<?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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                   I qbox 1.63.5              I
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                   I http://qboxcode.org      I
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<release> 1.63.5 nersc </release>
<sysname> Linux </sysname>
<nodename> nid00443 </nodename>
<start_time> 2017-06-25T00:59:49Z </start_time>
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</mpi_processes>
<omp_max_threads> 4 </omp_max_threads>
[qbox] <cmd>set nrowmax 128</cmd>
[qbox] <cmd>sic512.sys</cmd>
[qbox][sic512.sys] <cmd># 3C-SiC</cmd>
[qbox][sic512.sys] <cmd>set cell  32.9538 0 0 0 32.9538 0 0 0 32.9538</cmd>
<unit_cell 
    a="32.95380000  0.00000000   0.00000000  "
    b="0.00000000   32.95380000  0.00000000  "
    c="0.00000000   0.00000000   32.95380000 " />
[qbox][sic512.sys] <cmd>species silicon Si_HSCV_LDA-1.0.xml</cmd>
  SpeciesCmd: defining species silicon as Si_HSCV_LDA-1.0.xml

 species silicon:
<species name="silicon">
 <description>
 PSGen-1.6.1 pseudopotential: HSCV Si xc=LDA
 Generated by PSGen-1.6.1 on 2009-10-11T04:37:49Z
 psgen arguments:
 -element Si -xc LDA -smooth_v -bound l=0:rc=1.1 -bound l=1:rc=1.3
 -scat l=2:rc=1.3
 </description>
 <symbol>Si</symbol>
 <atomic_number>14</atomic_number>
 <mass>28.08550000</mass>
 <norm_conserving_pseudopotential>
 <valence_charge>4</valence_charge>
 <lmax>2</lmax>
 <llocal>2</llocal>
 <nquad>0</nquad>
 <rquad>0.00000000</rquad>
 <mesh_spacing>0.01000000</mesh_spacing>
 </norm_conserving_pseudopotential>
</species>
 Kleinman-Bylander potential
 rcps_ =   1.50000000
[qbox][sic512.sys] <cmd>species  carbon   C_HSCV_LDA-1.0.xml</cmd>
  SpeciesCmd: defining species carbon as C_HSCV_LDA-1.0.xml

 species carbon:
<species name="carbon">
 <description>
 PSGen-1.6.1 pseudopotential: HSCV C xc=LDA
 Generated by PSGen-1.6.1 on 2009-10-11T04:37:21Z
 psgen arguments:
 -element C -xc LDA -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8
 </description>
 <symbol>C</symbol>
 <atomic_number>6</atomic_number>
 <mass>12.01070000</mass>
 <norm_conserving_pseudopotential>
 <valence_charge>4</valence_charge>
 <lmax>1</lmax>
 <llocal>1</llocal>
 <nquad>0</nquad>
 <rquad>0.00000000</rquad>
 <mesh_spacing>0.01000000</mesh_spacing>
 </norm_conserving_pseudopotential>
</species>
 Kleinman-Bylander potential
 rcps_ =   1.50000000
[qbox][sic512.sys] <cmd>atom Si01_000 silicon   -16.478246   -16.478246   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si01_001 silicon   -16.478246   -16.478246    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si01_010 silicon   -16.478246    -0.001346   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si01_011 silicon   -16.478246    -0.001346    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si01_100 silicon    -0.001346   -16.478246   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si01_101 silicon    -0.001346   -16.478246    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si01_110 silicon    -0.001346    -0.001346   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si01_111 silicon    -0.001346    -0.001346    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C01_000  carbon    -14.418297   -14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C01_001  carbon    -14.418297   -14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C01_010  carbon    -14.418297     2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C01_011  carbon    -14.418297     2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C01_100  carbon      2.058603   -14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C01_101  carbon      2.058603   -14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C01_110  carbon      2.058603     2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C01_111  carbon      2.058603     2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si02_000 silicon   -12.358348   -12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si02_001 silicon   -12.358348   -12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si02_010 silicon   -12.358348     4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si02_011 silicon   -12.358348     4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si02_100 silicon     4.118552   -12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si02_101 silicon     4.118552   -12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si02_110 silicon     4.118552     4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si02_111 silicon     4.118552     4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C02_000  carbon    -10.298399   -10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C02_001  carbon    -10.298399   -10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C02_010  carbon    -10.298399     6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C02_011  carbon    -10.298399     6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C02_100  carbon      6.178501   -10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C02_101  carbon      6.178501   -10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C02_110  carbon      6.178501     6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C02_111  carbon      6.178501     6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si03_000 silicon   -16.478246   -12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si03_001 silicon   -16.478246   -12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si03_010 silicon   -16.478246     4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si03_011 silicon   -16.478246     4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si03_100 silicon    -0.001346   -12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si03_101 silicon    -0.001346   -12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si03_110 silicon    -0.001346     4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si03_111 silicon    -0.001346     4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C03_000  carbon    -14.418297   -10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C03_001  carbon    -14.418297   -10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C03_010  carbon    -14.418297     6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C03_011  carbon    -14.418297     6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C03_100  carbon      2.058603   -10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C03_101  carbon      2.058603   -10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C03_110  carbon      2.058603     6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C03_111  carbon      2.058603     6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si04_000 silicon   -12.358348   -16.478246   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si04_001 silicon   -12.358348   -16.478246     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si04_010 silicon   -12.358348    -0.001346   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si04_011 silicon   -12.358348    -0.001346     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si04_100 silicon     4.118552   -16.478246   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si04_101 silicon     4.118552   -16.478246     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si04_110 silicon     4.118552    -0.001346   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si04_111 silicon     4.118552    -0.001346     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C04_000  carbon    -10.298399   -14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C04_001  carbon    -10.298399   -14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C04_010  carbon    -10.298399     2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C04_011  carbon    -10.298399     2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C04_100  carbon      6.178501   -14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C04_101  carbon      6.178501   -14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C04_110  carbon      6.178501     2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C04_111  carbon      6.178501     2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si05_000 silicon   -16.478246   -16.478246    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si05_001 silicon   -16.478246   -16.478246     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si05_010 silicon   -16.478246    -0.001346    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si05_011 silicon   -16.478246    -0.001346     