1) Use runsp_c. 2) First converge with U=7, then increase. 3) Reduce your RMTs by a further 5-10%. 4) Look at the PBE/mBJ DOS to see what is going wrong, don't just look at the 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, 05:13 shamik chakrabarti <shamik15041...@gmail.com> wrote: > > > 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 >>>>>>> _______________________________________________ >>>>>>> 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