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End PPCG support

This commit is contained in:
Ivan Carnimeo 2024-12-12 16:32:36 +01:00
parent 751be151c6
commit 1fadebd1d2
48 changed files with 34 additions and 4672 deletions
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1
Doc/release-notes
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@ -3,6 +3,7 @@ New in development version:
Hubbard projectors (I. Timrov, A. Carta, C. Ederer et al., arXiv:2411.03937)
* Extension of pp.x to visualize Hubbard projectors of DFT+U (I. Timrov)
* Modularization of DFPT routines into dfpt_kernel by Jae-Mo Lihm
* End support for PPCG diagonalization (I.C.)
Fixed in 7.4.1 version:
* Error in qexml_init might cause EPW to fail in some cases

10
GUI/PWgui/modules/pw/pw-event.tcl
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@ -452,30 +452,20 @@ tracevar diagonalization w {
'david*' {
widget diago_david_ndim enable
widget diago_cg_maxiter disable
widget diago_ppcg_maxiter disable
widget diago_rmm_ndim disable
widget diago_rmm_conv disable
}
'cg' {
widget diago_cg_maxiter enable
widget diago_ppcg_maxiter disable
widget diago_david_ndim disable
widget diago_rmm_ndim disable
widget diago_rmm_conv disable
}
'ppcg' {
widget diago_ppcg_maxiter enable
widget diago_cg_maxiter disable
widget diago_david_ndim disable
widget diago_rmm_ndim disable
widget diago_rmm_conv disable
}
'rmm*' {
widget diago_david_ndim enable
widget diago_rmm_ndim enable
widget diago_rmm_conv enable
widget diago_cg_maxiter disable
widget diago_ppcg_maxiter disable
}
default {
# 'paro'

18
GUI/PWgui/modules/pw/pw-help.tcl
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@ -3741,7 +3741,7 @@ MUCH slower than 'david' but uses less memory and is
<dl style="margin-left: 1.5em;">
<dt><tt><b>'ppcg'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
PPCG iterative diagonalization
PPCG iterative diagonalization (end support Dec 2024)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
@ -3808,22 +3808,6 @@ For conjugate gradient diagonalization: max number of iterations
}
# ------------------------------------------------------------------------
help diago_ppcg_maxiter -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>diago_ppcg_maxiter</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
For <b>ppcg</b> diagonalization: max number of iterations
</pre></blockquote>
</ul>
}
# ------------------------------------------------------------------------
help diago_david_ndim -helpfmt helpdoc -helptext {
<ul>

9
GUI/PWgui/modules/pw/pw.tcl
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@ -1202,7 +1202,7 @@ module PW -title "PWSCF GUI: module PW.x" -script {
-textvalue {
"Davidson with overlap matrix <david>"
"Conjugate-gradient band-by-band <cg>"
"PPCG iterative diagonalization <ppcg>"
"PPCG iterative diagonalization (end support Dec 2024) <ppcg>"
"ParO iterative diagonalization <paro>"
"RMM-DIIS iterative diagonalization <rmm-davidson>"
}
@ -1254,13 +1254,6 @@ module PW -title "PWSCF GUI: module PW.x" -script {
-fmt %d
}
var diago_ppcg_maxiter {
-label "Max. \# of iterations for PPCG (diago_ppcg_maxiter):"
-widget spinint
-validate posint
-fmt %d
}
separator -label "--- Davidson diagonalization ---"
var diago_david_ndim {

2
GUI/QE-modes/qe-modes/neb-mode.el
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@ -80,7 +80,7 @@
(defvar qe-end-namelist (list "&END" "/"))
;; neb's variables
(defvar neb-vars (list "A" "B" "C" "CI_scheme" "Hubbard_alpha" "Hubbard_beta" "Hubbard_occ" "ace" "adaptive_thr" "angle1" "angle2" "assume_isolated" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "closure" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "degauss_cond" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_gs_nblock" "diago_ppcg_maxiter" "diago_rmm_conv" "diago_rmm_ndim" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "dmft" "dmft_prefix" "ds" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutsolv" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "ensemble_energies" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exx_maxstep" "exxdiv_treatment" "fcp_conv_thr" "fcp_delta_t" "fcp_dynamics" "fcp_mass" "fcp_mu" "fcp_ndiis" "fcp_nraise" "fcp_scheme" "fcp_temperature" "fcp_tempw" "fcp_thr" "fcp_tolp" "fcp_velocity" "fire_alpha_init" "fire_dtmax" "fire_f_dec" "fire_f_inc" "fire_falpha" "fire_nmin" "first_last_opt" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "freeze_all_atoms" "gate" "gcscf_beta" "gcscf_conv_thr" "gcscf_mu" "gdir" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "ion_velocities" "iprint" "k_max" "k_min" "lambda" "laue_both_hands" "laue_buffer_left" "laue_buffer_right" "laue_expand_left" "laue_expand_right" "laue_nfit" "laue_starting_left" "laue_starting_right" "laue_wall" "laue_wall_epsilon" "laue_wall_lj6" "laue_wall_rho" "laue_wall_sigma" "laue_wall_z" "lberry" "lelfield" "lfcp" "lforcet" "lgcscf" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "mdiis1d_size" "mdiis1d_step" "mdiis3d_size" "mdiis3d_step" "minimum_image" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "nbnd_cond" "nelec_cond" "nextffield" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nsolv" "nspin" "nstep" "nstep_path" "ntyp" "num_of_images" "occupations" "one_atom_occupations" "opt_scheme" "origin_choice" "outdir" "path_thr" "pol_type" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "rism1d_bond_width" "rism1d_conv_thr" "rism1d_dielectric" "rism1d_maxstep" "rism1d_molesize" "rism1d_nproc" "rism3d_conv_level" "rism3d_conv_thr" "rism3d_maxstep" "rism3d_planar_average" "scf_must_converge" "sci_cb" "sci_vb" "screening_parameter" "sic_energy" "sic_gamma" "smear1d" "smear3d" "smearing" "solute_epsilon" "solute_lj" "solute_sigma" "space_group" "starting1d" "starting3d" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "string_method" "tefield" "temp_req" "tempv" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trism" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "twochem" "uniqueb" "upscale" "use_all_frac" "use_freezing" "use_masses" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
(defvar neb-vars (list "A" "B" "C" "CI_scheme" "Hubbard_alpha" "Hubbard_beta" "Hubbard_occ" "ace" "adaptive_thr" "angle1" "angle2" "assume_isolated" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "closure" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "degauss_cond" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_gs_nblock" "diago_rmm_conv" "diago_rmm_ndim" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "dmft" "dmft_prefix" "ds" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutsolv" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "ensemble_energies" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exx_maxstep" "exxdiv_treatment" "fcp_conv_thr" "fcp_delta_t" "fcp_dynamics" "fcp_mass" "fcp_mu" "fcp_ndiis" "fcp_nraise" "fcp_scheme" "fcp_temperature" "fcp_tempw" "fcp_thr" "fcp_tolp" "fcp_velocity" "fire_alpha_init" "fire_dtmax" "fire_f_dec" "fire_f_inc" "fire_falpha" "fire_nmin" "first_last_opt" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "freeze_all_atoms" "gate" "gcscf_beta" "gcscf_conv_thr" "gcscf_mu" "gdir" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "ion_velocities" "iprint" "k_max" "k_min" "lambda" "laue_both_hands" "laue_buffer_left" "laue_buffer_right" "laue_expand_left" "laue_expand_right" "laue_nfit" "laue_starting_left" "laue_starting_right" "laue_wall" "laue_wall_epsilon" "laue_wall_lj6" "laue_wall_rho" "laue_wall_sigma" "laue_wall_z" "lberry" "lelfield" "lfcp" "lforcet" "lgcscf" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "mdiis1d_size" "mdiis1d_step" "mdiis3d_size" "mdiis3d_step" "minimum_image" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "nbnd_cond" "nelec_cond" "nextffield" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nsolv" "nspin" "nstep" "nstep_path" "ntyp" "num_of_images" "occupations" "one_atom_occupations" "opt_scheme" "origin_choice" "outdir" "path_thr" "pol_type" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "rism1d_bond_width" "rism1d_conv_thr" "rism1d_dielectric" "rism1d_maxstep" "rism1d_molesize" "rism1d_nproc" "rism3d_conv_level" "rism3d_conv_thr" "rism3d_maxstep" "rism3d_planar_average" "scf_must_converge" "sci_cb" "sci_vb" "screening_parameter" "sic_energy" "sic_gamma" "smear1d" "smear3d" "smearing" "solute_epsilon" "solute_lj" "solute_sigma" "space_group" "starting1d" "starting3d" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "string_method" "tefield" "temp_req" "tempv" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trism" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "twochem" "uniqueb" "upscale" "use_all_frac" "use_freezing" "use_masses" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
;; neb's cards & keywords
(defvar neb-cards (list "ADDITIONAL_K_POINTS" "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "ATOMIC_VELOCITIES" "CELL_PARAMETERS" "CLIMBING_IMAGES" "CONSTRAINTS" "HUBBARD" "J0" "K_POINTS" "OCCUPATIONS" "SOLVENTS" "TOTAL_CHARGE" "U" "V" ))

2
GUI/QE-modes/qe-modes/pw-mode.el
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@ -80,7 +80,7 @@
(defvar qe-end-namelist (list "&END" "/"))
;; pw's variables
(defvar pw-vars (list "A" "B" "C" "Hubbard_alpha" "Hubbard_beta" "Hubbard_occ" "ace" "adaptive_thr" "angle1" "angle2" "assume_isolated" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "closure" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "degauss_cond" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_gs_nblock" "diago_ppcg_maxiter" "diago_rmm_conv" "diago_rmm_ndim" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "dmft" "dmft_prefix" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutsolv" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "ensemble_energies" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exx_maxstep" "exxdiv_treatment" "fcp_conv_thr" "fcp_delta_t" "fcp_dynamics" "fcp_mass" "fcp_mu" "fcp_ndiis" "fcp_nraise" "fcp_temperature" "fcp_tempw" "fcp_tolp" "fcp_velocity" "fire_alpha_init" "fire_dtmax" "fire_f_dec" "fire_f_inc" "fire_falpha" "fire_nmin" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "freeze_all_atoms" "gate" "gcscf_beta" "gcscf_conv_thr" "gcscf_mu" "gdir" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "ion_velocities" "iprint" "lambda" "laue_both_hands" "laue_buffer_left" "laue_buffer_right" "laue_expand_left" "laue_expand_right" "laue_nfit" "laue_starting_left" "laue_starting_right" "laue_wall" "laue_wall_epsilon" "laue_wall_lj6" "laue_wall_rho" "laue_wall_sigma" "laue_wall_z" "lberry" "lelfield" "lfcp" "lforcet" "lgcscf" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "mdiis1d_size" "mdiis1d_step" "mdiis3d_size" "mdiis3d_step" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "nbnd_cond" "nelec_cond" "nextffield" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nsolv" "nspin" "nstep" "ntyp" "occupations" "one_atom_occupations" "origin_choice" "outdir" "pol_type" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "rism1d_bond_width" "rism1d_conv_thr" "rism1d_dielectric" "rism1d_maxstep" "rism1d_molesize" "rism1d_nproc" "rism3d_conv_level" "rism3d_conv_thr" "rism3d_maxstep" "rism3d_planar_average" "scf_must_converge" "sci_cb" "sci_vb" "screening_parameter" "sic_energy" "sic_gamma" "smear1d" "smear3d" "smearing" "solute_epsilon" "solute_lj" "solute_sigma" "space_group" "starting1d" "starting3d" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "tefield" "tempv" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trism" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "twochem" "uniqueb" "upscale" "use_all_frac" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
(defvar pw-vars (list "A" "B" "C" "Hubbard_alpha" "Hubbard_beta" "Hubbard_occ" "ace" "adaptive_thr" "angle1" "angle2" "assume_isolated" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "closure" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "degauss_cond" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_gs_nblock" "diago_rmm_conv" "diago_rmm_ndim" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "dmft" "dmft_prefix" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutsolv" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "ensemble_energies" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exx_maxstep" "exxdiv_treatment" "fcp_conv_thr" "fcp_delta_t" "fcp_dynamics" "fcp_mass" "fcp_mu" "fcp_ndiis" "fcp_nraise" "fcp_temperature" "fcp_tempw" "fcp_tolp" "fcp_velocity" "fire_alpha_init" "fire_dtmax" "fire_f_dec" "fire_f_inc" "fire_falpha" "fire_nmin" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "freeze_all_atoms" "gate" "gcscf_beta" "gcscf_conv_thr" "gcscf_mu" "gdir" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "ion_velocities" "iprint" "lambda" "laue_both_hands" "laue_buffer_left" "laue_buffer_right" "laue_expand_left" "laue_expand_right" "laue_nfit" "laue_starting_left" "laue_starting_right" "laue_wall" "laue_wall_epsilon" "laue_wall_lj6" "laue_wall_rho" "laue_wall_sigma" "laue_wall_z" "lberry" "lelfield" "lfcp" "lforcet" "lgcscf" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "mdiis1d_size" "mdiis1d_step" "mdiis3d_size" "mdiis3d_step" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "nbnd_cond" "nelec_cond" "nextffield" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nsolv" "nspin" "nstep" "ntyp" "occupations" "one_atom_occupations" "origin_choice" "outdir" "pol_type" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "rism1d_bond_width" "rism1d_conv_thr" "rism1d_dielectric" "rism1d_maxstep" "rism1d_molesize" "rism1d_nproc" "rism3d_conv_level" "rism3d_conv_thr" "rism3d_maxstep" "rism3d_planar_average" "scf_must_converge" "sci_cb" "sci_vb" "screening_parameter" "sic_energy" "sic_gamma" "smear1d" "smear3d" "smearing" "solute_epsilon" "solute_lj" "solute_sigma" "space_group" "starting1d" "starting3d" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "tefield" "tempv" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trism" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "twochem" "uniqueb" "upscale" "use_all_frac" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
;; pw's cards & keywords
(defvar pw-cards (list "ADDITIONAL_K_POINTS" "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "ATOMIC_VELOCITIES" "CELL_PARAMETERS" "CONSTRAINTS" "HUBBARD" "J0" "K_POINTS" "OCCUPATIONS" "SOLVENTS" "U" "V" ))

2
GUI/QE-modes/qe-modes/pwtk-mode.el
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7
GUI/QE-modes/qe-modes/qe-funcs.el
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@ -6330,13 +6330,6 @@ ENDRULES
)
(defun pw-diago_ppcg_maxiter ()
(interactive)
(let ((value (read-string "Value of diago_ppcg_maxiter: ")))
(insert "diago_ppcg_maxiter = " value))
)
(defun pw-diago_rmm_conv ()
(interactive)
(let ((value (read-string "Value of diago_rmm_conv: ")))

2
GUI/QE-modes/qe-modes/qe-mode.el
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20
KS_Solvers/CMakeLists.txt
View File

@ -32,15 +32,6 @@ set(src_cg
CG/ccgdiagg_gpu.f90)
qe_enable_cuda_fortran("${src_cg}")
set(src_ppcg
PPCG/ppcg_gamma.f90
PPCG/ppcg_k.f90
# GPU
PPCG/ppcg_gamma_gpu.f90
PPCG/ppcg_k_gpu.f90
PPCG/generic_cublas.f90)
qe_enable_cuda_fortran("${src_ppcg}")
set(src_dense
DENSE/rotate_HSpsi_gamma.f90
DENSE/rotate_HSpsi_k.f90
@ -107,16 +98,6 @@ target_link_libraries(qe_kssolver_cg
qe_mpi_fortran
qe_devxlib)
qe_add_library(qe_kssolver_ppcg ${src_ppcg})
target_link_libraries(qe_kssolver_ppcg
PRIVATE
qe_scalapack
qe_openacc_fortran
qe_openmp_fortran
qe_lax
qe_utilx
qe_mpi_fortran)
qe_add_library(qe_kssolver_dense ${src_dense})
target_link_libraries(qe_kssolver_dense
PRIVATE
@ -160,7 +141,6 @@ qe_install_targets(
qe_kssolver_davidson
qe_kssolver_davidsonrci
qe_kssolver_cg
qe_kssolver_ppcg
qe_kssolver_paro
qe_kssolver_dense
qe_kssolver_rmmdiis)

