Unable to extract enthalpy: Energy = 610612509

[Yi Zhi Chu]

Dear all,

I believe many have faced this problem before. I'm trying to do a crystal structure prediction with VASP. The calculation runs well as the CALYPSO prediction are converging to our expected structure. However, the enthalpy of all generations are the error value of 610612509. All output files from VASP were generated including the OUTCAR file.

I tried to set PSTRESS= 0.001 as suggested by the previous post but that doesn't help.

I would be much appreciated if anyone has the solution to this error.

Thank you.

Regards,

Yi Zhi

Phd student

Michigan Technological University

[296389682]

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[Sudha Priyanka]

I too have the same issue, yes. I'm not sure why it displays the same energy value for every random structure, which is 610612509. Any assistance with this would be greatly appreciated.

[Yi Zhi Chu]

I checked the script for extracting the enthalpy from OUTCAR and if there is an error extracting the enthalpy value, it will return it as 610612509. So if you see the enthalpy value as 610612509 or null, something is probably wrong with the execution of VASP.

The problem could be that CALYPSO didn't call VASP successfully to start your job. 

Could you please check if VASP runs well by looking into the output files? 

[296389682]

[Pengyue gao]

1. You should check if the VASP work well. If not, please change the path of VASP in the submit.sh file. 
2. If VASP work well, you should check if the "PSTRESS" is added in the INCAR.

3. If 1 and 2 are both right, maybe your force of  the structure is not optimized well. You should increase the optimization  precision, such as KSPACING and EDIFF.