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标题: WO3 slab模型scf收敛判断 [打印本页]

作者
Author: rabbitkiller 时间: 2025-3-2 17:33
标题: WO3 slab模型scf收敛判断
大家好

最近尝试用cp2k算一个WO3的slab模型，&DIAGONALIZATION里面，ALGORITHM用STANDARD无法让scf收敛，尝试用了DAVIDSON方法，出现了神奇的一幕：

SCF WAVEFUNCTION OPTIMIZATION

  Step    Update method    Time Convergence       Total energy Change
  ------------------------------------------------------------------------------
  POISSON| Poisson solver converged in 1 iteration.
   1 NoMix/Dav.  0.40E+00 14.1    1.93787018 -10893.8156308417 -1.09E+04
  POISSON| Poisson solver converged in 1 iteration.
   2 Broy./Dav.  0.40E+00 10.2 11.49045924 -10758.8227421560  1.35E+02
  POISSON| Poisson solver converged in 1 iteration.
   3 Broy./Dav.  0.40E+00 10.2 10.46847170 -10578.0479201526  1.81E+02
  POISSON| Poisson solver converged in 1 iteration.
   4 Broy./Dav.  0.40E+00 10.2    5.59099113 -10730.9251099218 -1.53E+02
  POISSON| Poisson solver converged in 1 iteration.
   5 Broy./Dav.  0.40E+00 10.3    0.42627641 -10899.9810917096 -1.69E+02
  POISSON| Poisson solver converged in 1 iteration.
   6 Broy./Dav.  0.40E+00 10.3    1.69147304 -11052.8641341044 -1.53E+02
  POISSON| Poisson solver converged in 1 iteration.
   7 Broy./Dav.  0.40E+00 10.3    1.32338206 -11163.3699094426 -1.11E+02
  POISSON| Poisson solver converged in 1 iteration.
   8 Broy./Dav.  0.40E+00 10.4    0.87180172 -11201.9004837754 -3.85E+01
  POISSON| Poisson solver converged in 1 iteration.
   9 Broy./Dav.  0.40E+00 10.4    1.44385395 -11197.9567093136  3.94E+00
  POISSON| Poisson solver converged in 1 iteration.
10 Broy./Dav.  0.40E+00 10.5    1.80357315 -11190.5487526823  7.41E+00
  POISSON| Poisson solver converged in 1 iteration.
11 Broy./Dav.  0.40E+00 10.5    1.78527179 -11189.7848723211  7.64E-01
  POISSON| Poisson solver converged in 1 iteration.
12 Broy./Dav.  0.40E+00 10.5    1.29607565 -11222.0507220931 -3.23E+01
  POISSON| Poisson solver converged in 1 iteration.
13 Broy./Dav.  0.40E+00 10.5    1.90950247 -11205.3665241203  1.67E+01
  POISSON| Poisson solver converged in 1 iteration.
14 Broy./Dav.  0.40E+00 10.5    1.78003821 -11180.9128705079  2.45E+01
  POISSON| Poisson solver converged in 1 iteration.
15 Broy./Dav.  0.40E+00 10.5    0.47105641 -11168.1744067137  1.27E+01
  POISSON| Poisson solver converged in 1 iteration.
16 Broy./Dav.  0.40E+00 10.5    0.70553900 -11164.5328141507  3.64E+00
  POISSON| Poisson solver converged in 1 iteration.
17 Broy./Dav.  0.40E+00 10.5    1.81922711 -11167.2807185098 -2.75E+00
  POISSON| Poisson solver converged in 1 iteration.
18 Broy./Dav.  0.40E+00 10.5    1.78067717 -11177.8700988120 -1.06E+01
  POISSON| Poisson solver converged in 1 iteration.
19 Broy./Dav.  0.40E+00 10.5    1.19231111 -11194.6481976790 -1.68E+01
  POISSON| Poisson solver converged in 1 iteration.
20 Broy./Dav.  0.40E+00 16.3    1.75890726 -11195.3644120988 -7.16E-01
  POISSON| Poisson solver converged in 1 iteration.
21 Broy./Dav.  0.40E+00 10.5    1.82585112 -11169.2912594905  2.61E+01
  POISSON| Poisson solver converged in 1 iteration.
22 Broy./Dav.  0.40E+00 10.5    1.81789781 -11188.2772906849 -1.90E+01
  POISSON| Poisson solver converged in 1 iteration.
23 Broy./Dav.  0.40E+00 11.4    1.89034157 -11187.8785538563  3.99E-01
  POISSON| Poisson solver converged in 1 iteration.
24 Broy./Dav.  0.40E+00 11.7    1.48829146 -11432.8928813799 -2.45E+02
  POISSON| Poisson solver converged in 1 iteration.
25 Broy./Dav.  0.40E+00 11.3    1.70554652 -11406.3661456862  2.65E+01
  POISSON| Poisson solver converged in 1 iteration.
26 Broy./Dav.  0.40E+00 10.5    0.20119363 -12615.6648838136 -1.21E+03
  POISSON| Poisson solver converged in 1 iteration.
27 Broy./Dav.  0.40E+00 10.8    1.63762659 -12617.0960578040 -1.43E+00
  POISSON| Poisson solver converged in 1 iteration.
28 Broy./Dav.  0.40E+00 10.8    1.69812030 -12569.0102432443  4.81E+01
  POISSON| Poisson solver converged in 1 iteration.
29 Broy./Dav.  0.40E+00 10.8    1.75467632 -12579.9263952916 -1.09E+01
  POISSON| Poisson solver converged in 1 iteration.
30 Broy./Dav.  0.40E+00 10.6    1.95426159 -12553.9918582203  2.59E+01
  POISSON| Poisson solver converged in 1 iteration.
31 Broy./Dav.  0.40E+00 10.6    1.75567134 -14110.1762008493 -1.56E+03
  POISSON| Poisson solver converged in 1 iteration.
32 Broy./Dav.  0.40E+00 9.0    1.69536393 -12882.0530608784  1.23E+03
  POISSON| Poisson solver converged in 1 iteration.
33 Broy./Dav.  0.40E+00 7.1    0.0000E+00 -14218.4234146328 -1.34E+03

  *** SCF run converged in 33 steps ***

请问这个能算是scf收敛么？我觉得不像，毕竟总能量还在很厉害地抖动，但convergence居然变成0了。

想问问大家看这是怎么回事？

谢谢！

作者
Author: sobereva 时间: 2025-3-5 07:08
像是触发了bug，可以向官方google group报告

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