[Wien] TiC output doen not match

Chandrika rcais at cal3.vsnl.net.in
Mon Mar 14 07:14:53 CET 2005

Okay. Thanks

----- Original Message -----
From: "Jorissen Kevin" <Kevin.Jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, March 11, 2005 4:04 PM
Subject: RE: [Wien] TiC output doen not match

I can answer one of your questions :
the '-' in the atom number which distinguishes cubic and non-cubic systems
is put correctly by the symmetry program (which comes a bit later in the
initialization program).  Before you reach that stage, you shouldn't worry
about it.

For the second question :
I don't have the latest version of the TiC test case, but in my version
also, the lattice constants of case.struct differ from those in
As nn works like this :
      read(20,17) A(1),A(2),A(3),alpha,beta,gamma
      if(alpha.eq.0.d0) alpha=90.d0
      if(beta .eq.0.d0) beta =90.d0
      if(gamma.eq.0.d0) gamma=90.d0
      write(66,17) A(1),A(2),A(3),alpha,beta,gamma
this can only mean files were mixed up some time in the package (case.struct
was replaced, but nn was not run again).  I guess it will have to be cleaned
up.  However, you have nothing to worry about - you are doing things

good luck,

Kevin Jorissen

EMAT - Electron Microscopy for Materials Science
Dept. of Physics

UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen

tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be


Van: wien-admin at zeus.theochem.tuwien.ac.at namens Chandrika
Verzonden: vr 11-3-2005 10:13
Aan: Wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] TiC output doen not match

I have have recently started using Wien2k 05 and tried out the example for
TiC. In w2web after putting the the inputs as mentioned in the user guide
book the result for outputnn does not match. Other results also do not
match. The first few lines of our outputnn is :
F                            2
  8.442749  8.442749  8.442749 90.000000 90.000000 90.000000
       1    0.00000000   0.00000000   0.00000000

 The same file from the example for TiC gives

F                            2
  8.178738  8.178738  8.178738 90.000000 90.000000 90.000000
      -1    0.00000000   0.00000000   0.00000000
There is a change in the a, b, c values. If one calculates abc values
from the Angstrom units used as input our values appear to be correct.
Also for a cubic cell -1 (as given in Wien results) does'nt seem right.
I get the same results in shell.
Could you suggest why this is so?

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