mirror of https://gitlab.com/QEF/q-e.git
777 lines
41 KiB
Plaintext
777 lines
41 KiB
Plaintext
RUNNING ,mpirun -np 4 /u/r/rbertoss/q-e/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input sio2-us-lda-cg.in
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Program CP v.6.8 starts on 21Sep2021 at 15: 5:14
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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670 MiB available memory on the printing compute node when the environment starts
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Reading input from sio2-us-lda-cg.in
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Job Title: MD Simulation
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/u/r/rbertoss/q-e/test-suite/..//pseudo/O.pz-rrkjus.UPF
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file type is xml
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Reading pseudopotential for specie # 2 from file :
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/u/r/rbertoss/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
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file type is xml
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 20
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Print out every 20 MD Steps
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Reads from unit = 50
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Writes to unit = 51
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MD Simulation time step = 5.00
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Electronic fictitious mass (emass) = 700.00
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emass cut-off = 3.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 49868.25 [AU]
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ibrav = 8
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alat = 9.28990000
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a1 = 9.28990000 0.00000000 0.00000000
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a2 = 0.00000000 16.09066419 0.00000000
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a3 = 0.00000000 0.00000000 10.21470954
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b1 = 0.10764379 0.00000000 0.00000000
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b2 = 0.00000000 0.06214784 0.00000000
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b3 = 0.00000000 0.00000000 0.09789804
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omega = 1526.90153773
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========================================
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| CONJUGATE GRADIENT |
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========================================
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| iterations = 100 |
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| conv_thr = 0.00000100000 a.u. |
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| passop = 0.30000 a.u. |
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| niter_cg_restart = 20 |
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========================================
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Energy Cut-offs
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---------------
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Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
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Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
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modified kinetic energy functional, with parameters:
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ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
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NOTA BENE: refg, mmx = 0.050000 3600
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Orthog. with Gram-Schmidt
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Electron dynamics with conjugate gradient
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.010000
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Electronic states
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-----------------
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Number of Electrons= 96, of States = 48
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Occupation numbers :
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 54 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.188294 14.832370 1.228830
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7.832315 6.787040 1.228830
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2.074435 5.995380 4.737583
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6.720314 14.042319 4.737583
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3.963071 11.269898 7.878606
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8.608021 3.222959 7.878606
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3.963071 4.819153 9.146251
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8.608021 12.864483 9.146251
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3.187365 1.256681 5.580296
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7.833244 9.302011 5.580296
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2.075364 10.092062 2.073586
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6.719385 2.046732 2.073586
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Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
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0.288916 8.045330 3.404563
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4.933866 0.000000 3.404563
