Commit eeaef820 by Francois Gygi

Use PBE potentials added to test/potentials


git-svn-id: http://qboxcode.org/svn/qb/trunk@1913 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 394ad96c
../../test/potentials/C_HSCV_PBE-1.0.xml
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../../test/potentials/H_HSCV_PBE-1.0.xml
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set cell 8 0 0 0 8 0 0 0 8
species carbon C_HSCV_LDA-1.0.xml
species hydrogen H_HSCV_LDA-1.0.xml
species carbon C_HSCV_PBE-1.0.xml
species hydrogen H_HSCV_PBE-1.0.xml
atom C carbon 0.00000000 0.00000000 0.00000000
atom H1 hydrogen 1.20000000 1.20000000 1.20000000
atom H2 hydrogen 1.20000000 -1.20000000 -1.20000000
atom H3 hydrogen -1.20000000 1.20000000 -1.20000000
atom H4 hydrogen -1.20000000 -1.20000000 1.20000000
set ecut 35
set xc PBE
randomize_wf
set wf_dyn PSDA
set ecutprec 5
......
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