Re: [Wien] Error during scf calculation of PbI2
Dear Prof. Marks, Actually we are trying to estimate the formation energy of RbPbI3 in the orthorhombic phase and wanted to check its chemical stability. As RbPbI3 -> RbI + PbI2, we are trying to estimate the energy for RbI and PbI2 respectively so that we could conclude whether the process is endo/exothermic in nature. On Thu, Jan 16, 2020 at 8:10 PM Laurence Marks wrote: > This is not straightforward. > > The leakage is a bit large, and you can avoid it by either increasing the > RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or > using a numerical value, e.g. 0.999). The second uses dstart to put the > tails from the core into the interstitial. All three are more advanced > methods, as are HDLOs. > > I expect the difference in total energy is much smaller than the intrinsic > errors of the functional. Since, if I remember correctly, you are comparing > different iodides I would ignore it for the moment. There are other things > such as spin-orbit coupling (Pb & I are heavy) that could be important. > > N.B.: for comparisons ensure that the Pb atoms all your calculations have > the same RMT. > > _ > 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 Thu, Jan 16, 2020, 07:47 Subhasis Panda wrote: > >> 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 CHARGE188.0 187.98488 >> :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, >> 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 < >>> laurence.ma...@gmail.com> wrote: >>> You positions are wrong -- just look at them! You have PbI6 with overlapping atoms because you have 0. for instance, and need 0.. _ 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 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 90.00 90.00120.00 > ATOM -1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Pb NPT= 781 R0=0.0500 RMT=2.5000 Z: 82.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0. Y=0.6667 Z=0.2675 > MULT= 6 ISPLIT= 8 > -2: X=0.6667 Y=0. Z=0.7325 > -2: X=0. Y=0. Z=0.2675 > -2: X=0.6667 Y=0.3334 Z=0.7325 > -2: X=0.3334 Y=0.6667 Z=0.2675 > -2: X=0. Y=0. Z=0.7325 > I NPT= 781 R0=0.1000 RMT=2.5000 Z: 53.000 > LOCAL ROT MATRIX:0.000 0.500 0.8660254 > 0.000-0.8660254 0.500 > 1.000 0.000 0.000 > 12 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0. > -1 1 0 0. > 0 0-1 0. >1 > -1 1 0 0. > -1 0 0 0. > 0 0 1 0. >2 > -1 0 0 0. > 0-1 0 0. > 0 0-1 0. >3 > -1 1 0 0.
Re: [Wien] Error during scf calculation of PbI2
This is not straightforward. The leakage is a bit large, and you can avoid it by either increasing the RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or using a numerical value, e.g. 0.999). The second uses dstart to put the tails from the core into the interstitial. All three are more advanced methods, as are HDLOs. I expect the difference in total energy is much smaller than the intrinsic errors of the functional. Since, if I remember correctly, you are comparing different iodides I would ignore it for the moment. There are other things such as spin-orbit coupling (Pb & I are heavy) that could be important. N.B.: for comparisons ensure that the Pb atoms all your calculations have the same RMT. _ 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 Thu, Jan 16, 2020, 07:47 Subhasis Panda wrote: > 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 CHARGE188.0 187.98488 > :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, 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 >> wrote: >> >>> You positions are wrong -- just look at them! You have PbI6 with >>> overlapping atoms because you have 0. for instance, and need >>> 0.. >>> >>> _ >>> 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 >>> 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 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=0.0500 RMT=2.5000 Z: 82.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.6667 Z=0.2675 MULT= 6 ISPLIT= 8 -2: X=0.6667 Y=0. Z=0.7325 -2: X=0. Y=0. Z=0.2675 -2: X=0.6667 Y=0.3334 Z=0.7325 -2: X=0.3334 Y=0.6667 Z=0.2675 -2: X=0. Y=0. Z=0.7325 I NPT= 781 R0=0.1000 RMT=2.5000 Z: 53.000 LOCAL ROT MATRIX:0.000 0.500 0.8660254 0.000-0.8660254 0.500 1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. -1 1 0 0. 0 0-1 0. 1 -1 1 0 0. -1 0 0 0. 0 0 1 0. 2 -1 0 0 0. 0-1 0 0. 0 0-1 0. 3 -1 1 0 0. 0 1 0 0. 0 0 1 0. 4 0-1 0 0. -1 0 0 0. 0 0 1 0. 5 0 1 0 0. -1 1 0 0. 0 0-1 0. 6 0-1 0 0. 1-1 0 0. 0 0 1 0. 7 0 1 0 0. 1 0 0 0. 0 0-1 0. 8 1-1 0 0. 0-1 0 0. 0 0-1 0. 9 1 0 0 0. 0 1 0 0. 0 0 1 0.
