mirror of https://gitlab.com/QEF/q-e.git
832 lines
44 KiB
Plaintext
832 lines
44 KiB
Plaintext
RUNNING ,mpirun -np 4 /home/giannozz/q-e-mio/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input sio2-us-pbe-cg.in
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Program CP v.7.3.1 starts on 14Oct2024 at 16:44:47
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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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16396 MiB available memory on the printing compute node when the environment starts
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Reading input from sio2-us-pbe-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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/home/giannozz/q-e-mio/test-suite/..//pseudo/O.pbe-rrkjus.UPF
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file format is UPF v.2
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/q-e-mio/test-suite/..//pseudo/Si.pbe-nl-rrkjus_psl.1.0.0.UPF
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file format is UPF v.2
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file O.pbe-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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| band precoditioning (pre_state) = F |
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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= PBE
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( 1 4 3 4 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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internal stress tensor calculated
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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 = 0.00002 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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-0.1022 0.5410 0.0000 0.0000
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0.5410 -2.5883 0.0000 0.0000
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0.0000 0.0000 0.2297 0.2861
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0.0000 0.0000 0.2861 0.3565
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is, nh(is), ngb, kkbeta, lmaxq = 2 8 3183 829 3
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qqq
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-0.0772 -0.0666 0.0000 0.0000
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-0.0666 -0.0419 0.0000 0.0000
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0.0000 0.0000 -0.0095 -0.0249
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0.0000 0.0000 -0.0249 -0.0561
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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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0.4798 -1.3236 0.0000 0.0000
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-1.3236 2.2757 0.0000 0.0000
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0.0000 0.0000 0.6278 0.8512
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0.0000 0.0000 0.8512 1.1500
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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= 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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0.3872 0.3449 0.0000 0.0000
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0.3449 0.7963 0.0000 0.0000
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0.0000 0.0000 0.1675 0.1356
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0.0000 0.0000 0.1356 0.3372
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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)= -0.0092512 rhops(g=0)= -0.0035049
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formf: vps(g=0)= -0.0087353 rhops(g=0)= -0.0031886
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formf: vps(g=0)= -0.0087353 rhops(g=0)= -0.0031886
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formf: vps(g=0)= -0.0084353 rhops(g=0)= -0.0030092
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formf: vps(g=0)= -0.0079692 rhops(g=0)= -0.0027376
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formf: sum_g vps(g)= -2.3739121 sum_g rhops(g)= -0.5407261
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formf: vps(g=0)= -0.0079213 rhops(g=0)= -0.0023366
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formf: vps(g=0)= -0.0075120 rhops(g=0)= -0.0021257
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formf: vps(g=0)= -0.0075120 rhops(g=0)= -0.0021257
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formf: vps(g=0)= -0.0072724 rhops(g=0)= -0.0020061
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formf: vps(g=0)= -0.0068975 rhops(g=0)= -0.0018251
