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|
<?xml version="1.0" encoding="UTF-8"?>
<!--
___________________________
| |
| qball alsos |
| |
| |
| |
| |
| |
| |
| |
| |
| Lawrence Livermore |
| National Laboratory |
| |
| Copyright (c) 2003-2016 |
|_________________________|
-->
<qbox:simulation xmlns:qbox="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
<release> qball alsos </release>
<npes> 4 </npes>
<nthreads> 1 </nthreads>
<user> xavier </user>
<sysname> Linux </sysname>
<nodename> refri </nodename>
<start_time> 2016-11-26T06:40:35Z </start_time>
<!-- [qball] md.sys -->
<!-- [qball][md.sys] set cell 15.30600000 0.00000000 0.00000000 0.00000000 15.30600000 0.00000000 0.00000000 0.00000000 15.30600000 -->
<unitcell>
<unit_cell
a="15.30600000 0.00000000 0.00000000 "
b="0.00000000 15.30600000 0.00000000 "
c="0.00000000 0.00000000 15.30600000 " />
</unitcell>
<!-- [qball][md.sys] species aluminum Al.xml -->
<!-- SpeciesCmd: defining species aluminum as Al.xml -->
<!-- SpeciesReader opening file Al.xml size: 76072 -->
<!-- SpeciesReader::readSpecies: potential type: norm-conserving -->
<!-- SpeciesReader::readSpecies: read description
PSGen-1.6.1 pseudopotential: HSCV Al xc=LDA
Generated by PSGen-1.6.1 on 2009-10-11T04:37:45Z
psgen arguments:
-element Al -xc LDA -smooth_v -bound l=0:rc=1.3 -bound l=1:rc=1.6
-scat l=2:rc=1.6
-->
<!-- SpeciesReader::readSpecies: read symbol Al -->
<!-- SpeciesReader::readSpecies: read atomic_number 13 -->
<!-- SpeciesReader::readSpecies: read mass 26.98150000 -->
<!-- SpeciesReader::readSpecies: read valence_charge 3 -->
<!-- SpeciesReader::readSpecies: read lmax 2 -->
<!-- SpeciesReader::readSpecies: read llocal 2 -->
<!-- SpeciesReader::readSpecies: read nquad 0 -->
<!-- SpeciesReader::readSpecies: read rquad 0.00000000 -->
<!-- SpeciesReader::readSpecies: read mesh_spacing 0.01000000 -->
<!-- SpeciesReader::readSpecies: read radial_potential l=0 size=1087 -->
<!-- SpeciesReader::readSpecies: read radial_function l=0 size=1087 -->
<!-- SpeciesReader::readSpecies: read radial_potential l=1 size=1087 -->
<!-- SpeciesReader::readSpecies: read radial_function l=1 size=1087 -->
<!-- SpeciesReader::readSpecies: read radial_potential l=2 size=1087 -->
<!-- Species aluminum: extending grid to rmax = 40.00000000 to increase vnlg resolution (4096 pts) -->
SPECIES.ndft = 4096, np = 1087, rmax = 40.96000000, gmax = 314.08256632, hubbard_l = -1
<!-- Kleinman-Bylander normalization term wsg[0] = 5.29180491 -->
<!-- Kleinman-Bylander normalization term wsg[1] = 15.25266347 -->
species aluminum:
name_ = aluminum
description_ =
PSGen-1.6.1 pseudopotential: HSCV Al xc=LDA
Generated by PSGen-1.6.1 on 2009-10-11T04:37:45Z
psgen arguments:
-element Al -xc LDA -smooth_v -bound l=0:rc=1.3 -bound l=1:rc=1.6
-scat l=2:rc=1.6
uri_ = Al.xml
symbol_ = Al
atomic_number_ = 13
Kleinman-Bylander potential
valence charge = 3 / ionic mass_ = 26.98150000 (amu)
lmax_ = 2
llocal_ = 2
rcps_ = 1.50000000
<!-- [qball][md.sys] atom Al1 aluminum 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al2 aluminum 3.82650000 3.82650000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al3 aluminum 3.82650000 0.00000000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al4 aluminum 0.00000000 3.82650000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al5 aluminum -7.65300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al6 aluminum -3.82650000 3.82650000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al7 aluminum -3.82650000 0.00000000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al8 aluminum -7.65300000 3.82650000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al9 aluminum 0.00000000 -7.65300000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al10 aluminum 3.82650000 -3.82650000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al11 aluminum 3.82650000 -7.65300000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al12 