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2.133890 12.277174 -0.041880
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6.778840 4.231844 -0.041880
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2.133890 3.813486 6.852027
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6.778840 11.858816 6.852027
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Ionic position read from input file
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All atoms are allowed to move
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Ionic temperature is not controlled
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iverbosity = 1
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
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3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 444 237 59 11820 4605 576
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Max 447 238 60 11822 4610 577
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Sum 1783 951 239 47285 18431 2305
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Using Slab Decomposition
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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40 64 40 40 64 10 1 1 4
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
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Local number of cell to store the grid ( nrxx ) = 25600
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Number of x-y planes for each processors:
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| 64, 10 | 64, 10 | 64, 10 | 64, 10 |
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Using Slab Decomposition
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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27 45 30 27 45 8 1 1 4
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
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Local number of cell to store the grid ( nrxx ) = 9720
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Number of x-y planes for each processors:
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| 45, 8 | 45, 8 | 45, 7 | 45, 7 |
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Using Slab Decomposition
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Small Box Real Mesh
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-------------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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24 24 24 24 24 24 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
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Local number of cell to store the grid ( nrxx ) = 13824
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
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0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngm_g) MinLocal MaxLocal Average
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23643 5910 5911 5910.75
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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9216 2303 2305 2304.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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1153 288 289 288.25
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Small box Mesh
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ngb = 3183 not distributed to processors
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System geometry initialization
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------------------------------
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ibrav = 8 cell parameters read from input file
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
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0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00001 with 1 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 1* 1 procs
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Pseudopotentials initialization
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-------------------------------
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is, nh(is), ngb, kkbeta, lmaxq = 1 8 3183 865 3
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qqq
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-0.0987 0.4865 0.0000 0.0000
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0.4865 -2.1787 0.0000 0.0000
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0.0000 0.0000 0.2330 0.2950
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0.0000 0.0000 0.2950 0.3737
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.4817 -1.2813 0.0000 0.0000
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-1.2813 2.3075 0.0000 0.0000
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0.0000 0.0000 0.6338 0.8752
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0.0000 0.0000 0.8752 1.2039
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Specie: 2
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 1
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3 indv= 2 ang. mom= 1
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4 indv= 2 ang. mom= 1
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dion
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0.7619 0.0000
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0.0000 1.8417
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.45744371
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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Wave Initialization: random initial wave-functions
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Occupation number from init
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nbnd = 48