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formf: sum_g vps(g)= -1.6238694 sum_g rhops(g)= -0.3604841
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Delta V(G=0): 0.197520Ry, 5.374780eV
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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-15.3949733625152 -703.880293596968 -134.321920176580
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0.343404107905434 352.355448205394 352.355448205394
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-137.226262274090 -294.171135431447 -157.281187712227
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0.381247738004581 0.385810730509217 135.942512871026
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-175.407752198536 -134.237495856116 -165.933113426747
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0.348947097236244 0.589362465111032 80.1194144990558
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-190.677912109044 -96.0280279825153 -173.820193231464
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0.278813642641499 0.744062963799079 59.6138890100143
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-200.148994817601 -60.9932958568777 -196.540254050900
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0.252068320364995 0.632569455201397 37.7099252935013
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-207.134757727324 -38.6904177223128 -206.535607485714
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0.244556196700318 0.547915677041714 20.6618592483812
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-211.671736575691 -21.5431236541721 -211.970856963968
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0.251701395179953 0.538056967174621 11.1172573233729
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-214.332258282752 -12.3971006914789 -214.623294474569
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0.264013651127587 0.565624362964790 6.28819159144845
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-215.970084670096 -8.12999407506217 -215.564450943678
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0.241220629824381 0.649919069259946 4.08681562644239
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-216.953604102323 -5.01691277036910 -216.839795551306
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0.230387527023272 0.617211991472055 2.52243161157562
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-217.530570029044 -2.97197799288884 -217.514057549470
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0.227642597002784 0.594387124278540 1.49930087179372
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-217.867670492617 -1.87249395381792 -217.864106675748
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0.226694935484029 0.630750044227812 0.945684091194684
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-218.079821743743 -1.24062641766906 -218.120263955862
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0.244256717446218 0.661315860014453 0.625395888070399
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-218.232258203120 -0.988357915084308 -218.238187172462
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0.247293411180318 0.792949716347186 0.495907492050119
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-218.356794316226 -0.910097168238491 -218.371820406489
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0.255833717965467 0.907562635176252 0.450067110288653
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-218.477871039551 -0.980303395981357 -218.422197767795
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0.230274672398750 1.05826258104494 0.476289181777505
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-218.597630068623 -1.08787121209286 -218.507859817011
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0.195284467126242 1.10579297088486 0.526677229318065
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-218.707231528341 -1.05577246217694 -218.617128287207
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0.160264898009557 1.01615840677523 0.535187494228636
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-218.791149583793 -0.922817359663998 -218.755325012502
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0.142951384684095 0.914416224352409 0.489384127793176
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-218.856411060799 -0.810188005997547 -218.836703682965
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0.131742781366002 0.883397860145864 0.432320891281842
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-218.909666365163 -0.695384958922226 -219.044939895275
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0.426663320571259 0.367154286392752 0.367154286392752
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-219.057824468084 -0.405662064308770 -219.017234522155
