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cj4566

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[ÇóÖú] pwscf¼ÆËãintegrated charge³ö´í¼°²»ÊÕÁ²

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WARNING: integrated charge=  1826.40000000, expected=  1827.00000000

ÿһ´ÎiterationºóÃæ¶¼ÓÐÕâwarning£¬µ«ÊÇÕý³£¼ÆËãÖ±µ½Íê³É100´Îiteration£¬×îºóÏÔʾûÊÕÁ²£¬´ó¼Ò°ïÎÒ¿´¿´°¡
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping

ÎÒµÄÊäÈëÎļþ£º
&CONTROL
                 calculation  = 'relax',
                 restart_mode = 'from_scratch',
                 prefix       = "ZnO-533-dye.rx",
                 pseudo_dir   = "/pkg/suse11/quantum/5.0/pseudo",
                 outdir       = "/home/n7388683/QE/tmp",                 
/
&SYSTEM
                       ibrav = 8,
                   celldm(1) = 30.77419871526555,
                   celldm(2) = 0.9614369051274179,
                   celldm(3) = 2.76327909118821,
                         nat = 244,
                        ntyp = 6,
                     ecutwfc = 25,
                     ecutrho = 250,
/
&ELECTRONS
                 conv_thr    = 1.D-6,
                 mixing_beta = 0.6,
/
&IONS
                ion_dynamics = 'bfgs',           
/
ATOMIC_SPECIES
   Zn   65.3799972534  Zn.pbe-van.UPF
    O   15.9989995956  O.pbe-van_ak.UPF
    C   12.0109996796  C.pbe-van_bm.UPF
    H    1.0080000162  H.pbe-van_ak.UPF
    N   14.0069999695  N.pbe-van_ak.UPF
    S   32.0600013733  S.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
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K_POINTS automatic
  1 1 1   0 0 0

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huazhorg

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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-07-22 16:16:00
ÒýÓûØÌû:
3Â¥: Originally posted by cj4566 at 2012-07-22 14:10:50
grep Total outfileÊÇÔõôÓõİ¡   µç×ÓÊý²»¶ÔΪʲôҪ¿´Á¦µÄ±ä»¯ÄØ£¿£¿...

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4Â¥2012-07-22 14:33:25
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huazhorg

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sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-07-21 16:53:28
cj4566: ½ð±Ò+5 2012-07-23 07:03:56
cj4566: ½ð±Ò+5 2012-07-23 07:13:02
Äãgrep Total outfile¿´¿´Á¦µÄ±ä»¯Ç÷ÊÆ
2Â¥2012-07-21 16:48:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj4566

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by huazhorg at 2012-07-21 16:48:54
Äãgrep Total outfile¿´¿´Á¦µÄ±ä»¯Ç÷ÊÆ

grep Total outfileÊÇÔõôÓõİ¡   µç×ÓÊý²»¶ÔΪʲôҪ¿´Á¦µÄ±ä»¯ÄØ£¿£¿
3Â¥2012-07-22 14:10:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj4566

ľ³æ (ÕýʽдÊÖ)

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