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[求助]
GW準(zhǔn)粒子計算出錯 已有1人參與
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我之前用PBE泛函算一個體系，帶隙比實驗值少了1eV左右，一直想計算出準(zhǔn)確的帶隙來，HSE06算過，但增加0.4eV左右，現(xiàn)在使用GW計算，由于是個石墨烯納米帶，我使用了超胞來算，算出WAVEDER后算GW0總是出錯，還望有經(jīng)驗的前輩指點一下.下面是錯誤提示： LDA part: xc-table for Pade appr. of Perdew POSCAR found type information on POSCAR C O POSCAR found : 2 types and 30 ions found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... reading WAVECAR the WAVECAR file was read successfully calculate exact exchange contribution the WAVEDER file was read successfully energies w= 0.00 0.00 0.25 0.00 0.51 0.00 0.76 0.00 1.01 0.00 1.26 0.00 1.51 0.00 1.76 0.00 2.00 0.00 2.25 0.00 2.49 0.00 2.74 0.00 2.98 0.00 3.21 0.00 3.45 0.00 3.68 0.00 3.91 0.00 4.14 0.00 4.37 0.00 4.60 0.00 4.82 0.00 5.04 0.00 5.27 0.00 5.48 0.00 5.70 0.00 5.92 0.00 6.13 0.00 6.35 0.00 6.56 0.00 6.77 0.00 6.98 0.00 7.19 0.00 7.40 0.00 7.61 0.00 7.82 0.00 8.03 0.00 8.24 0.00 8.45 0.00 8.66 0.00 8.87 0.00 9.09 0.00 9.30 0.00 9.52 0.00 9.74 0.00 9.96 0.00 10.18 0.00 10.40 0.00 10.63 0.00 10.86 0.00 11.10 0.00 11.34 0.00 11.58 0.00 11.83 0.00 12.09 0.00 12.35 0.00 12.61 0.00 12.88 0.00 13.16 0.00 13.45 0.00 13.75 0.00 14.05 0.00 14.37 0.00 14.70 0.00 15.04 0.00 15.39 0.00 15.76 0.00 16.14 0.00 16.54 0.00 16.95 0.00 17.39 0.00 17.85 0.00 18.33 0.00 18.84 0.00 19.38 0.00 19.96 0.00 20.57 0.00 21.21 0.00 21.91 0.00 22.65 0.00 23.46 0.00 24.32 0.00 25.26 0.00 26.28 0.00 27.39 0.00 28.62 0.00 29.96 0.00 31.46 0.00 33.13 0.00 35.00 0.00 37.11 0.00 39.52 0.00 42.28 0.00 45.50 0.00 49.27 0.00 53.77 0.00 59.22 0.00 responsefunction array rank=**** LDA part: xc-table for Pade appr. of Perdew internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 |
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» 本主題相關(guān)商家推薦: (我也要在這里推廣)
2樓2016-01-07 14:55:22
y1ding
鐵桿木蟲 (著名寫手)
- 1ST強帖: 1
- 應(yīng)助: 61 (初中生)
- 貴賓: 0.33
- 金幣: 5959.3
- 散金: 1
- 紅花: 21
- 帖子: 1884
- 在線: 491.1小時
- 蟲號: 142265
- 注冊: 2005-12-21
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
MR.L.413: 金幣+30, ★有幫助 2016-01-07 15:44:38
感謝參與，應(yīng)助指數(shù) +1
MR.L.413: 金幣+30, ★有幫助 2016-01-07 15:44:38
|
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 你檢查一下 Gamma點（0 0 0）是否包含在計算的KPOINT里面 |
3樓2016-01-07 15:37:04
4樓2016-01-07 15:44:15
y1ding
鐵桿木蟲 (著名寫手)
- 1ST強帖: 1
- 應(yīng)助: 61 (初中生)
- 貴賓: 0.33
- 金幣: 5959.3
- 散金: 1
- 紅花: 21
- 帖子: 1884
- 在線: 491.1小時
- 蟲號: 142265
- 注冊: 2005-12-21
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
5樓2016-01-07 19:05:49
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