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0.381884670472925 0.582728336292212 0.213951206472203
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-219.135329437355 -0.245577169279823 -219.001427810003
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0.222816562593206 0.595055421617029 0.127312825372789
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-219.162618330225 -7.534998163937165E-002 -219.172870928257
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0.320752915332609 0.316862668950027 4.034068163919059E-002
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-219.174703518950 -2.596509303188372E-002 -219.176465540204
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0.358697421639543 0.356655169171962 1.438771263453776E-002
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-219.179362233396 -1.486249350583927E-002 -219.177703071330
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0.310396473124182 0.563120516697972 8.102016172862844E-003
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-219.181670505837 -8.219542575644972E-003 -219.182109558177
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0.339618711781187 0.545699371420915 4.421265132773344E-003
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-219.183066213625 -3.450458922413910E-003 -219.183144081240
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0.351290150048556 0.413818545787044 1.829601507783226E-003
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-219.183671934432 -1.312175342043182E-003 -219.183486702563
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0.292516998851493 0.374304079368774 6.848273079825212E-004
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-219.183863813542 -6.940295119018011E-004 -219.183815520807
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0.261423641544809 0.524556329086187 3.592304987332866E-004
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-219.183954529281 -2.459939542235591E-004 -219.183988645345
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0.355800696438236 0.359742090542554 1.292303306009569E-004
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-219.183998292951 -9.778583065907862E-005 -219.183979917962
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0.281472939858692 0.398561480163510 5.150623184633705E-005
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-219.184012055442 -4.416059136287758E-005 -219.184011965329
|
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0.280456342235981 0.452848006787883 2.332449442876833E-005
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-219.184018247628 -1.458915866244386E-005 -219.184020097858
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0.362393409533539 0.338531129264941 7.896067438504756E-006
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-219.184020890933 -5.741518049315790E-006 -219.184021018881
|
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0.373889238946682 0.396612136985031 3.131676180563289E-006
|
|
-219.184021964445 -3.109397954597217E-006 -219.184021101612
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0.272695174502499 0.529119198851309 1.657029991721374E-006
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-219.184022388512 -1.569819467136663E-006 -219.184022455189
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0.295726070928182 0.500232954826438 8.289010089948104E-007
|
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-219.184022620610 -5.498120770891868E-007 -219.184022659450
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0.335838103206599 0.350476671190220 2.905104663787160E-007
|
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-219.184022712903 -2.416703294109483E-007 -219.184022673954
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0.270848618910823 0.433831094880390 1.260324737032911E-007
|
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-219.184022745641 -1.034895922919523E-007 -219.184022751246
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0.300934826666987 0.425873934254235 5.367394541981402E-008
|
|
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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 -219.184023 -219.184023 -219.184023 41
|
|
-219.184024550040 -1.103820741964434E-007 -219.184024562935
|
|
0.245661168787617 5.644337541539253E-008 5.644337541539253E-008
|
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-219.184024563598 -1.421473522927012E-008 -219.184024564778
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0.295636959649249 0.135582068641084 7.652709599904227E-009
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-219.184024565701 -9.943232608315733E-009 -219.184024566401