15
KS_Solvers/Makefile
View File

@ -10,7 +10,7 @@ include ../make.inc
default: all
all: libdavid_rci libdavid libcg libppcg libparo librmm libdense libnewsolver libks_solvers.a ks_solver_interfaces.fh
all: libdavid_rci libdavid libcg libparo librmm libdense libnewsolver libks_solvers.a ks_solver_interfaces.fh
ALLOBJS = \
Davidson_RCI/david_rci.o \
@ -18,9 +18,6 @@ Davidson/cegterg.o \
Davidson/regterg.o \
CG/ccgdiagg.o \
CG/rcgdiagg.o \
PPCG/generic_cublas.o \
PPCG/ppcg_gamma.o \
PPCG/ppcg_k.o \
ParO/bpcg_gamma.o \
ParO/bpcg_k.o \
ParO/paro_gamma.o \
@ -56,10 +53,7 @@ DENSE/rotate_wfc_k_gpu.o \
DENSE/rotate_wfc_gamma_gpu.o \
DENSE/rotate_driver_cuf.o \
CG/rcgdiagg_gpu.o \
CG/ccgdiagg_gpu.o \
PPCG/generic_cublas.o \
PPCG/ppcg_gamma_gpu.o \
PPCG/ppcg_k_gpu.o
CG/ccgdiagg_gpu.o
# add here other objects, e.g. ParO/*.o NewSolver/*.o
@ -81,10 +75,6 @@ libcg :
if test -d CG ; then \
( cd CG ; $(MAKE) all || exit 1 ) ; fi
libppcg :
if test -d PPCG ; then \
( cd PPCG ; $(MAKE) all || exit 1 ) ; fi
libparo :
if test -d ParO ; then \
( cd ParO ; $(MAKE) all || exit 1 ) ; fi
@ -109,7 +99,6 @@ clean :
if test -d Davidson_RCI ; then ( cd Davidson_RCI ; $(MAKE) clean ) ; fi
if test -d Davidson ; then ( cd Davidson ; $(MAKE) clean ) ; fi
if test -d CG ; then ( cd CG ; $(MAKE) clean ) ; fi
if test -d PPCG ; then ( cd PPCG ; $(MAKE) clean ) ; fi
if test -d ParO ; then ( cd ParO ; $(MAKE) clean ) ; fi
if test -d RMM ; then ( cd RMM ; $(MAKE) clean ) ; fi
if test -d DENSE ; then ( cd DENSE ; $(MAKE) clean ) ; fi

25
KS_Solvers/PPCG/Makefile
View File

@ -1,25 +0,0 @@
# Makefile for PPCG
include ../../make.inc
# location of needed modules and included files (if any)
MODFLAGS= $(MOD_FLAG) ../../LAXlib $(MOD_FLAG) ../../UtilXlib $(MOD_FLAG).
PPCG = \
generic_cublas.o \
ppcg_gamma.o \
ppcg_gamma_gpu.o \
ppcg_k.o \
ppcg_k_gpu.o \
all : libppcg.a
libppcg.a: $(PPCG)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@
clean :
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
include make.depend

2
LR_Modules/c_bands_ph.f90
View File

@ -65,8 +65,6 @@ SUBROUTINE c_bands_nscf_ph( )
WRITE( stdout, '(5X,"Davidson diagonalization with overlap")' )
ELSE IF ( isolve == 1 ) THEN
WRITE( stdout, '(5X,"CG style diagonalization")')
ELSE IF ( isolve == 2 ) THEN
WRITE( stdout, '(5X,"PPCG style diagonalization")')
ELSE
CALL errore ( 'c_bands', 'invalid type of diagonalization', isolve)
END IF

3
Modules/control_flags.f90
View File

@ -210,10 +210,9 @@ MODULE control_flags
REAL(DP), PUBLIC :: &
ethr ! the convergence threshold for eigenvalues
INTEGER, PUBLIC :: &
isolve, &! index selecting Davidson, CG, PPCG, ParO or RMM diagonalization
isolve, &! index selecting Davidson, CG, ParO or RMM diagonalization
david, &! max dimension of subspace in Davidson diagonalization
max_cg_iter, &! maximum number of iterations in a CG call
max_ppcg_iter, &! maximum number of iterations in a PPCG call
rmm_ndim, &! max dimension of subspace in RMM-DIIS diagonalization
gs_nblock ! blocking size in Gram-Schmidt orthogonalization
LOGICAL, PUBLIC :: &

7
Modules/input_parameters.f90
View File

@ -907,7 +907,7 @@ MODULE input_parameters
!! dimension of mixing subspace. Used in PWscf only.
CHARACTER(len=80) :: diagonalization = 'david'
!! diagonalization = 'david', 'cg', 'ppcg', 'paro' or 'rmm'
!! diagonalization = 'david', 'cg', 'paro' or 'rmm'
!! algorithm used by PWscf for iterative diagonalization
REAL(DP) :: diago_thr_init = 0.0_DP
@ -918,11 +918,6 @@ MODULE input_parameters
!! max number of iterations for the first iterative diagonalization.
!! Using conjugate-gradient algorithm - used in PWscf only.
INTEGER :: diago_ppcg_maxiter = 100
!! max number of iterations for the first iterative diagonalization
!! using projected preconditioned conjugate-gradient algorithm -
!! used in PWscf only.
INTEGER :: diago_david_ndim = 4
!! dimension of the subspace used in Davidson diagonalization
!! used in PWscf only.

5
Modules/qes_bcast_module.f90
View File

@ -1471,9 +1471,6 @@ MODULE qes_bcast_module
CALL mp_bcast(obj%diago_cg_maxiter_ispresent, ionode_id, comm)
IF (obj%diago_cg_maxiter_ispresent) &
CALL mp_bcast(obj%diago_cg_maxiter, ionode_id, comm)
CALL mp_bcast(obj%diago_ppcg_maxiter_ispresent, ionode_id, comm)
IF (obj%diago_ppcg_maxiter_ispresent) &
CALL mp_bcast(obj%diago_ppcg_maxiter, ionode_id, comm)
CALL mp_bcast(obj%diago_david_ndim_ispresent, ionode_id, comm)
IF (obj%diago_david_ndim_ispresent) &
CALL mp_bcast(obj%diago_david_ndim, ionode_id, comm)
@ -3306,4 +3303,4 @@ MODULE qes_bcast_module
END SUBROUTINE qes_bcast_two_chem
!
!
END MODULE qes_bcast_module
END MODULE qes_bcast_module

11
Modules/qes_init_module.f90
View File

@ -2165,7 +2165,7 @@ MODULE qes_init_module
SUBROUTINE qes_init_electron_control(obj, tagname, diagonalization, mixing_mode, mixing_beta,&
conv_thr, mixing_ndim, max_nstep, tq_smoothing, tbeta_smoothing,&
diago_thr_init, diago_full_acc, exx_nstep, real_space_q,&
real_space_beta, diago_cg_maxiter, diago_ppcg_maxiter,&
real_space_beta, diago_cg_maxiter, &
diago_david_ndim, diago_rmm_ndim, diago_gs_nblock, diago_rmm_conv &
)
!
@ -2187,7 +2187,6 @@ MODULE qes_init_module
REAL(DP),INTENT(IN) :: diago_thr_init
LOGICAL,INTENT(IN) :: diago_full_acc
INTEGER,OPTIONAL,INTENT(IN) :: diago_cg_maxiter
INTEGER,OPTIONAL,INTENT(IN) :: diago_ppcg_maxiter
INTEGER,OPTIONAL,INTENT(IN) :: diago_david_ndim
INTEGER,OPTIONAL,INTENT(IN) :: diago_rmm_ndim
INTEGER,OPTIONAL,INTENT(IN) :: diago_gs_nblock
@ -2231,12 +2230,6 @@ MODULE qes_init_module
ELSE
obj%diago_cg_maxiter_ispresent = .FALSE.
END IF
IF ( PRESENT(diago_ppcg_maxiter)) THEN
obj%diago_ppcg_maxiter_ispresent = .TRUE.
obj%diago_ppcg_maxiter = diago_ppcg_maxiter
ELSE
obj%diago_ppcg_maxiter_ispresent = .FALSE.
END IF
IF ( PRESENT(diago_david_ndim)) THEN
obj%diago_david_ndim_ispresent = .TRUE.
obj%diago_david_ndim = diago_david_ndim
@ -5166,4 +5159,4 @@ MODULE qes_init_module
END SUBROUTINE qes_init_two_chem
!
!
END MODULE qes_init_module
END MODULE qes_init_module

30
Modules/qes_read_module.f90
View File

@ -5938,34 +5938,6 @@ MODULE qes_read_module
obj%diago_cg_maxiter_ispresent = .FALSE.
END IF
!
tmp_node_list => getElementsByTagname(xml_node, "diago_ppcg_maxiter")
tmp_node_list_size = getLength(tmp_node_list)
!
IF (tmp_node_list_size > 1) THEN
IF (PRESENT(ierr) ) THEN
CALL infomsg("qes_read:electron_controlType","diago_ppcg_maxiter: too many occurrences")
ierr = ierr + 1
ELSE
CALL errore("qes_read:electron_controlType","diago_ppcg_maxiter: too many occurrences",10)
END IF
END IF
!
IF (tmp_node_list_size>0) THEN
obj%diago_ppcg_maxiter_ispresent = .TRUE.
tmp_node => item(tmp_node_list, 0)
CALL extractDataContent(tmp_node, obj%diago_ppcg_maxiter , IOSTAT = iostat_)
IF ( iostat_ /= 0 ) THEN
IF ( PRESENT (ierr ) ) THEN
CALL infomsg("qes_read:electron_controlType","error reading diago_ppcg_maxiter")
ierr = ierr + 1
ELSE
CALL errore ("qes_read:electron_controlType","error reading diago_ppcg_maxiter",10)
END IF
END IF
ELSE
obj%diago_ppcg_maxiter_ispresent = .FALSE.
END IF
!
tmp_node_list => getElementsByTagname(xml_node, "diago_david_ndim")
tmp_node_list_size = getLength(tmp_node_list)
!
@ -15408,4 +15380,4 @@ MODULE qes_read_module
END SUBROUTINE qes_read_two_chem
!
!
END MODULE qes_read_module
END MODULE qes_read_module

3
Modules/qes_reset_module.f90
View File

@ -1165,7 +1165,6 @@ MODULE qes_reset_module
obj%real_space_q_ispresent = .FALSE.
obj%real_space_beta_ispresent = .FALSE.
obj%diago_cg_maxiter_ispresent = .FALSE.
obj%diago_ppcg_maxiter_ispresent = .FALSE.
obj%diago_david_ndim_ispresent = .FALSE.
obj%diago_rmm_ndim_ispresent = .FALSE.
obj%diago_gs_nblock_ispresent = .FALSE.
@ -2427,4 +2426,4 @@ MODULE qes_reset_module
END SUBROUTINE qes_reset_two_chem
!
!
END MODULE qes_reset_module
END MODULE qes_reset_module

4
Modules/qes_types_module.f90
View File

@ -807,8 +807,6 @@ MODULE qes_types_module
LOGICAL :: diago_full_acc
LOGICAL :: diago_cg_maxiter_ispresent = .FALSE.
INTEGER :: diago_cg_maxiter
LOGICAL :: diago_ppcg_maxiter_ispresent = .FALSE.
INTEGER :: diago_ppcg_maxiter
LOGICAL :: diago_david_ndim_ispresent = .FALSE.
INTEGER :: diago_david_ndim
LOGICAL :: diago_rmm_ndim_ispresent = .FALSE.
@ -2071,4 +2069,4 @@ MODULE qes_types_module
END TYPE espresso_type
!
!
END MODULE qes_types_module
END MODULE qes_types_module

7
Modules/qes_write_module.f90
View File

@ -1479,11 +1479,6 @@ MODULE qes_write_module
CALL xml_addCharacters(xp, obj%diago_cg_maxiter)
CALL xml_EndElement(xp, "diago_cg_maxiter")
END IF
IF (obj%diago_ppcg_maxiter_ispresent) THEN
CALL xml_NewElement(xp, "diago_ppcg_maxiter")
CALL xml_addCharacters(xp, obj%diago_ppcg_maxiter)
CALL xml_EndElement(xp, "diago_ppcg_maxiter")
END IF
IF (obj%diago_david_ndim_ispresent) THEN
CALL xml_NewElement(xp, "diago_david_ndim")
CALL xml_addCharacters(xp, obj%diago_david_ndim)
@ -3662,4 +3657,4 @@ MODULE qes_write_module
END SUBROUTINE qes_write_two_chem
!
END MODULE qes_write_module
END MODULE qes_write_module

5
Modules/qexsd_input.f90
View File

@ -227,7 +227,7 @@ MODULE qexsd_input
conv_thr, mixing_ndim, exx_nstep, max_nstep, tqr, real_space, &
tq_smoothing, tbeta_smoothing, &
diago_thr_init, diago_full_acc, &
diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim, &
diago_cg_maxiter, diago_david_ndim, &
diago_rmm_ndim, diago_rmm_conv, diago_gs_nblock)
!-------------------------------------------------------------------------------------------
!
@ -237,7 +237,7 @@ MODULE qexsd_input
CHARACTER(LEN=*),INTENT(IN) :: diagonalization,mixing_mode
REAL(DP),INTENT(IN) :: mixing_beta, conv_thr, diago_thr_init
INTEGER,INTENT(IN) :: mixing_ndim,exx_nstep, max_nstep, diago_cg_maxiter, &
diago_ppcg_maxiter, diago_david_ndim, &
diago_david_ndim, &
diago_rmm_ndim, diago_gs_nblock
LOGICAL,OPTIONAL,INTENT(IN) :: diago_full_acc,tqr, real_space, tq_smoothing, tbeta_smoothing, &
@ -251,7 +251,6 @@ MODULE qexsd_input
TQ_SMOOTHING= tq_smoothing, TBETA_SMOOTHING = tbeta_smoothing,&
REAL_SPACE_Q=tqr, REAL_SPACE_BETA = real_space, DIAGO_THR_INIT=diago_thr_init,&
DIAGO_FULL_ACC=diago_full_acc,DIAGO_CG_MAXITER=diago_cg_maxiter, &
DIAGO_PPCG_MAXITER=diago_ppcg_maxiter, &
DIAGO_RMM_NDIM=diago_rmm_ndim, DIAGO_RMM_CONV=diago_rmm_conv, &
DIAGO_GS_NBLOCK=diago_gs_nblock)
!

