wiki:SiC512

SiC512 Benchmark

Cubic 3C-SiC bulk 512-atom sample, LDA exchange-correlation, ground state calculation.

Pseudopotentials

Input files

sic512.i
unit cell definition and atomic positions (attachment:sic512.i)
# 3C-SiC
set cell  32.9538 0 0 0 32.9538 0 0 0 32.9538
species silicon Si_HSCV_LDA-1.0.xml
species carbon  C_HSCV_LDA-1.0.xml
atom Si01_000 silicon   -16.478246   -16.478246   -16.478246
atom Si01_001 silicon   -16.478246   -16.478246    -0.001346
atom Si01_010 silicon   -16.478246    -0.001346   -16.478246
atom Si01_011 silicon   -16.478246    -0.001346    -0.001346
atom Si01_100 silicon    -0.001346   -16.478246   -16.478246
atom Si01_101 silicon    -0.001346   -16.478246    -0.001346
atom Si01_110 silicon    -0.001346    -0.001346   -16.478246
atom Si01_111 silicon    -0.001346    -0.001346    -0.001346
atom C01_000  carbon    -14.418297   -14.418297   -14.418297
atom C01_001  carbon    -14.418297   -14.418297     2.058603
atom C01_010  carbon    -14.418297     2.058603   -14.418297
atom C01_011  carbon    -14.418297     2.058603     2.058603
atom C01_100  carbon      2.058603   -14.418297   -14.418297
atom C01_101  carbon      2.058603   -14.418297     2.058603
atom C01_110  carbon      2.058603     2.058603   -14.418297
atom C01_111  carbon      2.058603     2.058603     2.058603
atom Si02_000 silicon   -12.358348   -12.358348   -16.478246
atom Si02_001 silicon   -12.358348   -12.358348    -0.001346
atom Si02_010 silicon   -12.358348     4.118552   -16.478246
atom Si02_011 silicon   -12.358348     4.118552    -0.001346
atom Si02_100 silicon     4.118552   -12.358348   -16.478246
atom Si02_101 silicon     4.118552   -12.358348    -0.001346
atom Si02_110 silicon     4.118552     4.118552   -16.478246
atom Si02_111 silicon     4.118552     4.118552    -0.001346
atom C02_000  carbon    -10.298399   -10.298399   -14.418297
atom C02_001  carbon    -10.298399   -10.298399     2.058603
atom C02_010  carbon    -10.298399     6.178501   -14.418297
atom C02_011  carbon    -10.298399     6.178501     2.058603
atom C02_100  carbon      6.178501   -10.298399   -14.418297
atom C02_101  carbon      6.178501   -10.298399     2.058603
atom C02_110  carbon      6.178501     6.178501   -14.418297
atom C02_111  carbon      6.178501     6.178501     2.058603
atom Si03_000 silicon   -16.478246   -12.358348   -12.358348
atom Si03_001 silicon   -16.478246   -12.358348     4.118552
atom Si03_010 silicon   -16.478246     4.118552   -12.358348
atom Si03_011 silicon   -16.478246     4.118552     4.118552
atom Si03_100 silicon    -0.001346   -12.358348   -12.358348
atom Si03_101 silicon    -0.001346   -12.358348     4.118552
atom Si03_110 silicon    -0.001346     4.118552   -12.358348
atom Si03_111 silicon    -0.001346     4.118552     4.118552
atom C03_000  carbon    -14.418297   -10.298399   -10.298399
atom C03_001  carbon    -14.418297   -10.298399     6.178501
atom C03_010  carbon    -14.418297     6.178501   -10.298399
atom C03_011  carbon    -14.418297     6.178501     6.178501
atom C03_100  carbon      2.058603   -10.298399   -10.298399
atom C03_101  carbon      2.058603   -10.298399     6.178501
atom C03_110  carbon      2.058603     6.178501   -10.298399
atom C03_111  carbon      2.058603     6.178501     6.178501
atom Si04_000 silicon   -12.358348   -16.478246   -12.358348
atom Si04_001 silicon   -12.358348   -16.478246     4.118552
atom Si04_010 silicon   -12.358348    -0.001346   -12.358348
atom Si04_011 silicon   -12.358348    -0.001346     4.118552
atom Si04_100 silicon     4.118552   -16.478246   -12.358348
atom Si04_101 silicon     4.118552   -16.478246     4.118552
atom Si04_110 silicon     4.118552    -0.001346   -12.358348
atom Si04_111 silicon     4.118552    -0.001346     4.118552
atom C04_000  carbon    -10.298399   -14.418297   -10.298399
atom C04_001  carbon    -10.298399   -14.418297     6.178501
atom C04_010  carbon    -10.298399     2.058603   -10.298399
atom C04_011  carbon    -10.298399     2.058603     6.178501
atom C04_100  carbon      6.178501   -14.418297   -10.298399
