CP2K几何优化收敛过程中，每一轮SCF总是出现多次振荡的现象如何解决？

THY · 发表于 Post on 2025-4-28 22:04:57

本帖最后由 THY 于 2025-4-28 22:13 编辑

各位老师，本人在使用CP2K做几何优化的时候，每轮的SCF需要很多步才能收敛，大于128步，大部分是200多步才能收敛，偶尔会超过300步，仔细观察每一轮的收敛情况，发现在这些步数中，基本都存在能量振荡的情况，感觉就是边振荡边收敛，因此每一轮的收敛需要的步数都很多，请问这种情况正常吗？附上inp文件

1.inp (9.81 KB, 下载次数 Times of downloads: 11)

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196 Broy./Diag. 0.40E+00 1.4    0.00001323    -3759.6763130971  7.48E-06
197 Broy./Diag. 0.40E+00 1.4    0.00001642    -3759.6763050030  8.09E-06
198 Broy./Diag. 0.40E+00 1.4    0.00002092    -3759.6763231752 -1.82E-05
199 Broy./Diag. 0.40E+00 1.4    0.00001932    -3759.6763049180  1.83E-05
200 Broy./Diag. 0.40E+00 1.4    0.00001862    -3759.6763032101  1.71E-06
201 Broy./Diag. 0.40E+00 1.4    0.00001050    -3759.6763242365 -2.10E-05
202 Broy./Diag. 0.40E+00 1.4    0.00000791    -3759.6763083112  1.59E-05
203 Broy./Diag. 0.40E+00 1.4    0.00000876    -3759.6763087878 -4.77E-07
204 Broy./Diag. 0.40E+00 1.4    0.00001080    -3759.6763215864 -1.28E-05
205 Broy./Diag. 0.40E+00 1.4    0.00001117    -3759.6763046814  1.69E-05
206 Broy./Diag. 0.40E+00 1.4    0.00000832    -3759.6763166042 -1.19E-05
207 Broy./Diag. 0.40E+00 1.4    0.00001035    -3759.6763147346  1.87E-06
208 Broy./Diag. 0.40E+00 1.4    0.00001143    -3759.6763058628  8.87E-06
209 Broy./Diag. 0.40E+00 1.4    0.00001573    -3759.6763198419 -1.40E-05
210 Broy./Diag. 0.40E+00 1.4    0.00001543    -3759.6763123237  7.52E-06
211 Broy./Diag. 0.40E+00 1.4    0.00001123    -3759.6763035379  8.79E-06
212 Broy./Diag. 0.40E+00 1.4    0.00000530    -3759.6763200409 -1.65E-05
213 Broy./Diag. 0.40E+00 1.4    0.00000617    -3759.6763117865  8.25E-06
214 Broy./Diag. 0.40E+00 1.4    0.00000664    -3759.6763083534  3.43E-06
215 Broy./Diag. 0.40E+00 1.4    0.00000793    -3759.6763192434 -1.09E-05
216 Broy./Diag. 0.40E+00 1.4    0.00000770    -3759.6763073552  1.19E-05
217 Broy./Diag. 0.40E+00 1.4    0.00000563    -3759.6763140231 -6.67E-06
218 Broy./Diag. 0.40E+00 1.4    0.00000764    -3759.6763152999 -1.28E-06
219 Broy./Diag. 0.40E+00 1.4    0.00000940    -3759.6763072968  8.00E-06
220 Broy./Diag. 0.40E+00 1.4    0.00000996    -3759.6763164981 -9.20E-06
221 Broy./Diag. 0.40E+00 1.4    0.00001018    -3759.6763160372  4.61E-07
222 Broy./Diag. 0.40E+00 1.4    0.00000626    -3759.6763056482  1.04E-05
223 Broy./Diag. 0.40E+00 1.4    0.00000413    -3759.6763164259 -1.08E-05
224 Broy./Diag. 0.40E+00 1.4    0.00000454    -3759.6763134199  3.01E-06
225 Broy./Diag. 0.40E+00 1.4    0.00000483    -3759.6763087408  4.68E-06
226 Broy./Diag. 0.40E+00 1.4    0.00000559    -3759.6763171766 -8.44E-06
227 Broy./Diag. 0.40E+00 1.4    0.00000507    -3759.6763094985  7.68E-06
228 Broy./Diag. 0.40E+00 1.4    0.00000416    -3759.6763125366 -3.04E-06
229 Broy./Diag. 0.40E+00 1.4    0.00000520    -3759.6763151254 -2.59E-06
230 Broy./Diag. 0.40E+00 1.4    0.00000763    -3759.6763088651  6.26E-06
231 Broy./Diag. 0.40E+00 1.4    0.00000715    -3759.6763131903 -4.33E-06
232 Broy./Diag. 0.40E+00 1.4    0.00000577    -3759.6763162678 -3.08E-06
233 Broy./Diag. 0.40E+00 1.4    0.00000332    -3759.6763078632  8.40E-06
