[Thermo_pw-forum] davcio problem for "qe_7.0+thermo_pw_1.6.1" and "qe_7.0+thermo_pw_1.7.0"

Mpayami mpayami at aeoi.org.ir
Sun Mar 12 11:26:08 CET 2023


Dear Prof. Dal Corso,

Hi.
I have spent lots of time to launch thermo_pw with its corresponding QE version for a "scf_disp" run. The result is as follows:

1)- The two combinations "qe_6.7+thermo_pw-1.5.0"  and  "qe_6.7+thermo_pw-1.4.1" are successfully working.
2}- The two combinations "qe_7.0+thermo_pw-1.6.1"  and  "qe_7.0+thermo_pw-1.7.0" both fail in the course of calculating Born rffective charges
with the following "davcio" error:
""""""""""""""""""""""""""""""""""""'
Error in routine davcio (17):
  unit is not opened
"""""""""""""""""""""""""""""""""""""
Stopping . . .


I think by copying some files into a certain folder this problem can be solved (or any other simpler workaround).
Could you please give a tip to manage this problem?
Obviousely, higher version releases of thermo_pw have more functionalities and are preferred.
Thank you in advance.

With best regards,
Mahmoud Payami



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