atom C04_101  carbon      6.178501   -14.418297     6.178501
atom C04_110  carbon      6.178501     2.058603   -10.298399
atom C04_111  carbon      6.178501     2.058603     6.178501
atom Si05_000 silicon   -16.478246   -16.478246    -8.238450
atom Si05_001 silicon   -16.478246   -16.478246     8.238450
atom Si05_010 silicon   -16.478246    -0.001346    -8.238450
atom Si05_011 silicon   -16.478246    -0.001346     8.238450
atom Si05_100 silicon    -0.001346   -16.478246    -8.238450
atom Si05_101 silicon    -0.001346   -16.478246     8.238450
atom Si05_110 silicon    -0.001346    -0.001346    -8.238450
atom Si05_111 silicon    -0.001346    -0.001346     8.238450
atom C05_000  carbon    -14.418297   -14.418297    -6.178501
atom C05_001  carbon    -14.418297   -14.418297    10.298399
atom C05_010  carbon    -14.418297     2.058603    -6.178501
atom C05_011  carbon    -14.418297     2.058603    10.298399
atom C05_100  carbon      2.058603   -14.418297    -6.178501
atom C05_101  carbon      2.058603   -14.418297    10.298399
atom C05_110  carbon      2.058603     2.058603    -6.178501
atom C05_111  carbon      2.058603     2.058603    10.298399
atom Si06_000 silicon   -12.358348   -12.358348    -8.238450
atom Si06_001 silicon   -12.358348   -12.358348     8.238450
atom Si06_010 silicon   -12.358348     4.118552    -8.238450
atom Si06_011 silicon   -12.358348     4.118552     8.238450
atom Si06_100 silicon     4.118552   -12.358348    -8.238450
atom Si06_101 silicon     4.118552   -12.358348     8.238450
atom Si06_110 silicon     4.118552     4.118552    -8.238450
atom Si06_111 silicon     4.118552     4.118552     8.238450
atom C06_000  carbon    -10.298399   -10.298399    -6.178501
atom C06_001  carbon    -10.298399   -10.298399    10.298399
atom C06_010  carbon    -10.298399     6.178501    -6.178501
atom C06_011  carbon    -10.298399     6.178501    10.298399
atom C06_100  carbon      6.178501   -10.298399    -6.178501
atom C06_101  carbon      6.178501   -10.298399    10.298399
atom C06_110  carbon      6.178501     6.178501    -6.178501
atom C06_111  carbon      6.178501     6.178501    10.298399
atom Si07_000 silicon   -16.478246   -12.358348    -4.118552
atom Si07_001 silicon   -16.478246   -12.358348    12.358348
atom Si07_010 silicon   -16.478246     4.118552    -4.118552
atom Si07_011 silicon   -16.478246     4.118552    12.358348
atom Si07_100 silicon    -0.001346   -12.358348    -4.118552
atom Si07_101 silicon    -0.001346   -12.358348    12.358348
atom Si07_110 silicon    -0.001346     4.118552    -4.118552
atom Si07_111 silicon    -0.001346     4.118552    12.358348
atom C07_000  carbon    -14.418297   -10.298399    -2.058603
atom C07_001  carbon    -14.418297   -10.298399    14.418297
atom C07_010  carbon    -14.418297     6.178501    -2.058603
atom C07_011  carbon    -14.418297     6.178501    14.418297
atom C07_100  carbon      2.058603   -10.298399    -2.058603
atom C07_101  carbon      2.058603   -10.298399    14.418297
atom C07_110  carbon      2.058603     6.178501    -2.058603
atom C07_111  carbon      2.058603     6.178501    14.418297
atom Si08_000 silicon   -12.358348   -16.478246    -4.118552
atom Si08_001 silicon   -12.358348   -16.478246    12.358348
atom Si08_010 silicon   -12.358348    -0.001346    -4.118552
atom Si08_011 silicon   -12.358348    -0.001346    12.358348
atom Si08_100 silicon     4.118552   -16.478246    -4.118552
atom Si08_101 silicon     4.118552   -16.478246    12.358348
atom Si08_110 silicon     4.118552    -0.001346    -4.118552
atom Si08_111 silicon     4.118552    -0.001346    12.358348
atom C08_000  carbon    -10.298399   -14.418297    -2.058603
atom C08_001  carbon    -10.298399   -14.418297    14.418297
atom C08_010  carbon    -10.298399     2.058603    -2.058603
atom C08_011  carbon    -10.298399     2.058603    14.418297
atom C08_100  carbon      6.178501   -14.418297    -2.058603
atom C08_101  carbon      6.178501   -14.418297    14.418297
atom C08_110  carbon      6.178501     2.058603    -2.058603
atom C08_111  carbon      6.178501     2.058603    14.418297