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si05_100 silicon    -0.001346   -16.478246    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si05_101 silicon    -0.001346   -16.478246     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si05_110 silicon    -0.001346    -0.001346    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si05_111 silicon    -0.001346    -0.001346     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C05_000  carbon    -14.418297   -14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C05_001  carbon    -14.418297   -14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C05_010  carbon    -14.418297     2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C05_011  carbon    -14.418297     2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C05_100  carbon      2.058603   -14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C05_101  carbon      2.058603   -14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C05_110  carbon      2.058603     2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C05_111  carbon      2.058603     2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si06_000 silicon   -12.358348   -12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si06_001 silicon   -12.358348   -12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si06_010 silicon   -12.358348     4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si06_011 silicon   -12.358348     4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si06_100 silicon     4.118552   -12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si06_101 silicon     4.118552   -12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si06_110 silicon     4.118552     4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si06_111 silicon     4.118552     4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C06_000  carbon    -10.298399   -10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C06_001  carbon    -10.298399   -10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C06_010  carbon    -10.298399     6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C06_011  carbon    -10.298399     6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C06_100  carbon      6.178501   -10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C06_101  carbon      6.178501   -10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C06_110  carbon      6.178501     6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C06_111  carbon      6.178501     6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si07_000 silicon   -16.478246   -12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si07_001 silicon   -16.478246   -12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si07_010 silicon   -16.478246     4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si07_011 silicon   -16.478246     4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si07_100 silicon    -0.001346   -12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si07_101 silicon    -0.001346   -12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si07_110 silicon    -0.001346     4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si07_111 silicon    -0.001346     4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C07_000  carbon    -14.418297   -10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C07_001  carbon    -14.418297   -10.298399    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C07_010  carbon    -14.418297     6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C07_011  carbon    -14.418297     6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C07_100  carbon      2.058603   -10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C07_101  carbon      2.058603   -10.298399    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C07_110  carbon      2.058603     6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C07_111  carbon      2.058603     6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom Si08_000 silicon   -12.358348   -16.478246    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si08_001 silicon   -12.358348   -16.478246    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si08_010 silicon   -12.358348    -0.001346    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si08_011 silicon   -12.358348    -0.001346    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si08_100 silicon     4.118552   -16.478246    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si08_101 silicon     4.118552   -16.478246    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si08_110 silicon     4.118552    -0.001346    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si08_111 silicon     4.118552    -0.001346    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C08_000  carbon    -10.298399   -14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C08_001  carbon    -10.298399   -14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C08_010  carbon    -10.298399     2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C08_011  carbon    -10.298399     2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C08_100  carbon      6.178501   -14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C08_101  carbon      6.178501   -14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C08_110  carbon      6.178501     2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C08_111  carbon      6.178501     2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom Si09_000 silicon   -16.478246    -8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si09_001 silicon   -16.478246    -8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si09_010 silicon   -16.478246     8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si09_011 silicon   -16.478246     8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si09_100 silicon    -0.001346    -8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si09_101 silicon    -0.001346    -8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si09_110 silicon    -0.001346     8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si09_111 silicon    -0.001346     8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C09_000  carbon    -14.418297    -6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C09_001  carbon    -14.418297    -6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C09_010  carbon    -14.418297    10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C09_011  carbon    -14.418297    10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C09_100  carbon      2.058603    -6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C09_101  carbon      2.058603    -6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C09_110  carbon      2.058603    10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C09_111  carbon      2.058603    10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si10_000 silicon   -12.358348    -4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si10_001 silicon   -12.358348    -4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si10_010 silicon   -12.358348    12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si10_011 silicon   -12.358348    12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si10_100 silicon     4.118552    -4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si10_101 silicon     4.118552    -4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si10_110 silicon     4.118552    12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si10_111 silicon     4.118552    12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C10_000  carbon    -10.298399    -2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C10_001  carbon    -10.298399    -2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C10_010  carbon    -10.298399    14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C10_011  carbon    -10.298399    14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C10_100  carbon      6.178501    -2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C10_101  carbon      6.178501    -2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C10_110  carbon      6.178501    14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C10_111  carbon      6.178501    14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si11_000 silicon   -16.478246    -4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si11_001 silicon   -16.478246    -4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si11_010 silicon   -16.478246    12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si11_011 silicon   -16.478246    