[Wien] R0 to big

[Ghosh SUDDHASATTWA]

I do not know the exact reason, but as Prof. Marks suggested we have to
carry out the following 
x struct2cif
cif2struct *.cif

It works fine. 



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Maurits W.
Haverkort
Sent: Monday, August 01, 2011 7:52 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] R0 to big

Dear Peter Blaha and others

I've come accross the following (minor) bug today, which has been
discussed in the mailing-list by several people before, but so far
seemed unreproducible.

If I run the example of TiC and create the struct-file with the use of
w2web, set Atom 1 to Ti, atom 2 to C, then save, click set
[automatically RMT and contue editing] then save and click [save file
and clean up] everything works and R0 of Ti =0.00005.

If I run the example of TiC and create the struc-file with the use of
w2web, set Atom 1 to Ti, atom 2 to C, ALSO set Z=22 for Ti and Z=6 for
C, then save, click set [automatically RMT and continue editing] then
save and click [save file and clean up] THEN R0 of Ti is set to 0.0001,
which produces problems later on. (too big)

This problem has been repeated on two systems with different (recent,
one from today, the other this year) wien2k versions and compilers
(ifort 11.1, or 12).

(PS installation went very smooth today, thanks for the great work!)

Best wishes
Maurits
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