atom Si09_000 silicon   -16.478246    -8.238450   -16.478246
atom Si09_001 silicon   -16.478246    -8.238450    -0.001346
atom Si09_010 silicon   -16.478246     8.238450   -16.478246
atom Si09_011 silicon   -16.478246     8.238450    -0.001346
atom Si09_100 silicon    -0.001346    -8.238450   -16.478246
atom Si09_101 silicon    -0.001346    -8.238450    -0.001346
atom Si09_110 silicon    -0.001346     8.238450   -16.478246
atom Si09_111 silicon    -0.001346     8.238450    -0.001346
atom C09_000  carbon    -14.418297    -6.178501   -14.418297
atom C09_001  carbon    -14.418297    -6.178501     2.058603
atom C09_010  carbon    -14.418297    10.298399   -14.418297
atom C09_011  carbon    -14.418297    10.298399     2.058603
atom C09_100  carbon      2.058603    -6.178501   -14.418297
atom C09_101  carbon      2.058603    -6.178501     2.058603
atom C09_110  carbon      2.058603    10.298399   -14.418297
atom C09_111  carbon      2.058603    10.298399     2.058603
atom Si10_000 silicon   -12.358348    -4.118552   -16.478246
atom Si10_001 silicon   -12.358348    -4.118552    -0.001346
atom Si10_010 silicon   -12.358348    12.358348   -16.478246
atom Si10_011 silicon   -12.358348    12.358348    -0.001346
atom Si10_100 silicon     4.118552    -4.118552   -16.478246
atom Si10_101 silicon     4.118552    -4.118552    -0.001346
atom Si10_110 silicon     4.118552    12.358348   -16.478246
atom Si10_111 silicon     4.118552    12.358348    -0.001346
atom C10_000  carbon    -10.298399    -2.058603   -14.418297
atom C10_001  carbon    -10.298399    -2.058603     2.058603
atom C10_010  carbon    -10.298399    14.418297   -14.418297
atom C10_011  carbon    -10.298399    14.418297     2.058603
atom C10_100  carbon      6.178501    -2.058603   -14.418297
atom C10_101  carbon      6.178501    -2.058603     2.058603
atom C10_110  carbon      6.178501    14.418297   -14.418297
atom C10_111  carbon      6.178501    14.418297     2.058603
atom Si11_000 silicon   -16.478246    -4.118552   -12.358348
atom Si11_001 silicon   -16.478246    -4.118552     4.118552
atom Si11_010 silicon   -16.478246    12.358348   -12.358348
atom Si11_011 silicon   -16.478246    12.358348     4.118552
atom Si11_100 silicon    -0.001346    -4.118552   -12.358348
atom Si11_101 silicon    -0.001346    -4.118552     4.118552
atom Si11_110 silicon    -0.001346    12.358348   -12.358348
atom Si11_111 silicon    -0.001346    12.358348     4.118552
atom C11_000  carbon    -14.418297    -2.058603   -10.298399
atom C11_001  carbon    -14.418297    -2.058603     6.178501
atom C11_010  carbon    -14.418297    14.418297   -10.298399
atom C11_011  carbon    -14.418297    14.418297     6.178501
atom C11_100  carbon      2.058603    -2.058603   -10.298399
atom C11_101  carbon      2.058603    -2.058603     6.178501
atom C11_110  carbon      2.058603    14.418297   -10.298399
atom C11_111  carbon      2.058603    14.418297     6.178501
atom Si12_000 silicon   -12.358348    -8.238450   -12.358348
atom Si12_001 silicon   -12.358348    -8.238450     4.118552
atom Si12_010 silicon   -12.358348     8.238450   -12.358348
atom Si12_011 silicon   -12.358348     8.238450     4.118552
atom Si12_100 silicon     4.118552    -8.238450   -12.358348
atom Si12_101 silicon     4.118552    -8.238450     4.118552
atom Si12_110 silicon     4.118552     8.238450   -12.358348
atom Si12_111 silicon     4.118552     8.238450     4.118552
atom C12_000  carbon    -10.298399    -6.178501   -10.298399
atom C12_001  carbon    -10.298399    -6.178501     6.178501
atom C12_010  carbon    -10.298399    10.298399   -10.298399
atom C12_011  carbon    -10.298399    10.298399     6.178501
atom C12_100  carbon      6.178501    -6.178501   -10.298399
atom C12_101  carbon      6.178501    -6.178501     6.178501
atom C12_110  carbon      6.178501    10.298399   -10.298399
atom C12_111  carbon      6.178501    10.298399     6.178501
atom Si13_000 silicon   -16.478246    -8.238450    -8.238450
atom Si13_001 silicon   -16.478246    -8.238450     8.238450
atom Si13_010 silicon   -16.478246     8.238450    -8.238450