2
Modules/read_namelists.f90
View File

@ -405,7 +405,6 @@ MODULE read_namelists_module
diagonalization = 'david'
diago_thr_init = 0.0_DP
diago_cg_maxiter = 20
diago_ppcg_maxiter = 20
diago_david_ndim = 2
diago_rmm_ndim = 4
diago_rmm_conv = .FALSE.
@ -1164,7 +1163,6 @@ MODULE read_namelists_module
CALL mp_bcast( diagonalization, ionode_id, intra_image_comm )
CALL mp_bcast( diago_thr_init, ionode_id, intra_image_comm )
CALL mp_bcast( diago_cg_maxiter, ionode_id, intra_image_comm )
CALL mp_bcast( diago_ppcg_maxiter, ionode_id, intra_image_comm )
CALL mp_bcast( diago_david_ndim, ionode_id, intra_image_comm )
CALL mp_bcast( diago_rmm_ndim, ionode_id, intra_image_comm )
CALL mp_bcast( diago_rmm_conv, ionode_id, intra_image_comm )

1
PW/CMakeLists.txt
View File

@ -290,7 +290,6 @@ target_link_libraries(qe_pw
qe_lax
qe_kssolver_davidson
qe_kssolver_cg
qe_kssolver_ppcg
qe_kssolver_paro
qe_kssolver_rmmdiis
qe_kssolver_dense

8
PW/Doc/INPUT_PW.def
View File

@ -2206,7 +2206,7 @@ input_description -distribution {Quantum ESPRESSO} -package PWscf -program pw.x
}
opt -val {'ppcg'} {
PPCG iterative diagonalization
PPCG iterative diagonalization (end support on Dec 2024)
}
opt -val {'paro', 'ParO'} {
@ -2245,12 +2245,6 @@ input_description -distribution {Quantum ESPRESSO} -package PWscf -program pw.x
}
}
var diago_ppcg_maxiter -type INTEGER {
info {
For @b ppcg diagonalization: max number of iterations
}
}
var diago_david_ndim -type INTEGER {
default { 2 }
info {

302
PW/examples/example01/reference/al.band.ppcg.out
View File

@ -1,302 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/degironc/QE/gitlab/fork/q-e/tempdir/al.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 13 216 216 64
Max 31 31 14 218 218 65
Sum 121 121 55 869 869 259
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Al.pz-vbc.UPF
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.16 MB
Estimated total dynamical RAM > 0.66 MB
The potential is recalculated from file :
/home/degironc/QE/gitlab/fork/q-e/tempdir/al.save/charge-density.dat
Starting wfcs are 4 randomized atomic wfcs + 4 random wfcs
Band Structure Calculation
PPCG style diagonalization
ethr = 3.33E-08, avg # of iterations = 15.8
total cpu time spent up to now is 0.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594
k = 0.0000 0.0000 0.1000 ( 113 PWs) bands (ev):
-3.0960 20.2345 20.2345 20.4975 22.3537 23.6411 23.6411 25.9287
k = 0.0000 0.0000 0.2000 ( 109 PWs) bands (ev):
-2.8098 18.9730 18.9730 19.2306 21.8284 24.6166 25.3242 25.3242
k = 0.0000 0.0000 0.3000 ( 109 PWs) bands (ev):
-2.3374 17.8217 17.8217 17.9494 21.1220 21.9036 27.1375 27.1375
k = 0.0000 0.0000 0.4000 ( 101 PWs) bands (ev):
-1.6744 16.7876 16.8290 16.8290 19.2414 20.3615 28.9855 28.9855
k = 0.0000 0.0000 0.5000 ( 101 PWs) bands (ev):
-0.8359 15.7868 15.9782 15.9782 16.6942 19.6301 30.6862 30.7665
k = 0.0000 0.0000 0.6000 ( 105 PWs) bands (ev):
0.1793 14.2789 14.9597 15.2838 15.2838 18.9639 31.6188 32.4007
k = 0.0000 0.0000 0.7000 ( 104 PWs) bands (ev):
1.3651 12.0072 14.3128 14.7456 14.7456 18.4256 32.6725 33.8804
k = 0.0000 0.0000 0.8000 ( 104 PWs) bands (ev):
2.7094 9.8878 13.8492 14.3624 14.3624 18.0252 33.7772 35.2252
k = 0.0000 0.0000 0.9000 ( 108 PWs) bands (ev):
4.1819 7.9476 13.5676 14.1319 14.1319 17.7783 34.7373 36.3496
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
5.3310 6.6438 13.4745 14.0553 14.0553 17.6952 35.1698 36.8707
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594
k = 0.0000 0.1000 0.1000 ( 113 PWs) bands (ev):
-3.0011 18.9136 19.5392 21.3627 22.6653 23.4717 23.9539 26.8822
k = 0.0000 0.2000 0.2000 ( 105 PWs) bands (ev):
-2.4299 16.1143 17.2993 21.9193 22.8616 24.0950 24.5795 25.4076
k = 0.0000 0.3000 0.3000 ( 99 PWs) bands (ev):
-1.4870 13.5862 15.0768 21.6458 22.8444 23.7481 24.1181 24.8942
k = 0.0000 0.4000 0.4000 ( 101 PWs) bands (ev):
-0.1882 11.3801 13.0087 19.6780 21.7703 24.1281 24.9937 25.9731
k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev):
1.4594 9.5217 11.1700 17.9574 19.9890 25.7807 26.2523 27.3595
k = 0.0000 0.6000 0.6000 ( 101 PWs) bands (ev):
3.4333 8.0054 9.6038 16.5472 18.4499 27.7656 27.8168 29.0388
k = 0.0000 0.7000 0.7000 ( 101 PWs) bands (ev):
5.6963 6.8315 8.3756 15.4530 17.1962 26.1511 29.6916 30.0710
k = 0.0000 0.8000 0.8000 ( 102 PWs) bands (ev):
5.9965 7.2958 8.4235 14.6759 16.2199 22.4583 31.8163 32.6384
k = 0.0000 0.9000 0.9000 ( 102 PWs) bands (ev):
5.4971 6.8278 11.0939 14.2121 15.3774 19.2154 33.9822 35.2749
k = 0.0000 1.0000 1.0000 ( 108 PWs) bands (ev):
5.3310 6.6438 13.4745 14.0553 14.0553 17.6952 35.1698 36.8707
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594
k = 0.1000 0.1000 0.1000 ( 113 PWs) bands (ev):
-2.9062 17.7709 20.4031 20.4031 23.3001 23.7477 23.7477 27.0024
k = 0.2000 0.2000 0.2000 ( 107 PWs) bands (ev):
-2.0533 13.7137 19.6278 19.6278 23.0615 24.2362 24.2362 26.4754
k = 0.3000 0.3000 0.3000 ( 98 PWs) bands (ev):
-0.6503 9.9632 19.2750 19.2750 22.4589 22.4589 22.9269 26.5120
k = 0.4000 0.4000 0.4000 ( 105 PWs) bands (ev):
1.2756 6.6142 19.3716 19.3716 20.9653 20.9653 23.1545 24.9937
k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
3.5956 3.8188 19.8981 19.8981 19.9672 19.9672 23.7149 23.9815
Writing output data file al.save/
init_run : 0.00s CPU 0.01s WALL ( 1 calls)
electrons : 0.40s CPU 0.44s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.40s CPU 0.44s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
ppcg_k : 0.36s CPU 0.42s WALL ( 28 calls)
wfcrot : 0.03s CPU 0.02s WALL ( 28 calls)
Called by sum_band:
Called by ppcg_*:
h_psi : 0.18s CPU 0.20s WALL ( 555 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 108 calls)
Called by h_psi:
h_psi:pot : 0.18s CPU 0.20s WALL ( 555 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 555 calls)
vloc_psi : 0.18s CPU 0.19s WALL ( 555 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 555 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 555 calls)
fft : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.15s CPU 0.16s WALL ( 7508 calls)
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
Parallel routines
fft_scatt_xy : 0.01s CPU 0.03s WALL ( 7512 calls)
fft_scatt_yz : 0.06s CPU 0.06s WALL ( 7512 calls)
PWSCF : 0.79s CPU 0.85s WALL
This run was terminated on: 12:41:55 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

545
PW/examples/example01/reference/al.scf.ppcg.out
View File

@ -1,545 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:52
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 10 216 216 45
Max 31 31 11 218 218 46
Sum 121 121 43 869 869 181
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Al.pz-vbc.UPF
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375
k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0234375
k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0234375
k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0234375
k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0234375
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750
k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0468750
k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0468750
k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0468750
k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0468750
k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375
k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750
k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0468750
k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0468750
k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0468750
k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0468750
k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375
k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0468750
k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0468750
k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0468750
k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0468750
k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0234375
k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0468750
k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0468750
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0234375
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0468750
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0234375
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0234375
k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0234375
k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375
k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750
k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0468750
k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0468750
k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0468750
k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375
k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0468750
k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0468750
k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0468750
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0234375
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0468750
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0234375
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0234375
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0234375
k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0468750
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0468750
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0234375
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0234375
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.36 MB
Estimated total dynamical RAM > 1.45 MB
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 8.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
PPCG style diagonalization
ethr = 1.95E-04, avg # of iterations = 2.8
total cpu time spent up to now is 0.5 secs
total energy = -4.18725830 Ry
Harris-Foulkes estimate = -4.18806959 Ry
estimated scf accuracy < 0.00586766 Ry
iteration # 2 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.96E-04, avg # of iterations = 2.4
total cpu time spent up to now is 0.6 secs
total energy = -4.18723304 Ry
Harris-Foulkes estimate = -4.18727083 Ry
estimated scf accuracy < 0.00049876 Ry
iteration # 3 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.66E-05, avg # of iterations = 4.5
total cpu time spent up to now is 0.7 secs
total energy = -4.18725801 Ry
Harris-Foulkes estimate = -4.18725803 Ry
estimated scf accuracy < 0.00000331 Ry
iteration # 4 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.10E-07, avg # of iterations = 5.9
total cpu time spent up to now is 1.0 secs
total energy = -4.18725743 Ry
Harris-Foulkes estimate = -4.18725817 Ry
estimated scf accuracy < 0.00000408 Ry
iteration # 5 ecut= 15.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.10E-07, avg # of iterations = 4.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0625 0.0625 0.0625 ( 113 PWs) bands (ev):
-3.0797 19.3076 20.7687 20.7687 23.1341 23.1341
k = 0.0625 0.0625 0.1875 ( 111 PWs) bands (ev):
-2.7825 17.6261 19.1894 20.2773 22.4674 24.4737
k = 0.0625 0.0625 0.3125 ( 106 PWs) bands (ev):
-2.1900 16.0987 17.7534 18.9164 21.4298 21.8084
k = 0.0625 0.0625 0.4375 ( 103 PWs) bands (ev):
-1.3091 14.7953 16.5529 17.6162 18.3713 20.6643
k = 0.0625 0.0625 0.5625 ( 103 PWs) bands (ev):
-0.1498 13.7348 15.2346 15.5868 16.6095 19.8033
k = 0.0625 0.0625 0.6875 ( 105 PWs) bands (ev):
1.2794 12.3165 12.9850 14.8647 15.7974 19.0943
k = 0.0625 0.0625 0.8125 ( 105 PWs) bands (ev):
2.9583 9.6949 12.4280 14.3846 15.2587 18.6079
k = 0.0625 0.0625 0.9375 ( 103 PWs) bands (ev):
4.8012 7.3729 12.1590 14.1471 14.9896 18.3589
k = 0.0625 0.1875 0.1875 ( 108 PWs) bands (ev):
-2.4858 15.9032 18.1436 21.3064 23.3524 23.7856
k = 0.0625 0.1875 0.3125 ( 104 PWs) bands (ev):
-1.8949 14.3535 16.7501 20.7072 21.6903 23.3065
k = 0.0625 0.1875 0.4375 ( 103 PWs) bands (ev):
-1.0176 13.0419 15.5184 18.6013 19.5714 22.3329
k = 0.0625 0.1875 0.5625 ( 102 PWs) bands (ev):
0.1391 11.9822 14.4668 15.6004 18.5657 21.5049
k = 0.0625 0.1875 0.6875 ( 102 PWs) bands (ev):
1.5644 11.1708 12.5881 13.8692 17.7886 20.8345
k = 0.0625 0.1875 0.8125 ( 104 PWs) bands (ev):
3.2368 9.9115 10.7197 13.3154 17.2633 20.3729
k = 0.0625 0.1875 0.9375 ( 104 PWs) bands (ev):
5.0688 7.6401 10.4177 13.0521 17.0003 20.1369
k = 0.0625 0.3125 0.3125 ( 104 PWs) bands (ev):
-1.3097 12.7881 15.3549 21.4111 22.4619 23.4833
k = 0.0625 0.3125 0.4375 ( 101 PWs) bands (ev):
-0.4380 11.4707 14.1067 19.0234 21.9960 23.4258
k = 0.0625 0.3125 0.5625 ( 103 PWs) bands (ev):
0.7108 10.4082 13.0604 16.0838 21.1131 23.5045
k = 0.0625 0.3125 0.6875 ( 104 PWs) bands (ev):
2.1277 9.6067 12.1739 13.3553 20.3734 23.0358
k = 0.0625 0.3125 0.8125 ( 103 PWs) bands (ev):
3.7901 9.0573 10.4579 11.9433 19.8656 22.6358
k = 0.0625 0.3125 0.9375 ( 104 PWs) bands (ev):
5.6030 8.1191 8.8991 11.6130 19.6079 22.4241
k = 0.0625 0.4375 0.4375 ( 98 PWs) bands (ev):
0.4260 10.1492 12.8402 19.0290 21.0994 24.0188
k = 0.0625 0.4375 0.5625 ( 101 PWs) bands (ev):
1.5649 9.0862 11.7854 16.7675 21.3158 23.8776
k = 0.0625 0.4375 0.6875 ( 104 PWs) bands (ev):
2.9673 8.2851 10.9631 14.0396 22.3899 23.2849
k = 0.0625 0.4375 0.8125 ( 105 PWs) bands (ev):
4.6119 7.7495 10.3044 11.5748 22.6878 23.8328
k = 0.0625 0.4375 0.9375 ( 105 PWs) bands (ev):
6.3931 7.4661 8.9448 10.4212 22.4677 24.6836
k = 0.0625 0.5625 0.5625 ( 103 PWs) bands (ev):
2.6904 8.0227 10.7233 17.0676 19.0231 26.0923
k = 0.0625 0.5625 0.6875 ( 103 PWs) bands (ev):
4.0755 7.2235 9.9082 14.9934 19.5279 26.1777
k = 0.0625 0.5625 0.8125 ( 105 PWs) bands (ev):
5.6860 6.6998 9.3430 12.5062 20.9135 25.7071
k = 0.0625 0.6875 0.6875 ( 101 PWs) bands (ev):
5.4263 6.4366 9.0996 15.6027 17.3703 26.6302
k = 0.0625 0.6875 0.8125 ( 104 PWs) bands (ev):
5.8608 7.0399 8.5733 13.7268 18.1487 24.3659
k = 0.0625 0.8125 0.8125 ( 102 PWs) bands (ev):
5.3365 7.8454 8.7945 14.6310 16.1492 22.0439
k = 0.1875 0.1875 0.1875 ( 107 PWs) bands (ev):
-2.1898 14.2080 19.7035 19.7035 23.0946 24.4169
k = 0.1875 0.1875 0.3125 ( 103 PWs) bands (ev):
-1.6019 12.6564 18.2575 19.7001 21.8871 24.1379
k = 0.1875 0.1875 0.4375 ( 105 PWs) bands (ev):
-0.7292 11.3381 17.0422 18.5896 18.9497 24.1623
k = 0.1875 0.1875 0.5625 ( 104 PWs) bands (ev):
0.4238 10.2733 15.7515 16.0746 17.7757 23.3713
k = 0.1875 0.1875 0.6875 ( 105 PWs) bands (ev):
1.8457 9.4654 12.9091 15.3511 16.9735 22.7219
k = 0.1875 0.1875 0.8125 ( 104 PWs) bands (ev):
3.5136 8.8966 10.3144 14.8699 16.4261 22.2723
k = 0.1875 0.3125 0.3125 ( 102 PWs) bands (ev):
-1.0180 11.0932 17.3994 20.7075 21.7720 23.2785
k = 0.1875 0.3125 0.4375 ( 103 PWs) bands (ev):
-0.1503 9.7669 16.2020 19.2545 20.4580 23.5595
k = 0.1875 0.3125 0.5625 ( 106 PWs) bands (ev):
0.9944 8.6946 15.1665 16.3382 19.6303 24.4258
k = 0.1875 0.3125 0.6875 ( 103 PWs) bands (ev):
2.4087 7.8868 13.3831 14.5391 18.9094 24.8576
k = 0.1875 0.3125 0.8125 ( 104 PWs) bands (ev):
4.0640 7.3417 10.8137 13.9894 18.4051 24.5588
k = 0.1875 0.4375 0.4375 ( 101 PWs) bands (ev):
0.7109 8.4338 14.9986 19.2759 21.2448 22.2836
k = 0.1875 0.4375 0.5625 ( 103 PWs) bands (ev):
1.8461 7.3552 13.9713 17.0145 21.4663 22.2909
k = 0.1875 0.4375 0.6875 ( 101 PWs) bands (ev):
3.2462 6.5442 13.1255 14.3435 21.5717 22.7623
k = 0.1875 0.4375 0.8125 ( 103 PWs) bands (ev):
4.8733 6.0143 11.5323 12.8296 21.1473 24.1573
k = 0.1875 0.5625 0.5625 ( 103 PWs) bands (ev):
2.9685 6.2744 12.9436 17.3102 19.2582 24.3074
k = 0.1875 0.5625 0.6875 ( 103 PWs) bands (ev):
4.3403 5.4705 12.1437 15.2504 19.7671 24.5023
k = 0.1875 0.6875 0.6875 ( 101 PWs) bands (ev):
4.6029 5.7552 11.3582 15.8453 17.6337 26.7367
k = 0.3125 0.3125 0.3125 ( 98 PWs) bands (ev):
-0.4378 9.5218 19.2621 19.2621 22.2492 22.2492
k = 0.3125 0.3125 0.4375 ( 103 PWs) bands (ev):
0.4238 8.1833 18.0354 19.5087 19.7048 22.9994
k = 0.3125 0.3125 0.5625 ( 104 PWs) bands (ev):
1.5635 7.1008 16.7600 17.0583 18.8537 24.0153
k = 0.3125 0.3125 0.6875 ( 105 PWs) bands (ev):
2.9665 6.2852 13.9562 16.3266 18.1470 25.2903
k = 0.3125 0.4375 0.4375 ( 103 PWs) bands (ev):
1.2792 6.8358 17.4110 19.7706 20.7820 21.3528
k = 0.3125 0.4375 0.5625 ( 103 PWs) bands (ev):
2.4089 5.7460 16.4380 17.5062 20.7542 21.8472
k = 0.3125 0.4375 0.6875 ( 103 PWs) bands (ev):
3.7928 4.9322 14.6890 15.7815 20.2150 23.0301
k = 0.3125 0.5625 0.5625 ( 105 PWs) bands (ev):
3.5179 4.6557 15.4926 17.7991 19.6745 22.7873
k = 0.4375 0.4375 0.4375 ( 105 PWs) bands (ev):
2.1279 5.4737 19.5275 19.5275 20.5238 20.5238
k = 0.4375 0.4375 0.5625 ( 106 PWs) bands (ev):
3.2422 4.3789 18.1679 18.5363 20.0806 21.5258
the Fermi energy is 8.2615 ev
! total energy = -4.18725747 Ry
Harris-Foulkes estimate = -4.18725747 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.93900635 Ry
hartree contribution = 0.00980673 Ry
xc contribution = -1.63461306 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = 0.00037704 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -17.35
-0.00011796 -0.00000000 -0.00000000 -17.35 -0.00 -0.00
-0.00000000 -0.00011796 0.00000000 -0.00 -17.35 0.00
-0.00000000 0.00000000 -0.00011796 -0.00 0.00 -17.35
Writing output data file al.save/
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.89s CPU 1.06s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.84s CPU 0.99s WALL ( 6 calls)
sum_band : 0.04s CPU 0.06s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 900 calls)
ppcg_k : 0.74s CPU 0.88s WALL ( 360 calls)
wfcrot : 0.10s CPU 0.12s WALL ( 300 calls)
Called by sum_band:
Called by ppcg_*:
h_psi : 0.44s CPU 0.52s WALL ( 1930 calls)
cdiaghg : 0.05s CPU 0.04s WALL ( 695 calls)
Called by h_psi:
h_psi:pot : 0.44s CPU 0.52s WALL ( 1930 calls)
h_psi:calbec : 0.03s CPU 0.02s WALL ( 1930 calls)
vloc_psi : 0.39s CPU 0.48s WALL ( 1930 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 1930 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 2230 calls)
fft : 0.00s CPU 0.00s WALL ( 24 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.37s CPU 0.45s WALL ( 22818 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.08s WALL ( 22848 calls)
fft_scatt_yz : 0.12s CPU 0.15s WALL ( 22848 calls)
PWSCF : 1.01s CPU 1.21s WALL
This run was terminated on: 12:41:54 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

