[Wien] error while calculating DOS

[frfan.mail at gmail.com]

Run program lapw1 before running lapw2， maybe lapw2 will work correctly.


Best wishes!


frfan.mail at gmail.com 
Department of physics
Fudan University
Shanghai,China
 
From: Pascal BOULET
Date: 2014-05-03 23:14
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] error while calculating DOS
Well, I expected your struct file would be missing. But if it is not the case, then I do not know. Sorry...

venkatesh chandragiri <venkyphysicsiitm at gmail.com> wrote:
Dear Pascal,

thanks for your prompt reply. The file.20 indicate the case.struct of the system. The folder in which i am doing calculation contains this case.struct file. But after running the command "x lapw2 -up -qtl -c" , the uplapw2.def file does not contain any information other than the a line as given below....


============================

31,'./Fe2VA75In25_SP_SCF.helpup', 'unknown','formatted',0

================================



the uplaw2.def file before DOS calculations looks as given below....

=============================

 2,'Fe2VA75In25_SP_SCF.nshup',    'unknown','formatted',0
 3,'Fe2VA75In25_SP_SCF.in1c',   'unknown','formatted',0
 4,'Fe2VA75In25_SP_SCF.inso',           'unknown','formatted',0
 5,'Fe2VA75In25_SP_SCF.in2c',   'old',    'formatted',0
 6,'Fe2VA75In25_SP_SCF.output2up','unknown','formatted',0
 7,'Fe2VA75In25_SP_SCF.vorbup','unknown','formatted',0
 8,'Fe2VA75In25_SP_SCF.clmvalup','unknown','formatted',0
10,'./Fe2VA75In25_SP_SCF.vectorup', 'unknown','unformatted',9000
11,'Fe2VA75In25_SP_SCF.weightup',    'unknown','formatted',0
13,'Fe2VA75In25_SP_SCF.recprlist',      'unknown','unformatted',9000
14,'Fe2VA75In25_SP_SCF.kgen',        'unknown','formatted',0
15,'Fe2VA75In25_SP_SCF.tmpup',       'unknown','unformatted',0
16,'Fe2VA75In25_SP_SCF.qtlup',       'unknown','formatted',0
17,'Fe2VA75In25_SP_SCF.weightaverup','unknown','formatted',0
18,'Fe2VA75In25_SP_SCF.vspup',       'old',    'formatted',0
19,'Fe2VA75In25_SP_SCF.vnsup',       'unknown','formatted',0
20,'Fe2VA75In25_SP_SCF.struct',         'old',    'formatted',0
21,'Fe2VA75In25_SP_SCF.scf2up','unknown','formatted',0
22,'Fe2VA75In25_SP_SCF.rotlm',   'unknown',    'formatted',0
23,'Fe2VA75In25_SP_SCF.radwfup',   'unknown',    'formatted',0
26,'Fe2VA75In25_SP_SCF.weighup',   'unknown','unformatted',0
27,'Fe2VA75In25_SP_SCF.weighdn',   'unknown','unformatted',0
29,'Fe2VA75In25_SP_SCF.energydn','unknown','formatted',0
30,'Fe2VA75In25_SP_SCF.energyup', 'unknown','formatted',0
32,'Fe2VA75In25_SP_SCF.qdmftup',   'unknown',    'formatted',0
34,'Fe2VA75In25_SP_SCF.oubwinup',   'unknown',    'formatted',0
231,'Fe2VA75In25_SP_SCF.dmftsym',   'unknown',    'formatted',0

===========================================

why the content in the uplapw2.def is removed if i run the command "x lapw2 -up -qtl -c".

thanks you for your earlier suggestion and looking for your response.

with best Regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas,
Department of Physics 
IIT chennai
ph: +91445909693
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>-----------------
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen 
13397 Marseille Cedex 20 
Email: pascal.boulet at univ-amu.fr 
Tel. +33 413 55 18 10 
Fax +33 413 55 18 50

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