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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formf: eself= 210.64152
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formf: vps(g=0)= -0.0092576 rhops(g=0)= -0.0035049
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formf: vps(g=0)= -0.0087421 rhops(g=0)= -0.0031886
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formf: vps(g=0)= -0.0087421 rhops(g=0)= -0.0031886
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formf: vps(g=0)= -0.0084424 rhops(g=0)= -0.0030092
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formf: vps(g=0)= -0.0079766 rhops(g=0)= -0.0027376
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formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
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formf: vps(g=0)= -0.0092851 rhops(g=0)= -0.0023366
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formf: vps(g=0)= -0.0088295 rhops(g=0)= -0.0021257
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formf: vps(g=0)= -0.0088295 rhops(g=0)= -0.0021257
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formf: vps(g=0)= -0.0085537 rhops(g=0)= -0.0020061
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formf: vps(g=0)= -0.0081099 rhops(g=0)= -0.0018251
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formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
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Delta V(G=0): 0.197519Ry, 5.374775eV
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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-10.6350518458107 -514.249442458943 -120.465812239453
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0.520681919773614 303.280168645369 303.280168645369
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-140.365274466460 -157.885985612438 -168.016712038149
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0.625954248643129 0.291813346509369 88.5012009423309
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-176.668502188411 -82.5060649321664 -170.052170725410
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0.588271986981251 0.557408818466960 49.3313498501717
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-188.157821721295 -64.4355198000248 -157.908609401736
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0.420492510486469 0.898913946953560 44.3446384023647
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-192.859070945411 -40.7916219104241 -184.673474107985
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0.339487044906620 0.809574950074516 35.9003084206669
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-198.673837932403 -28.5814864512403 -204.223567381289
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0.475457916465464 0.473753377627284 17.0078923721522
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-205.378269320065 -11.9028868109017 -206.771883778648
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0.542218932713208 0.384885449415125 6.54609029925986
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-208.517966180814 -5.19071643255354 -208.627163571229
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0.552945546566421 0.433551525381085 2.83806743452644
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-209.932177233936 -2.45427042627494 -209.950211878401
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0.556644258808491 0.465364086558922 1.32073465926102
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-210.616193775980 -1.20714350486624 -210.630131381420
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0.562477727406675 0.490256955090720 0.647499352532086
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-210.956853392846 -0.680104259670246 -210.991868474160
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0.589454800412641 0.573514940946818 0.371350552930542
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-211.159930653372 -0.500293687350492 -211.177413436036
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0.607461058628114 0.742442336819447 0.275706372296946
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-211.318947947847 -0.508293707215200 -211.259867200174
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0.554418939219523 0.990905740609142 0.273199027031565
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-211.469755583402 -0.560509709169717 -211.320998294454
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0.447347811109688 1.08702692376887 0.296974697930769
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-211.595495619376 -0.497676249465401 -211.483300812912
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0.357314840422984 0.953750566210221 0.283239786301581
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-211.681832490802 -0.412418354533280 -211.638355222020
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0.311380763045967 0.854625599168311 0.242063972076293
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-211.745511023907 -0.343984121667267 -211.735952013526
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0.298079734844531 0.814606340906731 0.197186846558418
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-211.796885141688 -0.283692093516138 -211.797222825495
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0.298676084545290 0.800441413086529 0.157836518101297
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-211.839337535447 -0.231286162859083 -211.841167633217
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0.302685544464065 0.790658074639420 0.124794717509761
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-211.874327502205 -0.181267171866895 -211.874304878332