Re: [Wien] Error during scf calculation of PbI2
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 CHARGE188.0 187.98488 :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, 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 > wrote: > >> You positions are wrong -- just look at them! You have PbI6 with >> overlapping atoms because you have 0. for instance, and need >> 0.. >> >> _ >> 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 >> 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 90.00 90.00120.00 >>> ATOM -1: X=0. Y=0. Z=0. >>> MULT= 1 ISPLIT= 4 >>> Pb NPT= 781 R0=0.0500 RMT=2.5000 Z: 82.000 >>> LOCAL ROT MATRIX:1.000 0.000 0.000 >>> 0.000 1.000 0.000 >>> 0.000 0.000 1.000 >>> ATOM -2: X=0. Y=0.6667 Z=0.2675 >>> MULT= 6 ISPLIT= 8 >>> -2: X=0.6667 Y=0. Z=0.7325 >>> -2: X=0. Y=0. Z=0.2675 >>> -2: X=0.6667 Y=0.3334 Z=0.7325 >>> -2: X=0.3334 Y=0.6667 Z=0.2675 >>> -2: X=0. Y=0. Z=0.7325 >>> I NPT= 781 R0=0.1000 RMT=2.5000 Z: 53.000 >>> LOCAL ROT MATRIX:0.000 0.500 0.8660254 >>> 0.000-0.8660254 0.500 >>> 1.000 0.000 0.000 >>> 12 NUMBER OF SYMMETRY OPERATIONS >>> -1 0 0 0. >>> -1 1 0 0. >>> 0 0-1 0. >>>1 >>> -1 1 0 0. >>> -1 0 0 0. >>> 0 0 1 0. >>>2 >>> -1 0 0 0. >>> 0-1 0 0. >>> 0 0-1 0. >>>3 >>> -1 1 0 0. >>> 0 1 0 0. >>> 0 0 1 0. >>>4 >>> 0-1 0 0. >>> -1 0 0 0. >>> 0 0 1 0. >>>5 >>> 0 1 0 0. >>> -1 1 0 0. >>> 0 0-1 0. >>>6 >>> 0-1 0 0. >>> 1-1 0 0. >>> 0 0 1 0. >>>7 >>> 0 1 0 0. >>> 1 0 0 0. >>> 0 0-1 0. >>>8 >>> 1-1 0 0. >>> 0-1 0 0. >>> 0 0-1 0. >>>9 >>> 1 0 0 0. >>> 0 1 0 0. >>> 0 0 1 0. >>> 10 >>> 1-1 0 0. >>> 1 0 0 0. >>> 0 0-1 0. >>> 11 >>> 1 0 0 0. >>> 1-1 0 0. >>> 0 0 1 0. >>> 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=F_DYy0vIEA6uIF-GJQw1ZgZk1Pfz0hahddlPsIpgP_Y= >>> SEARCH the MAILING-LIST at: >>>
Re: [Wien] Error during scf calculation of PbI2
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 wrote: > You positions are wrong -- just look at them! You have PbI6 with > overlapping atoms because you have 0. for instance, and need > 0.. > > _ > 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 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 90.00 90.00120.00 >> ATOM -1: X=0. Y=0. Z=0. >> MULT= 1 ISPLIT= 4 >> Pb NPT= 781 R0=0.0500 RMT=2.5000 Z: 82.000 >> LOCAL ROT MATRIX:1.000 0.000 0.000 >> 0.000 1.000 0.000 >> 0.000 0.000 1.000 >> ATOM -2: X=0. Y=0.6667 Z=0.2675 >> MULT= 6 ISPLIT= 8 >> -2: X=0.6667 Y=0. Z=0.7325 >> -2: X=0. Y=0. Z=0.2675 >> -2: X=0.6667 Y=0.3334 Z=0.7325 >> -2: X=0.3334 Y=0.6667 Z=0.2675 >> -2: X=0. Y=0. Z=0.7325 >> I NPT= 781 R0=0.1000 RMT=2.5000 Z: 53.000 >> LOCAL ROT MATRIX:0.000 0.500 0.8660254 >> 0.000-0.8660254 0.500 >> 1.000 0.000 0.000 >> 12 NUMBER OF SYMMETRY OPERATIONS >> -1 0 0 0. >> -1 1 0 0. >> 0 0-1 0. >>1 >> -1 1 0 0. >> -1 0 0 0. >> 0 0 1 0. >>2 >> -1 0 0 0. >> 0-1 0 0. >> 0 0-1 0. >>3 >> -1 1 0 0. >> 0 1 0 0. >> 0 0 1 0. >>4 >> 0-1 0 0. >> -1 0 0 0. >> 0 0 1 0. >>5 >> 0 1 0 0. >> -1 1 0 0. >> 0 0-1 0. >>6 >> 0-1 0 0. >> 1-1 0 0. >> 0 0 1 0. >>7 >> 0 1 0 0. >> 1 0 0 0. >> 0 0-1 0. >>8 >> 1-1 0 0. >> 0-1 0 0. >> 0 0-1 0. >>9 >> 1 0 0 0. >> 0 1 0 0. >> 0 0 1 0. >> 10 >> 1-1 0 0. >> 1 0 0 0. >> 0 0-1 0. >> 11 >> 1 0 0 0. >> 1-1 0 0. >> 0 0 1 0. >> 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=F_DYy0vIEA6uIF-GJQw1ZgZk1Pfz0hahddlPsIpgP_Y= >> 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=sNrFGmjVtgt4lDtr4mSYt1P3Lzgpi-j1F77vroMY5Ck= >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