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0.335634680375462 0.697381185420830 5.336855692462575E-009
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-219.184024567372 -4.043842715358251E-009 -219.184024567426
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0.342491082341806 0.413357822068769 2.206031045731640E-009
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-219.184024568064 -1.885130305287404E-009 -219.184024567809
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0.285894713919242 0.458477513313707 1.011415628139879E-009
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Step 2 0 -219.184025 -219.184025 -219.184023 6
|
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-219.184028029919 -1.155447841885098E-007 -219.184028043575
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0.247513428319634 5.877945198104423E-008 5.877945198104423E-008
|
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-219.184028044222 -1.615399452946720E-008 -219.184028044426
|
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0.254004429420638 0.142000654712465 8.346720664948154E-009
|
|
-219.184028046274 -9.608238783778024E-009 -219.184028047155
|
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0.309898527002706 0.594203917298487 4.959654115708429E-009
|
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-219.184028047762 -3.100562752350969E-009 -219.184028047823
|
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0.319978528636530 0.328089154831794 1.627208727080807E-009
|
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-219.184028048258 -1.096706682019855E-009 -219.184028048220
|
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0.303206043136894 0.354937266360772 5.775570173884533E-010
|
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Step 3 0 -219.184028 -219.184028 -219.184023 6
|
|
-219.184033256013 -8.256088360348594E-008 -219.184033265073
|
|
0.236518212375379 4.207010590491943E-008 4.207010590491943E-008
|
|
-219.184033265778 -5.150512123272872E-009 -219.184033265614
|
|
0.221623925448007 6.548334771783956E-002 2.754891373498174E-009
|
|
-219.184033266349 -2.317257311746803E-009 -219.184033266689
|
|
0.331360580566781 0.461587668654149 1.271623886488448E-009
|
|
-219.184033266733 -9.371484930977200E-010 -219.184033266874
|
|
0.428531801979976 0.424500722436179 5.398052584814483E-010
|
|
-219.184033266934 -6.767895601161446E-010 -219.184033266513
|
|
0.248370243255969 0.677819050357769 3.658902876820251E-010
|
|
Step 4 0 -219.184033 -219.184033 -219.184023 6
|
|
-219.184040213029 -7.851328485966563E-008 -219.184040221685
|
|
0.237151852175478 3.981149234505419E-008 3.981149234505419E-008
|
|
-219.184040222341 -2.200292917289141E-009 -219.184040222430
|
|
0.259204832893134 2.876819438721534E-002 1.145304750627654E-009
|
|
-219.184040222627 -8.198222394980583E-010 -219.184040222512
|
|
0.203920503237820 0.368429757338753 4.219643513526679E-010
|
|
-219.184040222711 -2.140987073864836E-010 -219.184040222756
|
|
0.419834166553704 0.270388470256966 1.140942954652207E-010
|
|
cg_sub: missed minimum, case 1, iteration 4
|
|
-219.184040222756 -8.520488826552441E-011 -219.184040222767
|
|
0.260250680428712 4.631723365265992E-011 4.631723365265992E-011
|
|
Step 5 0 -219.184040 -219.184040 -219.184023 6
|
|
-219.184048903284 -7.896880898251404E-008 -219.184048911978
|
|
0.236953656326286 4.005881939416490E-008 4.005881939416490E-008
|
|
-219.184048912641 -2.609003524060827E-009 -219.184048912928
|
|
0.308471868037643 3.366579235471000E-002 1.348611895698785E-009
|
|
-219.184048913045 -1.018993699636272E-009 -219.184048912754
|
|
0.210804093205093 0.381672195009607 5.147276624474232E-010
|
|
-219.184048913153 -3.241475138446822E-010 -219.184048913204
|
|
0.337943945300779 0.318898058518866 1.641456522204376E-010
|
|
-219.184048913208 -9.527389934367780E-011 -219.184048913200
|
|
0.301246737316979 0.298054477837754 4.892434666190011E-011
|
|
Step 6 0 -219.184049 -219.184049 -219.184023 6
|
|
-219.184059325838 -7.862480613523814E-008 -219.184059334558
|
|
0.237977145828964 3.992538080573299E-008 3.992538080573299E-008
|
|
-219.184059335195 -2.225948014426323E-009 -219.184059335382
|
|
0.288811093725109 2.909084428671679E-002 1.161463036107450E-009
|
|
-219.184059335518 -7.147949918965937E-010 -219.184059335359
|
|
0.208381677947298 0.313608181222741 3.642443103111007E-010
|
|
-219.184059335593 -2.311263465748915E-010 -219.184059335635
|
|
0.370700104151943 0.325403620780940 1.185264174240884E-010
|
|
-219.184059335636 -8.610791254990128E-011 -219.184059335620
|
|
0.295250500152538 0.383534555170395 4.545897678268825E-011
|
|
Step 7 0 -219.184059 -219.184059 -219.184023 6
|
|
-219.184071477006 -7.822714043667711E-008 -219.184071485653
