[Wien] HfN calculation stoped after few cycles

Darek Chrobak Dariusz.chrobak at tkk.fi
Tue Sep 13 15:39:38 CEST 2005


Dear Wien users,

I am trying to calculate DOS for HfN (fcc) compound using Wien2k_04.8 
software compiled with ifc7.0 and mkl7.0 (SUSE linux 9.2).
I am using case.in1 file as follows:

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  1.10    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 1   -2.16      0.010 CONT 1
 1    0.30      0.000 CONT 1
 3    0.70      0.000 CONT 1
 3   -0.85      0.010 CONT 1
 2    0.90      0.010 CONT 1
 0    0.30      0.000 CONT 1
  1.10    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0   -1.16      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -5.0       1.5      emin/emax window

After 6 cycles I got error:

in cycle 7    ETEST: 1.3444480000000000   CTEST: .2056601
FORTRAN STOP  LAPW0 END
FORTRAN STOP  LAPW1 END
                                                                                                                              

                                                                                                                              

Input/Output Error 141: Invalid real
 
   In Procedure: fermi_tetra
        At Line: 480
 
      Statement: List-Directed READ
           Unit: 30
   Connected To: hfn1.energy
           Form: Formatted
         Access: Sequential
Records Read   : 36
Records Written: 0
 
Current I/O Buffer:
 
 0.142857142857E+00 0.142857142857E+00-0.142857142857E+00         2   
538 <.....
                                      !

Could somebody tell me what means this error and how could I avoid 
problem like above.

With best regards
Darek Chrobak




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