[CP2K-user] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence

林敏 22366... at qq.com
Thu Mar 5 15:56:43 UTC 2020



Dear cp2k experts,


I am doing the single point calcualtions of 3d transition metal oxide, 
using all electron GAPW method.


When I using preconditioner= FULL_ALL, some cases converge very fast, in 
several tens of scf cycles, some cases can not converge, the charge 
distance becoming constant, like this:


grep 'OT CG' waste1/output_75532 |tail

    21 OT CG       0.18E-11    7.3     0.01617359    -29825.8903476335  
1.12E-08

    23 OT CG       0.15E-12    7.3     0.01617359    -29825.8903476348 
-1.27E-09

    25 OT CG       0.84E-14    7.3     0.01617359    -29825.8903476335  
1.25E-09

    27 OT CG       0.34E-13    7.3     0.01617359    -29825.8903476348 
-1.34E-09

    29 OT CG       0.67E-13    7.3     0.01617359    -29825.8903476331  
1.73E-09

    31 OT CG       0.13E-12    7.3     0.01617359    -29825.8903476329  
2.33E-10

    33 OT CG       0.50E-14    7.3     0.01617359    -29825.8903476336 
-6.91E-10

    35 OT CG       0.10E-13    7.3     0.01617359    -29825.8903476325  
1.05E-09

    37 OT CG       0.40E-13    7.3     0.01617359    -29825.8903476306  
1.89E-09

    39 OT CG       0.16E-12    7.3     0.01617359    -29825.8903476311 
-4.33E-10


I feel like that it's very strange, because those case have same chemical 
componment,different space group, all other setup keep the same. (see the 
attchment)


What is the reason ?


When I use preconditioner= FULL_KINETIC, both cases get converge, but very 
slow,(several thousand scf cycles).


So it looks like that FULL_ALL can get very fast converge, but sometimes is 
promatic, how to solve it?

Best,


Min

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