[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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