You positions are wrong -- just look at them! You have PbI6 with overlapping atoms because you have 0.33330000 for instance, and need 0.33333333.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Jan 13, 2020, 23:10 Subhasis Panda <onnyorup....@gmail.com> wrote: > 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. > > ------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk&s=F_DYy0vIEA6uIF-GJQw1ZgZk1Pfz0hahddlPsIpgP_Y&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk&s=sNrFGmjVtgt4lDtr4mSYt1P3Lzgpi-j1F77vroMY5Ck&e= >
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