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hwceng0816

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[交流] 几何优化失败关于空带设置。

几何优化有一次失败了我看到的错误信息：
Initial  -1.75451264E+004  1.67125092E+000                   13535.93  <-- 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 21 to 33.

   1  -1.76037302E+004  1.53846150E+000 4.88364692E+000 13546.77  <-- 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 21 to 33.

   2  -1.76045282E+004  1.53859321E+000 6.64992661E-002 13561.88  <-- 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 21 to 33.

   3  -1.75860197E+004  1.76348380E+000  -1.54237608E+000 13578.70  <-- SCF
   4  -1.75698473E+004  1.96143209E+000  -1.34770147E+000 13594.93  <-- SCF
   5  -1.75714922E+004  1.86117631E+000 1.37077228E-001 13613.40  <-- SCF
   6  -1.75713110E+004  1.88326023E+000  -1.50998975E-002 13630.24  <-- SCF
   7  -1.75712711E+004  1.89356659E+000  -3.32315369E-003 13646.91  <-- SCF
   8  -1.75712656E+004  1.89617915E+000  -4.57923993E-004 13664.75  <-- SCF
   9  -1.75712566E+004  1.90138445E+000  -7.53081535E-004 13681.54  <-- SCF
   10  -1.75712578E+004  1.90541624E+000 1.04547640E-004 13698.35  <-- SCF
   11  -1.75712592E+004  1.90479796E+000 1.12248603E-004 13714.19  <-- SCF
   12  -1.75712593E+004  1.90441245E+000 9.16745080E-006 13727.34  <-- SCF
   13  -1.75712592E+004  1.90426781E+000  -8.63085092E-006 13741.08  <-- SCF
------------------------------------------------------------------------ <-- SCF
这样的问题该怎样解决？

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