[Wien] Indium EFG

[Sergio Yanuen Rodriguez]

Dear Wien2k users:

I am trying to reproduce the results of the handout for the calculation of
electric field gradient for Indium. The steps I followed are:

1.-Construct the case.struct file as indicated in the manual.
2.-Start the calculation with init_lapw set GGA with a separation energy
of        -6.5 Ry, Rkmax=7 and 40 k points.
3.-Run this case to self consistency run_lapw -ec 0.000001.
4.-Save calculation save_lapw In_scf.
5.Construct the case.int file as specified.
6.-Modify the case.in2 file by changing on the first line TOT by EFG.
7.-Run lapw2 (x lapw2 -efg).

Here is when I get an error message, and I cannot get the case.output2 file.

Does anyone know what am I doing wrong? Any help is really appreciated.

Thanks

Sergio Y. Rodriguez
Physics Department
Texas A&M University