aluminum 0.00000000 -3.82650000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al13 aluminum 0.00000000 0.00000000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al14 aluminum 3.82650000 3.82650000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al15 aluminum 3.82650000 0.00000000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al16 aluminum 0.00000000 3.82650000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al17 aluminum 0.00000000 -7.65300000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al18 aluminum 3.82650000 -3.82650000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al19 aluminum 3.82650000 -7.65300000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al20 aluminum 0.00000000 -3.82650000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al21 aluminum -7.65300000 0.00000000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al22 aluminum -3.82650000 3.82650000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al23 aluminum -3.82650000 0.00000000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al24 aluminum -7.65300000 3.82650000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al25 aluminum -7.65300000 -7.65300000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al26 aluminum -3.82650000 -3.82650000 0.00000000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al27 aluminum -3.82650000 -7.65300000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al28 aluminum -7.65300000 -3.82650000 3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al29 aluminum -7.65300000 -7.65300000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al30 aluminum -3.82650000 -3.82650000 -7.65300000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al31 aluminum -3.82650000 -7.65300000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] atom Al32 aluminum -7.65300000 -3.82650000 -3.82650000 0.00000000 0.00000000 0.00000000 -->
<!-- [qball][md.sys] -->
<!-- end of command stream -->
<!-- [qball] -->
<!-- [qball] set ecut 30 -->
<!-- [qball] set ecutprec 4.0 -->
<!-- [qball] set threshold_scf 1.E-6 5 -->
<!-- [qball] -->
<!-- [qball] set wf_dyn PSDA -->
<!-- [qball] set nempty 12 -->
<!-- [qball] set smearing fermi -->
<!-- [qball] set smearing_width 0.006333621 -->
<!-- [qball] set charge_mix_coeff 0.6 -->
<!-- [qball] -->
<!-- [qball] set wf_extrapolation NTC -->
<!-- [qball] -->
<!-- [qball] set atoms_dyn MD -->
<!-- [qball] set dt 41.341373 -->
<!-- [qball] -->
<!-- [qball] randomize_v 1000 -->
<WARNING> no such command or file name: randomize_v </WARNING>
<!-- [qball] reset_vcm -->
<!-- [qball] -->
<!-- [qball] load -states restart/md -->
<!-- Creating SlaterDet context 4x1 from spincontext, ispin = 0 -->
SlaterDet.resize: new c dimensions = 5020x60 (1255x60 blocks, local data size on pe 0 = 1255x60) -->
<!-- Updated occupation of wf -->
<!-- LoadCmd: setting MD iteration count to 1. -->
ChargeDensity: vbasis = 56 56 56, resize to 60 60 60
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
<!-- LoadCmd: loading mixed charge density from file. -->
<!-- load timing : 0.1437 0.1459 -->
<!-- [qball] -->
<!-- [qball] run 20 200 5 -->
SlaterDet.resize: new c dimensions = 5020x60 (1255x60 blocks, local data size on pe 0 = 1255x60) -->
ChargeDensity: vbasis = 56 56 56, resize to 60 60 60
<!-- EnergyFunctional: charge density basis: 39799 plane waves, ngloc = 9942 -->
<!-- EnergyFunctional: np0v,np1v,np2v: 60 60 60 -->
<!-- EnergyFunctional: vft->np012(): 216000 -->
<!-- AtomSet.set_rcps: Ewald width for species aluminum is too small for reciprocal sum convergence, increasing rcps from 1.5000 to 1.0500 -->
<!-- Species aluminum: extending grid to rmax = 40.0000 to increase vnlg resolution (4096 pts) -->
SPECIES.ndft = 4096, np = 1087, rmax = 40.9600, gmax = 314.0826, hubbard_l = -1
<!-- Kleinman-Bylander normalization term wsg[0] = 5.2918 -->
