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zh11111

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ÒýÓûØÌû:
3Â¥: Originally posted by pangrui1985 at 2015-03-21 20:42:58
number of k-points has changed, file:   172 present:     1

ÄãKµãÉèµÄÓÐÎÊÌâßÂ...

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Automatic mesh
0
Gamma
7    7    7
0    0    0
  ÔÚ½ÓÏÂÀ´¼ÆËãpartial charge µÄ¼ÆËãÖУ¬ÎÒÏëËãÏ´ø±ßÔÚGMµãµÄµçºÉÃܶȡ£·ÂÕÕ http://blog.sciencenet.cn/blog-449511-490727.html Õâ¸öÌû×ӵķ½·¨ÉèÖõÄkpoints¡£
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4Â¥2015-03-21 22:27:36
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zh11111

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ÄãºÃ ÎÒÔÚËãpartial chargeʱҲÓöµ½ÁËÎÊÌ⣺ÔÚ×ÔÇ¢¼ÆËãµÃµ½CHGCAR WAVECARºó ½øÐÐpartial charge¼ÆËã¡£ÊäÈë
INCAR :INCAR: ISTART=1 ICHARG=11 ENCUT=400 NSW=0 LCHAG=.TRUE. ISPIN=2
         LPARD=.TRUE. IBAND=80 81 NBMOD=2 KPUSE=1 LSEPB=.TRUE. LSEPK=.TRUE.
KPOINTS:  k-points along high symmetry lines
                     1
                 Reciprocal
                 0.000000  0.000000  0.000000  1.00
Ìá½»ÈÎÎñºó´íÎóÌáʾ£º LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
  number of k-points has changed, file:   172 present:     1
  trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(           1 )
reading WAVECAR
ERROR: while reading WAVECAR, plane wave coefficients changed       18395
---
2Â¥2015-03-21 13:35:08
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pangrui1985

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ÒýÓûØÌû:
2Â¥: Originally posted by zh11111 at 2015-03-21 13:35:08
ÄãºÃ ÎÒÔÚËãpartial chargeʱҲÓöµ½ÁËÎÊÌ⣺ÔÚ×ÔÇ¢¼ÆËãµÃµ½CHGCAR WAVECARºó ½øÐÐpartial charge¼ÆËã¡£ÊäÈë
INCAR :INCAR: ISTART=1 ICHARG=11 ENCUT=400 NSW=0 LCHAG=.TRUE. ISPIN=2
         LPARD=.TRUE. IBAN ...

number of k-points has changed, file:   172 present:     1

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3Â¥2015-03-21 20:42:58
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pangrui1985

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by zh11111 at 2015-03-21 22:27:36
ÕâÊÇÎÒ×ÔÇ¢¼ÆËãµÄkpoints£º
Automatic mesh
0
Gamma
7    7    7
0    0    0
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5Â¥2015-03-21 23:32:15
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