12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si11_100 silicon    -0.001346    -4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si11_101 silicon    -0.001346    -4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si11_110 silicon    -0.001346    12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si11_111 silicon    -0.001346    12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C11_000  carbon    -14.418297    -2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C11_001  carbon    -14.418297    -2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C11_010  carbon    -14.418297    14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C11_011  carbon    -14.418297    14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C11_100  carbon      2.058603    -2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C11_101  carbon      2.058603    -2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C11_110  carbon      2.058603    14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C11_111  carbon      2.058603    14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si12_000 silicon   -12.358348    -8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si12_001 silicon   -12.358348    -8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si12_010 silicon   -12.358348     8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si12_011 silicon   -12.358348     8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si12_100 silicon     4.118552    -8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si12_101 silicon     4.118552    -8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si12_110 silicon     4.118552     8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si12_111 silicon     4.118552     8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C12_000  carbon    -10.298399    -6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C12_001  carbon    -10.298399    -6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C12_010  carbon    -10.298399    10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C12_011  carbon    -10.298399    10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C12_100  carbon      6.178501    -6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C12_101  carbon      6.178501    -6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C12_110  carbon      6.178501    10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C12_111  carbon      6.178501    10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si13_000 silicon   -16.478246    -8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si13_001 silicon   -16.478246    -8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si13_010 silicon   -16.478246     8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si13_011 silicon   -16.478246     8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si13_100 silicon    -0.001346    -8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si13_101 silicon    -0.001346    -8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si13_110 silicon    -0.001346     8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si13_111 silicon    -0.001346     8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C13_000  carbon    -14.418297    -6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C13_001  carbon    -14.418297    -6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C13_010  carbon    -14.418297    10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C13_011  carbon    -14.418297    10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C13_100  carbon      2.058603    -6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C13_101  carbon      2.058603    -6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C13_110  carbon      2.058603    10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C13_111  carbon      2.058603    10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si14_000 silicon   -12.358348    -4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si14_001 silicon   -12.358348    -4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si14_010 silicon   -12.358348    12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si14_011 silicon   -12.358348    12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si14_100 silicon     4.118552    -4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si14_101 silicon     4.118552    -4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si14_110 silicon     4.118552    12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si14_111 silicon     4.118552    12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C14_000  carbon    -10.298399    -2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C14_001  carbon    -10.298399    -2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C14_010  carbon    -10.298399    14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C14_011  carbon    -10.298399    14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C14_100  carbon      6.178501    -2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C14_101  carbon      6.178501    -2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C14_110  carbon      6.178501    14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C14_111  carbon      6.178501    14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si15_000 silicon   -16.478246    -4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si15_001 silicon   -16.478246    -4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si15_010 silicon   -16.478246    12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si15_011 silicon   -16.478246    12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si15_100 silicon    -0.001346    -4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si15_101 silicon    -0.001346    -4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si15_110 silicon    -0.001346    12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si15_111 silicon    -0.001346    12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C15_000  carbon    -14.418297    -2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C15_001  carbon    -14.418297    -2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C15_010  carbon    -14.418297    14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C15_011  carbon    -14.418297    14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C15_100  carbon      2.058603    -2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C15_101  carbon      2.058603    -2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C15_110  carbon      2.058603    14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C15_111  carbon      2.058603    14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom Si16_000 silicon   -12.358348    -8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si16_001 silicon   -12.358348    -8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si16_010 silicon   -12.358348     8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si16_011 silicon   -12.358348     8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si16_100 silicon     4.118552    -8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si16_101 silicon     4.118552    -8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si16_110 silicon     4.118552     8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si16_111 silicon     4.118552     8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C16_000  carbon    -10.298399    -6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C16_001  carbon    -10.298399    -6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C16_010  carbon    -10.298399    10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C16_011  carbon    -10.298399    10.298399    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C16_100  carbon      6.178501    -6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C16_101  carbon      6.178501    -6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C16_110  carbon      6.178501    10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C16_111  carbon      6.178501    10.298399    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom Si17_000 silicon    -8.238450   -16.478246   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si17_001 silicon    -8.238450   -16.478246    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si17_010 silicon    -8.238450    -0.001346   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si17_011 silicon    -8.238450    -0.001346    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si17_100 silicon     