312
PW/examples/example01/reference/cu.band.ppcg.out
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@ -1,312 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:57
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/degironc/QE/gitlab/fork/q-e/tempdir/cu.save/
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 82
Max 119 38 16 1684 312 83
Sum 475 151 61 6735 1243 331
bravais-lattice index = 2
lattice parameter (alat) = 6.7300 a.u.
unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Cu read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: 404e0800fcb7d0a40f210bcae0ee04dc
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286
Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 3.75 MB
Estimated total dynamical RAM > 15.01 MB
The potential is recalculated from file :
/home/degironc/QE/gitlab/fork/q-e/tempdir/cu.save/charge-density.dat
Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs
Band Structure Calculation
PPCG style diagonalization
ethr = 9.09E-09, avg # of iterations = 13.9
total cpu time spent up to now is 1.1 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
k = 0.0000 0.0000 0.1000 ( 169 PWs) bands (ev):
5.1159 11.1695 11.2394 11.2394 12.0624 12.1117 38.3442 39.7394
k = 0.0000 0.0000 0.2000 ( 165 PWs) bands (ev):
5.4880 11.0584 11.3325 11.3325 11.9640 12.1533 37.3085 37.7409
k = 0.0000 0.0000 0.3000 ( 161 PWs) bands (ev):
6.0906 10.8871 11.4838 11.4838 11.8225 12.2183 35.7814 35.7910
k = 0.0000 0.0000 0.4000 ( 161 PWs) bands (ev):
6.8875 10.6738 11.6829 11.6857 11.6857 12.3007 33.9678 33.9678
k = 0.0000 0.0000 0.5000 ( 165 PWs) bands (ev):
7.7949 10.4411 11.6388 11.9263 11.9263 12.3924 32.3402 32.3402
k = 0.0000 0.0000 0.6000 ( 161 PWs) bands (ev):
8.6213 10.2121 11.8889 12.1877 12.1877 12.4846 30.7573 30.9307
k = 0.0000 0.0000 0.7000 ( 162 PWs) bands (ev):
9.1059 10.0087 12.4441 12.4441 12.5686 12.6863 27.8393 29.7730
k = 0.0000 0.0000 0.8000 ( 162 PWs) bands (ev):
9.2555 9.8494 12.6353 12.6640 12.6640 13.9747 25.1926 28.9048
k = 0.0000 0.0000 0.9000 ( 162 PWs) bands (ev):
9.2689 9.7481 12.6782 12.8140 12.8140 15.3582 23.0583 28.3640
k = 0.0000 0.0000 1.0000 ( 150 PWs) bands (ev):
9.2633 9.7137 12.6932 12.8676 12.8676 16.0646 22.1106 28.1800
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
k = 0.0000 0.1000 0.1000 ( 169 PWs) bands (ev):
5.2406 11.1489 11.2541 11.2662 12.0532 12.1048 37.2043 38.2095
k = 0.0000 0.2000 0.2000 ( 163 PWs) bands (ev):
5.9707 10.9967 11.3771 11.3866 11.9417 12.1782 33.7498 34.5133
k = 0.0000 0.3000 0.3000 ( 160 PWs) bands (ev):
7.1064 10.8156 11.3732 11.5888 11.8151 12.4638 30.4022 31.1644
k = 0.0000 0.4000 0.4000 ( 154 PWs) bands (ev):
8.4628 10.6866 11.1962 11.7348 11.8360 13.0689 27.3487 28.3099
k = 0.0000 0.5000 0.5000 ( 164 PWs) bands (ev):
9.6291 10.6834 10.9007 11.7496 12.0992 14.2092 24.5979 26.0261
k = 0.0000 0.6000 0.6000 ( 166 PWs) bands (ev):
10.1563 10.5439 10.8609 11.8801 12.3507 16.1982 22.1412 24.3520
k = 0.0000 0.7000 0.7000 ( 170 PWs) bands (ev):
10.0459 10.2403 11.2453 12.1093 12.5670 18.9501 19.9757 23.2592
k = 0.0000 0.8000 0.8000 ( 170 PWs) bands (ev):
9.6807 9.9879 11.8243 12.3806 12.7311 18.1241 22.0048 22.8476
k = 0.0000 0.9000 0.9000 ( 162 PWs) bands (ev):
9.3789 9.7871 12.4944 12.6052 12.8330 16.6915 22.1944 25.8673
k = 0.0000 1.0000 1.0000 ( 150 PWs) bands (ev):
9.2633 9.7137 12.6932 12.8676 12.8676 16.0646 22.1106 28.1800
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2080 11.2080 11.2080 12.0974 12.0974 38.8597 41.0135
k = 0.1000 0.1000 0.1000 ( 168 PWs) bands (ev):
5.3643 11.1308 11.2779 11.2779 12.0733 12.0733 35.6746 39.3830
k = 0.2000 0.2000 0.2000 ( 159 PWs) bands (ev):
6.4308 10.9802 11.3824 11.3824 12.0984 12.0984 30.1329 38.8262
k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev):
7.9094 11.0714 11.3348 11.3348 12.3248 12.3248 25.0872 38.0364
k = 0.4000 0.4000 0.4000 ( 162 PWs) bands (ev):
8.9155 11.2229 11.2229 12.1733 12.5974 12.5974 20.8520 37.3026
k = 0.5000 0.5000 0.5000 ( 156 PWs) bands (ev):
9.1170 11.1734 11.1734 12.7128 12.7128 13.4641 18.6450 37.0215
Writing output data file cu.save/
init_run : 0.14s CPU 0.15s WALL ( 1 calls)
electrons : 0.43s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.13s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 0.43s CPU 0.48s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.00s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
ppcg_k : 0.42s CPU 0.46s WALL ( 28 calls)
wfcrot : 0.02s CPU 0.02s WALL ( 28 calls)
Called by sum_band:
Called by ppcg_*:
h_psi : 0.15s CPU 0.20s WALL ( 539 calls)
s_psi : 0.01s CPU 0.01s WALL ( 539 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 105 calls)
Called by h_psi:
h_psi:pot : 0.15s CPU 0.20s WALL ( 539 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 539 calls)
vloc_psi : 0.15s CPU 0.17s WALL ( 539 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 539 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 539 calls)
fft : 0.00s CPU 0.00s WALL ( 6 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 0.12s CPU 0.15s WALL ( 6662 calls)
interpolate : 0.00s CPU 0.00s WALL ( 1 calls)
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.02s WALL ( 6669 calls)
fft_scatt_yz : 0.06s CPU 0.05s WALL ( 6669 calls)
PWSCF : 1.08s CPU 1.15s WALL
This run was terminated on: 12:41:58 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

434
PW/examples/example01/reference/cu.scf.ppcg.out
View File

@ -1,434 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 37 15 1683 309 76
Max 119 38 16 1684 312 77
Sum 475 151 61 6735 1243 307
bravais-lattice index = 2
lattice parameter (alat) = 6.7300 a.u.
unit-cell volume = 76.2053 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.730000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Cu read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: 404e0800fcb7d0a40f210bcae0ee04dc
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250
k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375
k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500
k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500
k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500
k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500
k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500
k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750
k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375
k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500
k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500
k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750
k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375
k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500
k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750
k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188
k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500
k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000
k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500
k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500
k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375
Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 4.77 MB
Estimated total dynamical RAM > 19.06 MB
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
Starting wfcs are 6 randomized atomic wfcs + 4 random wfcs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 7.5
total cpu time spent up to now is 0.8 secs
total energy = -87.72637792 Ry
Harris-Foulkes estimate = -87.90787383 Ry
estimated scf accuracy < 0.24636843 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.24E-03, avg # of iterations = 5.2
total cpu time spent up to now is 1.0 secs
total energy = -87.80760003 Ry
Harris-Foulkes estimate = -87.90698959 Ry
estimated scf accuracy < 0.20062746 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.82E-03, avg # of iterations = 4.1
total cpu time spent up to now is 1.1 secs
total energy = -87.84012531 Ry
Harris-Foulkes estimate = -87.84061022 Ry
estimated scf accuracy < 0.00089607 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 8.15E-06, avg # of iterations = 5.8
total cpu time spent up to now is 1.4 secs
total energy = -87.84036238 Ry
Harris-Foulkes estimate = -87.84037930 Ry
estimated scf accuracy < 0.00004108 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 3.73E-07, avg # of iterations = 4.3
total cpu time spent up to now is 1.5 secs
total energy = -87.84037035 Ry
Harris-Foulkes estimate = -87.84037018 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.49E-10, avg # of iterations = 6.9
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9903 11.2079 11.2079 11.2079 12.0973 12.0973 38.8597 41.0135
41.0135 41.0135
k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev):
5.5711 11.0932 11.3097 11.3097 12.0669 12.0669 34.2720 39.2718
39.7091 39.7091
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1557 10.9586 11.3780 11.3780 12.1895 12.1895 27.5291 38.3743
38.3743 38.4657
k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev):
8.7609 11.2482 11.2482 11.7747 12.5380 12.5380 21.8063 37.4532
37.7377 37.7377
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1170 11.1734 11.1734 12.7128 12.7128 13.4641 18.6450 37.0206
37.6117 37.6117
k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev):
5.7621 10.9791 11.4012 11.4012 11.8965 12.1832 36.7464 36.7464
36.7676 38.6742
k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev):
7.0146 10.7555 11.4384 11.5593 11.9800 12.3153 30.0792 34.8365
36.4462 38.9420
k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev):
8.7305 10.8328 11.1874 11.4957 12.6006 12.8120 23.9444 34.0869
34.9384 36.6378
k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev):
9.3877 10.9696 11.3766 11.6253 12.7249 14.6420 19.3239 32.8144
34.6298 36.4064
k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev):
9.3157 11.0431 11.3758 11.4872 12.4917 14.0580 20.5857 31.5897
36.5324 37.3113
k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev):
8.2144 10.8131 11.2623 11.5139 12.0383 12.8290 25.8879 31.4958
39.3197 39.7095
k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev):
6.4956 10.9048 11.3983 11.4804 11.8764 12.2857 32.0423 32.7831
41.5265 42.4816
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7949 10.4410 11.6387 11.9263 11.9263 12.3923 32.3402 32.3402
33.7606 34.5455
k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev):
9.0249 10.2403 11.4561 12.0262 12.6292 12.9910 26.9793 30.3544
31.0989 35.0378
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7715 10.3342 11.2704 11.9014 12.7566 15.5328 21.6021 27.6759
31.3024 35.1337
k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev):
10.0234 10.5317 11.0742 11.7967 12.5137 16.7767 20.0947 26.0432
32.9720 35.8425
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6291 10.6833 10.9006 11.7496 12.0992 14.2092 24.5979 26.0261
35.8996 37.3882
k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev):
9.2095 9.9226 12.5607 12.5607 12.6045 13.2888 26.4718 29.3002
29.3002 33.3084
k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev):
9.4548 9.8771 12.2083 12.4770 12.8018 15.9146 23.7235 25.2529
29.0135 34.1896
k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev):
9.8660 10.1145 11.5136 12.2447 12.6563 19.0073 20.5159 22.9147
30.3249 34.7839
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2633 9.7137 12.6931 12.8676 12.8676 16.0646 22.1106 28.1800
28.1800 32.9239
k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev):
8.3847 10.5308 11.2087 11.9355 11.9884 12.8668 28.3796 29.1682
34.7033 39.7253
k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev):
9.6556 10.6105 10.9314 11.8059 12.4660 14.3827 22.9168 28.5923
31.6514 39.6662
k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev):
9.8947 10.5934 11.1652 11.6938 12.6541 16.6922 19.1441 29.3155
29.7919 39.3673
k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev):
9.6182 10.1206 11.4222 12.3990 12.5568 14.7922 25.8715 26.6516
27.2672 37.8997
k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev):
9.9980 10.2706 11.1299 12.1308 12.7400 18.0190 21.2267 24.7952
27.1028 39.0192
k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev):
10.2772 10.4614 10.7070 12.0096 12.5609 17.1279 21.9663 24.2081
28.8753 40.2134
k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev):
9.5981 9.9508 11.8902 12.4294 12.8678 17.7243 22.3926 24.9303
26.0248 37.2959
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0338 10.6837 10.6837 12.0641 12.8682 20.9526 20.9526 23.1344
24.0554 44.6539
the Fermi energy is 14.5033 ev
! total energy = -87.84037038 Ry
Harris-Foulkes estimate = -87.84037036 Ry
estimated scf accuracy < 1.8E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.24682556 Ry
hartree contribution = 18.89607338 Ry
xc contribution = -14.05725827 Ry
ewald contribution = -82.43214130 Ry
smearing contrib. (-TS) = -0.00021862 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -10.72
-0.00007288 0.00000000 0.00000000 -10.72 0.00 0.00
0.00000000 -0.00007288 -0.00000000 0.00 -10.72 -0.00
0.00000000 -0.00000000 -0.00007288 0.00 -0.00 -10.72
Writing output data file cu.save/
init_run : 0.18s CPU 0.18s WALL ( 1 calls)
electrons : 1.26s CPU 1.41s WALL ( 1 calls)
forces : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.07s CPU 0.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.13s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 1.13s CPU 1.25s WALL ( 6 calls)
sum_band : 0.08s CPU 0.11s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls)
newd : 0.05s CPU 0.05s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 435 calls)
ppcg_k : 1.01s CPU 1.12s WALL ( 174 calls)
wfcrot : 0.14s CPU 0.14s WALL ( 174 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 174 calls)
addusdens : 0.04s CPU 0.04s WALL ( 6 calls)
Called by ppcg_*:
h_psi : 0.55s CPU 0.59s WALL ( 1037 calls)
s_psi : 0.02s CPU 0.03s WALL ( 1037 calls)
cdiaghg : 0.04s CPU 0.04s WALL ( 362 calls)
Called by h_psi:
h_psi:pot : 0.55s CPU 0.59s WALL ( 1037 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 1037 calls)
vloc_psi : 0.48s CPU 0.51s WALL ( 1037 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 1037 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 1356 calls)
fft : 0.02s CPU 0.01s WALL ( 46 calls)
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
fftw : 0.44s CPU 0.48s WALL ( 21936 calls)
interpolate : 0.00s CPU 0.00s WALL ( 7 calls)
Parallel routines
fft_scatt_xy : 0.08s CPU 0.08s WALL ( 21995 calls)
fft_scatt_yz : 0.14s CPU 0.17s WALL ( 21995 calls)
PWSCF : 1.80s CPU 1.97s WALL
This run was terminated on: 12:41:57 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

