[Wien] Problems of WIEN2k in different systems

[Jorissen Kevin]

Hi there,
 
1. If all the input is identical, then one of the installations is probably corrupted.  Try to reproduce the examples in the WIEN UG or compare with other reliable data.  Or find out in which program the two versions start to differ.  Compile without optimization : does that change anything?
 
2. I don't really know how lstart chooses its TRIAL energies ...  But let's look at the energies at the end of its scf cycle (for each atom, its last block in the case.outputst file) : are these reasonable?
 
good luck,
 
Kevin.
 
 
 
Kevin Jorissen
 
 
new contact address !!
 
Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.
 
phone  +1 206 543 3904
fax      +1 206 685 0635
 
e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen
 

________________________________

Van: wien-bounces at zeus.theochem.tuwien.ac.at namens kongshi
Verzonden: do 6-10-2005 5:13
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Problems of WIEN2k in different systems



Dear users:

   I have some question of using WIEN2k recently. 

   1) It has same input file but the output is far different. 

     one is SUSE Linux 9.3, Intel ifort 9.0 MKL 8.0 

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.69978

the other is IBM P650  AIX 5.2  xlf  ESSL     

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.95858

 

   2) in my outputst file ( Pr )

    ORBITAL      OCCUPATION     TRIAL ENERGIES

1S            1.000         -8.7025000E+02      

       1S            1.000         -8.7025000E+02      

       2S            1.000         -2.1756250E+02      

       2S            1.000         -2.1756250E+02      

       2P*           1.000         -2.1756250E+02      

       2P*           1.000         -2.1756250E+02      

       2P            2.000         -2.1756250E+02      

       2P            2.000         -2.1756250E+02      

       3S            1.000         -9.6694444E+01      

       3S            1.000         -9.6694444E+01      

       3P*           1.000         -9.6694444E+01      

       3P*           1.000         -9.6694444E+01      

       3P            2.000         -9.6694444E+01      

       3P            2.000         -9.6694444E+01      

       3D*           2.000         -9.6694444E+01      

       3D*           2.000         -9.6694444E+01      

       3D            3.000         -9.6694444E+01      

       3D            3.000         -9.6694444E+01      

       4S            1.000         -5.4390625E+01      

       4S            1.000         -5.4390625E+01      

       4P*           1.000         -5.4390625E+01      

       4P*           1.000         -5.4390625E+01      

       4P            2.000         -5.4390625E+01      

       4P            2.000         -5.4390625E+01      

       4D*           2.000         -5.4390625E+01      

       4D*           2.000         -5.4390625E+01      

       4D            3.000         -5.4390625E+01      

       4D            3.000         -5.4390625E+01      

       5S            1.000         -3.4810000E+01      

       5S            1.000         -3.4810000E+01      

       5P*           1.000         -3.4810000E+01      

       5P*           1.000         -3.4810000E+01      

       5P            2.000         -3.4810000E+01      

       5P            2.000         -3.4810000E+01      

       4F*           2.000         -5.4390625E+01     N

       4F*           0.000         -5.4390625E+01     N

       4F            0.000         -5.4390625E+01     N

       4F            0.000         -5.4390625E+01     N

       5D*           1.000         -3.4810000E+01     N

       5D*           0.000         -3.4810000E+01     N

       6S            1.000         -2.4173611E+01     N

       6S            1.000         -2.4173611E+01     N

The energy of 4D is equal to 4F, which is correct? And how to solve if it's wrong?

 

Thank you ahead.

 

Best wishes,

 

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