8.238450   -16.478246   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si17_101 silicon     8.238450   -16.478246    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si17_110 silicon     8.238450    -0.001346   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si17_111 silicon     8.238450    -0.001346    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C17_000  carbon     -6.178501   -14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C17_001  carbon     -6.178501   -14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C17_010  carbon     -6.178501     2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C17_011  carbon     -6.178501     2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C17_100  carbon     10.298399   -14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C17_101  carbon     10.298399   -14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C17_110  carbon     10.298399     2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C17_111  carbon     10.298399     2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si18_000 silicon    -4.118552   -12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si18_001 silicon    -4.118552   -12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si18_010 silicon    -4.118552     4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si18_011 silicon    -4.118552     4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si18_100 silicon    12.358348   -12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si18_101 silicon    12.358348   -12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si18_110 silicon    12.358348     4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si18_111 silicon    12.358348     4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C18_000  carbon     -2.058603   -10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C18_001  carbon     -2.058603   -10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C18_010  carbon     -2.058603     6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C18_011  carbon     -2.058603     6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C18_100  carbon     14.418297   -10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C18_101  carbon     14.418297   -10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C18_110  carbon     14.418297     6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C18_111  carbon     14.418297     6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si19_000 silicon    -8.238450   -12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si19_001 silicon    -8.238450   -12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si19_010 silicon    -8.238450     4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si19_011 silicon    -8.238450     4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si19_100 silicon     8.238450   -12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si19_101 silicon     8.238450   -12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si19_110 silicon     8.238450     4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si19_111 silicon     8.238450     4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C19_000  carbon     -6.178501   -10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C19_001  carbon     -6.178501   -10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C19_010  carbon     -6.178501     6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C19_011  carbon     -6.178501     6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C19_100  carbon     10.298399   -10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C19_101  carbon     10.298399   -10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C19_110  carbon     10.298399     6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C19_111  carbon     10.298399     6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si20_000 silicon    -4.118552   -16.478246   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si20_001 silicon    -4.118552   -16.478246     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si20_010 silicon    -4.118552    -0.001346   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si20_011 silicon    -4.118552    -0.001346     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si20_100 silicon    12.358348   -16.478246   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si20_101 silicon    12.358348   -16.478246     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si20_110 silicon    12.358348    -0.001346   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si20_111 silicon    12.358348    -0.001346     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C20_000  carbon     -2.058603   -14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C20_001  carbon     -2.058603   -14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C20_010  carbon     -2.058603     2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C20_011  carbon     -2.058603     2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C20_100  carbon     14.418297   -14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C20_101  carbon     14.418297   -14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C20_110  carbon     14.418297     2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C20_111  carbon     14.418297     2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si21_000 silicon    -8.238450   -16.478246    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si21_001 silicon    -8.238450   -16.478246     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si21_010 silicon    -8.238450    -0.001346    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si21_011 silicon    -8.238450    -0.001346     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si21_100 silicon     8.238450   -16.478246    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si21_101 silicon     8.238450   -16.478246     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si21_110 silicon     8.238450    -0.001346    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si21_111 silicon     8.238450    -0.001346     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C21_000  carbon     -6.178501   -14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C21_001  carbon     -6.178501   -14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C21_010  carbon     -6.178501     2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C21_011  carbon     -6.178501     2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C21_100  carbon     10.298399   -14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C21_101  carbon     10.298399   -14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C21_110  carbon     10.298399     2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C21_111  carbon     10.298399     2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si22_000 silicon    -4.118552   -12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si22_001 silicon    -4.118552   -12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si22_010 silicon    -4.118552     4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si22_011 silicon    -4.118552     4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si22_100 silicon    12.358348   -12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si22_101 silicon    12.358348   -12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si22_110 silicon    12.358348     4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si22_111 silicon    12.358348     4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C22_000  carbon     -2.058603   -10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C22_001  carbon     -2.058603   -10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C22_010  carbon     -2.058603     6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C22_011  carbon     -2.058603     6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C22_100  carbon     14.418297   -10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C22_101  carbon     14.418297   -10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C22_110  carbon     14.418297     6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C22_111  carbon     14.418297     6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si23_000 silicon    -8.238450   -12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si23_001 silicon    -8.238450   -12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si23_010 silicon    -8.238450     4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si23_011 silicon    -8.238450     