441
PW/examples/example01/reference/ni.band.ppcg.out
View File

@ -1,441 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:42: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/degironc/QE/gitlab/fork/q-e/tempdir/ni.save/
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 70
Max 106 35 14 1402 267 71
Sum 421 139 55 5601 1067 283
bravais-lattice index = 2
lattice parameter (alat) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: 1dd41f782accaa3d7277678a275dfa91
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.700
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 6.11 MB
Estimated total dynamical RAM > 24.44 MB
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000015 0.000000
The potential is recalculated from file :
/home/degironc/QE/gitlab/fork/q-e/tempdir/ni.save/charge-density.dat
Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs
Band Structure Calculation
PPCG style diagonalization
ethr = 1.00E-08, avg # of iterations = 13.4
total cpu time spent up to now is 2.3 secs
End of band structure calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725
k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
5.8865 12.6065 12.7011 12.7011 13.9081 13.9765 39.6517 43.2937
k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
6.2976 12.4533 12.8236 12.8236 13.7686 14.0320 39.1208 41.4362
k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
6.9592 12.2186 13.0225 13.0225 13.5680 14.1189 38.4943 39.4283
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
7.8229 11.9310 13.2898 13.2898 13.3665 14.2294 37.4888 37.4888
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
8.7820 11.6202 13.2850 13.6103 13.6103 14.3530 35.6878 35.6878
k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
9.6147 11.3180 13.5556 13.9609 13.9609 14.4780 33.7648 34.0937
k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
10.0687 11.0525 14.3083 14.3083 14.4221 14.5919 30.9485 32.7618
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
10.1836 10.8464 14.6093 14.6093 14.6831 15.7791 28.3000 31.7482
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
10.1712 10.7161 14.7420 14.8166 14.8166 17.1864 26.1701 31.1098
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
10.1558 10.6717 14.7623 14.8909 14.8909 17.8702 25.2537 30.8908
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725
k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
6.0244 12.5772 12.7202 12.7367 13.8947 13.9655 39.2125 41.5786
k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
6.8278 12.3663 12.8887 12.8939 13.7364 14.0517 36.7267 37.7932
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
8.0617 12.1196 12.8985 13.1607 13.5578 14.4028 33.5665 34.3285
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
9.5103 11.9476 12.6680 13.4443 13.4896 15.1480 30.4697 31.3729
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.7482 11.9461 12.2719 13.4616 13.8432 16.4456 27.5773 29.0187
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
11.3074 11.8028 12.1808 13.6370 14.1839 18.5593 24.9245 27.3349
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
11.1346 11.4017 12.6821 13.9495 14.4788 21.4439 22.5271 26.2903
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
10.6787 11.0453 13.4371 14.3240 14.7037 20.4107 24.6949 25.8973
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
10.3009 10.7705 14.3413 14.6381 14.8435 18.6914 25.3031 28.6529
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
10.1558 10.6717 14.7623 14.8909 14.8909 17.8702 25.2537 30.8908
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725
k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
6.1610 12.5513 12.7522 12.7522 13.9209 13.9209 38.3945 41.3938
k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
7.3260 12.3392 12.9014 12.9014 13.9340 13.9340 33.2716 40.5233
k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
8.8742 12.4413 12.8603 12.8603 14.2098 14.2098 28.1066 39.5580
k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
9.8316 12.7216 12.7216 13.6777 14.5693 14.5693 23.7243 38.6699
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.0110 12.6582 12.6582 14.7250 14.7250 14.9651 21.5204 38.3268
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 39.8448 44.2997
k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
5.9203 13.3026 13.4021 13.4021 14.5524 14.6243 39.6414 43.3596
k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
6.3316 13.1389 13.5281 13.5281 14.4042 14.6817 39.1550 41.5375
k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
6.9948 12.8885 13.7333 13.7333 14.1879 14.7716 38.5774 39.5452
k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
7.8660 12.5825 13.9597 14.0099 14.0099 14.8860 37.6081 37.6981
k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
8.8523 12.2526 13.8276 14.3430 14.3430 15.0140 35.8012 35.8012
k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
9.7613 11.9327 13.9940 14.7094 14.7094 15.1435 33.8983 34.1948
k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
10.3339 11.6522 14.7092 15.0748 15.0748 15.2615 31.1242 32.8465
k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
10.5343 11.4348 15.3560 15.3937 15.3937 15.9394 28.5191 31.8158
k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
10.5601 11.2976 15.4171 15.6145 15.6145 17.2558 26.4416 31.1640
k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
10.5549 11.2509 15.4383 15.6939 15.6939 17.8939 25.5604 30.9399
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 39.8448 44.2997
k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
6.0583 13.2693 13.4227 13.4379 14.5382 14.6129 39.2359 41.6391
k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
6.8635 13.0380 13.5817 13.6042 14.3705 14.7088 36.8516 37.8792
k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
8.1096 12.7642 13.5546 13.8832 14.1809 15.0856 33.7462 34.4386
k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
9.6073 12.5651 13.2758 14.0592 14.2273 15.8223 30.6829 31.5071
k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.9794 12.5410 12.8231 14.0740 14.5974 17.0175 27.8129 29.1795
k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
11.7417 12.2745 12.7612 14.2546 14.9540 18.9606 25.1729 27.5284
k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
11.6489 11.8625 13.2606 14.5803 15.2627 21.7126 22.7759 26.5206
k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
11.1129 11.5992 14.0365 14.9737 15.4981 20.6382 24.9112 26.1314
k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
10.7063 11.3473 15.0167 15.3061 15.6444 18.8427 25.6022 28.7624
k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
10.5549 11.2509 15.4383 15.6939 15.6939 17.8939 25.5604 30.9399
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 39.8448 44.2997
k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
6.1950 13.2390 13.4548 13.4548 14.5662 14.5662 38.4625 41.3979
k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
7.3675 12.9854 13.5945 13.5945 14.5925 14.5925 33.4287 40.5082
k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
8.9858 12.9623 13.5192 13.5192 14.9109 14.9109 28.3278 39.5353
k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
10.1621 13.3582 13.3582 13.8863 15.3030 15.3030 24.0407 38.6352
k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
10.4368 13.2878 13.2878 14.9691 15.4705 15.4705 21.9460 38.2873
Writing output data file ni.save/
init_run : 0.22s CPU 0.23s WALL ( 1 calls)
electrons : 0.81s CPU 0.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.20s CPU 0.20s WALL ( 1 calls)
Called by electrons:
c_bands : 0.81s CPU 0.89s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 56 calls)
ppcg_k : 0.78s CPU 0.85s WALL ( 56 calls)
wfcrot : 0.02s CPU 0.04s WALL ( 56 calls)
Called by sum_band:
Called by ppcg_*:
h_psi : 0.36s CPU 0.40s WALL ( 1040 calls)
s_psi : 0.02s CPU 0.03s WALL ( 1040 calls)
cdiaghg : 0.03s CPU 0.02s WALL ( 204 calls)
Called by h_psi:
h_psi:pot : 0.36s CPU 0.39s WALL ( 1040 calls)
h_psi:calbec : 0.02s CPU 0.03s WALL ( 1040 calls)
vloc_psi : 0.30s CPU 0.33s WALL ( 1040 calls)
add_vuspsi : 0.04s CPU 0.03s WALL ( 1040 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 1040 calls)
fft : 0.00s CPU 0.00s WALL ( 11 calls)
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
fftw : 0.26s CPU 0.28s WALL ( 12942 calls)
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
davcio : 0.00s CPU 0.00s WALL ( 112 calls)
Parallel routines
fft_scatt_xy : 0.03s CPU 0.04s WALL ( 12955 calls)
fft_scatt_yz : 0.09s CPU 0.10s WALL ( 12955 calls)
PWSCF : 2.20s CPU 2.32s WALL
This run was terminated on: 12:42: 7 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

393
PW/examples/example01/reference/ni.scf.ppcg.out
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@ -1,393 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:58
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 105 34 13 1399 266 64
Max 106 35 14 1402 267 65
Sum 421 139 55 5601 1067 259
bravais-lattice index = 2
lattice parameter (alat) = 6.4800 a.u.
unit-cell volume = 68.0244 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Ni.pz-nd-rrkjus.UPF
MD5 check sum: 1dd41f782accaa3d7277678a275dfa91
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69000 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.700
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0117188
k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0117188
k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0117188
k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0117188
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0117188
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0234375
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0234375
k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0234375
k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0234375
k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0234375
k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0234375
k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0117188
k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0234375
k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0234375
k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0234375
k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0234375
k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0234375
k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0117188
k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0234375
k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0234375
k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0234375
k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0234375
k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0117188
k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0234375
k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0234375
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0117188
k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0117188
k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0117188
k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0234375
k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0234375
k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0234375
k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0234375
k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0117188
k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0234375
k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0234375
k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0234375
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0117188
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 7.76 MB
Estimated total dynamical RAM > 31.03 MB
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000015 0.000000
Initial potential from superposition of free atoms
starting charge 9.99966, renormalised to 10.00000
Starting wfcs are 6 randomized atomic wfcs + 3 random wfcs
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 7.2
total cpu time spent up to now is 2.2 secs
total energy = -85.34832583 Ry
Harris-Foulkes estimate = -85.36877745 Ry
estimated scf accuracy < 0.91681869 Ry
total magnetization = 1.85 Bohr mag/cell
absolute magnetization = 1.87 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 9.17E-03, avg # of iterations = 5.0
total cpu time spent up to now is 2.9 secs
total energy = -85.52647415 Ry
Harris-Foulkes estimate = -85.84524035 Ry
estimated scf accuracy < 0.94804042 Ry
total magnetization = 0.66 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 9.17E-03, avg # of iterations = 4.8
total cpu time spent up to now is 3.5 secs
total energy = -85.71110669 Ry
Harris-Foulkes estimate = -85.68360031 Ry
estimated scf accuracy < 0.04450963 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 4.45E-04, avg # of iterations = 3.4
total cpu time spent up to now is 4.0 secs
total energy = -85.72217276 Ry
Harris-Foulkes estimate = -85.72176964 Ry
estimated scf accuracy < 0.00140772 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.41E-05, avg # of iterations = 4.0
total cpu time spent up to now is 4.6 secs
total energy = -85.72252321 Ry
Harris-Foulkes estimate = -85.72243714 Ry
estimated scf accuracy < 0.00005584 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.58E-07, avg # of iterations = 4.9
total cpu time spent up to now is 5.2 secs
total energy = -85.72255836 Ry
Harris-Foulkes estimate = -85.72255206 Ry
estimated scf accuracy < 0.00007962 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.58E-07, avg # of iterations = 4.5
total cpu time spent up to now is 5.9 secs
total energy = -85.72256778 Ry
Harris-Foulkes estimate = -85.72256472 Ry
estimated scf accuracy < 0.00000681 Ry
total magnetization = 0.63 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 6.81E-08, avg # of iterations = 3.2
total cpu time spent up to now is 6.3 secs
total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256747 Ry
estimated scf accuracy < 0.00000030 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.97E-09, avg # of iterations = 4.6
Magnetic moment per site:
atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 15.2986 ev
! total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256763 Ry
estimated scf accuracy < 1.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.29258125 Ry
hartree contribution = 14.34709831 Ry
xc contribution = -29.60854991 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00034708 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -21.56
-0.00014656 0.00000000 0.00000000 -21.56 0.00 0.00
0.00000000 -0.00014656 0.00000000 0.00 -21.56 0.00
0.00000000 0.00000000 -0.00014656 0.00 0.00 -21.56
Writing output data file ni.save/
init_run : 0.31s CPU 0.33s WALL ( 1 calls)
electrons : 5.30s CPU 5.88s WALL ( 1 calls)
forces : 0.06s CPU 0.06s WALL ( 1 calls)
stress : 0.16s CPU 0.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.08s CPU 0.10s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.20s CPU 0.21s WALL ( 1 calls)
Called by electrons:
c_bands : 4.78s CPU 5.28s WALL ( 9 calls)
sum_band : 0.40s CPU 0.47s WALL ( 9 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 10 calls)
newd : 0.07s CPU 0.08s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.08s WALL ( 2520 calls)
ppcg_k : 4.04s CPU 4.51s WALL ( 1080 calls)
wfcrot : 0.76s CPU 0.78s WALL ( 1080 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.02s WALL ( 1080 calls)
addusdens : 0.12s CPU 0.12s WALL ( 9 calls)
Called by ppcg_*:
h_psi : 2.54s CPU 2.73s WALL ( 5393 calls)
s_psi : 0.17s CPU 0.19s WALL ( 5393 calls)
cdiaghg : 0.20s CPU 0.22s WALL ( 2197 calls)
Called by h_psi:
h_psi:pot : 2.53s CPU 2.71s WALL ( 5393 calls)
h_psi:calbec : 0.20s CPU 0.21s WALL ( 5393 calls)
vloc_psi : 2.18s CPU 2.28s WALL ( 5393 calls)
add_vuspsi : 0.13s CPU 0.19s WALL ( 5393 calls)
General routines
calbec : 0.22s CPU 0.27s WALL ( 7073 calls)
fft : 0.04s CPU 0.02s WALL ( 116 calls)
ffts : 0.00s CPU 0.00s WALL ( 38 calls)
fftw : 2.05s CPU 2.18s WALL ( 102174 calls)
interpolate : 0.01s CPU 0.00s WALL ( 20 calls)
Parallel routines
fft_scatt_xy : 0.35s CPU 0.35s WALL ( 102328 calls)
fft_scatt_yz : 0.68s CPU 0.73s WALL ( 102328 calls)
PWSCF : 6.59s CPU 7.23s WALL
This run was terminated on: 12:42: 5 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