234 Broy./Diag. 0.40E+00 1.4    0.00000316    -3759.6763139687 -6.11E-06
235 Broy./Diag. 0.40E+00 1.4    0.00000322    -3759.6763139616  7.06E-09
236 Broy./Diag. 0.40E+00 1.4    0.00000345    -3759.6763094603  4.50E-06
237 Broy./Diag. 0.40E+00 1.4    0.00000382    -3759.6763155383 -6.08E-06
238 Broy./Diag. 0.40E+00 1.4    0.00000321    -3759.6763109594  4.58E-06
239 Broy./Diag. 0.40E+00 1.4    0.00000299    -3759.6763118182 -8.59E-07
240 Broy./Diag. 0.40E+00 1.4    0.00000418    -3759.6763146190 -2.80E-06
241 Broy./Diag. 0.40E+00 1.4    0.00000505    -3759.6763104027  4.22E-06
242 Broy./Diag. 0.40E+00 1.4    0.00000479    -3759.6763110560 -6.53E-07
243 Broy./Diag. 0.40E+00 1.4    0.00000324    -3759.6763152924 -4.24E-06
244 Broy./Diag. 0.40E+00 1.4    0.00000189    -3759.6763096738  5.62E-06
245 Broy./Diag. 0.40E+00 1.4    0.00000231    -3759.6763126426 -2.97E-06
246 Broy./Diag. 0.40E+00 1.4    0.00000230    -3759.6763139716 -1.33E-06
247 Broy./Diag. 0.40E+00 1.4    0.00000247    -3759.6763101729  3.80E-06
248 Broy./Diag. 0.40E+00 1.4    0.00000257    -3759.6763143450 -4.17E-06
249 Broy./Diag. 0.40E+00 1.4    0.00000197    -3759.6763118450  2.50E-06
250 Broy./Diag. 0.40E+00 1.4    0.00000210    -3759.6763115529  2.92E-07
251 Broy./Diag. 0.40E+00 1.4    0.00000349    -3759.6763140332 -2.48E-06
252 Broy./Diag. 0.40E+00 1.4    0.00000348    -3759.6763118444  2.19E-06
253 Broy./Diag. 0.40E+00 1.4    0.00000279    -3759.6763105442  1.30E-06
254 Broy./Diag. 0.40E+00 1.4    0.00000206    -3759.6763143521 -3.81E-06
255 Broy./Diag. 0.40E+00 1.4    0.00000157    -3759.6763109815  3.37E-06
256 Broy./Diag. 0.40E+00 1.4    0.00000165    -3759.6763120562 -1.07E-06
257 Broy./Diag. 0.40E+00 1.4    0.00000162    -3759.6763137667 -1.71E-06
258 Broy./Diag. 0.40E+00 1.4    0.00000176    -3759.6763107851  2.98E-06
259 Broy./Diag. 0.40E+00 1.4    0.00000170    -3759.6763135121 -2.73E-06
260 Broy./Diag. 0.40E+00 1.4    0.00000136    -3759.6763123473  1.16E-06
261 Broy./Diag. 0.40E+00 1.4    0.00000189    -3759.6763115461  8.01E-07
262 Broy./Diag. 0.40E+00 1.4    0.00000244    -3759.6763134032 -1.86E-06
263 Broy./Diag. 0.40E+00 1.4    0.00000234    -3759.6763128247  5.79E-07
264 Broy./Diag. 0.40E+00 1.4    0.00000177    -3759.6763108283  2.00E-06
265 Broy./Diag. 0.40E+00 1.4    0.00000126    -3759.6763136616 -2.83E-06
266 Broy./Diag. 0.40E+00 1.4    0.00000126    -3759.6763118228  1.84E-06
267 Broy./Diag. 0.40E+00 1.4    0.00000118    -3759.6763118589 -3.61E-08
268 Broy./Diag. 0.40E+00 1.4    0.00000116    -3759.6763135102 -1.65E-06
269 Broy./Diag. 0.40E+00 1.4    0.00000123    -3759.6763112888  2.22E-06
270 Broy./Diag. 0.40E+00 1.4    0.00000112    -3759.6763129670 -1.68E-06
271 Broy./Diag. 0.40E+00 1.4    0.00000100    -3759.6763125939  3.73E-07
272 Broy./Diag. 0.40E+00 1.4    0.00000171    -3759.6763116621  9.32E-07
273 Broy./Diag. 0.40E+00 1.4    0.00000163    -3759.6763127540 -1.09E-06
274 Broy./Diag. 0.40E+00 1.4    0.00000139    -3759.6763131370 -3.83E-07
275 Broy./Diag. 0.40E+00 1.4    0.00000122    -3759.6763112530  1.88E-06
276 Broy./Diag. 0.40E+00 1.4    0.00000074    -3759.6763131516 -1.90E-06