4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si23_100 silicon     8.238450   -12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si23_101 silicon     8.238450   -12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si23_110 silicon     8.238450     4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si23_111 silicon     8.238450     4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C23_000  carbon     -6.178501   -10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C23_001  carbon     -6.178501   -10.298399    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C23_010  carbon     -6.178501     6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C23_011  carbon     -6.178501     6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C23_100  carbon     10.298399   -10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C23_101  carbon     10.298399   -10.298399    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C23_110  carbon     10.298399     6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C23_111  carbon     10.298399     6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom Si24_000 silicon    -4.118552   -16.478246    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si24_001 silicon    -4.118552   -16.478246    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si24_010 silicon    -4.118552    -0.001346    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si24_011 silicon    -4.118552    -0.001346    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si24_100 silicon    12.358348   -16.478246    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si24_101 silicon    12.358348   -16.478246    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si24_110 silicon    12.358348    -0.001346    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si24_111 silicon    12.358348    -0.001346    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C24_000  carbon     -2.058603   -14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C24_001  carbon     -2.058603   -14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C24_010  carbon     -2.058603     2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C24_011  carbon     -2.058603     2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C24_100  carbon     14.418297   -14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C24_101  carbon     14.418297   -14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C24_110  carbon     14.418297     2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C24_111  carbon     14.418297     2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom Si25_000 silicon    -8.238450    -8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si25_001 silicon    -8.238450    -8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si25_010 silicon    -8.238450     8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si25_011 silicon    -8.238450     8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si25_100 silicon     8.238450    -8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si25_101 silicon     8.238450    -8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si25_110 silicon     8.238450     8.238450   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si25_111 silicon     8.238450     8.238450    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C25_000  carbon     -6.178501    -6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C25_001  carbon     -6.178501    -6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C25_010  carbon     -6.178501    10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C25_011  carbon     -6.178501    10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C25_100  carbon     10.298399    -6.178501   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C25_101  carbon     10.298399    -6.178501     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C25_110  carbon     10.298399    10.298399   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C25_111  carbon     10.298399    10.298399     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si26_000 silicon    -4.118552    -4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si26_001 silicon    -4.118552    -4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si26_010 silicon    -4.118552    12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si26_011 silicon    -4.118552    12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si26_100 silicon    12.358348    -4.118552   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si26_101 silicon    12.358348    -4.118552    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom Si26_110 silicon    12.358348    12.358348   -16.478246</cmd>
[qbox][sic512.sys] <cmd>atom Si26_111 silicon    12.358348    12.358348    -0.001346</cmd>
[qbox][sic512.sys] <cmd>atom C26_000  carbon     -2.058603    -2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C26_001  carbon     -2.058603    -2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C26_010  carbon     -2.058603    14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C26_011  carbon     -2.058603    14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C26_100  carbon     14.418297    -2.058603   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C26_101  carbon     14.418297    -2.058603     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C26_110  carbon     14.418297    14.418297   -14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C26_111  carbon     14.418297    14.418297     2.058603</cmd>
[qbox][sic512.sys] <cmd>atom Si27_000 silicon    -8.238450    -4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si27_001 silicon    -8.238450    -4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si27_010 silicon    -8.238450    12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si27_011 silicon    -8.238450    12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si27_100 silicon     8.238450    -4.118552   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si27_101 silicon     8.238450    -4.118552     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si27_110 silicon     8.238450    12.358348   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si27_111 silicon     8.238450    12.358348     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C27_000  carbon     -6.178501    -2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C27_001  carbon     -6.178501    -2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C27_010  carbon     -6.178501    14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C27_011  carbon     -6.178501    14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C27_100  carbon     10.298399    -2.058603   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C27_101  carbon     10.298399    -2.058603     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C27_110  carbon     10.298399    14.418297   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C27_111  carbon     10.298399    14.418297     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si28_000 silicon    -4.118552    -8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si28_001 silicon    -4.118552    -8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si28_010 silicon    -4.118552     8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si28_011 silicon    -4.118552     8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si28_100 silicon    12.358348    -8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si28_101 silicon    12.358348    -8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si28_110 silicon    12.358348     8.238450   -12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si28_111 silicon    12.358348     8.238450     4.118552</cmd>
[qbox][sic512.sys] <cmd>atom C28_000  carbon     -2.058603    -6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C28_001  carbon     -2.058603    -6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C28_010  carbon     -2.058603    10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C28_011  carbon     -2.058603    10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C28_100  carbon     14.418297    -6.178501   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C28_101  carbon     14.418297    -6.178501     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C28_110  carbon     14.418297    10.298399   -10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C28_111  carbon     14.418297    10.298399     6.178501</cmd>
