[Wien] 2Doptimize.job

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Wed May 12 12:47:22 CEST 2010


Dear Dr.Gerhard 

For each volume change there are 41 different c/a ratio changes. Therefore
for 5 volume changes, there will be 205 structure files. 
Are these many structure files allowed for 2Doptimize.job?

Suddhasattwa Ghosh 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Wednesday, May 12, 2010 4:03 PM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] 2Doptimize.job

One of the structure file is 
2D_V_-5.0_COA_48.0.struct

Suddhasattwa Ghosh 


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Wednesday, May 12, 2010 3:20 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] 2Doptimize.job

check if you have too long file names


Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 12. Mai 2010 09:59
An: 'A Mailing list for WIEN2k users'
Betreff: [Wien] 2Doptimize.job

Dear Wien2k users,
I am getting an unusual error during the 2Doptimize
I had selected the default volume changes with my 41 different c/a ratio
changes.
I had uncommented xdstart but I got the message

rm: No match.
Too many ('s.

Can anybody tell me what this message means
Suddhasattwa Ghosh


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