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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » Partial charge density报错
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木虫 (著名写手)
???????:
9?: Originally posted by jpchou at 2015-03-23 04:44:46
????_???@??????????????r???ж???N
??????????
????????????????~?@?e?`??????????

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

???????????N????????? VASP??????N???Gamma version VASP????
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长枪一横花飘零，松风追月伴我行。无双人间世如梦，倾奇万世永留名。
11楼2015-05-22 09:43:14
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jpchou

专家顾问 (著名写手)
???????:
11?: Originally posted by ?????? at 2015-05-22 09:43:14
???????????N????????? VASP??????N???Gamma version VASP????...

vasp ???????g?r?o?? makefile ??????????????????Йn???в??????

1. Complex version (OUTCAR ?????Е????? complex ??????)
    ?????????汾??????汾
    makefile ??o?????????
    ???????????r
    ?????°??? 5.3.5 (updated on Tuesday, 01 April 2014)

2. Gamma version (OUTCAR ????Е????? 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. ????
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12楼2015-05-22 15:44:37
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前田庆次

木虫 (著名写手)
???????:
12?: Originally posted by jpchou at 2015-05-22 15:44:37
vasp ???????g?r?o?? makefile ??????????????????Йn???в??????

1. Complex version (OUTCAR ?????Е????? complex ??????)
    ?????????汾??????汾
    makefile ??o?????????
    ?? ...

???????????
????????????w???????????????fvasp????@?N??汾????
?????????
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长枪一横花飘零，松风追月伴我行。无双人间世如梦，倾奇万世永留名。
13楼2015-05-23 11:31:59
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莲子子

新虫 (初入文坛)
楼主这个问题解决了吗，我也遇到了，不知道该怎么办

发自小木虫Android客户端
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14楼2017-06-09 17:10:13
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