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0.302623152555263 0.769004702450089 9.596772460593685E-002
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-211.901711240928 -0.135502349344907 -211.935107936486
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0.840584222454454 7.151643154453190E-002 7.151643154453190E-002
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-211.958543527379 -4.007391310836410E-002 -211.959719924012
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0.855522909698616 0.301124209041299 2.153532888230338E-002
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-211.975652734130 -1.220798080910286E-002 -211.973912777591
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0.789739443607840 0.299101824784922 6.441256166040365E-003
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-211.980473317542 -2.597709461480443E-003 -211.980556831973
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0.806148059113853 0.214820437007924 1.383713464468774E-003
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-211.981520296851 -6.423015637070787E-004 -211.981538835835
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0.820842806606787 0.248404380209218 3.437204855285159E-004
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-211.981784053899 -1.895455234005982E-004 -211.981796145011
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0.854027243812583 0.296919158622008 1.020571973642750E-004
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-211.981864943954 -5.678139261160776E-005 -211.981864593005
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0.850948035250133 0.301374329129262 3.075741938847103E-005
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-211.981889102280 -1.574245393596259E-005 -211.981886987859
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0.788703683761431 0.279200461401064 8.587485684767155E-006
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-211.981895310548 -3.878471765334913E-006 -211.981895484297
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0.811757565190923 0.251707009226461 2.161530338487790E-006
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-211.981896884838 -1.112021464439118E-006 -211.981896962556
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0.848274087737106 0.290164405473019 6.271991655792024E-007
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-211.981897356431 -3.475748212964719E-007 -211.981897359619
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0.852884881780845 0.306677701441298 1.923479984457296E-007
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-211.981897504646 -1.070045108097924E-007 -211.981897503085
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0.845651709199067 0.304749992125840 5.861805101175727E-008
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-211.981897549893 -3.272489187453742E-008 -211.981897549649
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0.841937004335999 0.309570443065458 1.814641602334331E-008
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-211.981897563665 -9.581865218058340E-009 -211.981897563413
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0.829023122366530 0.295713508152032 5.366140342649092E-009
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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nfi tempp E -T.S-mu.nbsp +K_p #Iter
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Step 1 0 -211.981898 -211.981898 -211.981897 35
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-211.981898399145 -1.685965954244257E-008 -211.981898402979
|
|
0.620167474931481 8.674469358133189E-009 8.674469358133189E-009
|
|
-211.981898404374 -2.177662094184617E-009 -211.981898404808
|
|
0.738716128063624 0.136413701198205 1.183316471073364E-009
|
|
-211.981898405180 -4.839429118995419E-010 -211.981898405279
|
|
0.858261322991410 0.239565776939247 2.834821297576980E-010
|
|
-211.981898405387 -2.107428883402663E-010 -211.981898405415
|
|
0.929303833228254 0.425705392557428 1.206798713315164E-010
|
|
-211.981898405485 -7.449650157003834E-011 -211.981898405469
|
|
0.832879256258663 0.341700316210725 4.123635019424879E-011
|
|
Step 2 0 -211.981898 -211.981898 -211.981897 6
|
|
-211.981900071472 -1.716457492095530E-008 -211.981900075376
|
|
0.620436151576698 8.816164498220025E-009 8.816164498220025E-009
|
|
-211.981900076796 -2.225542375468863E-009 -211.981900077167
|
|
0.716863260772704 0.135704110668844 1.196389762741182E-009
|
|
-211.981900077595 -4.478742566242030E-010 -211.981900077685
|
|
0.833947884853484 0.216054852760990 2.584858140338015E-010
|
|
-211.981900077782 -1.820725461612283E-010 -211.981900077800
|
|
0.888143953151146 0.397661592022461 1.027898803239033E-010
|
|
-211.981900077862 -6.014473645314505E-011 -211.981900077855
|
|
0.834840659624744 0.322183864484579 3.311724087266257E-011
|
|
Step 3 0 -211.981900 -211.981900 -211.981897 6
|
|
-211.981902580818 -1.424853491111036E-008 -211.981902584049
|
|
0.614173665635516 7.237152737320711E-009 7.237152737320711E-009
|
|
-211.981902585193 -1.377408717376497E-009 -211.981902585347
|
|
0.675668534000146 9.779731850456441E-002 7.077741313179338E-010
|
|
-211.981902585660 -1.456619032275242E-010 -211.981902585672
|
|
0.721841309750919 0.111922662216070 7.921596502476915E-011
|
|
-211.981902585712 -3.344668922976098E-011 -211.981902585721
|
|
0.888067018531790 0.243919775950271 1.932234044052622E-011
|
|
-211.981902585727 -1.267361258784373E-011 -211.981902585728
|
|
0.925459243384531 0.385312742840460 7.445143993236300E-012
|
|
Step 4 0 -211.981903 -211.981903 -211.981897 6
|
|
