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jmlv
½ð³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 50 (СѧÉú)
- ½ð±Ò: 4640.2
- É¢½ð: 20
- ºì»¨: 6
- Ìû×Ó: 1357
- ÔÚÏß: 129Сʱ
- ³æºÅ: 83527
- ×¢²á: 2005-07-30
- ÐÔ±ð: GG
- רҵ: ´ß»¯»¯Ñ§
5Â¥2014-03-11 23:23:43
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For single atom, gamma point is enough! For the box, you can use 7*8*9 to break the symmetry. For more detail information, you can refer to the manual of vasp. https://www.vasp.at/vasp-workshop/slides/handsonI.pdf Be carefull: Do not learn some bad habits when you start to learn how to do calculations! |

2Â¥2014-03-11 20:02:05
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As to the He element, ENMAX = 478.896 , you do not need so high cut off energy for ECUT=650, By the way, SIGMA = 0.01 is good for moleculars |

3Â¥2014-03-11 20:29:26
jmlv
½ð³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 50 (СѧÉú)
- ½ð±Ò: 4640.2
- É¢½ð: 20
- ºì»¨: 6
- Ìû×Ó: 1357
- ÔÚÏß: 129Сʱ
- ³æºÅ: 83527
- ×¢²á: 2005-07-30
- ÐÔ±ð: GG
- רҵ: ´ß»¯»¯Ñ§
4Â¥2014-03-11 23:12:16














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