<!-- Kleinman-Bylander normalization term wsg[1] = 15.2527 -->
<!-- AtomSet.set_rcps: Ewald width for species aluminum = 1.0500 -->
<!-- EnergyFunctional: number of images in real-space ewald sum = 0 for rckj = 1.4849 -->
<run niter_ionic="20" niter_scf="200" niter_nonscf="5">
<wavefunction ecut="15.0000" nspin="1" nel="96" nempty="12">
<cell a0="15.306000 0.000000 0.000000"
a1="0.000000 15.306000 0.000000"
a2="0.000000 0.000000 15.306000"/>
<reciprocal_lattice b0="0.410505 0.000000 0.000000"
b1="0.000000 0.410505 0.000000"
b2="0.000000 0.000000 0.410505"/>
<refcell a0="0.000000 0.000000 0.000000"
a1="0.000000 0.000000 0.000000"
a2="0.000000 0.000000 0.000000"/>
<slater_determinant kpoint="0.000000 0.000000 0.000000" weight="1.000000" size="60">
<!-- sdcontext: 4x1 -->
<grid nx="28" ny="28" nz="28"/>
<!-- basis size: 4970 -->
<!-- c dimensions: 5020x60 (1255x60 blocks) -->
<density_matrix form="diagonal" size="60">
</density_matrix>
</slater_determinant>
</wavefunction>
<!-- BOSampleStepper: fractional occupation detected. -->
SlaterDet.resize: new c dimensions = 5020x60 (1255x60 blocks, local data size on pe 0 = 1255x60) -->
<!-- Wavefunction::update_occ: sum = 96.000000 -->
<!-- Wavefunction::update_occ: using Fermi smearing, mu = 5.2701 eV, ispin = 0 -->
SlaterDet.resize: new c dimensions = 5020x60 (1255x60 blocks, local data size on pe 0 = 1255x60) -->
SlaterDet.resize: new c dimensions = 5020x60 (1255x60 blocks, local data size on pe 0 = 1255x60) -->
SlaterDet.resize: new c dimensions = 5020x60 (1255x60 blocks, local data size on pe 0 = 1255x60) -->
<iteration count="1">
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
<ekin> 27.68898842 </ekin>
<eps> -5.91921370 </eps>
<enl> 11.87213023 </enl>
<ecoul> -74.73821340 </ecoul>
<exc> -25.63679332 </exc>
<esr> 0.00008151 </esr>
<eself> 109.42416834 </eself>
<ets> -0.02644462 </ets>
<etotal> -66.75954638 </etotal>
<atomset>
<unit_cell
a=" 15.30600000 0.00000000 0.00000000"
b=" 0.00000000 15.30600000 0.00000000"
c=" 0.00000000 0.00000000 15.30600000" />
<atom name="Al1" species="aluminum">
<position> 0.00000000 0.00000000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000092 0.00000198 -0.00000107 </force>
</atom>
<atom name="Al2" species="aluminum">
<position> 3.82650000 3.82650000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000026 -0.00000085 0.00000007 </force>
</atom>
<atom name="Al3" species="aluminum">
<position> 3.82650000 0.00000000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000003 -0.00000241 -0.00000050 </force>
</atom>
<atom name="Al4" species="aluminum">
<position> 0.00000000 3.82650000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000422 0.00000064 0.00000011 </force>
</atom>
<atom name="Al5" species="aluminum">
<position> -7.65300000 0.00000000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000028 0.00000132 -0.00000007 </force>
</atom>
<atom name="Al6" species="aluminum">
<position> -3.82650000 3.82650000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000026 -0.00000043 0.00000042 </force>
</atom>
<atom name="Al7" species="aluminum">
<position> -3.82650000 0.00000000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000007 0.00000223 0.00000071 </force>
</atom>
<atom name="Al8" species="aluminum">
<position> -7.65300000 3.82650000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000420 0.00000104 -0.00000012 </force>
</atom>
<atom name="Al9" species="aluminum">
<position> 0.00000000 -7.65300000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000042 0.00000180 0.00000103 </force>
</atom>
<atom name="Al10" species="aluminum">
<position> 3.82650000 -3.82650000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000020 -0.00000060 -0.00000004 </force>
</atom>
<atom name="Al11" species="aluminum">
<position> 3.82650000 -7.65300000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000013 0.00000233 -0.00000075 </force>
</atom>