303
PW/examples/example01/reference/si.band.ppcg.out
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@ -1,303 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:52
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Atomic positions and unit cell read from directory:
/home/degironc/QE/gitlab/fork/q-e/tempdir/silicon.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 63 63 22 682 682 152
Max 64 64 23 686 686 153
Sum 253 253 91 2733 2733 609
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 28
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.37 MB
Estimated total dynamical RAM > 1.47 MB
The potential is recalculated from file :
/home/degironc/QE/gitlab/fork/q-e/tempdir/silicon.save/charge-density.dat
Starting wfcs are 8 randomized atomic wfcs
Band Structure Calculation
PPCG style diagonalization
ethr = 1.25E-08, avg # of iterations = 11.6
total cpu time spent up to now is 0.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-5.8100 6.2548 6.2548 6.2548 8.8220 8.8220 8.8220 9.7231
k = 0.0000 0.0000 0.1000 ( 335 PWs) bands (ev):
-5.7669 5.9809 6.0721 6.0721 8.7104 9.0570 9.0570 9.9837
k = 0.0000 0.0000 0.2000 ( 335 PWs) bands (ev):
-5.6338 5.3338 5.6600 5.6600 8.4238 9.6300 9.6300 10.5191
k = 0.0000 0.0000 0.3000 ( 335 PWs) bands (ev):
-5.4133 4.5264 5.1858 5.1858 8.0516 10.3697 10.3697 10.7061
k = 0.0000 0.0000 0.4000 ( 347 PWs) bands (ev):
-5.1064 3.6527 4.7265 4.7265 7.6723 10.1364 11.1865 11.1865
k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev):
-4.7129 2.7563 4.3160 4.3160 7.3315 9.3546 12.0594 12.0594
k = 0.0000 0.0000 0.6000 ( 339 PWs) bands (ev):
-4.2359 1.8516 3.9693 3.9693 7.0565 8.6169 12.9617 12.9617
k = 0.0000 0.0000 0.7000 ( 335 PWs) bands (ev):
-3.6802 0.9500 3.6935 3.6935 6.8654 7.9924 13.8855 13.8855
k = 0.0000 0.0000 0.8000 ( 335 PWs) bands (ev):
-3.0531 0.0682 3.4947 3.4947 6.7656 7.4942 14.8290 14.8290
k = 0.0000 0.0000 0.9000 ( 342 PWs) bands (ev):
-2.3564 -0.7868 3.3737 3.3737 6.7691 7.1285 15.7631 15.7631
k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev):
-1.5979 -1.5979 3.3333 3.3333 6.8886 6.8886 16.4069 16.4069
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-5.8100 6.2548 6.2548 6.2548 8.8220 8.8220 8.8220 9.7231
k = 0.0000 0.1000 0.1000 ( 333 PWs) bands (ev):
-5.7219 5.5179 5.8908 6.2144 8.9134 8.9856 9.0809 10.3167
k = 0.0000 0.2000 0.2000 ( 335 PWs) bands (ev):
-5.4577 4.2237 5.0582 6.0749 9.1872 9.2786 9.3684 11.4990
k = 0.0000 0.3000 0.3000 ( 333 PWs) bands (ev):
-5.0244 2.9329 4.0922 5.8015 9.3561 9.6415 9.8964 11.9165
k = 0.0000 0.4000 0.4000 ( 333 PWs) bands (ev):
-4.4383 1.7659 3.1711 5.3916 9.1677 10.2712 10.5714 11.9974
k = 0.0000 0.5000 0.5000 ( 339 PWs) bands (ev):
-3.7278 0.7539 2.3987 4.8963 8.6930 11.0753 11.3919 12.4083
k = 0.0000 0.6000 0.6000 ( 343 PWs) bands (ev):
-2.9585 -0.0845 1.8683 4.3956 8.1261 12.0466 12.3046 13.1204
k = 0.0000 0.7000 0.7000 ( 351 PWs) bands (ev):
-2.2637 -0.7459 1.7118 3.9544 7.6098 11.3919 13.1674 13.6966
k = 0.0000 0.8000 0.8000 ( 341 PWs) bands (ev):
-1.8119 -1.2183 2.0700 3.6164 7.2165 9.3814 14.4148 14.9739
k = 0.0000 0.9000 0.9000 ( 346 PWs) bands (ev):
-1.6352 -1.5031 2.8301 3.4051 6.9710 7.6840 15.6696 15.9428
k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev):
-1.5979 -1.5979 3.3333 3.3333 6.8886 6.8886 16.4069 16.4069
k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
-5.8100 6.2548 6.2548 6.2548 8.8220 8.8220 8.8220 9.7231
k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev):
-5.6784 5.1037 6.0495 6.0495 8.8476 9.1204 9.1204 10.6115
k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev):
-5.2849 3.2218 5.6598 5.6598 8.5037 9.6359 9.6359 12.3331
k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev):
-4.6593 1.4042 5.3187 5.3187 8.1384 9.8031 9.8031 13.8446
k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev):
-3.8911 -0.1018 5.1023 5.1023 7.9002 9.6788 9.6788 13.9594
k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev):
-3.4181 -0.8221 5.0288 5.0288 7.8138 9.5967 9.5967 13.8378
Writing output data file silicon.save/
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.44s CPU 0.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.44s CPU 0.48s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
ppcg_k : 0.41s CPU 0.45s WALL ( 28 calls)
wfcrot : 0.02s CPU 0.02s WALL ( 28 calls)
Called by sum_band:
Called by ppcg_*:
h_psi : 0.23s CPU 0.24s WALL ( 448 calls)
cdiaghg : 0.02s CPU 0.01s WALL ( 95 calls)
Called by h_psi:
h_psi:pot : 0.22s CPU 0.24s WALL ( 448 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 448 calls)
vloc_psi : 0.20s CPU 0.21s WALL ( 448 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 448 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 448 calls)
fft : 0.00s CPU 0.00s WALL ( 4 calls)
fftw : 0.17s CPU 0.18s WALL ( 5640 calls)
davcio : 0.00s CPU 0.00s WALL ( 56 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.03s WALL ( 5644 calls)
fft_scatt_yz : 0.07s CPU 0.06s WALL ( 5644 calls)
PWSCF : 0.70s CPU 0.77s WALL
This run was terminated on: 12:41:52 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

296
PW/examples/example01/reference/si.scf.ppcg.out
View File

@ -1,296 +0,0 @@
Program PWSCF v.6.3 starts on 26Jul2018 at 12:41:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 63 63 21 682 682 132
Max 64 64 22 686 686 135
Sum 253 253 85 2733 2733 531
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/degironc/QE/gitlab/fork/q-e/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.61 MB
Estimated total dynamical RAM > 2.42 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 18.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
PPCG style diagonalization
ethr = 7.71E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.1 secs
total energy = -15.84087318 Ry
Harris-Foulkes estimate = -15.86202006 Ry
estimated scf accuracy < 0.06187281 Ry
iteration # 2 ecut= 18.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 7.73E-04, avg # of iterations = 4.5
total cpu time spent up to now is 0.2 secs
total energy = -15.84449359 Ry
Harris-Foulkes estimate = -15.84471627 Ry
estimated scf accuracy < 0.00178478 Ry
iteration # 3 ecut= 18.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.23E-05, avg # of iterations = 4.5
total cpu time spent up to now is 0.2 secs
total energy = -15.84452644 Ry
Harris-Foulkes estimate = -15.84453183 Ry
estimated scf accuracy < 0.00005319 Ry
iteration # 4 ecut= 18.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 6.65E-07, avg # of iterations = 4.0
total cpu time spent up to now is 0.2 secs
total energy = -15.84452724 Ry
Harris-Foulkes estimate = -15.84452723 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 18.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.47E-10, avg # of iterations = 5.9
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
-5.6037 4.6469 5.9570 5.9570
k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
-5.0582 3.0177 4.9014 4.9911
k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
-3.9881 1.3108 3.5167 3.9921
k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
-2.4613 -0.5934 2.7228 3.5071
k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
-4.5394 1.5911 3.8907 5.4639
k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
-3.5489 0.3752 2.8566 4.2747
k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
-2.2717 -0.7031 2.0785 3.2108
k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
-2.8218 -0.4388 2.1615 4.3232
k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
-4.0847 0.2306 5.1434 5.1434
k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
-3.3345 -0.5841 3.9342 4.6558
highest occupied level (ev): 5.9570
! total energy = -15.84452726 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 9.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.79356317 Ry
hartree contribution = 1.07658365 Ry
xc contribution = -4.81491542 Ry
ewald contribution = -16.89975867 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -10.28
-0.00006989 -0.00000000 -0.00000000 -10.28 -0.00 -0.00
-0.00000000 -0.00006989 0.00000000 -0.00 -10.28 0.00
-0.00000000 0.00000000 -0.00006989 -0.00 0.00 -10.28
Writing output data file silicon.save/
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.15s CPU 0.17s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.13s CPU 0.14s WALL ( 6 calls)
sum_band : 0.02s CPU 0.02s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 150 calls)
ppcg_k : 0.11s CPU 0.12s WALL ( 60 calls)
wfcrot : 0.02s CPU 0.02s WALL ( 50 calls)
Called by sum_band:
Called by ppcg_*:
h_psi : 0.06s CPU 0.09s WALL ( 252 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 103 calls)
Called by h_psi:
h_psi:pot : 0.06s CPU 0.09s WALL ( 252 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 252 calls)
vloc_psi : 0.06s CPU 0.08s WALL ( 252 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 252 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 302 calls)
fft : 0.00s CPU 0.00s WALL ( 24 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.06s CPU 0.08s WALL ( 2326 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.01s WALL ( 2356 calls)
fft_scatt_yz : 0.02s CPU 0.02s WALL ( 2356 calls)
PWSCF : 0.27s CPU 0.29s WALL
This run was terminated on: 12:41:52 26Jul2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

51
PW/src/c_bands.f90
View File

@ -74,8 +74,6 @@ SUBROUTINE c_bands( iter )
WRITE( stdout, '(5X,"Davidson diagonalization with overlap")' )
ELSEIF ( isolve == 1 ) THEN
WRITE( stdout, '(5X,"CG style diagonalization")')
ELSEIF ( isolve == 2 ) THEN
WRITE( stdout, '(5X,"PPCG style diagonalization")')
ELSEIF ( isolve == 3 ) THEN
WRITE( stdout, '(5X,"ParO style diagonalization")')
ELSEIF ( isolve == 4 ) THEN
@ -195,7 +193,7 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
USE uspp, ONLY : vkb, nkb, okvan
USE gvect, ONLY : gstart
USE wvfct, ONLY : g2kin, nbndx, et, nbnd, npwx, btype
USE control_flags, ONLY : ethr, lscf, max_cg_iter, max_ppcg_iter, isolve, &
USE control_flags, ONLY : ethr, lscf, max_cg_iter, isolve, &
rmm_ndim, rmm_conv, gs_nblock, &
gamma_only, use_para_diag, use_gpu
USE noncollin_module, ONLY : npol
@ -236,8 +234,7 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
! ... local variables
!
REAL(KIND=DP) :: cg_iter, ppcg_iter, rmm_iter
! (weighted) number of iterations in Conjugate-Gradient
REAL(KIND=DP) :: cg_iter, rmm_iter
! (weighted) number of iterations in RMM-DIIS
INTEGER :: npw, ig, dav_iter, ntry, notconv, nhpsi
! number of iterations in Davidson
@ -248,9 +245,6 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
LOGICAL :: lrot
! .TRUE. if the wfc have already be rotated
!
INTEGER, PARAMETER :: sbsize = 5, rrstep = 7
! block dimensions used in PPCG
!
COMPLEX (DP), POINTER :: hevc(:,:), sevc(:,:)
!
! Davidson and RMM-DIIS diagonalization uses these external routines on groups of nvec bands
@ -269,7 +263,6 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
! subroutine s_1psi(npwx,npw,psi,spsi) computes S*psi (if needed)
! In addition to the above the initial wfc rotation uses h_psi, and s_psi
!------------------------------------------------------------------------
! PPCG diagonalization uses these external routines on groups of bands
! subroutine h_psi(npwx,npw,nvec,psi,hpsi) computes H*psi
! subroutine s_psi(npwx,npw,nvec,psi,spsi) computes S*psi (if needed)
!------------------------------------------------------------------------
@ -392,24 +385,6 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
avg_iter = avg_iter + cg_iter
!
ELSE IF ( isolve == 2 ) THEN
IF (.not. use_gpu) THEN
CALL ppcg_gamma( h_psi, s_psi, okvan, h_diag, &
npwx, npw, nbnd, evc, et(1,ik), btype(1,ik), &
0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!
avg_iter = avg_iter + ppcg_iter
!
ELSE
!$acc host_data use_device(evc, et, h_diag)
CALL ppcg_gamma_gpu( h_psi_gpu, s_psi_acc, okvan, h_diag, &
npwx, npw, nbnd, evc, et(1,ik), btype(1,ik), &
0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!$acc end host_data
!
avg_iter = avg_iter + ppcg_iter
!
END IF
ELSE
!
IF (.not. use_gpu ) THEN
@ -673,7 +648,7 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
IF (scissor) evcc = evc
!
!write (*,*) ' current isolve value ( 0 Davidson, 1 CG, 2 PPCG, 3 PARO, 4 RMM)', isolve; FLUSH(6)
!write (*,*) ' current isolve value ( 0 Davidson, 1 CG, 3 PARO, 4 RMM)', isolve; FLUSH(6)
IF ( isolve == 1 .OR. isolve == 2 .OR. isolve == 3 .or. rmm_use_paro(iter)) THEN
!
! ... (Projected Preconditioned) Conjugate-Gradient diagonalization
@ -727,24 +702,6 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
avg_iter = avg_iter + cg_iter
!
ELSE IF ( isolve == 2) then
IF ( .not. use_gpu ) THEN
CALL ppcg_k( h_psi, s_psi, okvan, h_diag, &
npwx, npw, nbnd, npol, evc, et(1,ik), btype(1,ik), &
0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!
avg_iter = avg_iter + ppcg_iter
!
ELSE
!$acc host_data use_device(evc, et, h_diag)
CALL ppcg_k_gpu( h_psi_gpu, s_psi_acc, okvan, h_diag, &
npwx, npw, nbnd, npol, evc, et(1,ik), btype(1,ik), &
0.1d0*ethr, max_ppcg_iter, notconv, ppcg_iter, sbsize , rrstep, iter )
!$acc end host_data
!
avg_iter = avg_iter + ppcg_iter
!
END IF
ELSE
!
IF ( .not. use_gpu ) THEN
@ -1107,8 +1064,6 @@ SUBROUTINE c_bands_nscf( )
WRITE( stdout, '(5X,"Davidson diagonalization with overlap")' )
ELSEIF ( isolve == 1 ) THEN
WRITE( stdout, '(5X,"CG style diagonalization")' )
ELSEIF ( isolve == 2 ) THEN
WRITE( stdout, '(5X,"PPCG style diagonalization")' )
ELSEIF ( isolve == 3 ) THEN
WRITE( stdout, '(5X,"ParO style diagonalization")')
ELSEIF ( isolve == 4 ) THEN

9
PW/src/input.f90
View File

@ -287,7 +287,7 @@ SUBROUTINE control_iosys()
!
USE extrapolation, ONLY : pot_order, wfc_order
USE control_flags, ONLY : isolve, max_cg_iter, max_ppcg_iter, david, &
USE control_flags, ONLY : isolve, max_cg_iter, david, &
rmm_ndim, rmm_conv, gs_nblock, rmm_with_davidson, &
tr2, imix, gamma_only, &
nmix, iverbosity, smallmem, nexxiter, niter, &
@ -396,7 +396,7 @@ SUBROUTINE control_iosys()
mixing_ndim, mixing_fixed_ns, conv_thr, &
tqr, tq_smoothing, tbeta_smoothing, &
diago_thr_init, &
diago_cg_maxiter, diago_ppcg_maxiter, &
diago_cg_maxiter, &
diago_david_ndim, diago_rmm_ndim, &
diago_rmm_conv, diago_gs_nblock, &
diagonalization, diago_full_acc, &
@ -951,11 +951,6 @@ SUBROUTINE control_iosys()
isolve = 1
max_cg_iter = diago_cg_maxiter
!
CASE ( 'ppcg' )
!
isolve = 2
max_ppcg_iter = diago_ppcg_maxiter
!
CASE ( 'paro', 'ParO' )
!
isolve = 3

13
PW/src/print_clock_pw.f90
View File

@ -110,9 +110,6 @@ SUBROUTINE print_clock_pw()
ELSE IF (isolve == 1) THEN
CALL print_clock( 'rcgdiagg' ) ; CALL print_clock( 'ccgdiagg' )
CALL print_clock( 'wfcrot' )
ELSE IF (isolve == 2) THEN
CALL print_clock( 'ppcg_gamma' ) ; CALL print_clock( 'ppcg_k' )
CALL print_clock( 'wfcrot' )
ELSE IF (isolve == 3) THEN
CALL print_clock( 'paro_gamma' ) ; CALL print_clock( 'paro_k' )
ELSE IF ( isolve == 4 ) THEN
@ -160,16 +157,6 @@ SUBROUTINE print_clock_pw()
END IF
ELSE IF ( isolve == 1 ) THEN
WRITE( stdout, '(/5x,"Called by *cgdiagg:")' )
ELSE IF ( isolve == 2 ) THEN
WRITE( stdout, '(/5x,"Called by ppcg_*:")' )
IF ( iverbosity > 0 ) THEN
CALL print_clock( 'ppcg:zgemm' ) ; CALL print_clock( 'ppcg:dgemm' )
CALL print_clock( 'ppcg:hpsi' )
CALL print_clock( 'ppcg:cholQR' )
CALL print_clock( 'ppcg:RR' )
CALL print_clock( 'ppcg:ZTRSM' ) ; CALL print_clock( 'ppcg:DTRSM' )
CALL print_clock( 'ppcg:lock' )
END IF
ELSE IF ( isolve == 3 ) THEN
WRITE( stdout, '(/5x,"Called by paro_*:")' )
IF ( iverbosity > 0 ) THEN