-211.981905923402 -1.412358091459336E-008 -211.981905926601
|
|
0.611683990784012 7.167960756373641E-009 7.167960756373641E-009
|
|
-211.981905927722 -1.302127363260141E-009 -211.981905927876
|
|
0.677154637024749 9.275510729430884E-002 6.648649690388322E-010
|
|
-211.981905928164 -1.237725704253496E-010 -211.981905928167
|
|
0.687766467972625 9.804590888769009E-002 6.518729017699823E-011
|
|
-211.981905928207 -2.091693505732010E-011 -211.981905928211
|
|
0.787316256538016 0.172302250955546 1.123191683118918E-011
|
|
-211.981905928215 -5.105556557322808E-012 -211.981905928216
|
|
0.825243689870364 0.246728212037585 2.771230757514162E-012
|
|
Step 5 0 -211.981906 -211.981906 -211.981897 6
|
|
-211.981909985207 -1.414041522062140E-008 -211.981909988413
|
|
0.613778186401695 7.181040981313604E-009 7.181040981313604E-009
|
|
-211.981909989547 -1.324725052758893E-009 -211.981909989705
|
|
0.680039833019849 9.434431403494052E-002 6.774903854388282E-010
|
|
-211.981909989998 -1.309471400367339E-010 -211.981909990002
|
|
0.695013100720882 0.102026677494202 6.912209306058964E-011
|
|
-211.981909990044 -2.316887966682688E-011 -211.981909990048
|
|
0.800240537183972 0.180486872998181 1.247563043159509E-011
|
|
-211.981909990053 -5.843215975366466E-012 -211.981909990053
|
|
0.830529472510911 0.255877518645969 3.192233358380696E-012
|
|
Step 6 0 -211.981910 -211.981910 -211.981897 6
|
|
-211.981914993312 -1.412842449257202E-008 -211.981914996514
|
|
0.613082344740346 7.171555596111496E-009 7.171555596111496E-009
|
|
-211.981914997643 -1.317454331903648E-009 -211.981914997794
|
|
0.676222320252593 9.383049252429250E-002 6.729105937484878E-010
|
|
-211.981914998090 -1.255878552098157E-010 -211.981914998094
|
|
0.692088233942264 9.838872548733064E-002 6.620681568583664E-011
|
|
-211.981914998133 -2.135914440690672E-011 -211.981914998137
|
|
0.798832741671023 0.173683205211549 1.149901195516637E-011
|
|
-211.981914998142 -5.197020170428405E-012 -211.981914998142
|
|
0.848190118459752 0.246077562024489 2.829648827617790E-012
|
|
Step 7 0 -211.981915 -211.981915 -211.981897 6
|
|
-211.981920831824 -1.410675926409271E-008 -211.981920835021
|
|
0.613229333655251 7.160866509092152E-009 7.160866509092152E-009
|
|
-211.981920836149 -1.315762577712304E-009 -211.981920836301
|
|
0.676825491608198 9.385272091960699E-002 6.720668060203861E-010
|
|
-211.981920836596 -1.256258254899891E-010 -211.981920836599
|
|
0.691267266418007 9.845055237026484E-002 6.616534828242665E-011
|
|
-211.981920836639 -2.129800005250258E-011 -211.981920836643
|
|
0.798385335395217 0.172826065960650 1.143509684656804E-011
|
|
-211.981920836648 -5.150091653045795E-012 -211.981920836648
|
|
0.826966546754568 0.245258947816986 2.804559820774607E-012
|
|
Step 8 0 -211.981921 -211.981921 -211.981897 6
|
|
-211.981927612938 -1.409054014525894E-008 -211.981927616131
|
|
0.613167338516941 7.152619222237601E-009 7.152619222237601E-009
|
|
-211.981927617258 -1.313432682971966E-009 -211.981927617409
|
|
0.676862331886740 9.378530018446259E-002 6.708105408627107E-010
|
|
-211.981927617704 -1.256276031318058E-010 -211.981927617707
|
|
0.692130851063954 9.865325777076335E-002 6.617764520307419E-011
|
|
-211.981927617747 -2.128031375815082E-011 -211.981927617751
|
|
0.797553620988541 0.172695275202559 1.142856665060224E-011
|
|
-211.981927617756 -5.102215690574092E-012 -211.981927617756
|
|
0.844754719234953 0.242259827257828 2.768682582579468E-012
|
|
Step 9 0 -211.981928 -211.981928 -211.981897 6
|
|
-211.981935334406 -1.407077288575188E-008 -211.981935451744
|
|
0.300000000000000 7.142428195627232E-009 7.142428195627232E-009
|
|
cg_sub: missed minimum, case 1, iteration 1
|
|
-211.981935451744 -3.984015712562079E-009 -211.981935452695
|
|
0.735395975144068 2.040109961072752E-009 2.040109961072752E-009
|
|
-211.981935453207 -4.120219679054040E-010 -211.981935453151
|
|
0.673312139971285 0.104200014321638 2.125794871614968E-010
|
|
-211.981935453346 -4.393051398591327E-011 -211.981935453354
|
|
0.781872493084486 0.111014756468161 2.359945999736020E-011
|
|
-211.981935453363 -9.078994791730447E-012 -211.981935453365
|
|
0.855517600915818 0.206901704163644 4.882768490795567E-012
|
|
Step 10 0 -211.981935 -211.981935 -211.981898 6
|
|
-211.981943765411 -1.404058013152242E-008 -211.981943768592
|
|
0.613122332600833 7.128639996512238E-009 7.128639996512238E-009
|
|
-211.981943769715 -1.317037227689865E-009 -211.981943769858
|
|
0.672667037128173 9.443723114435661E-002 6.732090230955316E-010
|
|
-211.981943770159 -1.328359942019522E-010 -211.981943770164
|
|
0.690230842947790 0.104084445815011 7.007058808656320E-011
|
|
-211.981943770205 -2.319492072533990E-011 -211.981943770210
|
|
0.802823512209834 0.178142978973957 1.248258330019739E-011
|
|
-211.981943770215 -5.738623763112493E-012 -211.981943770215
|
|
0.839057150314955 0.250540902208207 3.127397681920551E-012
|
|
Step 11 0 -211.981944 -211.981944 -211.981898 6
|
|
-211.981952903173 -1.404646013071546E-008 -211.981952906356
|
|
0.612955358967108 7.129085430153508E-009 7.129085430153508E-009
|
|
-211.981952907478 -1.305983732287469E-009 -211.981952907632
|
|
0.678264230725349 9.352893030826272E-002 6.667757343584786E-010
|
|
-211.981952907922 -1.211738312143060E-010 -211.981952907926
|
|
0.693247647610736 9.572634878930079E-002 6.382800651144190E-011
|
|
-211.981952907964 -2.016621361906620E-011 -211.981952907968
|
|
0.801622630449039 0.169755686828834 1.083516708426510E-011
|
|
-211.981952907972 -4.800630600790114E-012 -211.981952907973
|
|
0.845324862566706 0.241170094288373 2.613118267342491E-012
|
|
Step 12 0 -211.981953 -211.981953 -211.981898 6
|
|
-211.981962744642 -1.399269338188286E-008 -211.981962747814
