[Wien] Problems of WIEN2k in different systems

[kongshi]

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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