atom Si13_011 silicon   -16.478246     8.238450     8.238450
atom Si13_100 silicon    -0.001346    -8.238450    -8.238450
atom Si13_101 silicon    -0.001346    -8.238450     8.238450
atom Si13_110 silicon    -0.001346     8.238450    -8.238450
atom Si13_111 silicon    -0.001346     8.238450     8.238450
atom C13_000  carbon    -14.418297    -6.178501    -6.178501
atom C13_001  carbon    -14.418297    -6.178501    10.298399
atom C13_010  carbon    -14.418297    10.298399    -6.178501
atom C13_011  carbon    -14.418297    10.298399    10.298399
atom C13_100  carbon      2.058603    -6.178501    -6.178501
atom C13_101  carbon      2.058603    -6.178501    10.298399
atom C13_110  carbon      2.058603    10.298399    -6.178501
atom C13_111  carbon      2.058603    10.298399    10.298399
atom Si14_000 silicon   -12.358348    -4.118552    -8.238450
atom Si14_001 silicon   -12.358348    -4.118552     8.238450
atom Si14_010 silicon   -12.358348    12.358348    -8.238450
atom Si14_011 silicon   -12.358348    12.358348     8.238450
atom Si14_100 silicon     4.118552    -4.118552    -8.238450
atom Si14_101 silicon     4.118552    -4.118552     8.238450
atom Si14_110 silicon     4.118552    12.358348    -8.238450
atom Si14_111 silicon     4.118552    12.358348     8.238450
atom C14_000  carbon    -10.298399    -2.058603    -6.178501
atom C14_001  carbon    -10.298399    -2.058603    10.298399
atom C14_010  carbon    -10.298399    14.418297    -6.178501
atom C14_011  carbon    -10.298399    14.418297    10.298399
atom C14_100  carbon      6.178501    -2.058603    -6.178501
atom C14_101  carbon      6.178501    -2.058603    10.298399
atom C14_110  carbon      6.178501    14.418297    -6.178501
atom C14_111  carbon      6.178501    14.418297    10.298399
atom Si15_000 silicon   -16.478246    -4.118552    -4.118552
atom Si15_001 silicon   -16.478246    -4.118552    12.358348
atom Si15_010 silicon   -16.478246    12.358348    -4.118552
atom Si15_011 silicon   -16.478246    12.358348    12.358348
atom Si15_100 silicon    -0.001346    -4.118552    -4.118552
atom Si15_101 silicon    -0.001346    -4.118552    12.358348
atom Si15_110 silicon    -0.001346    12.358348    -4.118552
atom Si15_111 silicon    -0.001346    12.358348    12.358348
atom C15_000  carbon    -14.418297    -2.058603    -2.058603
atom C15_001  carbon    -14.418297    -2.058603    14.418297
atom C15_010  carbon    -14.418297    14.418297    -2.058603
atom C15_011  carbon    -14.418297    14.418297    14.418297
atom C15_100  carbon      2.058603    -2.058603    -2.058603
atom C15_101  carbon      2.058603    -2.058603    14.418297
atom C15_110  carbon      2.058603    14.418297    -2.058603
atom C15_111  carbon      2.058603    14.418297    14.418297
atom Si16_000 silicon   -12.358348    -8.238450    -4.118552
atom Si16_001 silicon   -12.358348    -8.238450    12.358348
atom Si16_010 silicon   -12.358348     8.238450    -4.118552
atom Si16_011 silicon   -12.358348     8.238450    12.358348
atom Si16_100 silicon     4.118552    -8.238450    -4.118552
atom Si16_101 silicon     4.118552    -8.238450    12.358348
atom Si16_110 silicon     4.118552     8.238450    -4.118552
atom Si16_111 silicon     4.118552     8.238450    12.358348
atom C16_000  carbon    -10.298399    -6.178501    -2.058603
atom C16_001  carbon    -10.298399    -6.178501    14.418297
atom C16_010  carbon    -10.298399    10.298399    -2.058603
atom C16_011  carbon    -10.298399    10.298399    14.418297
atom C16_100  carbon      6.178501    -6.178501    -2.058603
atom C16_101  carbon      6.178501    -6.178501    14.418297
atom C16_110  carbon      6.178501    10.298399    -2.058603
atom C16_111  carbon      6.178501    10.298399    14.418297
atom Si17_000 silicon    -8.238450   -16.478246   -16.478246
atom Si17_001 silicon    -8.238450   -16.478246    -0.001346
atom Si17_010 silicon    -8.238450    -0.001346   -16.478246
atom Si17_011 silicon    -8.238450    -0.001346    -0.001346
atom Si17_100 silicon     8.238450   -16.478246   -16.478246
