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chenzikun铜虫 (著名写手)
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[求助]
wannier90计算wannier中心的问题
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请问用Vasp中wannier90计算，并画出wannier中心是如何操作的？ 我计算了材料的wannier中心，projections也显示done了，但wannier90.x 处理后一直显示报错：wannier90 error: examine the output/error file for details out文件显示是计算完成的，centres部分也是T 我的win文件如下： num_wann = 39 num_bands = 56 write_xyz = T begin unit_cell_cart 7.1263612 0.0000000 0.0000000 -3.5631806 6.1716098 0.0000000 0.0000000 0.0000000 6.3306547 end unit_cell_cart begin atoms_cart Nb -2.1188723 5.3377369 4.5914475 Nb 0.0000010 1.6677442 4.5914475 Nb 2.1188710 5.3377388 4.5914475 Br 1.7989164 3.0758077 6.0345713 Br 3.5631754 0.0200034 6.0345713 Br 5.3274500 3.0757987 6.0345713 Br 5.3224544 1.0414864 2.8994269 Br 3.5631803 4.0886375 2.8994269 Br 1.8039070 1.0414859 2.8994269 Br -0.0000000 4.1144067 3.1757895 S 0.0000000 0.0000000 6.3106902 end atoms_cart begin projections Nb : d Br : p S : p end projections mp_grid = 5 5 5 begin kpoints 0.000000000000 0.000000000000 0.000000000000 0.200000000000 0.000000000000 0.000000000000 0.400000000000 0.000000000000 0.000000000000 0.200000000000 0.200000000000 0.000000000000 0.400000000000 0.200000000000 0.000000000000 0.000000000000 0.000000000000 0.200000000000 0.200000000000 0.000000000000 0.200000000000 0.400000000000 0.000000000000 0.200000000000 -0.400000000000 0.000000000000 0.200000000000 -0.200000000000 0.000000000000 0.200000000000 0.200000000000 0.200000000000 0.200000000000 0.400000000000 0.200000000000 0.200000000000 0.000000000000 0.000000000000 0.400000000000 0.200000000000 0.000000000000 0.400000000000 0.400000000000 0.000000000000 0.400000000000 -0.400000000000 0.000000000000 0.400000000000 -0.200000000000 0.000000000000 0.400000000000 0.200000000000 0.200000000000 0.400000000000 0.400000000000 0.200000000000 0.400000000000 -0.200000000000 0.200000000000 0.000000000000 0.000000000000 -0.200000000000 0.000000000000 -0.400000000000 0.400000000000 0.000000000000 0.000000000000 -0.400000000000 0.000000000000 -0.400000000000 0.200000000000 0.000000000000 0.200000000000 -0.400000000000 0.000000000000 -0.200000000000 0.400000000000 0.000000000000 0.400000000000 -0.200000000000 0.000000000000 -0.200000000000 -0.200000000000 0.000000000000 -0.600000000000 0.400000000000 0.000000000000 0.200000000000 -0.600000000000 0.000000000000 -0.400000000000 0.600000000000 0.000000000000 0.600000000000 -0.200000000000 0.000000000000 -0.200000000000 -0.400000000000 0.000000000000 -0.200000000000 0.200000000000 0.200000000000 0.000000000000 -0.200000000000 0.200000000000 -0.400000000000 0.400000000000 0.200000000000 0.000000000000 -0.400000000000 0.200000000000 0.400000000000 -0.400000000000 0.200000000000 0.000000000000 0.400000000000 0.200000000000 0.200000000000 -0.200000000000 0.200000000000 0.000000000000 0.200000000000 0.200000000000 -0.400000000000 0.200000000000 0.200000000000 0.200000000000 -0.400000000000 0.200000000000 -0.200000000000 0.400000000000 0.200000000000 0.400000000000 -0.200000000000 0.200000000000 -0.200000000000 -0.200000000000 0.200000000000 -0.600000000000 0.400000000000 0.200000000000 0.200000000000 -0.600000000000 0.200000000000 -0.400000000000 0.600000000000 0.200000000000 0.600000000000 -0.200000000000 0.200000000000 -0.200000000000 -0.400000000000 0.200000000000 -0.200000000000 0.200000000000 0.400000000000 0.000000000000 -0.200000000000 0.400000000000 -0.400000000000 0.400000000000 0.400000000000 0.000000000000 -0.400000000000 0.400000000000 0.400000000000 -0.400000000000 0.400000000000 0.000000000000 0.400000000000 0.400000000000 0.200000000000 -0.200000000000 0.400000000000 0.000000000000 0.200000000000 0.400000000000 -0.400000000000 0.200000000000 0.400000000000 0.200000000000 -0.400000000000 0.400000000000 -0.200000000000 0.400000000000 0.400000000000 0.400000000000 -0.200000000000 0.400000000000 -0.200000000000 -0.200000000000 0.400000000000 -0.600000000000 0.400000000000 0.400000000000 0.200000000000 -0.600000000000 0.400000000000 -0.400000000000 0.600000000000 0.400000000000 0.600000000000 -0.200000000000 0.400000000000 -0.200000000000 -0.400000000000 0.400000000000 -0.200000000000 0.000000000000 0.000000000000 0.200000000000 -0.200000000000 0.000000000000 0.000000000000 0.200000000000 0.000000000000 -0.400000000000 0.000000000000 0.000000000000 0.400000000000 -0.400000000000 0.000000000000 0.000000000000 0.400000000000 0.000000000000 0.000000000000 0.000000000000 -0.200000000000 -0.200000000000 0.000000000000 -0.200000000000 0.200000000000 -0.200000000000 -0.200000000000 0.000000000000 0.200000000000 -0.200000000000 -0.400000000000 0.000000000000 -0.200000000000 0.400000000000 -0.400000000000 -0.200000000000 0.000000000000 0.400000000000 -0.200000000000 0.400000000000 0.000000000000 -0.200000000000 -0.400000000000 0.400000000000 -0.200000000000 0.000000000000 -0.400000000000 -0.200000000000 0.200000000000 0.000000000000 -0.200000000000 -0.200000000000 0.200000000000 -0.200000000000 0.000000000000 -0.200000000000 -0.200000000000 -0.200000000000 -0.200000000000 -0.200000000000 0.400000000000 -0.200000000000 -0.200000000000 -0.200000000000 0.400000000000 -0.200000000000 0.200000000000 -0.400000000000 -0.200000000000 -0.400000000000 0.200000000000 -0.200000000000 0.200000000000 0.200000000000 -0.200000000000 -0.400000000000 -0.200000000000 -0.200000000000 0.600000000000 -0.400000000000 -0.200000000000 -0.200000000000 0.600000000000 -0.200000000000 0.400000000000 -0.600000000000 -0.200000000000 -0.600000000000 0.200000000000 -0.200000000000 0.200000000000 0.400000000000 -0.200000000000 0.000000000000 0.000000000000 -0.400000000000 -0.200000000000 0.000000000000 -0.400000000000 0.200000000000 -0.200000000000 -0.400000000000 0.000000000000 0.200000000000 -0.400000000000 -0.400000000000 0.000000000000 -0.400000000000 0.400000000000 -0.400000000000 -0.400000000000 0.000000000000 0.400000000000 -0.400000000000 0.400000000000 0.000000000000 -0.400000000000 -0.400000000000 0.400000000000 -0.400000000000 0.000000000000 -0.400000000000 -0.400000000000 0.200000000000 0.000000000000 -0.400000000000 -0.200000000000 0.200000000000 -0.400000000000 0.000000000000 -0.200000000000 -0.400000000000 -0.200000000000 -0.200000000000 -0.400000000000 0.400000000000 -0.200000000000 -0.400000000000 -0.200000000000 0.400000000000 -0.400000000000 0.200000000000 -0.400000000000 -0.400000000000 -0.400000000000 0.200000000000 -0.400000000000 0.200000000000 0.200000000000 -0.400000000000 -0.400000000000 -0.200000000000 -0.400000000000 0.600000000000 -0.400000000000 -0.400000000000 -0.200000000000 0.600000000000 -0.400000000000 0.400000000000 -0.600000000000 -0.400000000000 -0.600000000000 0.200000000000 -0.400000000000 0.200000000000 0.400000000000 -0.400000000000 end kpoints |
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