|
|
0.237518843342025 3.970073283880842E-008 3.970073283880842E-008
|
|
-219.184071486297 -2.168643799643604E-009 -219.184071486496
|
|
0.294458372608496 2.843923282986216E-002 1.129058384719027E-009
|
|
-219.184071486617 -6.832573560312099E-010 -219.184071486443
|
|
0.205394951406103 0.307558772593678 3.472518109907842E-010
|
|
-219.184071486688 -2.231788767495157E-010 -219.184071486726
|
|
0.348029571368974 0.327405044200926 1.136919945262894E-010
|
|
-219.184071486727 -7.196718684778253E-011 -219.184071486722
|
|
0.317085701136957 0.328217095856746 3.731565626557978E-011
|
|
Step 8 0 -219.184071 -219.184071 -219.184023 6
|
|
-219.184085352839 -7.829037707665767E-008 -219.184085361499
|
|
0.237606737570661 3.973843753871502E-008 3.973843753871502E-008
|
|
-219.184085362142 -2.222567613110378E-009 -219.184085362350
|
|
0.295831185014321 2.906527110703261E-002 1.155008460432634E-009
|
|
-219.184085362472 -6.985799395666657E-010 -219.184085362293
|
|
0.206559950746446 0.305983836138554 3.534139194956624E-010
|
|
-219.184085362544 -2.263697162349155E-010 -219.184085362582
|
|
0.347230817755314 0.323725633882350 1.144091451115791E-010
|
|
-219.184085362584 -7.235872416847216E-011 -219.184085362575
|
|
0.298301953891379 0.326749226788550 3.738309970274742E-011
|
|
Step 9 0 -219.184085 -219.184085 -219.184023 6
|
|
-219.184100949032 -7.818646653152440E-008 -219.184100957686
|
|
0.237708208281411 3.968017312651205E-008 3.968017312651205E-008
|
|
-219.184100958326 -2.176228653834529E-009 -219.184100958546
|
|
0.301878198227738 2.848677273567762E-002 1.130360073967291E-009
|
|
-219.184100958655 -6.614997443530719E-010 -219.184100958479
|
|
0.209667934889960 0.296016091597776 3.346047711939707E-010
|
|
-219.184100958725 -2.306438276647616E-010 -219.184100958761
|
|
0.337515747955118 0.347719175270313 1.163484950810791E-010
|
|
-219.184100958764 -7.025490078144430E-011 -219.184100958760
|
|
0.309166987235798 0.309842789102200 3.604974222376518E-011
|
|
Step 10 0 -219.184101 -219.184101 -219.184023 6
|
|
-219.184118260574 -7.808049047492428E-008 -219.184118269212
|
|
0.237619906854680 3.962934256173837E-008 3.962934256173837E-008
|
|
-219.184118269852 -2.196224598414681E-009 -219.184118270062
|
|
0.297494533592965 2.878832857578533E-002 1.140862534909679E-009
|
|
-219.184118270180 -6.824152983573057E-010 -219.184118270001
|
|
0.206240481324669 0.302406182140833 3.450038835295490E-010
|
|
-219.184118270251 -2.256386057815073E-010 -219.184118270288
|
|
0.344107747633931 0.330013704677832 1.138560097318256E-010
|
|
-219.184118270290 -7.048795171288473E-011 -219.184118270284
|
|
0.305929826096016 0.318085726847230 3.621597161147299E-011
|
|
Step 11 1 -219.184118 -219.184118 -219.184023 6
|
|
-219.184137281939 -7.796517790786376E-008 -219.184137290566
|
|
0.237662368799579 3.956933214434048E-008 3.956933214434048E-008
|
|
-219.184137291205 -2.176014119902202E-009 -219.184137291419
|
|
0.299959414859017 2.856452362114759E-002 1.130279122710048E-009
|
|
-219.184137291532 -6.622289540833338E-010 -219.184137291360
|
|
0.209255304943180 0.296300172425547 3.349018989479829E-010
|
|
-219.184137291601 -2.266456045330663E-010 -219.184137291638
|
|
0.340603483135247 0.341537556996506 1.143815764001847E-010
|
|
-219.184137291640 -7.035912589311070E-011 -219.184137291634
|
|
0.304007680785367 0.317234631343896 3.628579722184626E-011
|
|
Step 12 1 -219.184137 -219.184137 -219.184023 6
|
|
-219.184158007074 -7.783963698601590E-008 -219.184158015685
|
|
0.237625606790688 3.950602759830049E-008 3.950602759830049E-008
|
|
-219.184158016323 -2.178913877707576E-009 -219.184158016533
|
|
0.298035033266749 2.865750989234157E-002 1.132144376705415E-009
|
|
-219.184158016649 -6.755883040656251E-010 -219.184158016470
|
|
0.206343933132437 0.301569778600181 3.414205290264920E-010
|
|
-219.184158016719 -2.253198704190023E-010 -219.184158016756
|
|
0.344666373802627 0.333091484341356 1.137242707980453E-010
|
|
-219.184158016758 -7.013861244989141E-011 -219.184158016752
|
|
0.306793398898531 0.317934207359474 3.615683589371075E-011
|
|
Step 13 1 -219.184158 -219.184158 -219.184023 6
|
|
-219.184180429383 -7.771292522097026E-008 -219.184180437981
|
|
0.237632583905504 3.944250238213386E-008 3.944250238213386E-008
|
|
-219.184180438618 -2.170407084078710E-009 -219.184180438831
|
|
0.299499168796533 2.858739830752113E-002 1.127558525843411E-009
|
|
-219.184180438944 -6.610850010624445E-010 -219.184180438771
|
|
0.208654792953796 0.296660129161149 3.345016579134614E-010
|
|
-219.184180439013 -2.248028423820830E-010 -219.184180439049
|
|
0.340992692857003 0.339097054974518 1.134285270825485E-010
|
|
-219.184180439051 -6.994491116274858E-011 -219.184180439046
|
|
0.304199041926699 0.317809742766413 3.604869101447786E-011
