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[求助]
castep计算时，总出现Warning，是怎么回事？
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用castep计算时，总出现Warning提示而无法出现结果，是怎么回事？ 如： Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 1 -2.24565699E+003 1.35729596E+001 1.54104876E+002 2.78 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 2 -2.25155944E+003 1.29707414E+001 2.95122401E+000 3.52 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 3 -2.25158648E+003 1.29685270E+001 1.35222486E-002 4.14 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 4 -2.25089798E+003 1.07874540E+001 -3.44248329E-001 4.92 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 5 -2.24961606E+003 1.21310197E+001 -6.40961363E-001 5.77 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 6 -2.24956641E+003 1.18968688E+001 -2.48282166E-002 6.62 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 7 -2.24956903E+003 1.18509963E+001 1.31383282E-003 7.50 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 8 -2.24956778E+003 1.18994336E+001 -6.25836128E-004 8.30 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 9 -2.24956777E+003 1.18992122E+001 -6.80222123E-006 9.09 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 10 -2.24956776E+003 1.18958345E+001 -3.72829382E-006 9.80 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 11 -2.24956776E+003 1.18953396E+001 -2.34222393E-008 10.36 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 11. 12 -2.24956776E+003 1.18954702E+001 7.15737539E-009 10.94 <-- SCF |
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