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