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9?: Originally posted by jpchou at 2015-03-23 04:44:46
????_???@??????????????r???§Ø???N
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????????????????~?@?e?`??????????

1. ?????????? VASP ???????~?a?? WAVECAR
2. ???@?? WAVECAR?????????????
   ????????? DOS?????? ...

???????????N????????? VASP??????N???Gamma version VASP????
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11Â¥2015-05-22 09:43:14
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jpchou

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11?: Originally posted by ?????? at 2015-05-22 09:43:14
???????????N????????? VASP??????N???Gamma version VASP????...

vasp ???????g?r?o?? makefile ??????????????????§«n???§Ó??????

1. Complex version (OUTCAR ?????§¦????? complex ??????)
    ?????????·Ú??????·Ú
    makefile ??o?????????
    ???????????r
    ?????¡ã??? 5.3.5 (updated on Tuesday, 01 April 2014)

2. Gamma version (OUTCAR ????§¦????? gamma-only)
    ?m??? KPOINTS ?? 1x1x1 ????y
    ??????? complex version ????

3. non-collinear version
   ???? non-collinear effect ?r
   ??????? complex version VASP ?? gamma version
   ??????@?N

4. vtst version
    UT Austin ?? Henkelman group ???_?l
    ????? CNEB, Dimer, Lanczos ...
    ???????????W?????d source code ???M VASP ???????
    http://theory.cm.utexas.edu/vtsttools/download.html

5. GPU version
    ????? GPU ??
    ???? group ?_?l????
    ??~ ?????????
http://on-demand.gputechconf.com ... rated-with-GPUs.pdf
http://on-demand.gputechconf.com ... -wave-dft-codes.pdf
http://onlinelibrary.wiley.com/d ... 7595C90BD133.f02t01

6. ????
12Â¥2015-05-22 15:44:37
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ǰÌïÇì´Î

ľ³æ (ÖøÃûдÊÖ)

???????:
12?: Originally posted by jpchou at 2015-05-22 15:44:37
vasp ???????g?r?o?? makefile ??????????????????§«n???§Ó??????

1. Complex version (OUTCAR ?????§¦????? complex ??????)
    ?????????·Ú??????·Ú
    makefile ??o?????????
    ?? ...

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????????????w???????????????fvasp????@?N??·Ú????
?????????
³¤Ç¹Ò»ºá»¨Æ®Á㣬ËÉ·ç×·Ô°éÎÒÐС£ÎÞË«È˼äÊÀÈçÃΣ¬ÇãÆæÍòÊÀÓÀÁôÃû¡£
13Â¥2015-05-23 11:31:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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