<atom name="Al12" species="aluminum">
<position> 0.00000000 -3.82650000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000162 -0.00000010 -0.00000045 </force>
</atom>
<atom name="Al13" species="aluminum">
<position> 0.00000000 0.00000000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000067 -0.00000127 0.00000034 </force>
</atom>
<atom name="Al14" species="aluminum">
<position> 3.82650000 3.82650000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000030 0.00000060 -0.00000010 </force>
</atom>
<atom name="Al15" species="aluminum">
<position> 3.82650000 0.00000000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000026 -0.00000242 0.00000019 </force>
</atom>
<atom name="Al16" species="aluminum">
<position> 0.00000000 3.82650000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000180 -0.00000060 -0.00000033 </force>
</atom>
<atom name="Al17" species="aluminum">
<position> 0.00000000 -7.65300000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000135 -0.00000147 -0.00000054 </force>
</atom>
<atom name="Al18" species="aluminum">
<position> 3.82650000 -3.82650000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000020 0.00000118 0.00000081 </force>
</atom>
<atom name="Al19" species="aluminum">
<position> 3.82650000 -7.65300000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000030 0.00000289 -0.00000019 </force>
</atom>
<atom name="Al20" species="aluminum">
<position> 0.00000000 -3.82650000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000387 0.00000008 -0.00000021 </force>
</atom>
<atom name="Al21" species="aluminum">
<position> -7.65300000 0.00000000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000054 -0.00000264 -0.00000025 </force>
</atom>
<atom name="Al22" species="aluminum">
<position> -3.82650000 3.82650000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000039 0.00000123 -0.00000093 </force>
</atom>
<atom name="Al23" species="aluminum">
<position> -3.82650000 0.00000000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000021 0.00000206 0.00000002 </force>
</atom>
<atom name="Al24" species="aluminum">
<position> -7.65300000 3.82650000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000131 -0.00000054 0.00000079 </force>
</atom>
<atom name="Al25" species="aluminum">
<position> -7.65300000 -7.65300000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000043 0.00000109 0.00000036 </force>
</atom>
<atom name="Al26" species="aluminum">
<position> -3.82650000 -3.82650000 0.00000000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000036 -0.00000068 0.00000013 </force>
</atom>
<atom name="Al27" species="aluminum">
<position> -3.82650000 -7.65300000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000009 -0.00000298 0.00000033 </force>
</atom>
<atom name="Al28" species="aluminum">
<position> -7.65300000 -3.82650000 3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000169 -0.00000007 0.00000048 </force>
</atom>
<atom name="Al29" species="aluminum">
<position> -7.65300000 -7.65300000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000022 -0.00000153 0.00000049 </force>
</atom>
<atom name="Al30" species="aluminum">
<position> -3.82650000 -3.82650000 -7.65300000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000019 0.00000063 0.00000014 </force>
</atom>
<atom name="Al31" species="aluminum">
<position> -3.82650000 -7.65300000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> 0.00000015 -0.00000228 -0.00000033 </force>
</atom>
<atom name="Al32" species="aluminum">
<position> -7.65300000 -3.82650000 -3.82650000 </position>
<velocity> 0.00000000 0.00000000 0.00000000 </velocity>
<force> -0.00000438 0.00000059 -0.00000050 </force>
</atom>
</atomset>
<econst> -66.75954638 </econst>
<ekin_ion> 0.00000000 </ekin_ion>
<temp_ion> 0.00000000 </temp_ion>
<!-- EnergyFunctional: number of images in real-space ewald sum = 0 for rckj = 1.48492424 -->
Extrapolating wavefunction using NTC algorithm.
