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Áí¸½input
&system
     ibrav=11
     celldm(1)=8.653,
     celldm(2)=1.157
     celldm(3)=0.655,
     nat=10, ntyp=2
     ecutwfc=60
     ecutrho=720
     occupations='smearing', smearing='methfessel-paxton', degauss=0.03
     la2F =.true.
/
&electrons
     conv_thr= 1.0d-9
     mixing_beta = 0.7
/
ATOMIC_SPECIES
Fe 55.845 Fe.blyp-sp-van.UPF
B  10.811 B.blyp-n-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Fe   0.0000000000000000   0.0000000000000000   0.0000000000000000
Fe   0.5000000000000000   0.4999999999999999   0.5000000000000000
  B   0.2486999928951263   0.3122999966144565  -0.0000000000000001
  B  -0.2486999928951263  -0.3122999966144565  -0.0000000000000001
  B   0.2513000071048737   0.8122999966144565   0.5000000000000000
  B   0.7486999928951265   0.1877000033855435   0.5000000000000001
  B   0.3411000072956085   0.1263000071048737   0.4999999999999999
  B  -0.3411000072956085  -0.1263000071048737   0.5000000000000000
  B   0.1588999927043915   0.6263000071048736   0.0000000000000000
  B   0.8411000072956086   0.3736999928951263   0.0000000000000000
K_POINTS {automatic}
16 16 28 0 0 0
2Â¥2013-11-20 22:13:31
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dx0620: ½ð±Ò+7, ¡ï¡ï¡ïºÜÓаïÖú 2013-11-25 10:29:02
dx0620: ½ð±Ò+3, ¡ï¡ï¡ïºÜÓаïÖú 2013-11-25 14:32:29
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3Â¥: Originally posted by superdonnie at 2013-11-25 09:34:24
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superdonnie

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4Â¥: Originally posted by dx0620 at 2013-11-25 10:28:09
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5Â¥: Originally posted by superdonnie at 2013-11-25 12:33:03
ÎÒûÓùýmaterials studio£¬²»ÏþµÃÊÇ·ñÄÜ´ÓÄÇÀïÃæÖ±½Ó¿´£¨Äܲ»ÄÜÖ±½ÓÓÿ϶¨Ò²È¡¾öÓÚÄãÔÚQEµÄinputÀïµÄ¾ßÌåÉèÖã©£¬²»¹ýÖÁÉÙ¿ÉÒÔ×÷Ϊһ¸ö²Î¿¼µÄ¡£ ibrav¾ßÌåÔõôȡ»¹Òª¿´¾ßÌåÇé¿ö£¬¶øÇÒ¿ÉÄÜÐÔÍùÍù²»Ö¹Ò»ÖÖ¡£±ÈÈçÕâÀï ...

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dx0620

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5Â¥: Originally posted by superdonnie at 2013-11-25 12:33:03
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superdonnie

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7Â¥: Originally posted by dx0620 at 2013-11-25 15:14:38
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8Â¥: Originally posted by superdonnie at 2013-11-25 18:53:16
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superdonnie

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9Â¥: Originally posted by dx0620 at 2013-11-25 19:43:11
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