I am trying to find a solution for a month and I have test many ways, for example changing IALGO, KPOINTS, and other parameters, but I still have problems with them.
I have attached my input files here.
Aadhityan Arivazhagan I now attach 2 kinds of out files and an error file here.
Aadhityan Arivazhagan Which criteria I should decrease that doesn't have any problem. could you name some of them??
Can you send me necessary file to run the VASP through message...I may try and reach you?
Also try with following suggestion...,
1)if possible try to change the pseudo-potential
2)Keep POTIM=0.1 and change ECUT to higher and lower values.
Dear Mostafa,
The error is due to a LAPCK call ! Dr. Gang Tang gave me this advice, and I recommend it to you!
(1) use ALGO = Normal (blocked Davidson) or ALGO =Fast (5 steps blocked Davidson, RMM-DIIS) ；
(2) switch to a different relaxation algorithm (IBRION-tag) and reduce the step size of the first step by setting POTIM smaller than the default value;
Best regard
Zihan Yan
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