atom Si17_101 silicon     8.238450   -16.478246    -0.001346
atom Si17_110 silicon     8.238450    -0.001346   -16.478246
atom Si17_111 silicon     8.238450    -0.001346    -0.001346
atom C17_000  carbon     -6.178501   -14.418297   -14.418297
atom C17_001  carbon     -6.178501   -14.418297     2.058603
atom C17_010  carbon     -6.178501     2.058603   -14.418297
atom C17_011  carbon     -6.178501     2.058603     2.058603
atom C17_100  carbon     10.298399   -14.418297   -14.418297
atom C17_101  carbon     10.298399   -14.418297     2.058603
atom C17_110  carbon     10.298399     2.058603   -14.418297
atom C17_111  carbon     10.298399     2.058603     2.058603
atom Si18_000 silicon    -4.118552   -12.358348   -16.478246
atom Si18_001 silicon    -4.118552   -12.358348    -0.001346
atom Si18_010 silicon    -4.118552     4.118552   -16.478246
atom Si18_011 silicon    -4.118552     4.118552    -0.001346
atom Si18_100 silicon    12.358348   -12.358348   -16.478246
atom Si18_101 silicon    12.358348   -12.358348    -0.001346
atom Si18_110 silicon    12.358348     4.118552   -16.478246
atom Si18_111 silicon    12.358348     4.118552    -0.001346
atom C18_000  carbon     -2.058603   -10.298399   -14.418297
atom C18_001  carbon     -2.058603   -10.298399     2.058603
atom C18_010  carbon     -2.058603     6.178501   -14.418297
atom C18_011  carbon     -2.058603     6.178501     2.058603
atom C18_100  carbon     14.418297   -10.298399   -14.418297
atom C18_101  carbon     14.418297   -10.298399     2.058603
atom C18_110  carbon     14.418297     6.178501   -14.418297
atom C18_111  carbon     14.418297     6.178501     2.058603
atom Si19_000 silicon    -8.238450   -12.358348   -12.358348
atom Si19_001 silicon    -8.238450   -12.358348     4.118552
atom Si19_010 silicon    -8.238450     4.118552   -12.358348
atom Si19_011 silicon    -8.238450     4.118552     4.118552
atom Si19_100 silicon     8.238450   -12.358348   -12.358348
atom Si19_101 silicon     8.238450   -12.358348     4.118552
atom Si19_110 silicon     8.238450     4.118552   -12.358348
atom Si19_111 silicon     8.238450     4.118552     4.118552
atom C19_000  carbon     -6.178501   -10.298399   -10.298399
atom C19_001  carbon     -6.178501   -10.298399     6.178501
atom C19_010  carbon     -6.178501     6.178501   -10.298399
atom C19_011  carbon     -6.178501     6.178501     6.178501
atom C19_100  carbon     10.298399   -10.298399   -10.298399
atom C19_101  carbon     10.298399   -10.298399     6.178501
atom C19_110  carbon     10.298399     6.178501   -10.298399
atom C19_111  carbon     10.298399     6.178501     6.178501
atom Si20_000 silicon    -4.118552   -16.478246   -12.358348
atom Si20_001 silicon    -4.118552   -16.478246     4.118552
atom Si20_010 silicon    -4.118552    -0.001346   -12.358348
atom Si20_011 silicon    -4.118552    -0.001346     4.118552
atom Si20_100 silicon    12.358348   -16.478246   -12.358348
atom Si20_101 silicon    12.358348   -16.478246     4.118552
atom Si20_110 silicon    12.358348    -0.001346   -12.358348
atom Si20_111 silicon    12.358348    -0.001346     4.118552
atom C20_000  carbon     -2.058603   -14.418297   -10.298399
atom C20_001  carbon     -2.058603   -14.418297     6.178501
atom C20_010  carbon     -2.058603     2.058603   -10.298399
atom C20_011  carbon     -2.058603     2.058603     6.178501
atom C20_100  carbon     14.418297   -14.418297   -10.298399
atom C20_101  carbon     14.418297   -14.418297     6.178501
atom C20_110  carbon     14.418297     2.058603   -10.298399
atom C20_111  carbon     14.418297     2.058603     6.178501
atom Si21_000 silicon    -8.238450   -16.478246    -8.238450
atom Si21_001 silicon    -8.238450   -16.478246     8.238450
atom Si21_010 silicon    -8.238450    -0.001346    -8.238450
atom Si21_011 silicon    -8.238450    -0.001346     8.238450
atom Si21_100 silicon     8.238450   -16.478246    -8.238450
atom Si21_101 silicon     8.238450   -16.478246     8.238450
atom Si21_110 silicon     8.238450    -0.001346    -8.238450
atom Si21_111 silicon     8.238450    -0.001346     8.238450
