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Dear all, I am doing some superconductivity study with SSCHA. The hamonic phonon and electron-phonon coupling matrix are calculated by the following workflow by revised QE_v5.1: scf==> ph==>elph. When I use a ibrav /=1, the 3rd step (namely elph calculations) goes well. But if I use ibrav ==0, the 3rd step always send error message. The error message says: After many careful test, I found that the problem is not a real RAM problem, but from ibrav. When I use the ibrav=0, the dynamical matrix has 4 lines more than the ibrav /=0, namely the For the system likes SrB3C3, we can use the ibrav=1 to solve this problem, but for the system like CaH6, the ibrav could not be well defined with a non-zero number. So how to fix it? Any suggestions and discussions will be greatly appreciated. Best & Regards! |
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Replies: 2 comments
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It was solved with the help of Dr. Hao Gao. Jianguo Si |
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Just remove the four lines without any other changes! |
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Just remove the four lines without any other changes!