VASP SCF Errors when reproducing EX01 and EX17

[Bingo Wang]

Hi USPEX users,

I can rerun the EX13 successfully. But when I play with the EX01 and EX17(vasp case), both of them show up the WARNING "VASP SCF is not converged!". And the NOT_YET file shows up, saying that "The time interval to call MATLAB is too short". I try to increase the given 300s to 1800s, it does not work. So, I guess I must miss something. Could someone do me a favor to examine my calculation of EX17? 

Thanks a lot.

Attached is the files I ran for EX17.

Bingo

[Qiang Zhu]

I would suggest the following link for the beginners.

http://han.ess.sunysb.edu/uspex_manual/sect0013.html

If you run Ex01, make sure that you already installed VASP and configured the job submission with USPEX (USPEX needs to know how to run VASP in your machine). If you call VASP via job submission system, please refer to 

http://han.ess.sunysb.edu/uspex_manual/faq_job_submit.html

Best,

Qiang

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Qiang Zhu (Research Assistant Professor)
ESS 365
Department of Geosciences
Stony Brook University
NY 11794-2100

http://uspex.stonybrook.edu/qzhu.html

[Bingo Wang]

Dear Dr. Zhu,

Thanks for your reply. I did carefully read the manual, especially the section you suggested, before I posted this message. And I am totally for sure that the VASP binary is available at the running folder.(which vasp yields the correct vasp path). I carefully examined this issue after receiving your reply. I found that the submitting script(e.g. myrun) is correctly located at the CalcFolder# and the PBS setting in myrun are correct as well. But the error " Error reading item 'VCAIMAGES' from file INCAR." shows up. This is because there is not VASP input files for the calculation in the current running folder. So, the problem now is USPEX will not go the CalcFolder# but submit the script at the root folder of EX01. 

Is there any wrong with the code "[a,b]=unix(['qsub myrun'])" ? I am not very familiar with matlab string programming.

Thanks

Bingo

[Qiang Zhu]

There is no 'myrun' under the root folder. If you run qsub myrun under root folder, I think it will complain the myrun file is not found. 

1, To check it, you can directly go to Calcfold1, and type qsub myrun, see if the job can be submitted correctly.

2, Be careful with checkStatus_local.m as well. It won't work if you just use the template provided by us.

Qiang