atom C21_000  carbon     -6.178501   -14.418297    -6.178501
atom C21_001  carbon     -6.178501   -14.418297    10.298399
atom C21_010  carbon     -6.178501     2.058603    -6.178501
atom C21_011  carbon     -6.178501     2.058603    10.298399
atom C21_100  carbon     10.298399   -14.418297    -6.178501
atom C21_101  carbon     10.298399   -14.418297    10.298399
atom C21_110  carbon     10.298399     2.058603    -6.178501
atom C21_111  carbon     10.298399     2.058603    10.298399
atom Si22_000 silicon    -4.118552   -12.358348    -8.238450
atom Si22_001 silicon    -4.118552   -12.358348     8.238450
atom Si22_010 silicon    -4.118552     4.118552    -8.238450
atom Si22_011 silicon    -4.118552     4.118552     8.238450
atom Si22_100 silicon    12.358348   -12.358348    -8.238450
atom Si22_101 silicon    12.358348   -12.358348     8.238450
atom Si22_110 silicon    12.358348     4.118552    -8.238450
atom Si22_111 silicon    12.358348     4.118552     8.238450
atom C22_000  carbon     -2.058603   -10.298399    -6.178501
atom C22_001  carbon     -2.058603   -10.298399    10.298399
atom C22_010  carbon     -2.058603     6.178501    -6.178501
atom C22_011  carbon     -2.058603     6.178501    10.298399
atom C22_100  carbon     14.418297   -10.298399    -6.178501
atom C22_101  carbon     14.418297   -10.298399    10.298399
atom C22_110  carbon     14.418297     6.178501    -6.178501
atom C22_111  carbon     14.418297     6.178501    10.298399
atom Si23_000 silicon    -8.238450   -12.358348    -4.118552
atom Si23_001 silicon    -8.238450   -12.358348    12.358348
atom Si23_010 silicon    -8.238450     4.118552    -4.118552
atom Si23_011 silicon    -8.238450     4.118552    12.358348
atom Si23_100 silicon     8.238450   -12.358348    -4.118552
atom Si23_101 silicon     8.238450   -12.358348    12.358348
atom Si23_110 silicon     8.238450     4.118552    -4.118552
atom Si23_111 silicon     8.238450     4.118552    12.358348
atom C23_000  carbon     -6.178501   -10.298399    -2.058603
atom C23_001  carbon     -6.178501   -10.298399    14.418297
atom C23_010  carbon     -6.178501     6.178501    -2.058603
atom C23_011  carbon     -6.178501     6.178501    14.418297
atom C23_100  carbon     10.298399   -10.298399    -2.058603
atom C23_101  carbon     10.298399   -10.298399    14.418297
atom C23_110  carbon     10.298399     6.178501    -2.058603
atom C23_111  carbon     10.298399     6.178501    14.418297
atom Si24_000 silicon    -4.118552   -16.478246    -4.118552
atom Si24_001 silicon    -4.118552   -16.478246    12.358348
atom Si24_010 silicon    -4.118552    -0.001346    -4.118552
atom Si24_011 silicon    -4.118552    -0.001346    12.358348
atom Si24_100 silicon    12.358348   -16.478246    -4.118552
atom Si24_101 silicon    12.358348   -16.478246    12.358348
atom Si24_110 silicon    12.358348    -0.001346    -4.118552
atom Si24_111 silicon    12.358348    -0.001346    12.358348
atom C24_000  carbon     -2.058603   -14.418297    -2.058603
atom C24_001  carbon     -2.058603   -14.418297    14.418297
atom C24_010  carbon     -2.058603     2.058603    -2.058603
atom C24_011  carbon     -2.058603     2.058603    14.418297
atom C24_100  carbon     14.418297   -14.418297    -2.058603
atom C24_101  carbon     14.418297   -14.418297    14.418297
atom C24_110  carbon     14.418297     2.058603    -2.058603
atom C24_111  carbon     14.418297     2.058603    14.418297
atom Si25_000 silicon    -8.238450    -8.238450   -16.478246
atom Si25_001 silicon    -8.238450    -8.238450    -0.001346
atom Si25_010 silicon    -8.238450     8.238450   -16.478246
atom Si25_011 silicon    -8.238450     8.238450    -0.001346
atom Si25_100 silicon     8.238450    -8.238450   -16.478246
atom Si25_101 silicon     8.238450    -8.238450    -0.001346
atom Si25_110 silicon     8.238450     8.238450   -16.478246
atom Si25_111 silicon     8.238450     8.238450    -0.001346
atom C25_000  carbon     -6.178501    -6.178501   -14.418297
atom C25_001  carbon     -6.178501    -6.178501     2.058603
atom C25_010  carbon     -6.178501    10.298399   -14.418297
