[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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