Re: [Wien] inverse participation ratio

2015-02-23 Thread Peter Blaha
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

Re: [Wien] inverse participation ratio

2015-02-23 Thread Peter Blaha
. -- 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

Re: [Wien] inverse participation ratio

2015-02-23 Thread Pavel Ondracka
...@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

Re: [Wien] inverse participation ratio

2015-02-22 Thread pavel.ondracka
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

Re: [Wien] inverse participation ratio

2015-02-20 Thread pavel.ondracka
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

Re: [Wien] inverse participation ratio

2015-02-19 Thread Víctor Luaña Cabal
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)

Re: [Wien] inverse participation ratio

2015-02-19 Thread Laurence Marks
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

Re: [Wien] inverse participation ratio

2015-02-19 Thread Peter Blaha
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

Re: [Wien] inverse participation ratio

2015-02-19 Thread Laurence Marks
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

Re: [Wien] inverse participation ratio

2015-02-19 Thread Laurence Marks
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