Re: [Wien] Error during scf calculation of PbI2
You positions are wrong -- just look at them! You have PbI6 with overlapping atoms because you have 0. for instance, and need 0.. _ 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 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 90.00 90.00120.00 > ATOM -1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Pb NPT= 781 R0=0.0500 RMT=2.5000 Z: 82.000 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0. Y=0.6667 Z=0.2675 > MULT= 6 ISPLIT= 8 > -2: X=0.6667 Y=0. Z=0.7325 > -2: X=0. Y=0. Z=0.2675 > -2: X=0.6667 Y=0.3334 Z=0.7325 > -2: X=0.3334 Y=0.6667 Z=0.2675 > -2: X=0. Y=0. Z=0.7325 > I NPT= 781 R0=0.1000 RMT=2.5000 Z: 53.000 > LOCAL ROT MATRIX:0.000 0.500 0.8660254 > 0.000-0.8660254 0.500 > 1.000 0.000 0.000 > 12 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0. > -1 1 0 0. > 0 0-1 0. >1 > -1 1 0 0. > -1 0 0 0. > 0 0 1 0. >2 > -1 0 0 0. > 0-1 0 0. > 0 0-1 0. >3 > -1 1 0 0. > 0 1 0 0. > 0 0 1 0. >4 > 0-1 0 0. > -1 0 0 0. > 0 0 1 0. >5 > 0 1 0 0. > -1 1 0 0. > 0 0-1 0. >6 > 0-1 0 0. > 1-1 0 0. > 0 0 1 0. >7 > 0 1 0 0. > 1 0 0 0. > 0 0-1 0. >8 > 1-1 0 0. > 0-1 0 0. > 0 0-1 0. >9 > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. > 10 > 1-1 0 0. > 1 0 0 0. > 0 0-1 0. > 11 > 1 0 0 0. > 1-1 0 0. > 0 0 1 0. > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=F_DYy0vIEA6uIF-GJQw1ZgZk1Pfz0hahddlPsIpgP_Y= > 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=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=QlCVOjy3D7iOujofzRijXhFdn6mVaRu9e8H3STBY3Mk=sNrFGmjVtgt4lDtr4mSYt1P3Lzgpi-j1F77vroMY5Ck= > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error during scf calculation of PbI2
Yes, the SELECT error can be due to a bad struct file: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html You are correct to post the struct file as the problem is likely do to it. I see 0.6667 in your struct file below instead of perhaps 0.6667, did you check if you have the 2/3 and 1/3 problem with your struct file: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14955.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10094.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06287.html On 1/13/2020 10:13 PM, Subhasis Panda 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 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Pb NPT= 781 R0=0.0500 RMT= 2.5000 Z: 82.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.6667 Z=0.2675 MULT= 6 ISPLIT= 8 -2: X=0.6667 Y=0. Z=0.7325 -2: X=0. Y=0. Z=0.2675 -2: X=0.6667 Y=0.3334 Z=0.7325 -2: X=0.3334 Y=0.6667 Z=0.2675 -2: X=0. Y=0. Z=0.7325 I NPT= 781 R0=0.1000 RMT= 2.5000 Z: 53.000 LOCAL ROT MATRIX: 0.000 0.500 0.8660254 0.000-0.8660254 0.500 1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. -1 1 0 0. 0 0-1 0. 1 -1 1 0 0. -1 0 0 0. 0 0 1 0. 2 -1 0 0 0. 0-1 0 0. 0 0-1 0. 3 -1 1 0 0. 0 1 0 0. 0 0 1 0. 4 0-1 0 0. -1 0 0 0. 0 0 1 0. 5 0 1 0 0. -1 1 0 0. 0 0-1 0. 6 0-1 0 0. 1-1 0 0. 0 0 1 0. 7 0 1 0 0. 1 0 0 0. 0 0-1 0. 8 1-1 0 0. 0-1 0 0. 0 0-1 0. 9 1 0 0 0. 0 1 0 0. 0 0 1 0. 10 1-1 0 0. 1 0 0 0. 0 0-1 0. 11 1 0 0 0. 1-1 0 0. 0 0 1 0. 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
