On Mon, 27 Jan 2020 at 16:23, Laurence Marks <laurence.ma...@gmail.com> wrote:
> Having a metal rather than an insulator is more of an issue than the gap. > > 1) Are you using runsp_c ? The system should not be magnetic, so it will > be both faster and more stable. > No...I am using spin polarization > 2) First converge with PBE, then turn +U on. Maybe only use 5 eV first. > Test versus the U value. > With PBE there is huge underestimation of lattice parameter (by 1.1 Angstorm)...while with PBE+U there is less overestimation (by 0.5 Angstorm) . I have seen with U = 7 eV there is no Ghostband error while with U=8 or 9 eV there is Ghostband error. > 3) Reduce your RMTs by 5-10%. While larger values can be faster, they can > also be less stable. > I have reduced RMT by 6% during structure optimization. > 4) Look at the PBE/mBJ DOS to see what is going wrong. > PBE is giving metallic dos while mbj is giving 0.278 eV gap > > _____ > 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 27, 2020, 04:36 shamik chakrabarti <shamik15041...@gmail.com> > wrote: > >> Again, in that case we are not getting accurate band gap. With GGA it is >> metallic while the reported value is 2.2 eV with VASP....I have also tried >> mbj, however it gives 0.278 eV >> >> On Mon, 27 Jan 2020 at 16:01, Laurence Marks <laurence.ma...@gmail.com> >> wrote: >> >>> Remove the U, I suspect it is unphysical. Probably it is not acting on >>> the full Sn d semicore states but in fact on the tails of the sulphur. >>> >>> _____ >>> 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 27, 2020, 04:22 shamik chakrabarti <shamik15041...@gmail.com> >>> wrote: >>> >>>> But in that case also we are getting ghostband error...with GGA it is >>>> running fine, while with GGA+U with U=9 eV for 4d of Sn....the ghostband >>>> error appears with -1.56 ry for Sn-d in case.in1...what to do? >>>> >>>> On Mon, 27 Jan 2020 at 15:42, Laurence Marks <laurence.ma...@gmail.com> >>>> wrote: >>>> >>>>> The ghostbands almost certainly arise because of the change you made >>>>> to the d-orbital linearization energy. >>>>> >>>>> I strongly recommend that you stay with the default linearization >>>>> energies and don't adjust them yourself. >>>>> >>>>> _____ >>>>> 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 Sun, Jan 26, 2020, 23:27 shamik chakrabarti < >>>>> shamik15041...@gmail.com> wrote: >>>>> >>>>>> Dear Wien2k users, >>>>>> >>>>>> We have successfully completed the >>>>>> simulation of SnS2 with GGA. However, the simulation show zero bandgap. >>>>>> Hence, we have applied U=9 eV ( Ref: >>>>>> >>>>>> Phys. Chem. Chem. Phys., 2016, 18, 318) to 4d orbital of Sn.. The >>>>>> simulation then get stuck with ghostband error. >>>>>> >>>>>> >>>>>> We have modified the case.in1 file as below: >>>>>> >>>>>> >>>>>> WFFIL EF=.129818581025 (WFFIL, WFPRI, ENFIL, SUPWF) >>>>>> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT >>>>>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global >>>>>> APW/LAPW) >>>>>> 2 -0.15 0.002 CONT 1 >>>>>> 2 0.30 0.000 CONT 1 >>>>>> 0 0.30 0.000 CONT 1 >>>>>> 1 0.30 0.000 CONT 1 >>>>>> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global >>>>>> APW/LAPW) >>>>>> 0 -1.02 0.002 CONT 1 >>>>>> 0 0.30 0.000 CONT 1 >>>>>> 1 0.30 0.000 CONT 1 >>>>>> K-VECTORS FROM