Issue with getenth.py Script and OUTCAR Reading in CALYPSO-7 (Python 3)

[Yuji Harada]

Dear CALYPSO Community,

I am encountering a couple of issues with the getenth.py script in CALYPSO-7 while using Python 3.

1. Problem with Reading OUTCAR:
   I am running CALYPSO-7 in split mode on a supercomputer for a pilot run. I have generated three structures and performed DFT calculations using VASP. The calculations have converged successfully, and the outputs (OUTCAR and CONTCAR) are available in the same directory (see the attached files). However, CALYPSO does not appear to correctly read the OUTCAR file, as it returns a value of 610612509 in the pso_sor_x file. I would appreciate any insights into why this might be happening or if anyone has encountered a similar issue. Could this be related to the formatting of the OUTCAR file or the way CALYPSO processes it?

2. Issue with Script Modifications Not Being Saved:
   In an attempt to address the above issue, I modified the getenth.py script in the Tools_py3 directory. The part that I changed is as follows:

   • Original (This did not match the format of my OUTCAR):
     osawk = '''awk '/enthalpy is TOTEN =/ {print $5}' ''' + caldir + '''/OUTCAR | tail -1'''
   • Modified to:
     osawk = '''awk '/energy without entropy=/ {print $4}' ''' + caldir + '/OUTCAR | tail -1'

   The modification was made both in my working directory and directly in the Tools_py3/getenth.py file. However, after running calypso.x, I noticed that the changes reverted back to the original state, and the script did not reflect my modifications.

I would be grateful for any guidance on how to ensure the modifications are applied correctly.

Thank you for your help.

Best regards,
Yuji

[Pengyue gao]

The CALYPSO use the script getenth.py to get the enthalpy in the OUTCAR. So, you have to add the "PSTRESS" in the INCAR. You can set "PSTRESS=0.001" for ambient pressure.  After running CALYPSO, it will generate a new getenth.py file. You can prepare a modified getenth.py with a new name, such as new_getenth.py. Then add the line "cp new_getenth.py getenth.py" before the vasp running lines in the submit.sh file.

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[Yuji Harada]

 Thank you for your prompt and helpful response. I realized that I misunderstood the enthalpy extraction process, and there appears to be no issue with the line:  

osawk = '''awk '/enthalpy is TOTEN =/ {print $5}' ''' + caldir + '''/OUTCAR | tail -1'''  

However, I am still unable to extract the enthalpy values from the OUTCAR files. I have attached the relevant files for your reference. Note that calypso.x (v7.3.9) is excluded due to its too large size.

This issue arose when I randomly generated three structures, performed DFT calculations using VASP, and then copied their results (OUTCAR_1-3, CONTCAR_1-3) into the appropriate directory(pilotruns_yuji/). After executing calypso.x again, I noticed that the enthalpy values were not extracted correctly. This can be observed in the directory pilotruns_yuji/results/pso_sor_1.

Could you please advise on how to resolve this issue? I believe you should be able to reproduce the situation by re-executing ./calypso.x.

Your assistance on this matter would be greatly appreciated.

Best regards, 

Yuji