4
PW/src/pw_init_qexsd_input.f90
View File

@ -44,7 +44,7 @@
ip_diagonalization=>diagonalization, mixing_mode, mixing_beta, &
mixing_ndim, tqr, tq_smoothing, tbeta_smoothing, exx_maxstep, electron_maxstep, &
diago_thr_init, diago_full_acc, &
diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim, &
diago_cg_maxiter, diago_david_ndim, &
diago_rmm_ndim, diago_rmm_conv, diago_gs_nblock, &
nk1, nk2, nk3, k1, k2, k3, nkstot, ip_xk => xk, ip_wk => wk, &
ion_dynamics, upscale, remove_rigid_rot, refold_pos, pot_extrapolation, &
@ -473,7 +473,7 @@
CALL qexsd_init_electron_control(obj%electron_control, diagonalization, mixing_mode, mixing_beta, conv_thr/e2, &
mixing_ndim, exx_maxstep, electron_maxstep, tqr, real_space, tq_smoothing, &
tbeta_smoothing, diago_thr_init, &
diago_full_acc, diago_cg_maxiter, diago_ppcg_maxiter, diago_david_ndim, &
diago_full_acc, diago_cg_maxiter, diago_david_ndim, &
diago_rmm_ndim, diago_rmm_conv, diago_gs_nblock)
!--------------------------------------------------------------------------------------------------------------------------------
! K POINTS IBZ ELEMENT

2
cmake/quantum_espresso.pc.in
View File

@ -10,4 +10,4 @@ Version: @CMAKE_PROJECT_VERSION@
Requires: @PKGCONF_REQ_PUB@
Cflags: -I"${includedir}"/qe_fox -I"${includedir}"/qe_iotk -I"${includedir}"/qe_wannier90 -I"${includedir}"/qe_fftx -I"${includedir}"/qe_clib -I"${includedir}"/qe_utilx_tests -I"${includedir}"/qe_utilx -I"${includedir}"/qe_xclib -I"${includedir}"/qe_modules -I"${includedir}"/qe_lax -I"${includedir}"/qe_dftd3 -I"${includedir}"/qe_pw -I"${includedir}"/qe_cpv -I"${includedir}"/qe_atomic -I"${includedir}"/qe_couple -I"${includedir}"/qe_lr_modules -I"${includedir}"/qe_phonon_ph -I"${includedir}"/qe_pp -I"${includedir}"/qe_epw -I"${includedir}"/qe_hp -I"${includedir}"/qe_plotphon_kforbands_exe -I"${includedir}"/qe_neb -I"${includedir}"/qe_qha_atominfo_exe -I"${includedir}"/qe_pwcond_exe -I"${includedir}"/qe_tddfpt -I"${includedir}"/qe_kssolver_davidson -I"${includedir}"/qe_gww -I"${includedir}"/qe_upftools_extractcore_exe -I"${includedir}"/qe_xspectra_gipaw -I"${includedir}"/qe_upflib
Libs: -lqe_clib -lFoX_fsys -lFoX_utils -lqe_utilx -lqe_utilx_tests -lqe_fftx -lFoX_common -lqe_iotk -lFoX_wxml -lqe_lax -lqe_kssolver_davidsonrci -lqe_kssolver_dense -lFoX_sax -lqe_kssolver_davidson -lqe_kssolver_cg -lqe_kssolver_paro -lqe_kssolver_ppcg -lFoX_dom -lqe_wannier90 -lqe_xclib -lqe_modules -lqe_gww_minpack -lqe_gww_simplebse -lqe_gww_simpleip -lqe_atomic -lqe_dftd3 -lqe_gww -lqe_cpv -lqe_couple -lqe_pw -lqe_xspectra_gipaw -lqe_gww_simple -lqe_neb -lqe_xspectra -lqe_lr_modules -lqe_phonon_fd -lqe_pp -lqe_phonon_phaux -lqe_phonon_gamma -lqe_hp -lqe_gww_pw4gww -lqe_tddfpt -lqe_gww_bse -lqe_phonon_ph -lqe_gww_head -lqe_epw
Libs: -lqe_clib -lFoX_fsys -lFoX_utils -lqe_utilx -lqe_utilx_tests -lqe_fftx -lFoX_common -lqe_iotk -lFoX_wxml -lqe_lax -lqe_kssolver_davidsonrci -lqe_kssolver_dense -lFoX_sax -lqe_kssolver_davidson -lqe_kssolver_cg -lqe_kssolver_paro -lFoX_dom -lqe_wannier90 -lqe_xclib -lqe_modules -lqe_gww_minpack -lqe_gww_simplebse -lqe_gww_simpleip -lqe_atomic -lqe_dftd3 -lqe_gww -lqe_cpv -lqe_couple -lqe_pw -lqe_xspectra_gipaw -lqe_gww_simple -lqe_neb -lqe_xspectra -lqe_lr_modules -lqe_phonon_fd -lqe_pp -lqe_phonon_phaux -lqe_phonon_gamma -lqe_hp -lqe_gww_pw4gww -lqe_tddfpt -lqe_gww_bse -lqe_phonon_ph -lqe_gww_head -lqe_epw

6
install/makedeps.sh
View File

@ -20,7 +20,7 @@ then
dirs=" LAXlib FFTXlib/src UtilXlib \
dft-d3 \
KS_Solvers/Davidson KS_Solvers/Davidson_RCI KS_Solvers/CG \
KS_Solvers/PPCG KS_Solvers/ParO KS_Solvers/DENSE KS_Solvers/RMM \
KS_Solvers/ParO KS_Solvers/DENSE KS_Solvers/RMM \
upflib XClib Modules LR_Modules PW/src CPV/src PW/tools PP/src PWCOND/src \
PHonon/Gamma PHonon/PH PHonon/FD HP/src atomic/src \
EPW/src EPW/ZG/src XSpectra/src NEB/src TDDFPT/src \
@ -81,8 +81,8 @@ for dir in $dirs; do
atomic/src | GWW/gww )
DEPENDS="$DEPEND2" ;;
PW/src | CPV/src )
DEPENDS="$DEPEND2 $LEVEL2/KS_Solvers/Davidson $LEVEL2/KS_Solvers/CG $LEVEL2/KS_Solvers/PPCG $LEVEL2/KS_Solvers/ParO $LEVEL2/KS_Solvers/DENSE $LEVEL2/KS_Solvers/RMM $LEVEL2/dft-d3" ;;
KS_Solvers/Davidson | KS_Solvers/Davidson_RCI | KS_Solvers/CG | KS_Solvers/PPCG | KS_Solvers/ParO | KS_Solvers/DENSE | KS_Solvers/RMM )
DEPENDS="$DEPEND2 $LEVEL2/KS_Solvers/Davidson $LEVEL2/KS_Solvers/CG $LEVEL2/KS_Solvers/ParO $LEVEL2/KS_Solvers/DENSE $LEVEL2/KS_Solvers/RMM $LEVEL2/dft-d3" ;;
KS_Solvers/Davidson | KS_Solvers/Davidson_RCI | KS_Solvers/CG | KS_Solvers/ParO | KS_Solvers/DENSE | KS_Solvers/RMM )
DEPENDS="$DEPEND3" ;;
PP/src )
DEPENDS="$DEPEND2 $LEVEL2/PW/src $LEVEL2/dft-d3" ;;

4
test-suite/jobconfig
View File

@ -47,7 +47,7 @@ inputs_args = ('plugin-pw2casino_1.in', '1'), ('plugin-pw2casino_2.in', '1')
[pw_scf/]
program = PW
inputs_args = ('scf.in' ,''), ('scf-1.in' ,''), ('scf-2.in' ,''), ('scf-allfrac.in' ,''), ('scf-cg.in' ,''), ('scf-cg-gamma.in' ,''), ('scf-disk_io.in' ,''), ('scf-disk_io-1.in' ,''), ('scf-disk_io-2.in' ,''), ('scf-gamma.in' ,''), ('scf-k0.in' ,''), ('scf-kauto.in' ,''), ('scf-kcrys.in' ,''), ('scf-mixing_TF.in' ,''), ('scf-mixing_beta.in' ,''), ('scf-mixing_localTF.in' ,''), ('scf-mixing_ndim.in' ,''), ('scf-ncpp.in' ,''), ('scf-nofrac.in' ,''), ('scf-occ.in' ,''), ('scf-paro-gamma.in',''), ('scf-paro-k.in',''), ('scf-rmm-gamma.in',''), ('scf-rmm-paro-gamma.in',''), ('scf-rmm-k.in',''), ('scf-rmm-paro-k.in',''), ('scf-ppcg-gamma.in',''), ('scf-ppcg-k.in',''), ('scf-gth.in','')
inputs_args = ('scf.in' ,''), ('scf-1.in' ,''), ('scf-2.in' ,''), ('scf-allfrac.in' ,''), ('scf-cg.in' ,''), ('scf-cg-gamma.in' ,''), ('scf-disk_io.in' ,''), ('scf-disk_io-1.in' ,''), ('scf-disk_io-2.in' ,''), ('scf-gamma.in' ,''), ('scf-k0.in' ,''), ('scf-kauto.in' ,''), ('scf-kcrys.in' ,''), ('scf-mixing_TF.in' ,''), ('scf-mixing_beta.in' ,''), ('scf-mixing_localTF.in' ,''), ('scf-mixing_ndim.in' ,''), ('scf-ncpp.in' ,''), ('scf-nofrac.in' ,''), ('scf-occ.in' ,''), ('scf-paro-gamma.in',''), ('scf-paro-k.in',''), ('scf-rmm-gamma.in',''), ('scf-rmm-paro-gamma.in',''), ('scf-rmm-k.in',''), ('scf-rmm-paro-k.in',''), ('scf-gth.in','')
[pw_spinorbit/]
program = PW
@ -59,7 +59,7 @@ inputs_args = ('scf_twochem.in', ''), ('nscf_twochem.in','2'), ('relax_twochem.i
[pw_uspp/]
program = PW
inputs_args = ('uspp.in' ,''), ('uspp-2.in' ,''), ('uspp-cg.in' ,''), ('uspp-cg-gamma.in' ,''), ('uspp-hyb-g.in' ,''), ('uspp-hyb-k.in',''), ('uspp-mixing_TF.in' ,''), ('uspp-mixing_localTF.in' ,''), ('uspp-mixing_ndim.in' ,''), ('uspp-singlegrid.in' ,''), ('uspp1-coulomb.in' ,''), ('uspp1.in' ,''), ('uspp2.in' ,''), ('uspp-paro-gamma.in',''), ('uspp-paro-k.in',''), ('uspp-ppcg-gamma.in',''), ('uspp-ppcg-k.in','')
inputs_args = ('uspp.in' ,''), ('uspp-2.in' ,''), ('uspp-cg.in' ,''), ('uspp-cg-gamma.in' ,''), ('uspp-hyb-g.in' ,''), ('uspp-hyb-k.in',''), ('uspp-mixing_TF.in' ,''), ('uspp-mixing_localTF.in' ,''), ('uspp-mixing_ndim.in' ,''), ('uspp-singlegrid.in' ,''), ('uspp1-coulomb.in' ,''), ('uspp1.in' ,''), ('uspp2.in' ,''), ('uspp-paro-gamma.in',''), ('uspp-paro-k.in','')
[pw_workflow_vc-relax_dos/]
program = PW

355
test-suite/pw_scf/benchmark.out.git.inp=scf-ppcg-gamma.in
View File

@ -1,355 +0,0 @@
Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:35: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from scf-ppcg-gamma.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 303 303 74 8057 8057 989
Max 310 310 79 8058 8058 990
Sum 1225 1225 301 32231 32231 3959
bravais-lattice index = 1
lattice parameter (alat) = 8.0000 a.u.
unit-cell volume = 512.0000 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 2
number of electrons = 22.00
number of Kohn-Sham states= 11
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file:
/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/H.pbe-hgh.UPF
MD5 check sum: 50ae4f52d34cf16cdfed4bce9c5a191e
Pseudo is Norm-conserving, Zval = 1.0
Generated in analytical, separable form
Using radial grid of 929 points, 0 beta functions with:
PseudoPot. # 2 for C read from file:
/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/C.pbe-hgh.UPF
MD5 check sum: ca26ff84b356733038fc2f5c468d1892
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
H 1.00 1.00783 H ( 1.00)
C 4.00 12.00000 C ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( -0.3396188 -0.3072775 0.2952175 )
2 H tau( 2) = ( -0.3641150 0.3114112 0.1191170 )
3 H tau( 3) = ( 0.2545363 -0.3380175 -0.1311087 )
4 H tau( 4) = ( 0.3886387 -0.2037337 0.2366638 )
5 H tau( 5) = ( 0.3060188 0.3298075 0.0415838 )
6 H tau( 6) = ( 0.1176044 0.2002337 -0.3229712 )
7 C tau( 7) = ( -0.1518812 -0.1636275 0.1645763 )
8 C tau( 8) = ( -0.1701575 0.1457675 0.1031486 )
9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 )
10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 16116 G-vectors FFT dimensions: ( 40, 40, 40)
Estimated max dynamical RAM per process > 3.38 MB
Estimated total dynamical RAM > 13.53 MB
Initial potential from superposition of free atoms
starting charge 21.99978, renormalised to 22.00000
Starting wfcs are 22 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -52.06430818 Ry
estimated scf accuracy < 0.96267696 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 4.38E-03, avg # of iterations = 6.0
total cpu time spent up to now is 0.1 secs
total energy = -52.22289832 Ry
estimated scf accuracy < 0.27863971 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.27E-03, avg # of iterations = 6.0
total cpu time spent up to now is 0.2 secs
total energy = -52.29343175 Ry
estimated scf accuracy < 0.01732979 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 7.88E-05, avg # of iterations = 6.0
total cpu time spent up to now is 0.2 secs
total energy = -52.29670966 Ry
estimated scf accuracy < 0.00046169 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.10E-06, avg # of iterations = 7.0
total cpu time spent up to now is 0.2 secs
total energy = -52.29678346 Ry
estimated scf accuracy < 0.00020296 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 9.23E-07, avg # of iterations = 6.0
total cpu time spent up to now is 0.2 secs
total energy = -52.29682919 Ry
estimated scf accuracy < 0.00001062 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 4.83E-08, avg # of iterations = 6.0
total cpu time spent up to now is 0.3 secs
total energy = -52.29683108 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.28E-10, avg # of iterations = 6.0
total cpu time spent up to now is 0.3 secs
total energy = -52.29683111 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 9.70E-11, avg # of iterations = 6.0
total cpu time spent up to now is 0.3 secs
total energy = -52.29683112 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 10 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 7.80E-12, avg # of iterations = 6.0
total cpu time spent up to now is 0.4 secs
total energy = -52.29683112 Ry
estimated scf accuracy < 1.2E-10 Ry
iteration # 11 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.35E-13, avg # of iterations = 6.0
total cpu time spent up to now is 0.4 secs
total energy = -52.29683112 Ry
estimated scf accuracy < 1.1E-11 Ry
iteration # 12 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 6.0
total cpu time spent up to now is 0.4 secs
total energy = -52.29683112 Ry
estimated scf accuracy < 7.5E-13 Ry
iteration # 13 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.6
total cpu time spent up to now is 0.4 secs
total energy = -52.29683112 Ry
estimated scf accuracy < 3.2E-14 Ry
iteration # 14 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.1
total cpu time spent up to now is 0.4 secs
total energy = -52.29683112 Ry
estimated scf accuracy < 9.2E-15 Ry
iteration # 15 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -52.29683112 Ry
estimated scf accuracy < 2.9E-15 Ry
iteration # 16 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.1
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1980 PWs) bands (ev):
-15.4263 -9.4763 -9.0237 -7.8876 -4.6715 -4.0302 -3.6010 -2.6181
-1.4871 -1.2174 0.3363
highest occupied level (ev): 0.3363
! total energy = -52.29683112 Ry
estimated scf accuracy < 3.1E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -33.70003690 Ry
hartree contribution = 24.44937160 Ry
xc contribution = -18.39143626 Ry
ewald contribution = -24.65472956 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.09577770 0.01204150 -0.03559528
atom 2 type 1 force = 0.01946019 -0.01601558 0.00084669
atom 3 type 1 force = -0.01997400 0.01984258 -0.00727383
atom 4 type 1 force = -0.07095890 0.02264336 -0.00123554
atom 5 type 1 force = -0.00815028 -0.00021289 -0.00656056
atom 6 type 1 force = -0.00278869 -0.01514424 -0.00610597
atom 7 type 2 force = -0.03318366 -0.07027613 0.11210092
atom 8 type 2 force = -0.01313368 0.08420419 0.01155466
atom 9 type 2 force = 0.01971409 -0.01801074 -0.06272594
atom 10 type 2 force = 0.01323721 -0.01907205 -0.00500515
Total force = 0.221844 Total SCF correction = 0.000000
Writing output data file ./pwscf.save/
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 0.39s CPU 0.41s WALL ( 1 calls)
forces : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.23s CPU 0.24s WALL ( 16 calls)
sum_band : 0.03s CPU 0.03s WALL ( 16 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 33 calls)
ppcg_gamma : 0.19s CPU 0.20s WALL ( 16 calls)
wfcrot : 0.04s CPU 0.04s WALL ( 16 calls)
Called by ppcg_*:
h_psi : 0.18s CPU 0.19s WALL ( 84 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 84 calls)
vloc_psi : 0.18s CPU 0.18s WALL ( 84 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 84 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 88 calls)
fft : 0.04s CPU 0.05s WALL ( 137 calls)
ffts : 0.01s CPU 0.01s WALL ( 16 calls)
fftw : 0.18s CPU 0.18s WALL ( 1090 calls)
Parallel routines
fft_scatt_xy : 0.03s CPU 0.03s WALL ( 1243 calls)
fft_scatt_yz : 0.09s CPU 0.08s WALL ( 1243 calls)
PWSCF : 0.47s CPU 0.50s WALL
This run was terminated on: 14:35: 8 10Dec2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

