[Wien] (Problems of dstart (empty case.clmsum)

[Antoine Villesuzanne]

Is your case.inst file consistent with your case.struct file ? If not (for 
example, if you modified the number of non-equivalent atoms in case.struct 
without updating the case.inst file), lstart will send no error message but 
dstart will not run properly (luckily).


Antoine Villesuzanne
ICMCB-CNRS
87, Av. Dr. A. Schweitzer
33608 Pessac Cedex
Tél. 33 (0) 540008459
Fax 33 (0) 540008373
----- Original Message ----- 
From: "Mehmood, Faisal" <faisal at phys.ksu.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, February 03, 2006 3:59 PM
Subject: RE: [Wien] (Problems of dstart (empty case.clmsum)


>> Could it be that you have the lattice parameters in Ang
>> instead of bohr in your case.struct file ?
> That is not the problem, that was infact the last thing I tried to
> change lattice parameters to Ang by hand but It did no solve the problem
> ofcourse.
> The actual papmetrs should be studies as
> ---------------------------
> copd111
> P   LATTICE,NONEQUIV.ATOMS: 33
> MODE OF CALC=RELA unit=ang
> 15.881971 10.587981 43.225250 90.000000 90.000000120.000000
> ---------------------
> Can you please try with this and give some idea that what could be wrong
> in dstart?
> Thank you very much for replying.
> Faisal
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