[qbox][sic512.sys] <cmd>atom Si29_000 silicon    -8.238450    -8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si29_001 silicon    -8.238450    -8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si29_010 silicon    -8.238450     8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si29_011 silicon    -8.238450     8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si29_100 silicon     8.238450    -8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si29_101 silicon     8.238450    -8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si29_110 silicon     8.238450     8.238450    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si29_111 silicon     8.238450     8.238450     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C29_000  carbon     -6.178501    -6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C29_001  carbon     -6.178501    -6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C29_010  carbon     -6.178501    10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C29_011  carbon     -6.178501    10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C29_100  carbon     10.298399    -6.178501    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C29_101  carbon     10.298399    -6.178501    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C29_110  carbon     10.298399    10.298399    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C29_111  carbon     10.298399    10.298399    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si30_000 silicon    -4.118552    -4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si30_001 silicon    -4.118552    -4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si30_010 silicon    -4.118552    12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si30_011 silicon    -4.118552    12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si30_100 silicon    12.358348    -4.118552    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si30_101 silicon    12.358348    -4.118552     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si30_110 silicon    12.358348    12.358348    -8.238450</cmd>
[qbox][sic512.sys] <cmd>atom Si30_111 silicon    12.358348    12.358348     8.238450</cmd>
[qbox][sic512.sys] <cmd>atom C30_000  carbon     -2.058603    -2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C30_001  carbon     -2.058603    -2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C30_010  carbon     -2.058603    14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C30_011  carbon     -2.058603    14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C30_100  carbon     14.418297    -2.058603    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C30_101  carbon     14.418297    -2.058603    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom C30_110  carbon     14.418297    14.418297    -6.178501</cmd>
[qbox][sic512.sys] <cmd>atom C30_111  carbon     14.418297    14.418297    10.298399</cmd>
[qbox][sic512.sys] <cmd>atom Si31_000 silicon    -8.238450    -4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si31_001 silicon    -8.238450    -4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si31_010 silicon    -8.238450    12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si31_011 silicon    -8.238450    12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si31_100 silicon     8.238450    -4.118552    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si31_101 silicon     8.238450    -4.118552    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si31_110 silicon     8.238450    12.358348    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si31_111 silicon     8.238450    12.358348    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C31_000  carbon     -6.178501    -2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C31_001  carbon     -6.178501    -2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C31_010  carbon     -6.178501    14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C31_011  carbon     -6.178501    14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C31_100  carbon     10.298399    -2.058603    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C31_101  carbon     10.298399    -2.058603    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C31_110  carbon     10.298399    14.418297    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C31_111  carbon     10.298399    14.418297    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom Si32_000 silicon    -4.118552    -8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si32_001 silicon    -4.118552    -8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si32_010 silicon    -4.118552     8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si32_011 silicon    -4.118552     8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si32_100 silicon    12.358348    -8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si32_101 silicon    12.358348    -8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom Si32_110 silicon    12.358348     8.238450    -4.118552</cmd>
[qbox][sic512.sys] <cmd>atom Si32_111 silicon    12.358348     8.238450    12.358348</cmd>
[qbox][sic512.sys] <cmd>atom C32_000  carbon     -2.058603    -6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C32_001  carbon     -2.058603    -6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C32_010  carbon     -2.058603    10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C32_011  carbon     -2.058603    10.298399    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C32_100  carbon     14.418297    -6.178501    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C32_101  carbon     14.418297    -6.178501    14.418297</cmd>
[qbox][sic512.sys] <cmd>atom C32_110  carbon     14.418297    10.298399    -2.058603</cmd>
[qbox][sic512.sys] <cmd>atom C32_111  carbon     14.418297    10.298399    14.418297</cmd>
[qbox][sic512.sys]  End of command stream 
[qbox] <cmd>set ecut 35</cmd>
[qbox] <cmd>set wf_dyn PSD</cmd>
[qbox] <cmd>randomize_wf</cmd>
[qbox] <cmd>set scf_tol 1.e-8</cmd>
[qbox] <cmd>run -atomic_density 0 50 10</cmd>
  EnergyFunctional: np0v,np1v,np2v: 128 128 128
  EnergyFunctional: vft->np012(): 2097152
<wavefunction ecut="17.50000000" nspin="1" nel="2048" nempty="0">
<cell a="32.953800 0.000000 0.000000"
      b="0.000000 32.953800 0.000000"
      c="0.000000 0.000000 32.953800"/>
 reciprocal lattice vectors
 0.190666 0.000000 0.000000
 0.000000 0.190666 0.000000
 0.000000 0.000000 0.190666
<refcell a="0.000000 0.000000 0.000000"
         b="0.000000 0.000000 0.000000"
         c="0.000000 0.000000 0.000000"/>
<grid nx="64" ny="64" nz="64"/>
 kpoint: 0.000000 0.000000 0.000000 weight: 1.000000
<slater_determinant kpoint="0.000000 0.000000 0.000000" size="1024">
 sdcontext: 128x4
 basis size: 62412
 c dimensions: 66304x1024   (518x256 blocks)
 <density_matrix form="diagonal" size="1024">
 </density_matrix>
</slater_determinant>
</wavefunction>
<iteration count="1">
  BOSampleStepper: start scf iteration
  <eigenvalue_sum>  2471.475763 </eigenvalue_sum>
  <eigenvalue_sum>  1801.074293 </eigenvalue_sum>
  <eigenvalue_sum>  1117.119949 </eigenvalue_sum>
  <eigenvalue_sum>  524.267923 </eigenvalue_sum>
  <eigenvalue_sum>  98.541201 </eigenvalue_sum>
  <eigenvalue_sum>  -160.570604 </eigenvalue_sum>
  <eigenvalue_sum>  -301.636548 </eigenvalue_sum>
  <eigenvalue_sum>  -377.837209 </eigenvalue_sum>
  <eigenvalue_sum>  -423.654354 </eigenvalue_sum>
  <eigenvalue_sum>  -454.496878 </eigenvalue_sum>
  <etotal_int>   -2553.21276481 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
  <eigenvalue_sum>  -303.26175918 </eigenvalue_sum>
  <eigenvalue_sum>  -320.03269007 </eigenvalue_sum>
  <eigenvalue_sum>  -331.37768382 </eigenvalue_sum>
  <eigenvalue_sum>  -339.98638259 </eigenvalue_sum>
  <eigenvalue_sum>  -346.93110800 </eigenvalue_sum>
  <eigenvalue_sum>  -352.71302120 </eigenvalue_sum>
  <eigenvalue_sum>  -357.60942183 </eigenvalue_sum>
  <eigenvalue_sum>  -361.79765842 </eigenvalue_sum>
  <eigenvalue_sum>  -365.40253377 </eigenvalue_sum>
  <eigenvalue_sum>  -368.51656804 </eigenvalue_sum>
  <etotal_int>   -2487.90810361 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.54153019 
  <eigenvalue_sum>  -238.87791875 </eigenvalue_sum>
  <eigenvalue_sum>  -249.08561245 </eigenvalue_sum>
  <eigenvalue_sum>  -255.17790353 </eigenvalue_sum>
  <eigenvalue_sum>  -259.22929294 </eigenvalue_sum>
  <eigenvalue_sum>  -262.12097834 </eigenvalue_sum>
  <eigenvalue_sum>  -264.28222917 </eigenvalue_sum>
  <eigenvalue_sum>  -265.94958416 </eigenvalue_sum>
  <eigenvalue_sum>  -267.26598278 </eigenvalue_sum>
  <eigenvalue_sum>  -268.32360264 </eigenvalue_sum>
  <eigenvalue_sum>  -269.18482826 </eigenvalue_sum>
