The in1new switch was develope some time ago as an attempt to give
automatically "optimal E-parameters".
This is true in some cases, however, there are cases where in1new
produces a nonsense in1 file. For those reasons it is no longer
recommended (see UG), unless you "know what you are doing".
Compare the case.in1 files, with/without in1new. Also one needs to know
which atoms are there and the corresponding scf1 files are neessary to
find out what the problem is.
Are there any WARNINGS in these scf runs ?
Most likely, forget the in1new results.
Am 06.05.2020 um 17:52 schrieb Chukwuemeka Okoye:
Dear All,
I noticed significant disparity in the outcome of structure optimization
when the -in1new switch is used and when it is not used. Specifically,
the bulk moduli (B0) are quite different. This is despite the fact all
other parameters such as RKmax, kpoints, Ecut, *.in1 etc are the same in
both cases. The only difference is that in one case the the sequence is
init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other
init_lapw , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job.
your kind assistance will be highly appreciated.
Regards
/------------------------------
Chukwuemeka M I *Okoye*
/
/Department of Physics and Astronomy,
/
/University of Nigeria,
/
/Nsukka, Enugu State,
/
/Nigeria/
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng>
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