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chenzikun銅蟲 (著名寫手)
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[求助]
wannier90計(jì)算wannier中心的問(wèn)題
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請(qǐng)問(wèn)用Vasp中wannier90計(jì)算,并畫出wannier中心是如何操作的? 我計(jì)算了材料的wannier中心,projections也顯示done了,但wannier90.x 處理后一直顯示報(bào)錯(cuò):wannier90 error: examine the output/error file for details out文件顯示是計(jì)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 |

用戶注銷 (小有名氣)
銅蟲 (著名寫手)
送紅花一朵 |
你好,projections的這兩種表示好像是一個(gè)意思,我是按照一些例子設(shè)置的,如圖。如果您確定這樣的設(shè)置有問(wèn)題,表示不一樣的意思請(qǐng)告知。 目前我主要想得到center,所以dis froz應(yīng)該沒什么關(guān)系。 發(fā)自小木蟲Android客戶端 |

新蟲 (初入文壇)
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樓主我想問(wèn)下,你詳細(xì)的kpoints 是運(yùn)行了vasp 的gw 那一步自動(dòng)生成的嗎,為什么我沒有自動(dòng)寫入 發(fā)自小木蟲IOS客戶端 |
銅蟲 (著名寫手)

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