Restart calculation with charged box

[Rajorshi Chattopadhyay]

Hello all,

I am trying to restart  a simulation where the box has a net charge. I add the following lines in the input file -

&EXT_RESTART

   RESTART_FILE_NAME Brine_500_IR_Bulk-1.restart

&END EXT_RESTART

FORCE_EVAL/DFT/CHARGE -1

FORCE_EVAL/DFT/SCF/SCF_GUESS RESTART

I find that this works for simulations where the net charge of the cell is 0. However, for charged cells, the calculation does not start.  Am I missing something here ?

Thank you for your help/suggestions.

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With Regards,

Rajorshi Chattopadhyay,

PhD Researcher in Mineralogy/Crystallography,

Institut für Geologie und Mineralogie,

Universität zu Köln, Germany

[Krack Matthias (PSI)]

Hi Rajorshi

 

Basically, the wavefunction restart should also work for charged cells. You cannot change, however, the cell charge on restart.

 

Best regards

 

Matthias

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[Rajorshi Chattopadhyay]

Hi Matthias,

Thanks for your reply. I do not change the cell charge on restart. However, I find that when I change SCF_GUESS to ATOMIC, the calculation restarts. 

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[Krack Matthias (PSI)]

Hi Rajorshi

 

Can you provide a simple case to reproduce your observation?

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[Rajorshi Chattopadhyay]

Hi Matthias,

I have attached a folder that contains the following files:

1. main_eql.inp - input file for equilibration run from where the .wfn and .restart files are generated

2. main.inp - input file for production run (using restart files)

3. ****.wfn - wavefunction restart file

4. ****.restart - simulation restart file

5. main.out - output that I get when I start production run with wavefunction restart

6. coord_eql - starting coordinates of atoms

 I thank you for your help.

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[Krack Matthias (PSI)]

Hi Rajorshi

 

I find that your wfn restart file is empty. SCF RESTART works fine for me with your input files. Make sure that your wfn restart file is not corrupted or truncated.

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