SCPH relaxation #254
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RicardoCecconello
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I "solved" it by setting MIXBETA_CELL = 0. However, in this case, the final strain (displacement gradient tensor u_{mu nu}) is always the same as the one from the input file, for every temperature (from 0 to 50 K). I also changed the &strain block, but this issue continued. It happens for other pressures as well. |
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Dear Dr. Tadano,
I'm trying to do a SCPH relaxation of the cell and the positions, but at the first temperature (0 K), on Structure loop 2, the calculation doesn't converge and shows a warning that the modes have zero frequencies.
The SCPH, CELL, RELAX, DISPLACE and STRAIN block on the input are as follows:
Do you have any clues on what's going wrong?
Besides that, I have another question: does the total Helmholtz energy (F_{total}) printed on .scph_thermo file, created with the cell relaxation option, include the pV (pressure * volume) term, or do we need to add it manually to investigate the Gibbs energy of the system?
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