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[求助]
GW准粒子计算出错 已有1人参与
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我之前用PBE泛函算一个体系，带隙比实验值少了1eV左右，一直想计算出准确的带隙来，HSE06算过，但增加0.4eV左右，现在使用GW计算，由于是个石墨烯纳米带，我使用了超胞来算，算出WAVEDER后算GW0总是出错，还望有经验的前辈指点一下.下面是错误提示： 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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2楼2016-01-07 14:55:22
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