  <etotal_int>   -2474.20911658 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.17298632 0.21679897 
  <eigenvalue_sum>  -298.17173874 </eigenvalue_sum>
  <eigenvalue_sum>  -299.36152366 </eigenvalue_sum>
  <eigenvalue_sum>  -300.13627067 </eigenvalue_sum>
  <eigenvalue_sum>  -300.70669221 </eigenvalue_sum>
  <eigenvalue_sum>  -301.15562447 </eigenvalue_sum>
  <eigenvalue_sum>  -301.52162490 </eigenvalue_sum>
  <etotal_int>   -2474.11954135 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.56579297 -0.56242384 0.11153771 
  <eigenvalue_sum>  -299.62272766 </eigenvalue_sum>
  <eigenvalue_sum>  -300.09360591 </eigenvalue_sum>
  <eigenvalue_sum>  -300.44363625 </eigenvalue_sum>
  <eigenvalue_sum>  -300.71778843 </eigenvalue_sum>
  <eigenvalue_sum>  -300.93832769 </eigenvalue_sum>
  <eigenvalue_sum>  -301.11865776 </eigenvalue_sum>
  <eigenvalue_sum>  -301.26787026 </eigenvalue_sum>
  <eigenvalue_sum>  -301.39257350 </eigenvalue_sum>
  <etotal_int>   -2477.58889347 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.74843623 0.59890940 0.01363945 
  <eigenvalue_sum>  -282.69701221 </eigenvalue_sum>
  <eigenvalue_sum>  -283.04033286 </eigenvalue_sum>
  <eigenvalue_sum>  -283.24280805 </eigenvalue_sum>
  <eigenvalue_sum>  -283.37875112 </eigenvalue_sum>
  <etotal_int>   -2476.10411474 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.39366895 0.28478671 -0.22077817 
  <eigenvalue_sum>  -284.45666690 </eigenvalue_sum>
  <eigenvalue_sum>  -284.52760825 </eigenvalue_sum>
  <eigenvalue_sum>  -284.58522391 </eigenvalue_sum>
  <eigenvalue_sum>  -284.63323547 </eigenvalue_sum>
  <eigenvalue_sum>  -284.67404710 </eigenvalue_sum>
  <eigenvalue_sum>  -284.70928874 </eigenvalue_sum>
  <eigenvalue_sum>  -284.74010186 </eigenvalue_sum>
  <eigenvalue_sum>  -284.76730492 </eigenvalue_sum>
  <eigenvalue_sum>  -284.79149636 </eigenvalue_sum>
  <eigenvalue_sum>  -284.81312220 </eigenvalue_sum>
  <etotal_int>   -2476.99899807 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.02391960 0.15612397 0.01368787 
  <eigenvalue_sum>  -287.57310391 </eigenvalue_sum>
  <eigenvalue_sum>  -287.59569730 </eigenvalue_sum>
  <etotal_int>   -2476.98522778 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.02502514 0.18591855 0.04243368 
  <eigenvalue_sum>  -287.53336776 </eigenvalue_sum>
  <eigenvalue_sum>  -287.54877783 </eigenvalue_sum>
  <eigenvalue_sum>  -287.56227331 </eigenvalue_sum>
  <eigenvalue_sum>  -287.57425410 </eigenvalue_sum>
  <eigenvalue_sum>  -287.58497133 </eigenvalue_sum>
  <eigenvalue_sum>  -287.59460960 </eigenvalue_sum>
  <eigenvalue_sum>  -287.60331901 </eigenvalue_sum>
  <eigenvalue_sum>  -287.61122867 </eigenvalue_sum>
  <eigenvalue_sum>  -287.61845261 </eigenvalue_sum>
  <eigenvalue_sum>  -287.62509257 </eigenvalue_sum>
  <etotal_int>   -2477.20360692 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.67854387 -0.22889378 0.27427044 
  <eigenvalue_sum>  -287.28194879 </eigenvalue_sum>
  <eigenvalue_sum>  -287.28768300 </eigenvalue_sum>
  <eigenvalue_sum>  -287.29305007 </eigenvalue_sum>
  <eigenvalue_sum>  -287.29813039 </eigenvalue_sum>
  <eigenvalue_sum>  -287.30298207 </eigenvalue_sum>
  <eigenvalue_sum>  -287.30765092 </eigenvalue_sum>
  <eigenvalue_sum>  -287.31217373 </eigenvalue_sum>
  <eigenvalue_sum>  -287.31657983 </eigenvalue_sum>
  <eigenvalue_sum>  -287.32089191 </eigenvalue_sum>
  <eigenvalue_sum>  -287.32512664 </eigenvalue_sum>
  <etotal_int>   -2477.30199371 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.06132386 0.66002616 -0.20989681 
  <eigenvalue_sum>  -288.10683901 </eigenvalue_sum>
  <eigenvalue_sum>  -288.11168964 </eigenvalue_sum>
  <etotal_int>   -2477.31759629 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.21579570 -0.30110824 0.47492529 
  <eigenvalue_sum>  -288.13244731 </eigenvalue_sum>
  <eigenvalue_sum>  -288.13679758 </eigenvalue_sum>
  <eigenvalue_sum>  -288.14097391 </eigenvalue_sum>
  <eigenvalue_sum>  -288.14501323 </eigenvalue_sum>
  <eigenvalue_sum>  -288.14892922 </eigenvalue_sum>
  <eigenvalue_sum>  -288.15272409 </eigenvalue_sum>
  <eigenvalue_sum>  -288.15639395 </eigenvalue_sum>
  <eigenvalue_sum>  -288.15993164 </eigenvalue_sum>
  <eigenvalue_sum>  -288.16332858 </eigenvalue_sum>
  <eigenvalue_sum>  -288.16657592 </eigenvalue_sum>
  <etotal_int>   -2477.39362481 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.50988368 0.58818922 0.06229687 
  <eigenvalue_sum>  -287.41553424 </eigenvalue_sum>
  <eigenvalue_sum>  -287.41888747 </eigenvalue_sum>
  <etotal_int>   -2477.39963791 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.58235186 -0.54277712 -0.54756690 
  <eigenvalue_sum>  -286.60266681 </eigenvalue_sum>
  <eigenvalue_sum>  -286.60668118 </eigenvalue_sum>
  <etotal_int>   -2477.41141138 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.00097912 0.77375653 -0.60700196 
  <eigenvalue_sum>  -286.93987837 </eigenvalue_sum>
  <eigenvalue_sum>  -286.94230576 </eigenvalue_sum>
  <etotal_int>   -2477.42013590 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.66846379 -0.33990351 0.41309814 
  <eigenvalue_sum>  -287.56005476 </eigenvalue_sum>
  <eigenvalue_sum>  -287.56219529 </eigenvalue_sum>
  <etotal_int>   -2477.42610620 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.06418072 -0.12460481 -0.31607423 
  <eigenvalue_sum>  -287.67353703 </eigenvalue_sum>
  <eigenvalue_sum>  -287.67532707 </eigenvalue_sum>
  <eigenvalue_sum>  -287.67689225 </eigenvalue_sum>
  <eigenvalue_sum>  -287.67827867 </eigenvalue_sum>
  <etotal_int>   -2477.43908652 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.65407739 0.32747427 0.20819008 
  <eigenvalue_sum>  -287.29386817 </eigenvalue_sum>
  <eigenvalue_sum>  -287.29502183 </eigenvalue_sum>
  <etotal_int>   -2477.44303811 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.19437907 0.55353225 -0.15818465 
  <eigenvalue_sum>  -287.42513850 </eigenvalue_sum>
  <eigenvalue_sum>  -287.42599553 </eigenvalue_sum>
  <etotal_int>   -2477.44668177 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.02175760 -0.11210306 0.32833350 
  <eigenvalue_sum>  -287.44545814 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44614450 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44675806 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44730631 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44779594 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44823298 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44862290 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44897068 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44928080 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44955731 </eigenvalue_sum>
  <etotal_int>   -2477.45638565 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.14823829 0.79026776 0.16233583 
  <eigenvalue_sum>  -287.36687175 </eigenvalue_sum>
  <eigenvalue_sum>  -287.36710229 </eigenvalue_sum>
  <etotal_int>   -2477.45736866 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.43273895 0.44077727 0.64770449 
  <eigenvalue_sum>  -287.37943163 </eigenvalue_sum>
  <eigenvalue_sum>  -287.37960776 </eigenvalue_sum>
  <eigenvalue_sum>  -287.37976456 </eigenvalue_sum>
  <eigenvalue_sum>  -287.37990430 </eigenvalue_sum>
  <eigenvalue_sum>  -287.38002896 </eigenvalue_sum>
  <eigenvalue_sum>  -287.38014023 </eigenvalue_sum>
  <eigenvalue_sum>  -287.38023963 </eigenvalue_sum>
  <eigenvalue_sum>  -287.38032847 </eigenvalue_sum>
  <etotal_int>   -2477.45951648 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.13442539 0.27408189 0.80438767 
  <eigenvalue_sum>  -287.41778088 </eigenvalue_sum>
  <eigenvalue_sum>  -287.41785342 </eigenvalue_sum>
  <etotal_int>   -2477.45976982 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.78201187 -0.28772242 0.33889057 
  <eigenvalue_sum>  -287.44132271 </eigenvalue_sum>
  <eigenvalue_sum>  -287.44138691 </eigenvalue_sum>
  <etotal_int>   -2477.45994697 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.67329143 0.19896792 -0.29223762 
  <eigenvalue_sum>  -287.43642350 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43648249 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43653204 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43657462 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43661170 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43664427 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43667307 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43669864 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43672143 </eigenvalue_sum>
  <eigenvalue_sum>  -287.43674179 </eigenvalue_sum>
