Dear wien2k users, I'm trying to calculate the formation energy for RbPbI3. For that, I'm trying to estimate the energy of PbI2 and RbI. I've already calculated the energy for RbPbI3.
During the run_lapw step, the following error is encountered. Looking forward to your kind help. "hup: Command not found. LAPW0 END SELECT - Error grep: lapw2*.error: No such file or directory > stop error" I have searched the mailing list for a solution and also tried to run the same by changing RMT values. Still the error persists. I'm not performing any parallel calculations. Following is the struct file. pbi2-3 H LATTICE,NONEQUIV.ATOMS: 2 164_P-3m1 MODE OF CALC=RELA unit=ang 8.613375 8.613375 13.201632 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 82.000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33330000 Y=0.66670000 Z=0.26750000 MULT= 6 ISPLIT= 8 -2: X=0.66670000 Y=0.33330000 Z=0.73250000 -2: X=0.33330000 Y=0.66660000 Z=0.26750000 -2: X=0.66670000 Y=0.33340000 Z=0.73250000 -2: X=0.33340000 Y=0.66670000 Z=0.26750000 -2: X=0.66660000 Y=0.33330000 Z=0.73250000 I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000-0.8660254 0.5000000 1.0000000 0.0000000 0.0000000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 1 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 3 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 4 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 5 0 1 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 6 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 7 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 8 1-1 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 9 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 10 1-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 12 -- Best regards, ------------------------------------------------------------ Subhasis Panda Assistant Professor Department of Physics National Institute of Technology Silchar Assam, India - 788010. -------------------------------------------------------------
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