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请问各位老师，我想做一个MOF的晶胞自洽计算和能带计算，输入cif文件后，得到了下面的信息，这是何故？
Load a file that can be parsed by Multiwfn, e.g. .cif and .gjf format.
UiO66.cif
Now cell Informations is parsed by Multiwfn (http://sobereva.com/multiwfn)....
grep: UiO66_QE.tmp: No such file or directory
grep: UiO66_QE.tmp: No such file or directory
grep: UiO66_QE.tmp: No such file or directory
grep: UiO66_QE.tmp: No such file or directory
./QEtoolkit-2.sh: line 181: ((: i<=: syntax error: operand expected (error token is "<=")
0) Generate input file now
1) Set system type, current: Insulator
2) Choose the run task, current: energy
3) Choose the theoretical method, current: PBE
4) Set dispersion correction, current: None
5) Set surface dipole correction, current: None
6) Define atomic magnetization
7) Toggle using DFT+U, current: No
8) Set kpoint mesh, current: 2*2*1
9) Set the number of bands, current: Default
10) Choose the pseudopotential library, current: PBE-GBRV
11) Return
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发表于 Post on 2022-9-2 17:54:53
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