atom C25_011  carbon     -6.178501    10.298399     2.058603
atom C25_100  carbon     10.298399    -6.178501   -14.418297
atom C25_101  carbon     10.298399    -6.178501     2.058603
atom C25_110  carbon     10.298399    10.298399   -14.418297
atom C25_111  carbon     10.298399    10.298399     2.058603
atom Si26_000 silicon    -4.118552    -4.118552   -16.478246
atom Si26_001 silicon    -4.118552    -4.118552    -0.001346
atom Si26_010 silicon    -4.118552    12.358348   -16.478246
atom Si26_011 silicon    -4.118552    12.358348    -0.001346
atom Si26_100 silicon    12.358348    -4.118552   -16.478246
atom Si26_101 silicon    12.358348    -4.118552    -0.001346
atom Si26_110 silicon    12.358348    12.358348   -16.478246
atom Si26_111 silicon    12.358348    12.358348    -0.001346
atom C26_000  carbon     -2.058603    -2.058603   -14.418297
atom C26_001  carbon     -2.058603    -2.058603     2.058603
atom C26_010  carbon     -2.058603    14.418297   -14.418297
atom C26_011  carbon     -2.058603    14.418297     2.058603
atom C26_100  carbon     14.418297    -2.058603   -14.418297
atom C26_101  carbon     14.418297    -2.058603     2.058603
atom C26_110  carbon     14.418297    14.418297   -14.418297
atom C26_111  carbon     14.418297    14.418297     2.058603
atom Si27_000 silicon    -8.238450    -4.118552   -12.358348
atom Si27_001 silicon    -8.238450    -4.118552     4.118552
atom Si27_010 silicon    -8.238450    12.358348   -12.358348
atom Si27_011 silicon    -8.238450    12.358348     4.118552
atom Si27_100 silicon     8.238450    -4.118552   -12.358348
atom Si27_101 silicon     8.238450    -4.118552     4.118552
atom Si27_110 silicon     8.238450    12.358348   -12.358348
atom Si27_111 silicon     8.238450    12.358348     4.118552
atom C27_000  carbon     -6.178501    -2.058603   -10.298399
atom C27_001  carbon     -6.178501    -2.058603     6.178501
atom C27_010  carbon     -6.178501    14.418297   -10.298399
atom C27_011  carbon     -6.178501    14.418297     6.178501
atom C27_100  carbon     10.298399    -2.058603   -10.298399
atom C27_101  carbon     10.298399    -2.058603     6.178501
atom C27_110  carbon     10.298399    14.418297   -10.298399
atom C27_111  carbon     10.298399    14.418297     6.178501
atom Si28_000 silicon    -4.118552    -8.238450   -12.358348
atom Si28_001 silicon    -4.118552    -8.238450     4.118552
atom Si28_010 silicon    -4.118552     8.238450   -12.358348
atom Si28_011 silicon    -4.118552     8.238450     4.118552
atom Si28_100 silicon    12.358348    -8.238450   -12.358348
atom Si28_101 silicon    12.358348    -8.238450     4.118552
atom Si28_110 silicon    12.358348     8.238450   -12.358348
atom Si28_111 silicon    12.358348     8.238450     4.118552
atom C28_000  carbon     -2.058603    -6.178501   -10.298399
atom C28_001  carbon     -2.058603    -6.178501     6.178501
atom C28_010  carbon     -2.058603    10.298399   -10.298399
atom C28_011  carbon     -2.058603    10.298399     6.178501
atom C28_100  carbon     14.418297    -6.178501   -10.298399
atom C28_101  carbon     14.418297    -6.178501     6.178501
atom C28_110  carbon     14.418297    10.298399   -10.298399
atom C28_111  carbon     14.418297    10.298399     6.178501
atom Si29_000 silicon    -8.238450    -8.238450    -8.238450
atom Si29_001 silicon    -8.238450    -8.238450     8.238450
atom Si29_010 silicon    -8.238450     8.238450    -8.238450
atom Si29_011 silicon    -8.238450     8.238450     8.238450
atom Si29_100 silicon     8.238450    -8.238450    -8.238450
atom Si29_101 silicon     8.238450    -8.238450     8.238450
atom Si29_110 silicon     8.238450     8.238450    -8.238450
atom Si29_111 silicon     8.238450     8.238450     8.238450
atom C29_000  carbon     -6.178501    -6.178501    -6.178501
atom C29_001  carbon     -6.178501    -6.178501    10.298399
atom C29_010  carbon     -6.178501    10.298399    -6.178501
atom C29_011  carbon     -6.178501    10.298399    10.298399
atom C29_100  carbon     10.298399    -6.178501    -6.178501
atom C29_101  carbon     10.298399    -6.178501    10.298399
