[Wien] write_inwf syntaxerror

Dear developer and users, Hello, I am performing the DFT calculation using wien2k v17.1. For Wannierized calculation, I have a problem. When run write_inwf_lapw, there is an error message like below, write_inwf_lapw File "/home/Programs/wien2k/wien2k_v17.1/intel-18/write_inwf_lapw", line

[Wien] mBJ calculation for semimetallic system

Dear users and developers, Hello, I performed the mBJ calculation in a semimetallic system, but it has a tiny gap already. As considering SOC, the system becomes a semiconducting state. I have two questions. First, to investigate the Z2 indices on bulk system, I conduct the eigen parity for

Re: [Wien] volume and atomic position relaxation

I also calculated the full relaxation for another structure . For the space group #167, the energy difference is huge. But for the space group #194, the difference is smaller than #167's one. Two structure have same the number of atoms; 28 atoms in the structure file. I don't understand this

Re: [Wien] volume and atomic position relaxation

but maybe not for one with many atoms. The larger is the >number of atoms with relaxed atomic position, the larger is the change >in the total energy. >FT >On Thursday 2018-08-09 09:25, Aaron Jung wrote: >Date: Thu, 9 Aug 2018 09:25:17 >From: Aaron Jung >Reply-To: A Mailing li

Re: [Wien] optics program for DFT+eece calculation

uld be able to use optics with -eece >However, the way you do spin-polarizd optics is wrong. >Before using kram, you need to add the spins. (addjoint-updn), see optics section of UG. >>On 07/15/2018 07:56 AM, Aaron Jung wrote: >>Dear users and developers, >>Hi~

[Wien] optics program for DFT+eece calculation

Dear users and developers, Hi~ I am trying to calculate the optical properties with the converged SCF data from DFT+eece. My system is metallic. The conventional calculation process is x lapw2 -fermi -up x lapw2 -fermi -dn edit case.inop x optic -up; x optic -dn edit case.injoint (option :6) x

[Wien] Seg Fault during Bandstructure Calculation

! Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Fri, Apr 27, 2012 at 12:00, Gavin Abo gsabo at crimson.ua.edu wrote: Hi Aaron, I think you intended to send your response to the list

[Wien] Seg Fault during Bandstructure Calculation

. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca

[Wien] Seg Fault during Bandstructure Calculation

. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 12:51, Georg Eickerling georg.eickerling at physik.uni-augsburg.de wrote

[Wien] Seg Fault during Bandstructure Calculation

of the programs or is it sufficient to just recompile spaghetti? Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 15

[Wien] Seg Fault during Bandstructure Calculation

. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Apr 26, 2012 at 16:15, Fecher, Gerhard fecher at uni-mainz.de wrote: also drop the -ip then you may try again with otimization increase from -O0

[Wien] View Crystal Structure Remote Machine

with the web interface only. Thanks. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca

[Wien] Running Wien2k on a MacPro OS 10.7.3 - setrlimit(): Invalid argument

Hi, The modified W2kutils.c W2kutils.h files DID in fact fix the issue. I simply made an error when recompiling lapw0,1,2, so WIEN2k is now running natively on a mac. Thank you for all your help! Aaron Sutton Ph.D

[Wien] Running Wien2k on a MacPro OS 10.7.3 - setrlimit(): Invalid argument

():invalid argument error. Is it possible that I'm using an outdated version? I would have downloaded it sometime in November 2011. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416

[Wien] convergence problem

1, 2012 1:42 AM, Aaron nkleof at gmail.com wrote: Dear all, I'm doing calculation of a slab, which consist of 57 atoms ( 33 inequivalent atoms ). The calculation is spin-polarized. A 15x15x1 k-mesh has been used. It turns out that the convergence is bad. Please help me check

[Wien] WIEN2k on Xeon 5500 Series

. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca 2011/11/23 Paul Fons paul-fons at aist.go.jp: I am trying to compile Wien2K

[Wien] WIEN2k on Xeon 5500 Series

. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca

[Wien] WIEN2k on Xeon 5500 Series

. Aaron Sutton Ph.D. Candidate | University of Toronto Office: McLennan MP090 | Phone: +1 416 946 3639 Email: asutton at physics.utoronto.ca On Thu, Nov 10, 2011 at 15:48, Gavin Abo gsabo at crimson.ua.edu wrote: Hi Aaron, If you

[Wien] problem on electronic structure in slab

. So I post this letter here, asking for help. Is it a character of result from DFT program that DOS at different layer in a slab have the same edge, or did I make my calculation wrong? Sincerely yours, Aaron -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] x symmetry information

if the message means there is some abnormal with my structure. Any explanation will be appreciated. Best regards, Aaron -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090728/012c18a6/attachment.htm