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zh11111

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[ÇóÖú] VASP¼ÆËãpartial chargeÈÎÎñʱ¼ÆËã³ö´í£º plane wave coefficients changed ÒÑÓÐ1È˲ÎÓë

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1. Ê×ÏÈ×ÔÇ¢¼ÆË㣺
INCAR: ISTART=0 ICHARG=2  ENCUT=400 NSW=0 ISMEAR=-5 LCHAG=.TRUE. LWAVE=.TRUE.  ISPIN=2
KPOINTS: Automatic mesh
                 0
               Gamma
             7    7    7
             0    0    0
  µÃµ½CHGCAR ÓëWAVECAR
  2. ½Ó×ÅÒª¼ÆËã´ø±ßÔÚGMµãµÄµçºÉÃܶȣº
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»ÈÎÎñºó³ö´í£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
  Çë¸÷λ¸ßÊÖ½â»ó£¬ÔÚϲ»Ê¤¸Ð¼¤£¡£¡£¡
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jpchou

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ljw4010: ½ð±Ò+2, лл½»Á÷£¡ 2015-03-27 20:29:12
???????:
5?: Originally posted by zh11111 at 2015-03-23 17:07:40
??????????????KPOINTS?????????
Automatic mesh
0
Gamma
1    1    1
0    0    0...

????
????????§­]?§Ú????? VASP ???§«n
????????z?????????? OUTCAR ??????
?????????@?????
vasp.5.3.5 31Mar14 (build Aug 11 2014 13:13:25) complex
??????? complex ?????????????? VASP
????????????}?? OUTCAR
???????????F???@??????
vasp.5.3.5 31Mar14 (build Jan 01 2015 20:08:39) gamma-only  
???? gamma-only ????????? gamma version VASP

???????
?????????_??v??
??????? gamma VASP ??x complex VASP ?? WAVECAR
WAVECAR coefficient ?????
??????F?@?e?`??
ERROR: while reading WAVECAR, plane wave coefficients changed       18395

ps. ERROR: while reading WAVECAR, plane wave coefficients changed       18395 ?@?§Ö?????
     ?????????????~ ??s?? 36790
     ????
6Â¥2015-03-23 17:42:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

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liliangfang: ½ð±Ò+1, лл½»Á÷ 2015-03-24 07:46:50
ÄãÊDz»ÊÇÔÚµÚ¶þ²½óE•rÓÃÁË gamma version VASP?
ÓÃÕý³£°æ±¾µÄ‘ªÔ“¾Í¿ÉÒÔ°É
2Â¥2015-03-22 05:35:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zh11111

Òø³æ (ÕýʽдÊÖ)

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ÒýÓûØÌû:
2Â¥: Originally posted by jpchou at 2015-03-22 05:35:41
ÄãÊDz»ÊÇÔÚµÚ¶þ²½óE•rÓÃÁË gamma version VASP?
ÓÃÕý³£°æ±¾µÄ‘ªÔ“¾Í¿ÉÒÔ°É

ÕâÊÇÎÒ×ÔÇ¢¼ÆËãµÄkpoints£º
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¡£
  Äú¾õµÃÎÒÓ¦¸ÃÈçºÎÐÞ¸Äkpoints£¿Ð»Ð»£¡
---
3Â¥2015-03-22 08:14:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by zh11111 at 2015-03-22 08:14:27
ÕâÊÇÎÒ×ÔÇ¢¼ÆËãµÄkpoints£º
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 ...

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