[Wien] Use of -in1new switch

[Peter Blaha]

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.okoye at unn.edu.ng <mailto:cmi.okoye at unn.edu.ng>
> 
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671