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[ÇóÖú] QE¼ÆËãMgB2µÄÉù×ӯף¬Éù×ÓµÄÈí»¯ÏÖÏó ÒÑÓÐ1È˲ÎÓë

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&control
    calculation='scf'
    restart_mode='from_scratch',
    !pseudo_dir='directory where pseudopotentials are stored/',
    !outdir='directory where large files are written/'
    pseudo_dir='./'
    outdir='./tmp'
    prefix='PHMgB2'
    tstress=.true.
    tprnfor=.true.
/
&system   
    ibrav=4,celldm(1)=5.8013,celldm(2)=5.8013,celldm(3)=1.14488,
    nat=3,
    ntyp=2,
    ecutwfc=60,
    ecutrho=480,
    occupations='smearing', smearing='mp', degauss=0.01
/
&electrons
    diagonalization='david'
    conv_thr=1.0d-8
    mixing_beta=0.7
/
ATOMIC_SPECIES
Mg  24.3050  Mg.pz-n-vbc.UPF
B   10.811  B.pz-bhs.UPF
ATOMIC_POSITIONS {crystal}
  Mg  -0.0000000050616800  0.0000000000000088  0.0000000000000476
  B    0.3333333201942207  0.6666666660819658  0.5000000000000511
  B    0.6666666548674568  0.3333333339180254  0.4999999999999015
K_POINTS {automatic}
10 10 10 0 0 0

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Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by y1ding at 2016-04-18 21:19:00
Äã°ÑphµÄÊäÈëÎļþÒ²Ìù³öÀ´
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      1 Phonons for MgB2
      2  &inputph
      3   tr2_ph=1.0d-14,
      4   amass(1)=24.3050, amass(2)=10.811,
      5   prefix='PHMgB2',
      6   ldisp=.true.,
      7   trans=.true.,
      8   outdir='./tmp',
      9   fildyn='MgB2.dyn',
     10   nq1=5,
     11   nq2=5,
     12   nq3=5,
     13  /
ÏÂÃæÊÇq2rÎļþÄÚÈÝ£º
      1 Phonons for MgB2
      2  &input
      3   fildyn='MgB2.dyn', flfrc='PHMgB2.fc', zasr='simple'
      4  /
ÏÂÃæÊÇmatdynÎļþÄÚÈÝ£º
      1  &input
      2             asr='simple', amass(1)=24.3050, amass(2)=10.811,
      3                   flfrc='PHMgB2.fc', flfrq='PHMgB2.freq', dos=.false.
      4                       /
      5  101
      6   0.000000  0.000000  0.000000  1.00
      7   0.000000  0.025000  0.000000  1.00
      8   0.000000  0.050000  0.000000  1.00
      9   0.000000  0.075000  0.000000  1.00
     10   0.000000  0.100000  0.000000  1.00
7Â¥2016-04-18 22:30:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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magicmonk

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2Â¥2016-04-16 13:14:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by magicmonk at 2016-04-16 13:14:24
×îºÃ¸ø³öÎÄÏ׳ö´¦

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  • ¸½¼þ 1 : Éù×Ó.pdf
  • 2016-04-16 17:32:13, 181.86 K
3Â¥2016-04-16 17:32:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

y1ding

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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·Æ¶¥¶¥: ½ð±Ò+2 2016-04-18 21:14:26
1. conv_thr=1.0d-8  Õâ¸öÊÔÒ»ÏÂ1.0d-10
2. »»Ò»Ï Õâ¸öÊÆ B.pz-bhs.UPF
4Â¥2016-04-16 19:18:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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