|
|
Step 14 1 -219.184180 -219.184180 -219.184023 6
|
|
-219.184204541749 -7.756674841763111E-008 -219.184204550330
|
|
0.237629823225870 3.936777861059189E-008 3.936777861059189E-008
|
|
-219.184204550966 -2.169945473978044E-009 -219.184204551177
|
|
0.298652131894585 2.864061862748116E-002 1.127517533397073E-009
|
|
-219.184204551291 -6.703556213313009E-010 -219.184204551113
|
|
0.206671343435109 0.300477792994266 3.387939799974913E-010
|
|
-219.184204551361 -2.249636378280725E-010 -219.184204551398
|
|
0.342936424276931 0.335000297801831 1.134960841926272E-010
|
|
-219.184204551400 -6.966621654512419E-011 -219.184204551394
|
|
0.305988844893152 0.315520720156779 3.581036621943214E-011
|
|
Step 15 2 -219.184205 -219.184205 -219.184023 6
|
|
-219.184230336528 -7.741228761033585E-008 -219.184230345093
|
|
0.237634536218361 3.928997469961727E-008 3.928997469961727E-008
|
|
-219.184230345727 -2.158802739373077E-009 -219.184230345941
|
|
0.300298672932371 2.854474657312971E-002 1.121522370665253E-009
|
|
-219.184230346052 -6.529955955469964E-010 -219.184230345882
|
|
0.209219902086309 0.294457667578612 3.302408614033263E-010
|
|
-219.184230346121 -2.244616678708611E-010 -219.184230346157
|
|
0.337490067390579 0.342800387401337 1.132066952248113E-010
|
|
-219.184230346159 -6.897457922968187E-011 -219.184230346155
|
|
0.308487988870997 0.311907010710684 3.530996190000639E-011
|
|
Step 16 2 -219.184230 -219.184230 -219.184023 6
|
|
-219.184257805557 -7.724409133640574E-008 -219.184257814101
|
|
0.237616399004159 3.920491852296884E-008 3.920491852296884E-008
|
|
-219.184257814735 -2.163015127638113E-009 -219.184257814946
|
|
0.298812780973066 2.866543899342147E-002 1.123826200162223E-009
|
|
-219.184257815059 -6.656741224320323E-010 -219.184257814883
|
|
0.207013428311812 0.299364331573969 3.364334792168769E-010
|
|
-219.184257815128 -2.238248923312914E-010 -219.184257815165
|
|
0.341322257518113 0.335804345345274 1.129758242406563E-010
|
|
-219.184257815167 -6.912648550962545E-011 -219.184257815162
|
|
0.307436469709642 0.313792132751753 3.545092483786273E-011
|
|
Step 17 2 -219.184258 -219.184258 -219.184023 6
|
|
-219.184249938527 -1.231451513161843E-007 -219.184249951978
|
|
0.235883267182353 6.190405379348792E-008 6.190405379348792E-008
|
|
-219.184249953045 -5.665162660261680E-009 -219.184249953966
|
|
0.359963140285199 4.599460764997349E-002 2.847252666174330E-009
|
|
-219.184249954065 -1.866812399009761E-009 -219.184249953589
|
|
0.265890992932539 0.328951884242336 9.366091294520613E-010
|
|
-219.184249954312 -9.377968687230897E-010 -219.184249954294
|
|
0.256519969904080 0.504500929851678 4.725201767161359E-010
|
|
-219.184249954433 -2.460436236273262E-010 -219.184249954462
|
|
0.332122506504424 0.263306849825245 1.244177992099938E-010
|
|
Step 18 3 -219.184250 -219.184250 -219.183986 6
|
|
-219.184280713400 -1.255221159804403E-007 -219.184280727396
|
|
0.238721205343463 6.308374850741522E-008 6.308374850741522E-008
|
|
-219.184280728390 -5.796711481241626E-009 -219.184280729224
|
|
0.341783237102306 4.620401889445103E-002 2.914722707969409E-009
|
|
-219.184280729382 -1.906079943799556E-009 -219.184280728770
|
|
0.232447456430467 0.328074235477953 9.562454240472927E-010
|
|
-219.184280729604 -7.846181446023149E-010 -219.184280729660
|
|
0.274370415453917 0.412553620930182 3.945025121886283E-010
|
|
-219.184280729713 -1.854039432524972E-010 -219.184280729727
|
|
0.317987367220752 0.236809698933687 9.342202113997233E-011
|
|
Step 19 3 -219.184281 -219.184281 -219.183986 6
|
|
|
|
* Physical Quantities at step: 20
|
|
-219.184313140498 -7.712386912056716E-008 -219.184313149039
|
|
0.237767191043419 3.914505387766009E-008 3.914505387766009E-008
|
|
-219.184313149667 -2.348473363851532E-009 -219.184313149864
|
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0.288457955034679 3.108743577950689E-002 1.216919348507096E-009
|
|
-219.184313150007 -8.346352413336695E-010 -219.184313149819
|
|
0.207271050011908 0.347015559277737 4.222899483180888E-010
|
|
-219.184313150094 -2.517532368028539E-010 -219.184313150138
|
|
0.358507305916857 0.301941555173929 1.275068837294818E-010
|
|
-219.184313150139 -8.552538231256579E-011 -219.184313150124
|
|
0.288238197630852 0.345721665431309 4.408189219691269E-011
|
|
Pressure of Nuclei (GPa) 0.00421 20
|
|
Pressure Total (GPa) 4.31165 20
|
|
NOTE: eigenvalues are not computed without ortho
|
|
|
|
|
|
total energy = -219.18431315015 Hartree a.u.
|
|
kinetic energy = 95.75865 Hartree a.u.
|
|
electrostatic energy = -198.55811 Hartree a.u.
|
|
esr = 0.42587 Hartree a.u.
|
|
eself = 210.64152 Hartree a.u.
|
|
pseudopotential energy = -96.93431 Hartree a.u.
|
|
n-l pseudopotential energy = 37.61205 Hartree a.u.
