With GGA+U with U = 7eV & -1.56 Ry for Sn d in case.in1 we are not getting any Ghostband error...however, with U=8 or 9 eV we are getting the Ghostband error. Again, with U=7 eV we are getting 1.43 eV band gap which is an underestimation with respect to earlier calculation in VASP...........
On Mon, 27 Jan 2020 at 16:06, 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 >> 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 > -- 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