UNIT:4 -9.0 1.5 57 emin / de (emax=Ef+de) >>>>>> / nband >>>>>> >>>>>> . >>>>>> In this file *we have changed the energy parameter of Sn d orbital >>>>>> from -1.56 to -0.2/-0.15. *With this change the structural >>>>>> optimization by change in volume (with a:b:c >>>>>> =constant) and c/a optimization has run fine. However, with this >>>>>> optimized structure when we move on to run DOS, Ghost band appears as >>>>>> below: >>>>>> >>>>>> QTL-B VALUE .EQ. 27.87299 in Band of energy 0.11786 ATOM= 1 >>>>>> L= 2 >>>>>> Check for ghostbands or EIGENVALUES BELOW XX messages >>>>>> Adjust your Energy-parameters for this ATOM and L (or use -in1new >>>>>> switch), check RMTs !!! >>>>>> >>>>>> >>>>>> :WARN : QTL-B value eq. 27.87 in Band of energy 0.11786 ATOM= >>>>>> 1 L= 2 >>>>>> :WARN : You should change the E-parameter for this atom and L-value >>>>>> in case.in1 (or try the -in1new switch) >>>>>> >>>>>> I am sending the struct file with this mail. >>>>>> >>>>>> Looking forward to your reply eagerly. >>>>>> >>>>>> with regards, >>>>>> -- >>>>>> Dr. Shamik Chakrabarti >>>>>> Research Fellow >>>>>> Department of Physics >>>>>> Indian Institute of Technology Patna >>>>>> Bihta-801103 >>>>>> Patna >>>>>> Bihar, India >>>>>> _______________________________________________ >>>>>> 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=kmN1LeEGmnqZyK6fkorEO37cF5jRT8Dr0tet9UXxPjU&s=EXFqio0d6vvf6xwGpm3bOSsRFXvzAphZ45CkFZsd8mY&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=kmN1LeEGmnqZyK6fkorEO37cF5jRT8Dr0tet9UXxPjU&s=eq3HZofHw3iu92VzCZxXQk-AUZpr544jWpoWfh1K0WQ&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=dzryRSmTAEgma0U0YLPYRBrIcVOUKHdz6bAdUq0C82o&s=XRnYA_MwFGEwsEUbxQ7x-IbLsj9rRTApkBUdKY9bjGo&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=dzryRSmTAEgma0U0YLPYRBrIcVOUKHdz6bAdUq0C82o&s=If1oB6ZLHJgrFMubhK06lhO0N1if6PQ1omh9g7BAwxY&e=> >>>>> >>>> >>>> >>>> -- >>>> Dr. Shamik Chakrabarti >>>> Research Fellow >>>> Department of Physics >>>> Indian Institute of Technology Patna >>>> Bihta-801103 >>>> Patna >>>> Bihar, India >>>> _______________________________________________ >>>> 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=dzryRSmTAEgma0U0YLPYRBrIcVOUKHdz6bAdUq0C82o&s=XRnYA_MwFGEwsEUbxQ7x-IbLsj9rRTApkBUdKY9bjGo&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=dzryRSmTAEgma0U0YLPYRBrIcVOUKHdz6bAdUq0C82o&s=If1oB6ZLHJgrFMubhK06lhO0N1if6PQ1omh9g7BAwxY&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=ompX2Iode0vZnYmczpOeTGhd5Co2pIZpBL1r56Ri8Ls&s=A3QPsh8F8rdbeMM2pkIwwXyktqT76OkEP_OK_mrNgvk&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=ompX2Iode0vZnYmczpOeTGhd5Co2pIZpBL1r56Ri8Ls&s=pVlJG9brP99Q6d20EXpFAImfo1VnqZ-fZ62RqKZ7d08&e=> >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> _______________________________________________ >> 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=ompX2Iode0vZnYmczpOeTGhd5Co2pIZpBL1r56Ri8Ls&s=A3QPsh8F8rdbeMM2pkIwwXyktqT76OkEP_OK_mrNgvk&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=ompX2Iode0vZnYmczpOeTGhd5Co2pIZpBL1r56Ri8Ls&s=pVlJG9brP99Q6d20EXpFAImfo1VnqZ-fZ62RqKZ7d08&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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
_______________________________________________ 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