atom C29_110  carbon     10.298399    10.298399    -6.178501
atom C29_111  carbon     10.298399    10.298399    10.298399
atom Si30_000 silicon    -4.118552    -4.118552    -8.238450
atom Si30_001 silicon    -4.118552    -4.118552     8.238450
atom Si30_010 silicon    -4.118552    12.358348    -8.238450
atom Si30_011 silicon    -4.118552    12.358348     8.238450
atom Si30_100 silicon    12.358348    -4.118552    -8.238450
atom Si30_101 silicon    12.358348    -4.118552     8.238450
atom Si30_110 silicon    12.358348    12.358348    -8.238450
atom Si30_111 silicon    12.358348    12.358348     8.238450
atom C30_000  carbon     -2.058603    -2.058603    -6.178501
atom C30_001  carbon     -2.058603    -2.058603    10.298399
atom C30_010  carbon     -2.058603    14.418297    -6.178501
atom C30_011  carbon     -2.058603    14.418297    10.298399
atom C30_100  carbon     14.418297    -2.058603    -6.178501
atom C30_101  carbon     14.418297    -2.058603    10.298399
atom C30_110  carbon     14.418297    14.418297    -6.178501
atom C30_111  carbon     14.418297    14.418297    10.298399
atom Si31_000 silicon    -8.238450    -4.118552    -4.118552
atom Si31_001 silicon    -8.238450    -4.118552    12.358348
atom Si31_010 silicon    -8.238450    12.358348    -4.118552
atom Si31_011 silicon    -8.238450    12.358348    12.358348
atom Si31_100 silicon     8.238450    -4.118552    -4.118552
atom Si31_101 silicon     8.238450    -4.118552    12.358348
atom Si31_110 silicon     8.238450    12.358348    -4.118552
atom Si31_111 silicon     8.238450    12.358348    12.358348
atom C31_000  carbon     -6.178501    -2.058603    -2.058603
atom C31_001  carbon     -6.178501    -2.058603    14.418297
atom C31_010  carbon     -6.178501    14.418297    -2.058603
atom C31_011  carbon     -6.178501    14.418297    14.418297
atom C31_100  carbon     10.298399    -2.058603    -2.058603
atom C31_101  carbon     10.298399    -2.058603    14.418297
atom C31_110  carbon     10.298399    14.418297    -2.058603
atom C31_111  carbon     10.298399    14.418297    14.418297
atom Si32_000 silicon    -4.118552    -8.238450    -4.118552
atom Si32_001 silicon    -4.118552    -8.238450    12.358348
atom Si32_010 silicon    -4.118552     8.238450    -4.118552
atom Si32_011 silicon    -4.118552     8.238450    12.358348
atom Si32_100 silicon    12.358348    -8.238450    -4.118552
atom Si32_101 silicon    12.358348    -8.238450    12.358348
atom Si32_110 silicon    12.358348     8.238450    -4.118552
atom Si32_111 silicon    12.358348     8.238450    12.358348
atom C32_000  carbon     -2.058603    -6.178501    -2.058603
atom C32_001  carbon     -2.058603    -6.178501    14.418297
atom C32_010  carbon     -2.058603    10.298399    -2.058603
atom C32_011  carbon     -2.058603    10.298399    14.418297
atom C32_100  carbon     14.418297    -6.178501    -2.058603
atom C32_101  carbon     14.418297    -6.178501    14.418297
atom C32_110  carbon     14.418297    10.298399    -2.058603
atom C32_111  carbon     14.418297    10.298399    14.418297
gs.i
Qbox input file for the ground state calculation (attachment:gs.i)
set nrowmax 256
sic512.i
set ecut 35
set wf_dyn PSD
randomize_wf
set scf_tol 1.e-8
run -atomic_density 0 50 10
save gs.xml

Results

<etotal> -2477.46100070 </etotal>

Measured performance

ANL BG/Q (Mira) 256 nodes/4 threads/2048 tasks (8 tasks/node)/nrowmax=256
<timing name="iteration" min=" 265.339" max=" 266.420"/>
ANL BG/Q (Mira) 256 nodes/4 threads/2048 tasks (8 tasks/node)/nrowmax=128
<timing name="iteration" min=" 173.412" max=" 174.281"/>
ANL BG/Q (Mira) 512 nodes/4 threads/4096 tasks (8 tasks/node)/nrowmax=256
<timing name="iteration" min=" 93.769" max=" 94.854"/>
NERSC Cori (Cray-XC40) 64 nodes/4 threads/512 tasks (8 tasks/node)/nrowmax=128
<timing name="iteration" min="61.740" max="61.748"/> output file (attachment:gs64n-128x4x4.r), job script (attachment:gs64n-128x4x4)
Last modified at 2017-07-12T04:41:04Z Last modified on 2017-07-12T04:41:04Z

Attachments (4)

Download all attachments as: .zip