[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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