Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now working fine.
On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks <[email protected]> wrote: > 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 <[email protected]> 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 >> [email protected] >> >> 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= >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Best regards, ------------------------------------------------------------ Subhasis Panda Assistant Professor Department of Physics National Institute of Technology Silchar Assam, India - 788010. -------------------------------------------------------------
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