|
|
0.613424498166204 7.102881377790255E-009 7.102881377790255E-009
|
|
-211.981962748935 -1.303694226124426E-009 -211.981962749085
|
|
0.677309907799927 9.373620642097033E-002 6.657971550122135E-010
|
|
-211.981962749377 -1.243721816241681E-010 -211.981962749381
|
|
0.691304496734241 9.834994520971543E-002 6.548111371623561E-011
|
|
-211.981962749420 -2.101927642650644E-011 -211.981962749424
|
|
0.797358084802781 0.172188429881932 1.127509015771886E-011
|
|
-211.981962749429 -5.036494526601271E-012 -211.981962749429
|
|
0.829652493643087 0.242741543963325 2.736932793210364E-012
|
|
Step 13 0 -211.981963 -211.981963 -211.981898 6
|
|
-211.981973514774 -1.397303616124296E-008 -211.981973517940
|
|
0.613233232275924 7.092659994424726E-009 7.092659994424726E-009
|
|
-211.981973519058 -1.302313751962029E-009 -211.981973519208
|
|
0.676716787893028 9.377739810092466E-002 6.651311998916696E-010
|
|
-211.981973519500 -1.244487605022245E-010 -211.981973519504
|
|
0.692013876140057 9.855269598313213E-002 6.555047293181959E-011
|
|
-211.981973519543 -2.104860773220113E-011 -211.981973519547
|
|
0.802393390000286 0.172395966492494 1.130063713512113E-011
|
|
-211.981973519552 -5.068119835439000E-012 -211.981973519552
|
|
0.846779552990395 0.244264938244554 2.760349431934481E-012
|
|
Step 14 0 -211.981974 -211.981974 -211.981898 6
|
|
-211.981985095826 -1.393621162236740E-008 -211.981985098984
|
|
0.613346039999078 7.073823828736730E-009 7.073823828736730E-009
|
|
-211.981985100100 -1.298294003236318E-009 -211.981985100249
|
|
0.676805364275019 9.373847091227532E-002 6.630894292085979E-010
|
|
-211.981985100540 -1.236283485650259E-010 -211.981985100544
|
|
0.691485546937619 9.821098864230449E-002 6.512266840083777E-011
|
|
-211.981985100583 -2.088358401087992E-011 -211.981985100587
|
|
0.802891390719239 0.172181504671734 1.121291903349465E-011
|
|
-211.981985100591 -5.045854923755604E-012 -211.981985100591
|
|
0.835114492593430 0.245510712159688 2.752891737302189E-012
|
|
Step 15 1 -211.981985 -211.981985 -211.981898 6
|
|
-211.981997598062 -1.390703529913967E-008 -211.981997601214
|
|
0.613271715235219 7.059044342627546E-009 7.059044342627546E-009
|
|
-211.981997602327 -1.295435399615893E-009 -211.981997602476
|
|
0.676899761032609 9.372436315603144E-002 6.616044355029534E-010
|
|
-211.981997602767 -1.237219445928840E-010 -211.981997602770
|
|
0.692048459383378 9.851560716577891E-002 6.517836266714586E-011
|
|
-211.981997602809 -2.093617892413229E-011 -211.981997602813
|
|
0.804030129356253 0.172557630276706 1.124702380715838E-011
|
|
-211.981997602818 -5.061776514673713E-012 -211.981997602818
|
|
0.842262914917145 0.245794219407169 2.764453437334338E-012
|
|
Step 16 1 -211.981998 -211.981998 -211.981898 6
|
|
-211.982010789065 -1.386900591449800E-008 -211.982010792208
|
|
0.613241413224767 7.039652112552963E-009 7.039652112552963E-009
|
|
-211.982010793318 -1.291538859112351E-009 -211.982010793467
|
|
0.676880596574343 9.368711346740810E-002 6.595246862398287E-010
|
|
-211.982010793756 -1.230755660214901E-010 -211.982010793760
|
|
0.691507585291408 9.829771627774142E-002 6.482977048616910E-011
|
|
-211.982010793799 -2.078508625259321E-011 -211.982010793803
|
|
0.801684235473760 0.172160012211437 1.116109407856351E-011
|
|
-211.982010793807 -5.010780705052496E-012 -211.982010793807
|
|
0.846608977065578 0.244624318787980 2.730275035897150E-012
|
|
Step 17 1 -211.982011 -211.982011 -211.981898 6
|
|
-211.982024664434 -1.383426127514394E-008 -211.982024667569
|
|
0.613224847017519 7.021901415285309E-009 7.021901415285309E-009
|
|
-211.982024668677 -1.288207690897909E-009 -211.982024668825
|
|
0.677019007101847 9.367314020111593E-002 6.577635557524352E-010
|
|
-211.982024669114 -1.228694607283546E-010 -211.982024669117
|
|
0.691791737408796 9.839603256505358E-002 6.472132425192204E-011
|
|
-211.982024669156 -2.076629509690253E-011 -211.982024669160
|
|
0.801157911540158 0.172315303839681 1.115247465337649E-011
|
|
-211.982024669165 -4.999381319409371E-012 -211.982024669165
|
|
0.849375504364136 0.244107485000595 2.722402539168618E-012
|
|
Step 18 1 -211.982025 -211.982025 -211.981898 6
|
|
-211.982039561994 -1.379287454329588E-008 -211.982039565119
|
|
0.613293606834140 7.000811191643322E-009 7.000811191643322E-009
|
|
-211.982039566224 -1.284336724869016E-009 -211.982039566372
|
|
0.676962159773920 9.367971379516092E-002 6.558339887671059E-010
|
|
-211.982039566660 -1.224492302225337E-010 -211.982039566663
|
|
0.691665553232811 9.835052787176909E-002 6.450161899149275E-011
|
|
-211.982039566702 -2.068990791145046E-011 -211.982039566706
|
|
0.800581540888291 0.172267919800052 1.111155972740002E-011
|
|
-211.982039566710 -4.979975743869399E-012 -211.982039566711
|
|
0.845803364002219 0.243925220107968 2.710389652248878E-012
|
|
Step 19 1 -211.982040 -211.982040 -211.981898 6
|
|
|
|
* Physical Quantities at step: 20
|
|
-211.982055134394 -1.375285288990724E-008 -211.982055137510
|
|
0.613347504208526 6.980481415873173E-009 6.980481415873173E-009
|
|
-211.982055138612 -1.280479597702354E-009 -211.982055138759
|
|
0.676875632770962 9.367537090551169E-002 6.538991857309508E-010
|
|
-211.982055139046 -1.221532669888579E-010 -211.982055139050
|
|
0.691736947055589 9.840166179243513E-002 6.434476652064575E-011
|
|
-211.982055139088 -2.064631662439266E-011 -211.982055139092
|
|
0.802767121054198 0.172357647195261 1.109031256682693E-011
|
|
-211.982055139097 -4.984569555428453E-012 -211.982055139097
|
|
0.847937975647437 0.245169428423607 2.719005593048108E-012
|
|
NOTE: eigenvalues are not computed without ortho
|
|
|
|
|
|
total energy = -211.98205513910 Hartree a.u.