|
|
exchange-correlation energy = -57.06259 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
|
|
|
|
|
|
System Volume [A.U.^3] : 1526.9015377315
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
10.85239480 0.04446817 -0.00785547
|
|
0.04446817 6.53594615 -1.37893866
|
|
-0.00785548 -1.37894456 -4.45339404
|
|
ATOMIC_POSITIONS
|
|
O 0.31876991224000E+01 0.14833990265620E+02 0.12281852994446E+01
|
|
O 0.78317450126885E+01 0.67886930419578E+01 0.12282102281409E+01
|
|
O 0.20762053442649E+01 0.59956614722630E+01 0.47368258481344E+01
|
|
O 0.67221040691568E+01 0.14042529896511E+02 0.47368804567098E+01
|
|
O 0.39620866257067E+01 0.11268069675069E+02 0.78773301651066E+01
|
|
O 0.86070325927598E+01 0.32211463584554E+01 0.78773492192868E+01
|
|
O 0.39620992309323E+01 0.48210095495582E+01 0.91474470721222E+01
|
|
O 0.86070520544706E+01 0.12866332522620E+02 0.91474516752909E+01
|
|
O 0.31867474734687E+01 0.12550940810975E+01 0.55808254714463E+01
|
|
O 0.78326037435661E+01 0.93004498293855E+01 0.55808489711529E+01
|
|
O 0.20772166438758E+01 0.10091941319570E+02 0.20742630842527E+01
|
|
O 0.67212546156459E+01 0.20466395845360E+01 0.20742490429691E+01
|
|
Si 0.28842899281153E+00 0.80452740131106E+01 0.34046133293460E+01
|
|
Si 0.49333613718583E+01 -0.39902959482576E-04 0.34046319702432E+01
|
|
Si 0.21340063866338E+01 0.12276956075119E+02 -0.42079395107953E-01
|
|
Si 0.67789579429576E+01 0.42316051483218E+01 -0.42090381468321E-01
|
|
Si 0.21339932724536E+01 0.38136143391088E+01 0.68523089202952E+01
|
|
Si 0.67789523510359E+01 0.11858971689217E+02 0.68522849200878E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.12264091275508E-04 0.33104045754172E-04 -0.13285108119847E-04
|
|
O -0.11763548344128E-04 0.33760003685873E-04 -0.12786679737568E-04
|
|
O 0.36273237548256E-04 0.57289316742147E-05 -0.15455541492896E-04
|
|
O 0.36665543100037E-04 0.43108161030907E-05 -0.14360433104075E-04
|
|
O -0.20151512243227E-04 -0.37449298853558E-04 -0.26145232371985E-04
|
|
O -0.20231352949476E-04 -0.37129206023868E-04 -0.25759466502625E-04
|
|
O -0.19888367696281E-04 0.38029643780708E-04 0.24502832536526E-04
|
|
O -0.19831707245327E-04 0.37886934063956E-04 0.24598312488228E-04
|
|
O -0.12730192984291E-04 -0.32415831390906E-04 0.10967373632369E-04
|
|
O -0.13188714505243E-04 -0.31895761847273E-04 0.11441262860899E-04
|
|
O 0.37930443339236E-04 -0.24980441139879E-05 0.13881420791525E-04
|
|
O 0.38273286970255E-04 -0.19294207759101E-05 0.13602298878748E-04
|
|
Si -0.98635660581027E-05 -0.11268055615217E-05 0.10195808007466E-05
|
|
Si -0.10216450067863E-04 -0.80659549376044E-06 0.13962789877042E-05
|
|
Si 0.23689571224233E-05 -0.44212939349976E-05 -0.40610113642779E-05
|
|
Si 0.24017450963976E-05 -0.48389129060034E-05 -0.42829100779878E-05
|
|
Si 0.21071345887336E-05 0.26060778306187E-05 0.57190976327473E-05
|
|
Si 0.22918800531513E-05 0.31573517477462E-05 0.52369412438326E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.37994721671549E-02 0.97280143263873E-02 -0.41998273699090E-02
|
|
O -0.36619888715363E-02 0.99048684274719E-02 -0.40660782301592E-02
|
|
O 0.10712679772729E-01 0.16578292155505E-02 -0.47276155710663E-02
|
|
O 0.10815972173993E-01 0.12715495099765E-02 -0.44303168546502E-02
|
|
O -0.60087739720530E-02 -0.11094672032493E-01 -0.79652975906443E-02
|
|
O -0.60298729543554E-02 -0.11002983010480E-01 -0.78552653718786E-02
|
|
O -0.59233938321142E-02 0.11278059494738E-01 0.70868938559231E-02
|
|
O -0.59072432696464E-02 0.11237472295790E-01 0.71162046570365E-02
|
|
O -0.39307271627817E-02 -0.95179671417806E-02 0.32059285366058E-02
|
|
O -0.40585105572916E-02 -0.93727627546057E-02 0.33369989474956E-02
|
|
O 0.11170676719721E-01 -0.76934644041236E-03 0.39433055203027E-02
|
|
O 0.11267005403383E-01 -0.61303368144859E-03 0.38702275568858E-02
|
|
Si -0.49847018650283E-02 -0.53535489148998E-03 0.15948270244200E-03
|
|