sobereva · 发表于 Post on 2025-4-28 22:13:22

没有必然的异常
有很多方法可以尝试帮助更快地收敛
CP2K中遇到SCF难收敛时的解决方法
http://sobereva.com/665（http://bbs.keinsci.com/thread-37196-1-1.html）

THY · 发表于 Post on 2025-4-28 22:15:13

sobereva 发表于 2025-4-28 22:13
没有必然的异常
有很多方法可以尝试帮助更快地收敛
CP2K中遇到SCF难收敛时的解决方法

老师，我这个也可以收敛，就是收敛的很慢，每一轮SCF需要计算很多步，这正常吗？

sobereva · 发表于 Post on 2025-4-28 22:20:44

THY 发表于 2025-4-28 22:15
老师，我这个也可以收敛，就是收敛的很慢，每一轮SCF需要计算很多步，这正常吗？

“每一轮SCF需要计算很多步” 语义不明
应该叫每次做SCF都需要做很多次迭代

有些难收敛的体系200多轮才收敛很正常

你这个体系没必要用smearing，此时用OT大概率收敛得更快。并且若就是用对角化的话，由于晶胞不大，建议考虑k点

THY · 发表于 Post on 2025-4-28 22:35:24

本帖最后由 THY 于 2025-4-28 22:45 编辑

sobereva 发表于 2025-4-28 22:20
“每一轮SCF需要计算很多步” 语义不明
应该叫每次做SCF都需要做很多次迭代

老师，我尝试过对角化+不开smearing和OT，这两种方法都无法收敛，能量也都是一直振荡，好像只有对角化+smearing才能收敛

Uus/pMeC6H4-/キ · 发表于 Post on 2025-4-28 23:10:17

整体自旋多重度设为1，这是把俩O2分子都当单重态计算了，但氧气基态为三重态啊……这点论坛早有锐评，属于第一性原理计算极常见错误了。算错了电子态自然SCF难收敛。

此外如果要优化得到氧气吸附于基底的结构，别把俩O2分子摆得离表面那么远。

THY · 发表于 Post on 2025-4-28 23:28:43

Uus/pMeC6H4-/キ发表于 2025-4-28 23:10
整体自旋多重度设为1，这是把俩O2分子都当单重态计算了，但氧气基态为三重态啊……这点论坛早有锐评，属于 ...

老师，请问是这个吗？MULTIPLICITY 1 #Spin multiplicity 那应该设为几呢？

Uus/pMeC6H4-/キ · 发表于 Post on 2025-4-29 11:15:31

THY 发表于 2025-4-28 23:28
老师，请问是这个吗？MULTIPLICITY 1 #Spin multiplicity 那应该设为几呢？

自旋多重度是按“自旋向上电子数减自旋向下电子数加一”计算的。善用论坛搜索功能可以找到大量相关过往讨论，牵扯的价电子排布等化学基础知识必须你自己掌握，不能换一个体系就不会判断。
O2分子的问题在无机结构化学介绍双原子分子的分子轨道图时有所解释，只有单个氧气分子而不考虑基底时的结论已经在楼上说了。而有多个氧气分子时还得考虑分子之间的耦合让自旋叠加还是抵消，因此实际上我并不推荐一个体系里放俩氧气分子（除非真有覆盖率或者多分子反应之类的明确要求）。

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[CP2K] CP2K几何优化收敛过程中，每一轮SCF总是出现多次振荡的现象如何解决？

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