|
|
kinetic energy = 94.59459 Hartree a.u.
|
|
electrostatic energy = -198.25295 Hartree a.u.
|
|
esr = 0.42627 Hartree a.u.
|
|
eself = 210.64152 Hartree a.u.
|
|
pseudopotential energy = -96.26003 Hartree a.u.
|
|
n-l pseudopotential energy = 36.46351 Hartree a.u.
|
|
exchange-correlation energy = -48.52718 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
|
|
|
|
|
|
CELL_PARAMETERS
|
|
9.28990000 0.00000000 0.00000000
|
|
0.00000000 16.09066419 0.00000000
|
|
0.00000000 0.00000000 10.21470954
|
|
|
|
System Density [g/cm^3] : 2.6420799903
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System Volume [A.U.^3] : 1526.9015377315
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Center of mass square displacement (a.u.): 0.000000
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ATOMIC_POSITIONS
|
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O 0.31880109563394E+01 0.14833385184497E+02 0.12284502845160E+01
|
|
O 0.78320520404873E+01 0.67880809721894E+01 0.12284685964783E+01
|
|
O 0.20753285167278E+01 0.59958203964171E+01 0.47370634386808E+01
|
|
O 0.67212204215346E+01 0.14042703362306E+02 0.47371035952152E+01
|
|
O 0.39626793646863E+01 0.11268486048506E+02 0.78772776178837E+01
|
|
O 0.86076246776195E+01 0.32215637235409E+01 0.78772944269447E+01
|
|
O 0.39626785184346E+01 0.48205724296901E+01 0.91476184243596E+01
|
|
O 0.86076314654288E+01 0.12865895739660E+02 0.91476228223718E+01
|
|
O 0.31870740668942E+01 0.12556841236726E+01 0.55806996126592E+01
|
|
O 0.78329354076145E+01 0.93010331698961E+01 0.55807160827726E+01
|
|
O 0.20763029763962E+01 0.10091745176395E+02 0.20739804641018E+01
|
|
O 0.67203380653752E+01 0.20464366477473E+01 0.20739697032546E+01
|
|
Si 0.28875973706715E+00 0.80452942667001E+01 0.34045756174411E+01
|
|
Si 0.49336974818129E+01 -0.22591621075995E-04 0.34045884629743E+01
|
|
Si 0.21338348998774E+01 0.12277123596387E+02 -0.41793468447757E-01
|
|
Si 0.67787851008354E+01 0.42317759479883E+01 -0.41801142059697E-01
|
|
Si 0.21338247179502E+01 0.38134716410998E+01 0.68519440919407E+01
|
|
Si 0.67787812667207E+01 0.11858824571151E+02 0.68519280671581E+01
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ATOMIC_VELOCITIES
|
|
O -0.58185305443001E-05 0.20761193895914E-04 -0.78142457311828E-05
|
|
O -0.54126258729567E-05 0.21280489551658E-04 -0.74458743592008E-05
|
|
O 0.18345210413426E-04 0.89612539718739E-05 -0.10579650850766E-04
|
|
O 0.18604406434801E-04 0.78286476570996E-05 -0.97685902990508E-05
|
|
O -0.81032980836482E-05 -0.28913012222773E-04 -0.27153440600389E-04
|
|
O -0.81968897528523E-05 -0.28573263455431E-04 -0.26811185714316E-04
|
|
O -0.81264283228039E-05 0.29067680974573E-04 0.27942543632389E-04
|
|
O -0.80658044115772E-05 0.28931795571639E-04 0.28033952475383E-04
|
|
O -0.59790904826489E-05 -0.20388298811118E-04 0.83094434126317E-05
|
|
O -0.63373873677319E-05 -0.20001395526654E-04 0.86430542539285E-05
|
|
O 0.19262575408607E-04 -0.64593573134208E-05 0.80506334865085E-05
|
|
O 0.19548190821900E-04 -0.60258923672109E-05 0.78345342859758E-05
|
|
Si -0.31753005346294E-05 -0.72096392745064E-06 0.25749065315933E-06
|
|
Si -0.34220397523263E-05 -0.45715885427801E-06 0.51828252636629E-06
|
|
Si -0.10982225018670E-05 -0.10297889103398E-05 0.17765717611206E-05
|
|
Si -0.10935440892440E-05 -0.13847215848016E-05 0.16213251158752E-05
|
|
Si -0.13068623669734E-05 -0.28437168477661E-06 -0.17082311420722E-05
|
|
Si -0.11727897484801E-05 0.17995243209801E-06 -0.20318240519941E-05
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Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.74E+00 2.1293E-06
|
|
2 3.96E-02 1.7854E-08