<!-- BOSampleStepper: start scf iteration -->
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
<eigenvalue_sum> 4.10150168 </eigenvalue_sum>
<etotal_int scf_iter="0"> -66.75954638 </etotal_int>
<eharris> -66.75954638 </eharris>
<eigenvalue_sum> 4.10148751 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 5.70200055 ( using 2.00000000 ) -->
<etotal_int scf_iter="0"> -66.75954714 </etotal_int>
<eigenvalue_sum> 4.10144502 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 1.61523684 ( using 1.61523684 ) -->
<etotal_int scf_iter="0"> -66.75954876 </etotal_int>
<eigenvalue_sum> 4.10136224 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 0.35699216 ( using 0.35699216 ) -->
<etotal_int scf_iter="0"> -66.75955070 </etotal_int>
<eigenvalue_sum> 4.10131852 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 5.17847633 ( using 2.00000000 ) -->
<etotal_int scf_iter="0"> -66.75955072 </etotal_int>
<eigenvalues spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
-6.01941 -3.77018 -3.77016 -3.77015 -3.77014 -3.77014 -3.77011 -1.56567
-1.56567 -1.56567 -1.56565 -1.56564 -1.56563 -1.56563 -1.56563 -1.56563
-1.56562 -1.56561 -1.56561 0.55800 0.55800 0.55800 0.55801 0.64516
0.64517 0.64517 0.64518 2.19316 2.19316 2.19316 3.41195 3.41196
3.41197 4.23705 4.23706 4.23708 4.23708 4.23708 4.23709 4.23709
4.23710 4.23710 4.23710 4.23710 4.23711 5.27016 5.27018 5.27018
5.27018 5.27018 5.27020 5.95408 5.95409 5.95411 5.96335 5.97193
6.25325 6.29425 6.29425 6.29426
</eigenvalues>
<!-- Wavefunction::update_occ: sum = 96.00000 -->
<!-- Wavefunction::update_occ: using Fermi smearing, mu = 5.2701 eV, ispin = 0 -->
<occupation spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.9996 0.9995 0.9995 0.9995 0.9994
0.9993 0.0007 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000
</occupation>
<!-- Wavefunction entropy: 8.35076163 -->
<!-- Entropy contribution to free energy: -0.10578112 -->
<!-- BOSampleStepper: end scf iteration -->
<!-- BOSampleStepper: start scf iteration -->
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
<eigenvalue_sum> 4.10121661 </eigenvalue_sum>
<etotal_int scf_iter="1"> -66.75954511 </etotal_int>
<eharris> -66.75954647 </eharris>
<eigenvalue_sum> 4.10120243 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 6.69459583 ( using 2.00000000 ) -->
<etotal_int scf_iter="1"> -66.75954471 </etotal_int>
<eigenvalue_sum> 4.10115985 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 2.00766753 ( using 2.00000000 ) -->
<etotal_int scf_iter="1"> -66.75954378 </etotal_int>
<eigenvalue_sum> 4.10106040 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 0.31723118 ( using 0.31723118 ) -->
<etotal_int scf_iter="1"> -66.75954216 </etotal_int>
<eigenvalue_sum> 4.10101456 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 5.39166432 ( using 2.00000000 ) -->
<etotal_int scf_iter="1"> -66.75954191 </etotal_int>
<eigenvalues spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
-6.01941 -3.77020 -3.77014 -3.77014 -3.77014 -3.77013 -3.77012 -1.56569
-1.56568 -1.56567 -1.56565 -1.56563 -1.56563 -1.56562 -1.56562 -1.56562
-1.56562 -1.56561 -1.56561 0.55799 0.55800 0.55800 0.55801 0.64516
0.64516 0.64516 0.64520 2.19316 2.19316 2.19316 3.41195 3.41196
