[Pw_forum] how to add hydrostatic pressure on 2D mono-layer MoS2
plgong at theory.issp.ac.cn
Tue Feb 17 05:31:56 CET 2015
I have try to set "press = 100kbar" on bulk MoS2, and it sucess; I can find the press in xx, yy and zz directions is the same. However, when I add pressure on 2D MoS2, many errors or strange results happen. For example,
1. Error in routine ggen (41074):
too many g-vectors
2. the press has not been added judging from the outfile, even though it has fininshed without err.
Who can help me solve it? Or give me some suggestion on adding press on 2D materials.
P. L. Gong
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: plgong at theory.issp.ac.cn
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