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[求助]
QE计算PDOS如果用的是模守恒贋势算不了PDOS吗？还是projwfc.x要设置什么？ 已有1人参与
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计算用模守恒贋势，在用projwfc.x跑PDOS时会出现下面的错误，上网查了有人说是模守恒贋QE没办法做PDOS，可是我查了文献文献中有人用QE跑出来了PDOS图啊，这就矛盾了，感觉很奇怪，是要设置什么东西吗？还是说模守恒没法算PDOS？希望有大佬帮忙解答一下！ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine do_projwfc (1): Cannot project on zero atomic wavefunctions! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine do_projwfc (1): Cannot project on zero atomic wavefunctions! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... |
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竹雨_朝颜: 回帖置顶 2020-03-09 19:18:11
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这个位置https://github.com/pipidog/ONCVPSP的ONCV赝势已经有PP_PSWFC定义，是可以算PDOS的。 |
4楼2020-03-07 17:19:11
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The projection of the calculated Kohn-Sham orbitals can only be done on the wave functions read from the pseudo potential file(s). The message tells you that, probably, the UPF files you're using do not have a PP_PSWFC section, so the variable natomwfc is set to 0 by the pw.x initialisation. The solution is either tell the code you used to generate the pseudo potential files to write the atomic wave functions or to download the pseudo potential files from http://www.quantum-espresso.org/pseudopotentials or to use pslibrary. |
2楼2020-03-07 11:48:49
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