Si -0.51506437935870E-02 -0.38826176202824E-03 0.34486347303745E-03
|
|
Si 0.10955981440688E-02 -0.22159444895613E-02 -0.24278095475364E-02
|
|
Si 0.11142394040853E-02 -0.24101308616868E-02 -0.25363430541009E-02
|
|
Si 0.98730770974311E-03 0.13290427768646E-02 0.25361147127185E-02
|
|
Si 0.10812476700080E-02 0.15971429499758E-02 0.23053032580380E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 5.57E+00 4.3293E-06
|
|
2 3.42E-01 1.5471E-07
|
|
|
|
nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
|
Step 20 3 -219.184313 -219.184313 -219.183986 6
|
|
-219.184347196088 -7.630517725042164E-008 -219.184347204515
|
|
0.237397096911654 3.871730181925239E-008 3.871730181925239E-008
|
|
-219.184347205146 -2.096048851114904E-009 -219.184347205344
|
|
0.296185555776641 2.813309872859116E-002 1.089237674585690E-009
|
|
-219.184347205457 -6.654640731246082E-010 -219.184347205280
|
|
0.204147971968794 0.308842699349009 3.364031036516818E-010
|
|
-219.184347205526 -2.197709815327821E-010 -219.184347205563
|
|
0.349687094113704 0.329989161191770 1.110093779963264E-010
|
|
-219.184347205564 -6.777929268646879E-011 -219.184347205559
|
|
0.315453145100786 0.314611767590588 3.492485663055592E-011
|
|
|
|
writing restart file (with schema): ./sio2_cg-pbe_51.save/
|
|
restart : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.00000 0.00000 (AU)
|
|
ekin : 95.76477 95.76477 (AU)
|
|
epot : -352.56430 -352.56430 (AU)
|
|
total energy : -219.18413 -219.18413 (AU)
|
|
temperature : 1.34730 1.34730 (K )
|
|
enthalpy : 0.00000 0.00000 (AU)
|
|
econs : -219.18402 -219.18402 (AU)
|
|
pressure : 4.36160 4.36160 (Gpa)
|
|
volume : 1526.90154 1526.90154 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 2.13s CPU 2.18s WALL ( 1 calls)
|
|
main_loop : 49.11s CPU 51.22s WALL ( 20 calls)
|
|
cpr_total : 49.12s CPU 51.23s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 49.12s CPU 51.23s WALL ( 20 calls)
|
|
move_electro : 49.09s CPU 51.19s WALL ( 21 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 21.24s CPU 22.19s WALL ( 323 calls)
|
|
vofrho : 4.82s CPU 4.94s WALL ( 323 calls)
|
|
dforce : 1.11s CPU 1.14s WALL ( 3864 calls)
|
|
calphi : 0.04s CPU 0.04s WALL ( 161 calls)
|
|
newd : 18.41s CPU 19.21s WALL ( 161 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
gram : 1.56s CPU 1.66s WALL ( 303 calls)
|
|
|
|
Small boxes:
|
|
rhov : 1.50s CPU 1.56s WALL ( 323 calls)
|
|
fftb : 17.73s CPU 18.04s WALL ( 138320 calls)
|
|
set_cc : 0.27s CPU 0.29s WALL ( 324 calls)
|
|
forcecc : 0.70s CPU 0.71s WALL ( 323 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.02s CPU 0.02s WALL ( 203 calls)
|
|
nlfq : 0.02s CPU 0.02s WALL ( 21 calls)
|
|
nlsm1 : 0.21s CPU 0.22s WALL ( 1025 calls)
|
|
nlsm2 : 0.02s CPU 0.02s WALL ( 21 calls)
|
|
fft : 3.96s CPU 4.28s WALL ( 6461 calls)
|
|
ffts : 0.13s CPU 0.14s WALL ( 646 calls)
|
|
fftw : 1.78s CPU 1.87s WALL ( 15480 calls)
|
|
betagx : 1.19s CPU 1.19s WALL ( 1 calls)
|
|
qradx : 0.66s CPU 0.66s WALL ( 1 calls)
|
|
gram : 1.56s CPU 1.66s WALL ( 303 calls)
|
|
nlinit : 2.12s CPU 2.16s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.06s CPU 0.09s WALL ( 1 calls)
|
|
from_scratch : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
calbec : 0.22s CPU 0.22s WALL ( 1025 calls)
|
|
caldbec_bgrp : 0.06s CPU 0.07s WALL ( 21 calls)
|
|
exch_corr : 3.08s CPU 3.13s WALL ( 323 calls)
|
|
runcg_uspp : 49.09s CPU 51.19s WALL ( 21 calls)
|
|
calcmt : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
pc2 : 0.13s CPU 0.13s WALL ( 420 calls)
|
|
pcdaga2 : 0.24s CPU 0.25s WALL ( 140 calls)
|
|
set_x_minus1 : 0.36s CPU 0.36s WALL ( 42 calls)
|
|
xminus1 : 0.46s CPU 0.48s WALL ( 280 calls)
|
|
emass_p_tpa : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
|
|
|
|
CP : 51.37s CPU 53.53s WALL
|
|
|
|
|
|
This run was terminated on: 16:45:40 14Oct2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|