Re: [Wien] Hardware for Wien2k ver. 19

Thank you very much Gavin - I'll use your expert input in trying to refine the configuration. Meanwhile - Yes, SSD is the choice of the 1st HD; RAM is TBD; CUDA - No; NVIDIA is recommended by Wavefunc, but not necessarily high end; in Wien2k I use the auxiliary software XCrysden and am guessing

[Wien] Fwd: WIEN2k Version 19.1

Colleagues, Could you kindly verify my and my coworker's Jeff Spirko's access to the Wien2k website? Thanks ahead, Kamil Klier -- Forwarded message - From: Spirko, Jeffery Date: Tue, Jun 18, 2019 at 10:20 AM Subject: Re: [Wien] WIEN2k Version 19.1 To: Kamil Klier Kamil, Yes

Re: [Wien] BoltzTraP2

I'd like to join this inquiry, with specifics on how to implement parallel BoltzTrap and whether a link to graphic (ps ?) could be mads available. With thanks, Kamil On Sat, Oct 28, 2017 at 10:15 PM, Gavin Abo wrote: > All, > > Just curious, has anyone heard if the new

[Wien] Error in write_inwf when running init_w2w

for a similar error but found none. Any instruction for a fix would be highly appreciated. Why does the caret appear in the error message? Regards, Kamil Klier ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at

[Wien] Fwd: mBJ run stops w/o error message in lapw0

within the CFN cluster and with our installation parameters. Our use of -orb is based on experience with pure ZnO, but the present problem persists with or without running LDA+U. Any hint/advice/experience would be highly appreciated. Regards, Kamil Klier Lehigh University e-mail k

[Wien] Charged cell

-1.0 in case.inm, or the other way round: adding one electron in case.in2 and compensating by +1.0 in case.inm? Thanks ahead, Kamil Klier Peter Blaha Fri, 15 Apr 2011 13:33:30 +0200 I cannot verify your problem. I've created a small Si supercell with one Al atom and charged it. mBJ runs

[Wien] Ionized impurity centers in semiconductors

to handle the negative charge on B and the hole in the VB (preferably at VBM): add an electron in case.in2c, and create a hole in case.inm by choosing occupancy -1.0 ? Or somehow selecting a small energy range at VBM and force zero occupancy in it? Regards, Kamil Klier Lehigh University

[Wien] kinks in vcoul plots

however that this relates to previous mail regarding the kinks in graphic rendition of the potential using rhoplot. Kamil Klier Lehigh University This message was sent using IMP, the Internet Messaging Program.

[Wien] Okay to combine mBJ, spinorbit, and LDA+U?

The Wien example for NiO uses U_eff = 0.52 Ry for the Ni3d orbitals. Would that mean that using subsequent mBJ potential for 'improvement of bandgap of NiO' is not appropriate or at least is an overkill? Best regards, Kamil Klier Quoting Peter Blaha pblaha at theochem.tuwien.ac.at: mBJ+U

[Wien] Okay to combine mBJ, spinorbit, and LDA+U?

a bit as follows: it would push the Zn3d down and improve the bandgap - unless of course there are theoretical reasons why mBJ and U should be in conflict. That does not seem to be the case, however, for 4f orbitals. Best regards, Kamil Klier Quoting tran at theochem.tuwien.ac.at: Yes

[Wien] Limit in bandsup/dn.agr

and if so, in which subprogram? Thanks in advance, Kamil Klier This message was sent using IMP, the Internet Messaging Program.

[Wien] mbj on Diamond

. The 'regular scf' converges well, the slow convergence occurs in the mBJ runs with option 28 in *in0 and 50 in *in0_grr, even though the PRATT option in *inm is used. I believe I have the latest version of WIEN2k, 10.2. Regards, Kamil Klier Quoting Peter Blaha pblaha at theochem.tuwien.ac.at

[Wien] mBJ potential and LDA+U

in LDA+U and mBJ, it would seem that this combination will yield better relative energies of the d-levels and the bandgap. Please correct if this is wrong. Greetings, Kamil Klier This message was sent using IMP, the Internet