3.41197 4.23705 4.23706 4.23707 4.23708 4.23708 4.23709 4.23709
4.23710 4.23711 4.23711 4.23711 4.23711 5.27016 5.27018 5.27018
5.27018 5.27019 5.27019 5.95409 5.95409 5.95411 5.96220 5.96971
6.24822 6.29424 6.29425 6.29426
</eigenvalues>
<!-- Wavefunction::update_occ: sum = 96.00000 -->
<!-- Wavefunction::update_occ: using Fermi smearing, mu = 5.2701 eV, ispin = 0 -->
<occupation spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.9996 0.9995 0.9995 0.9995 0.9994
0.9994 0.0007 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000
</occupation>
<!-- Wavefunction entropy: 8.35096795 -->
<!-- Entropy contribution to free energy: -0.10578373 -->
<!-- BOSampleStepper: end scf iteration -->
<!-- BOSampleStepper: start scf iteration -->
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
AndersonMixer: theta = 0.39164250
<eigenvalue_sum> 4.10090858 </eigenvalue_sum>
<etotal_int scf_iter="2"> -66.75953866 </etotal_int>
<eharris> -66.75954655 </eharris>
<eigenvalue_sum> 4.10089424 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 8.26400053 ( using 2.00000000 ) -->
<etotal_int scf_iter="2"> -66.75953884 </etotal_int>
<eigenvalue_sum> 4.10085119 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 2.72962226 ( using 2.00000000 ) -->
<etotal_int scf_iter="2"> -66.75953921 </etotal_int>
<eigenvalue_sum> 4.10075049 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 0.80153834 ( using 0.80153834 ) -->
<etotal_int scf_iter="2"> -66.75953970 </etotal_int>
<eigenvalue_sum> 4.10065506 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 1.50926656 ( using 1.50926656 ) -->
<etotal_int scf_iter="2"> -66.75953975 </etotal_int>
<eigenvalues spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
-6.01941 -3.77018 -3.77016 -3.77014 -3.77014 -3.77014 -3.77012 -1.56568
-1.56566 -1.56566 -1.56565 -1.56565 -1.56563 -1.56563 -1.56563 -1.56562
-1.56562 -1.56562 -1.56561 0.55799 0.55800 0.55800 0.55801 0.64516
0.64516 0.64516 0.64519 2.19316 2.19316 2.19316 3.41195 3.41196
3.41197 4.23706 4.23707 4.23707 4.23708 4.23709 4.23709 4.23709
4.23710 4.23710 4.23710 4.23711 4.23711 5.27017 5.27018 5.27018
5.27018 5.27018 5.27019 5.95408 5.95409 5.95411 5.96086 5.96720
6.24086 6.29425 6.29425 6.29425
</eigenvalues>
<!-- Wavefunction::update_occ: sum = 96.00000 -->
<!-- Wavefunction::update_occ: using Fermi smearing, mu = 5.2701 eV, ispin = 0 -->
<occupation spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.9995 0.9995 0.9995 0.9994 0.9994
0.9994 0.0007 0.0007 0.0007 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000
</occupation>
<!-- Wavefunction entropy: 8.35121662 -->
<!-- Entropy contribution to free energy: -0.10578688 -->
<!-- BOSampleStepper: end scf iteration -->
<!-- BOSampleStepper: start scf iteration -->
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
AndersonMixer: theta = 0.49266292 0.22500301
<eigenvalue_sum> 4.10049589 </eigenvalue_sum>
<etotal_int scf_iter="3"> -66.75953421 </etotal_int>
<eharris> -66.75954664 </eharris>
<eigenvalue_sum> 4.10048119 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 6.65291036 ( using 2.00000000 ) -->
<etotal_int scf_iter="3"> -66.75953394 </etotal_int>
<eigenvalue_sum> 4.10043699 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 1.94870971 ( using 1.94870971 ) -->
