Dear all, I apologize for the frequent questions this week, but it's my
first time using this correction method.
I am currently studying a molecule in the gas phase and utilizing the
vdw_corr= MBD. I'm using QE7.1. So far, the relaxation, SCF, and NSCF
steps have proceeded without any issues. However, when attempting to
calculate the PDOS, in the pdos.out , I'm encountering the following error
message:
------
*Using Slab Decomposition Message from routine read_file_new: ***
vdW-TS term will be missing in potential ****
------
in the read_file_new.f90 you can find:
------
!
* ... recalculate the potential - FIXME: couldn't make ts-vdw work ! IF (
ts_vdw) THEN ! CALL tsvdw_initialize() ! CALL set_h_ainv() CALL
infomsg('read_file_new','*** vdW-TS term will be missing in potential
***') ts_vdw = .false.*
-----------
I repeat the calculation with
ts_vdw_isolated=false
but i obtain the same error in the pdos.out
Could you provide guidance on resolving it?
Thanks for your help!
Corina
IBS Center for Quantum Nanoscience
Seoul, South Korea
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