After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31), it shows warning in total energy. Then I searched case.scf file and found ":NEC01: NUCLEAR AND ELECTRONIC CHARGE 188.00000 187.98488 :WAR : NEC01: average large charge leakage: 5.038470138648184E-003 e/atom". If I increase RMT values of Pb/I, the foolwing message is shown after the initialization step "atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS atom 1 has a large sphere and is a heavy element, consider setting HDLOs and/or larger LVNS". There is no warning in total energy for the last and upto 6th last iterations. May I ignor this warning and continue the calculation?
Kindly guide me. On Tue, 14 Jan 2020, 15:57 Subhasis Panda, <[email protected]> wrote: > 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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