278
test-suite/pw_scf/benchmark.out.git.inp=scf-ppcg-k.in
View File

@ -1,278 +0,0 @@
Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:35:10
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from scf-ppcg-k.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 214 214 63 4156 4156 641
Max 217 217 64 4157 4157 642
Sum 859 859 253 16625 16625 2565
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/Si.pbe-rrkj.UPF
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 3 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 16625 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 3.05 MB
Estimated total dynamical RAM > 12.18 MB
Initial potential from superposition of free atoms
starting charge 7.99889, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
PPCG style diagonalization
ethr = 8.17E-04, avg # of iterations = 1.5
total cpu time spent up to now is 0.1 secs
total energy = -15.72553152 Ry
estimated scf accuracy < 0.06567483 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 8.21E-04, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -15.72843948 Ry
estimated scf accuracy < 0.00256874 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 3.21E-05, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -15.72857175 Ry
estimated scf accuracy < 0.00005103 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 6.38E-07, avg # of iterations = 4.5
total cpu time spent up to now is 0.2 secs
total energy = -15.72857533 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 6.09E-09, avg # of iterations = 5.5
total cpu time spent up to now is 0.2 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.87E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 7.7E-11 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 9.60E-13, avg # of iterations = 5.5
total cpu time spent up to now is 0.3 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 7.2E-12 Ry
iteration # 8 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
total energy = -15.72857544 Ry
estimated scf accuracy < 2.0E-15 Ry
iteration # 9 ecut= 60.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 2067 PWs) bands (ev):
-4.7655 2.5199 5.6832 5.6832
k = 0.2500 0.2500 0.7500 ( 2081 PWs) bands (ev):
-2.8105 0.0651 2.8688 4.2124
highest occupied level (ev): 5.6832
! total energy = -15.72857544 Ry
estimated scf accuracy < 1.7E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.91392443 Ry
hartree contribution = 1.09855933 Ry
xc contribution = -4.84130063 Ry
ewald contribution = -16.89975857 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file ./pwscf.save/
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
electrons : 0.23s CPU 0.24s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.13s CPU 0.14s WALL ( 10 calls)
sum_band : 0.03s CPU 0.03s WALL ( 10 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 44 calls)
ppcg_k : 0.11s CPU 0.11s WALL ( 20 calls)
wfcrot : 0.03s CPU 0.03s WALL ( 18 calls)
Called by ppcg_*:
h_psi : 0.11s CPU 0.12s WALL ( 87 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 87 calls)
vloc_psi : 0.11s CPU 0.11s WALL ( 87 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 87 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 95 calls)
fft : 0.03s CPU 0.03s WALL ( 102 calls)
ffts : 0.00s CPU 0.00s WALL ( 10 calls)
fftw : 0.11s CPU 0.11s WALL ( 784 calls)
Parallel routines
fft_scatt_xy : 0.02s CPU 0.02s WALL ( 896 calls)
fft_scatt_yz : 0.05s CPU 0.05s WALL ( 896 calls)
PWSCF : 0.31s CPU 0.34s WALL
This run was terminated on: 14:35:10 10Dec2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

29
test-suite/pw_scf/scf-ppcg-gamma.in
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@ -1,29 +0,0 @@
&control
calculation='scf',
tprnfor=.true.
/
&system
ibrav=1, celldm(1)=8.00,
nat=10, ntyp=2, nbnd=11,
ecutwfc=60.0,
input_dft='pbe'
/
&electrons
diagonalization='ppcg',
conv_thr = 1.D-15,
/
ATOMIC_SPECIES
H 1.007825035 H.pbe-hgh.UPF
C 12.00 C.pbe-hgh.UPF
ATOMIC_POSITIONS bohr
H -0.271695E+01 -0.245822E+01 0.236174E+01
H -0.291292E+01 0.249129E+01 0.952936E+00
H 0.203629E+01 -0.270414E+01 -0.104887E+01
H 0.310911E+01 -0.162987E+01 0.189331E+01
H 0.244815E+01 0.263846E+01 0.332670E+00
H 0.940835E+00 0.160187E+01 -0.258377E+01
C -0.121505E+01 -0.130902E+01 0.131661E+01
C -0.136126E+01 0.116614E+01 0.825189E+00
C 0.154872E+01 -0.143358E+01 0.510627E+00
C 0.109484E+01 0.137081E+01 -0.496954E+00
K_POINTS Gamma

23
test-suite/pw_scf/scf-ppcg-k.in
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@ -1,23 +0,0 @@
&control
calculation = 'scf'
tprnfor=.true.
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=60.0
input_dft='pbe'
/
&electrons
diagonalization='ppcg',
conv_thr=1.0e-15
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
2
0.250000 0.250000 0.250000 1.00
0.250000 0.250000 0.750000 3.00

368
test-suite/pw_uspp/benchmark.out.git.inp=uspp-ppcg-gamma.in
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@ -1,368 +0,0 @@
Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:45:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from uspp-ppcg-gamma.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 100 100 24 1544 1544 186
Max 102 102 26 1550 1550 190
Sum 405 405 101 6187 6187 751
bravais-lattice index = 1
lattice parameter (alat) = 8.0000 a.u.
unit-cell volume = 512.0000 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 2
number of electrons = 22.00
number of Kohn-Sham states= 11
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file:
/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/H.pbe-rrkjus.UPF
MD5 check sum: 2d52a7f45632fd764c17cc6affed14c8
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1061 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/C.pbe-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
H 1.00 1.00783 H ( 1.00)
C 4.00 12.00000 C ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( -0.3396188 -0.3072775 0.2952175 )
2 H tau( 2) = ( -0.3641150 0.3114112 0.1191170 )
3 H tau( 3) = ( 0.2545363 -0.3380175 -0.1311087 )
4 H tau( 4) = ( 0.3886387 -0.2037337 0.2366638 )
5 H tau( 5) = ( 0.3060188 0.3298075 0.0415838 )
6 H tau( 6) = ( 0.1176044 0.2002337 -0.3229712 )
7 C tau( 7) = ( -0.1518812 -0.1636275 0.1645763 )
8 C tau( 8) = ( -0.1701575 0.1457675 0.1031486 )
9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 )
10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 3094 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.78 MB
Estimated total dynamical RAM > 7.13 MB
Initial potential from superposition of free atoms
starting charge 21.42256, renormalised to 22.00000
Starting wfcs are 22 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -52.19231776 Ry
estimated scf accuracy < 1.39180176 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 6.33E-03, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -52.34435850 Ry
estimated scf accuracy < 0.13066320 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.94E-04, avg # of iterations = 6.0
total cpu time spent up to now is 0.1 secs
total energy = -52.37035140 Ry
estimated scf accuracy < 0.04509020 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.05E-04, avg # of iterations = 6.0
total cpu time spent up to now is 0.1 secs
total energy = -52.38039086 Ry
estimated scf accuracy < 0.00555948 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.53E-05, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -52.38160276 Ry
estimated scf accuracy < 0.00061438 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.79E-06, avg # of iterations = 6.0
total cpu time spent up to now is 0.1 secs
total energy = -52.38172455 Ry
estimated scf accuracy < 0.00000897 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 4.08E-08, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -52.38172577 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.07E-09, avg # of iterations = 6.0
total cpu time spent up to now is 0.2 secs
total energy = -52.38172582 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.16E-10, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -52.38172583 Ry
estimated scf accuracy < 4.5E-09 Ry
iteration # 10 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.06E-11, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -52.38172583 Ry
estimated scf accuracy < 1.8E-10 Ry
iteration # 11 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 8.01E-13, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -52.38172583 Ry
estimated scf accuracy < 6.9E-12 Ry
iteration # 12 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -52.38172583 Ry
estimated scf accuracy < 5.3E-13 Ry
iteration # 13 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 3.3
total cpu time spent up to now is 0.2 secs
total energy = -52.38172583 Ry
estimated scf accuracy < 5.9E-14 Ry
iteration # 14 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -52.38172583 Ry
estimated scf accuracy < 1.3E-14 Ry
iteration # 15 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.1
total cpu time spent up to now is 0.2 secs
total energy = -52.38172583 Ry
estimated scf accuracy < 1.4E-15 Ry
iteration # 16 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 376 PWs) bands (ev):
-15.4526 -9.5251 -9.0699 -7.9078 -4.7145 -4.0583 -3.6288 -2.6583
-1.5299 -1.2560 0.2955
highest occupied level (ev): 0.2955
! total energy = -52.38172583 Ry
estimated scf accuracy < 5.9E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = -33.80764609 Ry
hartree contribution = 24.47628165 Ry
xc contribution = -18.39563175 Ry
ewald contribution = -24.65472964 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.09743971 0.01287431 -0.03638230
atom 2 type 1 force = 0.02396837 -0.01957457 0.00038468
atom 3 type 1 force = -0.02106323 0.02354104 -0.00297428
atom 4 type 1 force = -0.07458103 0.02397764 -0.00482523
atom 5 type 1 force = -0.01204819 -0.00435802 -0.00890921
atom 6 type 1 force = -0.00229308 -0.01546521 -0.00006132
atom 7 type 2 force = -0.03637547 -0.05886364 0.11130006
atom 8 type 2 force = -0.02247033 0.07642907 0.01759834
atom 9 type 2 force = 0.02200547 -0.02055026 -0.06632893
atom 10 type 2 force = 0.02541777 -0.01801036 -0.00980181
Total force = 0.223162 Total SCF correction = 0.000000
Writing output data file ./pwscf.save/
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.15s CPU 0.16s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.08s CPU 0.09s WALL ( 16 calls)
sum_band : 0.02s CPU 0.02s WALL ( 16 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 17 calls)
newd : 0.01s CPU 0.01s WALL ( 17 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 33 calls)
ppcg_gamma : 0.07s CPU 0.08s WALL ( 16 calls)
wfcrot : 0.01s CPU 0.02s WALL ( 16 calls)
Called by ppcg_*:
h_psi : 0.05s CPU 0.06s WALL ( 75 calls)
s_psi : 0.00s CPU 0.00s WALL ( 75 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 75 calls)
vloc_psi : 0.05s CPU 0.06s WALL ( 75 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 75 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 95 calls)
fft : 0.01s CPU 0.02s WALL ( 155 calls)
ffts : 0.00s CPU 0.00s WALL ( 16 calls)
fftw : 0.05s CPU 0.06s WALL ( 988 calls)
Parallel routines
fft_scatt_xy : 0.01s CPU 0.01s WALL ( 1159 calls)
fft_scatt_yz : 0.02s CPU 0.03s WALL ( 1159 calls)
PWSCF : 0.22s CPU 0.25s WALL
This run was terminated on: 14:45:44 10Dec2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

285
test-suite/pw_uspp/benchmark.out.git.inp=uspp-ppcg-k.in
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@ -1,285 +0,0 @@
Program PWSCF v.6.7MaX starts on 10Dec2020 at 14:45:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from uspp-ppcg-k.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 70 70 21 784 784 133
Max 71 71 22 787 787 136
Sum 283 283 85 3143 3143 537
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/marconi/home/userexternal/icarnime/q-e/test-suite/..//pseudo/Si.pbe-nl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using &quot;atomic&quot; code by A. Dal Corso v.6.3
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.38 MB
Estimated total dynamical RAM > 5.54 MB
Check: negative core charge= -0.000009
Initial potential from superposition of free atoms
starting charge 7.99888, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-02, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
PPCG style diagonalization
ethr = 7.86E-04, avg # of iterations = 1.5
total cpu time spent up to now is 0.1 secs
total energy = -20.41923840 Ry
estimated scf accuracy < 0.06320409 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 7.90E-04, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -20.42198888 Ry
estimated scf accuracy < 0.00238404 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.98E-05, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -20.42210537 Ry
estimated scf accuracy < 0.00004348 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.43E-07, avg # of iterations = 4.5
total cpu time spent up to now is 0.2 secs
total energy = -20.42210861 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 5.84E-09, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -20.42210871 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 2.53E-10, avg # of iterations = 5.5
total cpu time spent up to now is 0.2 secs
total energy = -20.42210871 Ry
estimated scf accuracy < 3.7E-11 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 4.61E-13, avg # of iterations = 6.0
total cpu time spent up to now is 0.2 secs
total energy = -20.42210871 Ry
estimated scf accuracy < 6.1E-12 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -20.42210871 Ry
estimated scf accuracy < 8.1E-15 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.70
PPCG style diagonalization
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 395 PWs) bands (ev):
-4.8502 2.4682 5.6677 5.6677
k = 0.2500 0.2500 0.7500 ( 404 PWs) bands (ev):
-2.8959 -0.0058 2.8310 4.1840
highest occupied level (ev): 5.6677
! total energy = -20.42210871 Ry
estimated scf accuracy < 5.9E-16 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.26039202 Ry
hartree contribution = 1.10382687 Ry
xc contribution = -9.88656902 Ry
ewald contribution = -16.89975859 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Writing output data file ./pwscf.save/
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
electrons : 0.10s CPU 0.11s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.06s CPU 0.07s WALL ( 10 calls)
sum_band : 0.02s CPU 0.02s WALL ( 10 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls)
newd : 0.01s CPU 0.01s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 44 calls)
ppcg_k : 0.05s CPU 0.06s WALL ( 20 calls)
wfcrot : 0.01s CPU 0.02s WALL ( 18 calls)
Called by ppcg_*:
h_psi : 0.05s CPU 0.05s WALL ( 88 calls)
s_psi : 0.00s CPU 0.00s WALL ( 88 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 88 calls)
vloc_psi : 0.04s CPU 0.05s WALL ( 88 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 88 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 116 calls)
fft : 0.01s CPU 0.01s WALL ( 122 calls)
ffts : 0.00s CPU 0.00s WALL ( 10 calls)
fftw : 0.05s CPU 0.05s WALL ( 792 calls)
Parallel routines
fft_scatt_xy : 0.01s CPU 0.01s WALL ( 924 calls)
fft_scatt_yz : 0.02s CPU 0.02s WALL ( 924 calls)
PWSCF : 0.21s CPU 0.24s WALL
This run was terminated on: 14:45:46 10Dec2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

29
test-suite/pw_uspp/uspp-ppcg-gamma.in
View File

@ -1,29 +0,0 @@
&control
calculation='scf',
tprnfor=.true.
/
&system
ibrav=1, celldm(1)=8.00,
nat=10, ntyp=2, nbnd=11,
ecutwfc=20.0,
input_dft='pbe'
/
&electrons
diagonalization='ppcg',
conv_thr = 1.D-15,
/
ATOMIC_SPECIES
H 1.007825035 H.pbe-rrkjus.UPF
C 12.00 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS bohr
H -0.271695E+01 -0.245822E+01 0.236174E+01
H -0.291292E+01 0.249129E+01 0.952936E+00
H 0.203629E+01 -0.270414E+01 -0.104887E+01
H 0.310911E+01 -0.162987E+01 0.189331E+01
H 0.244815E+01 0.263846E+01 0.332670E+00
H 0.940835E+00 0.160187E+01 -0.258377E+01
C -0.121505E+01 -0.130902E+01 0.131661E+01
C -0.136126E+01 0.116614E+01 0.825189E+00
C 0.154872E+01 -0.143358E+01 0.510627E+00
C 0.109484E+01 0.137081E+01 -0.496954E+00
K_POINTS Gamma

23
test-suite/pw_uspp/uspp-ppcg-k.in
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@ -1,23 +0,0 @@
&control
calculation = 'scf'
tprnfor=.true.
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=20.0
input_dft='pbe'
/
&electrons
diagonalization='ppcg',
conv_thr=1.0e-15
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-nl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
2
0.250000 0.250000 0.250000 1.00
0.250000 0.250000 0.750000 3.00