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nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
|
Step 20 1 -211.982055 -211.982055 -211.981898 6
|
|
-211.982071604794 -1.370080022561801E-008 -211.982071607900
|
|
0.613365943333698 6.953882682030696E-009 6.953882682030696E-009
|
|
-211.982071608997 -1.275241585449489E-009 -211.982071723293
|
|
1.22673188666740 9.364561379378887E-002 6.512006120087633E-010
|
|
cg_sub: missed minimum, case 1, iteration 2
|
|
-211.982071723293 -1.251053602543351E-009 -211.982071723552
|
|
0.485813704855395 6.263362814654648E-010 6.263362814654648E-010
|
|
cg_sub: missed minimum, case 2, iteration 3
|
|
-211.982071723552 -2.225045981561389E-010 -211.982071609453
|
|
8.770358762442907E-005 1.119401141484959E-010 1.119401141484959E-010
|
|
-211.982071723552 -4.448555308229227E-010 -211.982071723552
|
|
3.230021120433579E-004 0.999724336399262 1.119092563335626E-010
|
|
|
|
writing restart file (with schema): ./sio2_cg_51.save/
|
|
restart : 0.01s CPU 0.08s WALL ( 1 calls)
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|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.00000 0.00000 (AU)
|
|
ekin : 94.59864 94.59864 (AU)
|
|
epot : -343.04537 -343.04537 (AU)
|
|
total energy : -211.98195 -211.98195 (AU)
|
|
temperature : 0.64723 0.64723 (K )
|
|
enthalpy : 0.00000 0.00000 (AU)
|
|
econs : -211.98190 -211.98190 (AU)
|
|
pressure : 0.00000 0.00000 (Gpa)
|
|
volume : 1526.90154 1526.90154 (AU)
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|
|
Called by MAIN_LOOP:
|
|
initialize : 0.24s CPU 0.27s WALL ( 1 calls)
|
|
main_loop : 16.11s CPU 16.54s WALL ( 20 calls)
|
|
cpr_total : 16.12s CPU 16.63s WALL ( 1 calls)
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|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 16.12s CPU 16.63s WALL ( 20 calls)
|
|
move_electro : 16.09s CPU 16.50s WALL ( 21 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.37s CPU 2.47s WALL ( 292 calls)
|
|
vofrho : 0.71s CPU 0.72s WALL ( 292 calls)
|
|
dforce : 0.68s CPU 0.74s WALL ( 3720 calls)
|
|
calphi : 0.14s CPU 0.15s WALL ( 423 calls)
|
|
newd : 10.80s CPU 10.91s WALL ( 155 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
gram : 0.49s CPU 0.50s WALL ( 293 calls)
|
|
|
|
Small boxes:
|
|
rhov : 1.48s CPU 1.51s WALL ( 292 calls)
|
|
fftb : 5.97s CPU 6.04s WALL ( 63392 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.03s CPU 0.04s WALL ( 197 calls)
|
|
nlfq : 0.03s CPU 0.03s WALL ( 21 calls)
|
|
nlsm1 : 0.24s CPU 0.26s WALL ( 1123 calls)
|
|
nlsm2 : 0.03s CPU 0.03s WALL ( 21 calls)
|
|
fft : 0.43s CPU 0.44s WALL ( 1169 calls)
|
|
ffts : 0.07s CPU 0.07s WALL ( 584 calls)
|
|
fftw : 1.02s CPU 1.11s WALL ( 14448 calls)
|
|
betagx : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
qradx : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
gram : 0.49s CPU 0.50s WALL ( 293 calls)
|
|
nlinit : 0.23s CPU 0.24s WALL ( 1 calls)
|
|
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_scratch : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
calbec : 0.25s CPU 0.26s WALL ( 1123 calls)
|
|
exch_corr : 0.21s CPU 0.21s WALL ( 292 calls)
|
|
runcg_uspp : 16.09s CPU 16.50s WALL ( 21 calls)
|
|
calcmt : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
pc2 : 0.19s CPU 0.20s WALL ( 402 calls)
|
|
pcdaga2 : 0.10s CPU 0.11s WALL ( 134 calls)
|
|
set_x_minus1 : 0.09s CPU 0.10s WALL ( 42 calls)
|
|
emass_p_tpa : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
|
|
|
|
CP : 16.40s CPU 16.95s WALL
|
|
|
|
|
|
This run was terminated on: 15: 5:31 21Sep2021
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=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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