<etotal_int scf_iter="3"> -66.75953329 </etotal_int>
<eigenvalue_sum> 4.10033577 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 0.30628959 ( using 0.30628959 ) -->
<etotal_int scf_iter="3"> -66.75953216 </etotal_int>
<eigenvalue_sum> 4.10028973 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 6.70052592 ( using 2.00000000 ) -->
<etotal_int scf_iter="3"> -66.75953196 </etotal_int>
<eigenvalues spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
-6.01941 -3.77018 -3.77015 -3.77014 -3.77014 -3.77014 -3.77012 -1.56568
-1.56567 -1.56566 -1.56565 -1.56565 -1.56563 -1.56562 -1.56562 -1.56562
-1.56562 -1.56562 -1.56561 0.55799 0.55800 0.55800 0.55801 0.64516
0.64516 0.64516 0.64519 2.19316 2.19316 2.19316 3.41195 3.41196
3.41197 4.23706 4.23707 4.23708 4.23708 4.23708 4.23709 4.23709
4.23710 4.23710 4.23710 4.23711 4.23711 5.27017 5.27018 5.27018
5.27018 5.27018 5.27019 5.95408 5.95409 5.95410 5.96002 5.96560
6.23476 6.29425 6.29425 6.29426
</eigenvalues>
<!-- Wavefunction::update_occ: sum = 96.00000 -->
<!-- Wavefunction::update_occ: using Fermi smearing, mu = 5.2701 eV, ispin = 0 -->
<occupation spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.9995 0.9995 0.9995 0.9994 0.9994
0.9994 0.0007 0.0007 0.0007 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000
</occupation>
<!-- Wavefunction entropy: 8.35138168 -->
<!-- Entropy contribution to free energy: -0.10578897 -->
<!-- BOSampleStepper: end scf iteration -->
<!-- BOSampleStepper: start scf iteration -->
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
AndersonMixer: theta = -0.61089823 0.34695262 0.57008570
<eigenvalue_sum> 4.10018240 </eigenvalue_sum>
<etotal_int scf_iter="4"> -66.75952718 </etotal_int>
<eharris> -66.75954671 </eharris>
<eigenvalue_sum> 4.10016729 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 8.02944050 ( using 2.00000000 ) -->
<etotal_int scf_iter="4"> -66.75952727 </etotal_int>
<eigenvalue_sum> 4.10012185 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 2.64681535 ( using 2.00000000 ) -->
<etotal_int scf_iter="4"> -66.75952745 </etotal_int>
<eigenvalue_sum> 4.10001534 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 0.78177714 ( using 0.78177714 ) -->
<etotal_int scf_iter="4"> -66.75952766 </etotal_int>
<eigenvalue_sum> 4.09991622 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 1.76833136 ( using 1.76833136 ) -->
<etotal_int scf_iter="4"> -66.75952763 </etotal_int>
<eigenvalues spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
-6.01941 -3.77017 -3.77016 -3.77014 -3.77014 -3.77014 -3.77012 -1.56567
-1.56566 -1.56565 -1.56565 -1.56565 -1.56563 -1.56563 -1.56563 -1.56562
-1.56562 -1.56562 -1.56561 0.55799 0.55800 0.55800 0.55801 0.64516
0.64516 0.64517 0.64519 2.19316 2.19316 2.19316 3.41195 3.41196
3.41197 4.23706 4.23707 4.23707 4.23708 4.23709 4.23709 4.23709
4.23710 4.23710 4.23710 4.23711 4.23711 5.27017 5.27018 5.27018
5.27018 5.27018 5.27019 5.95408 5.95409 5.95410 5.95899 5.96364
6.22528 6.29425 6.29425 6.29425
</eigenvalues>
<!-- Wavefunction::update_occ: sum = 96.00000 -->
<!-- Wavefunction::update_occ: using Fermi smearing, mu = 5.2701 eV, ispin = 0 -->
