[Wien] TiC output doen not match

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Fri Mar 11 11:34:48 CET 2005

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 case.outputnn.
As nn works like this :
!     READ IN LATTICE CONSTANTS                                         
      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 correctly.
good luck,
Kevin Jorissen
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
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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