You certainly don't want both lines active.
For a simultaneous optimization of internal coordinates, the recommended
command in optimize.job is to add -min to the run-command:
runsp_lapw -nlvdw -fc 1 -ec 0.001 -min
An older alternative (usually not recommended) is:
min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "
On 8/12/20 11:03 AM, shamik chakrabarti wrote:
Dear Wien2k users,
I have edited the optimized.job by
uncommenting the following two lines for running simultaneous
optimization of atomic coordinates with a,b,c:
runsp_lapw -nlvdw -ec 0.0001
min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "
Is this method is correct?
Looking forward to hearing from you.
Thanks in advance
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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P.Blaha
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