[Wien] hf calculations

[tran at theochem.tuwien.ac.at]

Hi,

For hf calculations the scratch directory needs to be the same as the
working directory. You have to set your SCRATCH as ./

We will change that in the next release of WIEN2k such that hf works also
with another directory for scratch.

F. Tran

On Fri, 13 Dec 2013, Sebastien Petit wrote:

> Dear,
> 
> I try to use Wien2k + hybrid calculation  on a very simple compound MgO
> (obviously, this is a test).
> 
> The version of wien2k is : WIEN2k_13.1 (Release 17/6/2013).
> 
> i) The DFT calculation seems ok.
>  My batch is
> #!/bin/bash
>  init_lapw -vxc 13 -ecut -6.0  -numk 1000 -b
>  run_lapw -ec 0.0001 -NI
> exit
>  The calculation gives a "GAP" of 4.764 eV (as in exercice 13 of
> http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf)
> 
> ii) After a save_lapw, i use the programs init_hf_lapw (with NBAND=12 and a 4x4x4 k-point mesh without reduction)
> and run_lapw -hf -ec 0.0001 -NI and ...
> The message are :
> LAPW0 END
>  LAPW0 END
>  LAPW1 END
> mv: ne peut évaluer `MgO.vector': Aucun fichier ou répertoire de ce type
>  LAPW1 END
> mv: ne peut évaluer `MgO.vectorhf_old': Aucun fichier ou répertoire de ce type
> FOURIR2 - Error
> 
> >   stop error
> 
> 
> iii) In the log file, I can read :
> 
>  (x) lapw0 -grr
>  (x) lapw0
>  (x) lapw1
>  (x) lapw1
>  (x) lapw2
> 
> In the scratch disk, I find the file  called MgO.vector (generated by the first  lapw1). But, i don't
> have the MgO.vectorhf file (generated by the second lapw1, yes ? no ?)...
> 
> 
> I think it is a very "simple" mistake, but i can not find it ... --))
> 
> Thanks  for your help
> 
> Sebastien Petit
> 
> 
> 
>