Commit 7999797e by Francois Gygi

removed test output

git-svn-id: http://qboxcode.org/svn/qb/trunk@1178 cba15fb0-1239-40c8-b417-11db7ca47a34
parent f632e1f0
<?xml version="1.0" encoding="UTF-8"?>
<fpmd:simulation xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
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<release> wrk pavane </release>
<svn_version> 1174 </svn_version>
<user> fgygi </user>
<sysname> Linux </sysname>
<nodename> pavane.ucdavis.edu </nodename>
<start_time> 2012-04-25T17:38:09Z </start_time>
<mpi_processes count="4">
<process id="0"> pavane.ucdavis.edu </process>
<process id="1"> pavane.ucdavis.edu </process>
<process id="2"> pavane.ucdavis.edu </process>
<process id="3"> pavane.ucdavis.edu </process>
</mpi_processes>
[qbox] <cmd># Si4 MLWF</cmd>
[qbox] <cmd>load ../si4gs/test.xml</cmd>
LoadCmd: loading from ../si4gs/test.xml
SampleReader: reading from file ../si4gs/test.xml size: 239854
XMLGFPreprocessor: read time: 0.0001121
XMLGFPreprocessor: local read rate: 510.3 MB/s aggregate read rate: 2041 MB/s
XMLGFPreprocessor: tag fixing time: 0.0003521
XMLGFPreprocessor: segment definition time: 0.004858
XMLGFPreprocessor: boundary adjustment time: 0.001927
XMLGFPreprocessor: transcoding time: 0.0001631
XMLGFPreprocessor: data redistribution time: 0.001187
XMLGFPreprocessor: XML compacting time: 0.0007529
XMLGFPreprocessor: total time: 0.009787
xmlcontent.size(): 2406
Starting XML parsing
SpeciesHandler: found href in species definition
name=silicon href=Si_VBC_LDA-1.0.xml
species silicon:
<species name="silicon" href="Si_VBC_LDA-1.0.xml">
<description>
Translated from UPF format by upf2qso
Generated using unknown code
Author: Von Barth-Car ( 1984)
Info: automatically converted from PWSCF format
0 The Pseudo was generated with a Non-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
SLA PZ NOGX NOGC
</description>
<symbol>Si</symbol>
<atomic_number>14</atomic_number>
<mass>28.09</mass>
<norm_conserving_pseudopotential>
<valence_charge>4</valence_charge>
<lmax>2</lmax>
<llocal>2</llocal>
<nquad>0</nquad>
<rquad>0</rquad>
<mesh_spacing>0.01</mesh_spacing>
</norm_conserving_pseudopotential>
</species>
Kleinman-Bylander potential
rcps_ = 1.500000
WavefunctionHandler::startElement: wavefunction nspin=1 nel=16 nempty=0
kpoint=0.000000 0.000000 0.000000 weight=1.000000 size=8
XML parsing done
wavefunction was read
SampleReader::readSample: grid nx,ny,nz=14 14 14
SampleReader: read time: 0.058581 s
[qbox] <cmd>compute_mlwf</cmd>
<mlwf_set size="8">
<mlwf center=" -1.642349 -1.956538 0.000125 " spread=" 2.272888 "/>
<mlwf center=" -1.642344 1.956555 0.000119 " spread=" 2.272892 "/>
<mlwf center=" -4.661109 -0.000001 -0.000015 " spread=" 2.248696 "/>
<mlwf center=" 0.000132 -0.000006 0.000225 " spread=" 2.752357 "/>
<mlwf center=" 4.661105 0.000001 -0.000017 " spread=" 2.248691 "/>
<mlwf center=" 1.642252 -1.956737 0.000173 " spread=" 2.272917 "/>
<mlwf center=" 1.642258 1.956729 0.000158 " spread=" 2.272918 "/>
<mlwf center=" 0.000003 0.000000 -0.001036 " spread=" 3.100348 "/>
</mlwf_set>
<electronic_dipole> 0.000104 -0.000005 0.000535 </electronic_dipole>
<ionic_dipole> 0.000000 0.000000 0.000000 </ionic_dipole>
<total_dipole> 0.000104 -0.000005 0.000535 </total_dipole>
<total_dipole_length> 0.000545 </total_dipole_length>
[qbox] End of command stream
<real_time> 0.808292 </real_time>
<end_time> 2012-04-25T17:38:09Z </end_time>
</fpmd:simulation>
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