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[求助]
phonopy 计算band时出现了警告 已有1人参与
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ch:~/phonony/band> phonopy --dim="2 2 1" -c POSCAR_unitcell band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 1.10.5 Force constants are read from FORCE_CONSTANTS. Warning: Point group symmetries of supercell and primitivecell are different. Python version 2.7.3 Spglib version 1.9.0 Band structure mode Settings: Supercell: [2 2 1] Primitive axis: [ 0. 0.5 0. ] [ 0.5 0. 0.5] [ 0.5 0.5 0. ] Spacegroup: Fd-3m (227) Reciprocal space paths in reduced coordinates: [ 0.00 0.00 0.00] --> [ 0.50 0.00 0.50] [ 0.50 0.00 0.50] --> [ 0.50 0.25 0.75] [ 0.50 0.25 0.75] --> [ 0.37 0.38 0.75] [ 0.38 0.38 0.75] --> [-0.00 -0.00 -0.00] _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| |
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2楼2016-11-20 20:27:11
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挥挥一手: 金币+15, ★★★很有帮助 2016-11-20 20:49:41
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挥挥一手: 金币+15, ★★★很有帮助 2016-11-20 20:49:41
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http://muchong.com/html/201504/8860622.html Please note the numerical error: (0.33333 != 1/3 0.333333333 = = 1/3 ) |
3楼2016-11-20 20:33:44
4楼2016-11-20 20:44:05
5楼2016-11-20 20:46:34
送红花一朵 |
/phonony/band> phonopy --dim="2 2 2" -c POSCAR_unitcell band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 1.10.5 Force constants are read from FORCE_CONSTANTS. Number of atoms in supercell is not consistent with the matrix shape of force constants read from FORCE_CONSTANTS. Please carefully check DIM, FORCE_CONSTANTS, and POSCAR_unitcell. _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| |
6楼2016-11-20 20:49:15
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phonopy --dim="2 2 1" -c POSCAR_unitcell band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 1.10.5 Force constants are read from FORCE_CONSTANTS. Python version 2.7.3 Spglib version 1.9.0 Band structure mode Settings: Supercell: [2 2 1] Primitive axis: [ 0.5 0. 0. ] [ 0. 0.5 0. ] [ 0. 0. 1.] Spacegroup: Fd-3m (227) Reciprocal space paths in reduced coordinates: [ 0.00 0.00 0.00] --> [ 0.50 0.00 0.50] [ 0.50 0.00 0.50] --> [ 0.50 0.25 0.75] [ 0.50 0.25 0.75] --> [ 0.37 0.38 0.75] [ 0.38 0.38 0.75] --> [-0.00 -0.00 -0.00] _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|  |
7楼2016-11-20 20:55:57
8楼2016-11-21 14:07:39