| 查看: 825 | 回复: 0 | ||
[求助]
castep计算时，总出现Warning，是怎么回事？
|
|
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 |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有4人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有4人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有3人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有5人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有5人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有4人回复
找到一些相关的精华帖子，希望有用哦~
求助castep计算中：晶胞总能量E 与晶胞体积V 的关系图如何得到，看内容
已经有24人回复
- CASTEP无法计算 出现“切换到，重试”对话框
已经有11人回复
- 【求助】请教CASTEP计算声子谱后出现虚频
已经有6人回复
- 【求助】用CASTEP 做IR计算时，出现错误
已经有8人回复
- 【求助】MS4.3在运行，却一直没有CASTEP这个程序在工作，计算结果也迟迟不出现。。。�
已经有15人回复
- 【求助】用CASTEP计算晶体时结构问题
已经有10人回复
- 【求助】在MS中用CASTEP做计算时出现问题
已经有13人回复
- 【求助】castep 计算断电了怎么办！
已经有9人回复
- 【求助】MS５.０ Castep 计算不出部分态密度（PDOS）怎么办？（站内有人提问MS4.3，�
已经有19人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
