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 <laurence.ma...@gmail.com> 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 <onnyorup....@gmail.com> 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 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, <onnyorup....@gmail.com> >> 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 0.33330000 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= >>>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=igVIvERNb2QNxdXC-b4iMNObwoFR7gnkNHAsUSBsIDE&s=-1qPSkXku1N5XLBJ18ki3BL0yS3_TCxWXU3xP9snkZk&e=> >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=igVIvERNb2QNxdXC-b4iMNObwoFR7gnkNHAsUSBsIDE&s=K-_untGzpQ2BNUopum9zbJGU3YkwqOSlOuEiiByWpGw&e=> >>>> >>> >>> >>> -- >>> >>> >>> >>> 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=igVIvERNb2QNxdXC-b4iMNObwoFR7gnkNHAsUSBsIDE&s=-1qPSkXku1N5XLBJ18ki3BL0yS3_TCxWXU3xP9snkZk&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=igVIvERNb2QNxdXC-b4iMNObwoFR7gnkNHAsUSBsIDE&s=K-_untGzpQ2BNUopum9zbJGU3YkwqOSlOuEiiByWpGw&e= >> > _______________________________________________ > 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. -------------------------------------------------------------
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