<occupation spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.9995 0.9995 0.9994 0.9994 0.9994
0.9994 0.0007 0.0007 0.0007 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000
</occupation>
<!-- Wavefunction entropy: 8.35159730 -->
<!-- Entropy contribution to free energy: -0.10579170 -->
<!-- BOSampleStepper: end scf iteration -->
<!-- BOSampleStepper: start scf iteration -->
<!-- total_electronic_charge: 95.99999999, spin = 0 -->
AndersonMixer: theta = 0.31564175 0.69739118 0.16503012
<eigenvalue_sum> 4.09972400 </eigenvalue_sum>
<etotal_int scf_iter="5"> -66.75952475 </etotal_int>
<eharris> -66.75954679 </eharris>
<eigenvalue_sum> 4.09970819 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 5.90720698 ( using 2.00000000 ) -->
<etotal_int scf_iter="5"> -66.75952460 </etotal_int>
<eigenvalue_sum> 4.09966063 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 1.58220995 ( using 1.58220995 ) -->
<etotal_int scf_iter="5"> -66.75952422 </etotal_int>
<eigenvalue_sum> 4.09956910 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 0.26624188 ( using 0.26624188 ) -->
<etotal_int scf_iter="5"> -66.75952363 </etotal_int>
<eigenvalue_sum> 4.09952854 </eigenvalue_sum>
<!-- Anderson extrapolation: theta = 6.82547046 ( using 2.00000000 ) -->
<etotal_int scf_iter="5"> -66.75952350 </etotal_int>
<eigenvalues spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
-6.01941 -3.77018 -3.77015 -3.77014 -3.77014 -3.77014 -3.77012 -1.56568
-1.56567 -1.56566 -1.56565 -1.56564 -1.56563 -1.56563 -1.56562 -1.56562
-1.56562 -1.56562 -1.56561 0.55799 0.55800 0.55800 0.55801 0.64516
0.64516 0.64516 0.64519 2.19316 2.19316 2.19316 3.41195 3.41196
3.41197 4.23705 4.23706 4.23708 4.23708 4.23708 4.23709 4.23709
4.23710 4.23710 4.23710 4.23711 4.23711 5.27017 5.27018 5.27018
5.27018 5.27018 5.27019 5.95408 5.95409 5.95410 5.95847 5.96261
6.21886 6.29425 6.29425 6.29426
</eigenvalues>
<!-- Wavefunction::update_occ: sum = 96.00000 -->
<!-- Wavefunction::update_occ: using Fermi smearing, mu = 5.2701 eV, ispin = 0 -->
<occupation spin="0" kpoint="0.00000000 0.00000000 0.00000000" n="60">
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.9995 0.9994 0.9994 0.9994 0.9994
0.9994 0.0007 0.0007 0.0007 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000
</occupation>
<!-- Wavefunction entropy: 8.35171796 -->
<!-- Entropy contribution to free energy: -0.10579323 -->
<!-- BOSampleStepper: end scf iteration -->
<!-- BOSampleStepper: scf convergence at itscf = 6, Harris-Foulkes energy varied by less than 1.00e-06 a.u. over 5 scf steps. -->
<timing where="run" name=" iteration" min="4.585e+00" max="4.585e+00" count="1 "/>
</iteration>
<!-- memory nlp.twnl : 0.152 MB (0.038 MB local) -->
<!-- memory sd.psi : 4.550 MB (1.133 MB local) -->
<!-- memory sd.hpsi : 4.550 MB (1.133 MB local) -->
<!-- memory cd.rhor : 1.648 MB (0.412 MB local) -->
<!-- memory cd.rhog : 0.607 MB (0.152 MB local) -->
<!-- memory total : 11.507 MB (2.866 MB local) -->
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
<!-- total_electronic_charge: 96.00000000, spin = 0 -->
</run>
<!-- [qball] -->
<!-- end of command stream -->
<real_time> 104.00126290 </real_time>
<end_time> 2016-11-26T06:42:19Z </end_time>
</qbox:simulation>
|
