[Wien] problems with orb calculations

Hong Jiang jiang at fhi-berlin.mpg.de
Thu May 24 16:01:19 CEST 2007


Dear All,
I am just learning how to do orb calculations using wien2k, and have 
come across the following problem when I tried to run a spin-polarized 
calculation:
After one SCF iteration, the program stops at
         x -up orb
with the following I/O error,
  
in cycle 2    ETEST: 0   CTEST: 0
 LAPW0 END
forrtl: severe (59): list-directed I/O syntax error, unit 10, file 
/home/jiang/run/GdN/orb/GdN.dmatup

Does anybody know what is going wrong?    runsp_lapw without -orb runs 
well without any problem. The following are my case.inorb and case.indm 
files

case.inorb
  1  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 2 2 3                         iatom nlorb, lorb
  0                              nsic 0..AMF, 1..SIC, 2..HFM
   0.250  0.000        U J (Ry)   Note: we recommend to use U_eff = U-J 
and J=0
   0.588  0.090        U J

case.indm
-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is 
calculated
 1  2  2  3      index of 1st atom, number of L's, L1
 0 0            r-index, (l,s)index

Thank you very much!
   Hong









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