Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 19. 2. 2015 15:07:20
Předmět: Re: [Wien] inverse participation ratio
A small comment on what Peter suggested. It would not be hard to
modify aim to use a clmval since the code has similarities to lapw5
where
.
-- Původní zpráva --
Od: Laurence Marks l-ma...@northwestern.edu
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 19. 2. 2015 15:07:20
Předmět: Re: [Wien] inverse participation ratio
A small comment on what Peter suggested. It would not be hard to
modify
...@northwestern.edu
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 19. 2. 2015 15:07:20
Předmět: Re: [Wien] inverse participation ratio
A small comment on what Peter suggested. It would not be hard to
modify aim to use a clmval since the code has
for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 19. 2. 2015 15:07:20
Předmět: Re: [Wien] inverse participation ratio
A small comment on what Peter suggested. It would not be hard to modify aim
to use a clmval since the code has similarities to lapw5 where that is
already done - look
semiconductor.
Physical Review B, 69(8), 085207.
-- Původní zpráva --
Od: Laurence Marks l-ma...@northwestern.edu
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 19. 2. 2015 15:36:40
Předmět: Re: [Wien] inverse participation ratio
I do try and trap
Pavel,
If you can compute the electron density on a grid of points in
any region you can integrate it to get the total charge. You can
do the sampling of the grid using wien2k. For the integration
you can use critic2:
integration of the density:
Yu, M. and Trinkle, D., J. Chem. Phys. 134 (2011)
A small comment on what Peter suggested. It would not be hard to modify aim
to use a clmval since the code has similarities to lapw5 where that is
already done - look for the switch in lapw5 then do something similar in
aim. (I am slightly surprised it is not already there.)
Using filtvec or
I'm pretty sure mixer works that way (unless Lauri has broken it
recently ?):
when you provide just a case.clmval file (no clmcor, no clmsum_old !!!)
it cannot mix anything, just transfer clmval into clmsum.
And to switch off renormalization, put NO for NORM in case.inm.
On 02/19/2015
I do try and trap various odd cases during a normal scf run, and have never
thought of just using mixer as a conversion so it might be broken by a trap
:-(. I am pretty sure I put something in for the next version for some
other reasons that probably breaks this; there might already be something
Small addendum. It might make things simpler to write a small clm2val
code, only about 20 lines of Fortran (or C) rather than fiddling the mixer.
Test it using lapw5 with valence versus full options. Someone may even have
written one.
___
Professor Laurence Marks
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