  <etotal_int>   -2477.46064219 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.14324246 -0.60643611 0.72830603 
  <eigenvalue_sum>  -287.40330218 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40332012 </eigenvalue_sum>
  <etotal_int>   -2477.46067913 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.67550150 0.62186206 -0.36106583 
  <eigenvalue_sum>  -287.39780912 </eigenvalue_sum>
  <eigenvalue_sum>  -287.39782366 </eigenvalue_sum>
  <etotal_int>   -2477.46073258 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.93558662 0.16432529 0.06295275 
  <eigenvalue_sum>  -287.40376028 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40377168 </eigenvalue_sum>
  <etotal_int>   -2477.46077896 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.78753567 0.13967811 -0.04780653 
  <eigenvalue_sum>  -287.40618961 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40619887 </eigenvalue_sum>
  <etotal_int>   -2477.46081705 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.65822485 0.14577065 0.10112078 
  <eigenvalue_sum>  -287.40482038 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40482779 </eigenvalue_sum>
  <etotal_int>   -2477.46084822 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.31632215 -0.50353000 0.38001830 
  <eigenvalue_sum>  -287.40367908 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40368510 </eigenvalue_sum>
  <etotal_int>   -2477.46087351 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.80228893 -0.22553167 0.36064917 
  <eigenvalue_sum>  -287.40462891 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40463386 </eigenvalue_sum>
  <etotal_int>   -2477.46089427 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.58257053 0.43604501 0.47632276 
  <eigenvalue_sum>  -287.40494882 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40495293 </eigenvalue_sum>
  <etotal_int>   -2477.46091165 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.27610259 0.47359442 0.72820472 
  <eigenvalue_sum>  -287.40494858 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40495197 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40495506 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40495788 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40496046 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40496281 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40496497 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40496694 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40496874 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40497039 </eigenvalue_sum>
  <etotal_int>   -2477.46096240 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.06729943 0.52571573 0.84443807 
  <eigenvalue_sum>  -287.40515305 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40515444 </eigenvalue_sum>
  <etotal_int>   -2477.46096811 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.04338588 0.21925458 0.68393198 
  <eigenvalue_sum>  -287.40610822 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40610939 </eigenvalue_sum>
  <etotal_int>   -2477.46097275 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.42643436 -0.49097995 0.25812231 
  <eigenvalue_sum>  -287.40707788 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40707889 </eigenvalue_sum>
  <etotal_int>   -2477.46097644 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.68353643 -0.15918365 -0.60739138 
  <eigenvalue_sum>  -287.40774421 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40774515 </eigenvalue_sum>
  <etotal_int>   -2477.46097947 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.57142207 -0.15155393 0.25624468 
  <eigenvalue_sum>  -287.40706488 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40706566 </eigenvalue_sum>
  <etotal_int>   -2477.46098248 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.79020650 -0.26896754 0.36805435 
  <eigenvalue_sum>  -287.40630065 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40630130 </eigenvalue_sum>
  <etotal_int>   -2477.46098510 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.70229973 0.44221699 -0.06807405 
  <eigenvalue_sum>  -287.40644282 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40644335 </eigenvalue_sum>
  <etotal_int>   -2477.46098731 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.56109954 -0.52438855 0.53428313 
  <eigenvalue_sum>  -287.40679082 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40679126 </eigenvalue_sum>
  <etotal_int>   -2477.46098913 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.66240337 0.46909568 0.03875203 
  <eigenvalue_sum>  -287.40660276 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40660313 </eigenvalue_sum>
  <etotal_int>   -2477.46099069 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.11934833 -0.68307507 0.55782965 
  <eigenvalue_sum>  -287.40645057 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40645089 </eigenvalue_sum>
  <etotal_int>   -2477.46099202 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.05720557 0.66102217 -0.69382654 
  <eigenvalue_sum>  -287.40655029 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655056 </eigenvalue_sum>
  <etotal_int>   -2477.46099314 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.09704560 -0.86268846 0.40516593 
  <eigenvalue_sum>  -287.40655224 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655248 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655270 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655290 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655309 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655327 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655343 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655358 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655372 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40655386 </eigenvalue_sum>
  <etotal_int>   -2477.46099689 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.91078494 -0.05441798 -0.04380457 
  <eigenvalue_sum>  -287.40651935 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40651947 </eigenvalue_sum>
  <etotal_int>   -2477.46099735 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.58174924 0.73535873 0.02662720 
  <eigenvalue_sum>  -287.40651974 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40651984 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40651993 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40652002 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40652010 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40652018 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40652025 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40652031 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40652037 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40652043 </eigenvalue_sum>
  <etotal_int>   -2477.46099895 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = 0.55692937 0.00326940 0.74939330 
  <eigenvalue_sum>  -287.40651157 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40651162 </eigenvalue_sum>
  <etotal_int>   -2477.46099915 </etotal_int>
  BOSampleStepper: end scf iteration
  BOSampleStepper: start scf iteration
  total_electronic_charge: 2048.00000000
 AndersonMixer: theta = -0.30375698 0.67950537 0.08450797 
  <eigenvalue_sum>  -287.40649902 </eigenvalue_sum>
  <eigenvalue_sum>  -287.40649907 </eigenvalue_sum>
  <etotal_int>   -2477.46099933 </etotal_int>
  BOSampleStepper: end scf iteration
  total_electronic_charge: 2048.00000000
  <ekin>      1468.41681123 </ekin>
  <econf>        0.00000000 </econf>
  <eps>      -1570.18275009 </eps>
  <enl>        377.59350760 </enl>
  <ecoul>    -1979.85626345 </ecoul>
  <exc>       -773.43230468 </exc>
  <esr>         80.80064588 </esr>
  <eself>     2178.75677403 </eself>
  <ets>          0.00000000 </ets>
  <eexf>         0.00000000 </eexf>
  <etotal>   -2477.46099940 </etotal>
  <epv>          0.00000000 </epv>
  <eefield>      0.00000000 </eefield>
  <enthalpy> -2477.46099940 </enthalpy>
<atomset>
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    <velocity> 0.00000000 0.00000000 0.00000000 </velocity>
    <force> 0.00042944 0.00042735 0.00042472 </force>
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  <atom name="Si01_001" species="silicon">
    <position> -16.47824600 -16.47824600 -0.00134600 </position>
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</iteration>
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[qbox]  End of command stream 
<real_time> 62.939 </real_time>
<end_time> 2017-06-25T01:00:51Z </end_time>
</fpmd:simulation>
