[Wien] Spin polarized issue

Hi, After launching a spin polarized calculation (runsp -p), lapw1_para launches lapw1 -up then enters pause without the program exiting. Do you have any suggestions to solve this problem ? Sincerely ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at h

Re: [Wien] Mixer error "NEC01 charge leakage too large"

ver the core density are given. Are > you getting the expected results ? > > Of course, putting the 3d electrons into the core will lead to some core > leakage and for small spheres it could be too much and trigger the error > in mixer. In such a case, .lcore may help. > > Am

[Wien] Mixer error "NEC01 charge leakage too large"

Hi, I wanted to use the method described by G. Madsen and P. Novak to estimate Hubbard term, but after changing case.incup/dn the calculation stops with "NEC01 charge leakage too large" error (using WIEN21) Using the old version of mixer (wien19), the calculation works without problem, it only hap

[Wien] Increase points in klist_band

Dear Wien2k users, is there a way to increase the k-points in the klist_band file or we have to generate the path again with xcrysden. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] mBJ+SOC

, since only > one mBJ calculation is needed (mBJ converges faster than PBE). > > > -- > *From:* Wien on behalf of Wahid > Kamal > *Sent:* Tuesday, September 14, 2021 8:15 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] mBJ+S

[Wien] mBJ+SOC

Dear Wien2k users, For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) and then I continue with mBJ (init_mbj and scf with -so) or else I have to start with an scf with mBJ (without SOC) then I continue with SOC (init_so)? Thank you

Re: [Wien] Precise positions overwritten

lse has thought", Albert Szent-Györgyi > www.numis.northwestern.edu > > On Sat, Jul 17, 2021, 18:50 Wahid Kamal wrote: > >> Dear Wien2k users: >> what is the meaning of this error message which appears after lapw0 >> lapw1 and lapw2 >> >> "

[Wien] Precise positions overwritten

Dear Wien2k users: what is the meaning of this error message which appears after lapw0 lapw1 and lapw2 "Precise positions overwritten -3.0795550E-009 1.00" Thank you ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus

[Wien] number of plane waves

Dear wien2k users; where I can find the number of plane waves.? ___ 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.tuw

[Wien] HUMO LUMO

Dear wien2k users; how to find HUMO LUMO using WIEN2k? ___ 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

[Wien] lapw0 compilation give errors

Dear wien2k users and developers I got these errors when compiling lapw0 despite installing libxc.4.3.4 with ifort and icc inputpars.F(6): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M] use xc_f03_lib_m --^ inputpars.F(17): error #64

[Wien] a question about i7 speed

Dear WIEN2k users: I compiled WIEN2k_17 on I7-7820x with the latest version of *Intel* Parallel *Studio* but the calculation is slow relative to that of i7-6800k. Any suggestions ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoc

[Wien] A question about the estimation of the fraction of exact exchange

Dear Prof. Laurence Marks and wien2k users; I want to study a material from where I have only the cell parameter that is known, how to estimate the fraction of exact exchange alpha in this case? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http:

Re: [Wien] Fraction of exact exchange for a full hybrid calculation

Thank you Prof. Laurence Marks I want to study a material from where I have only the cell parameter that is known, how to estimate alpha in this case? 2017-12-01 22:07 GMT+01:00 Wahid Kamal : > Dear wien2k users; > > how to choose the fraction of exact exchange for a full hybrid ca

[Wien] Fraction of exact exchange for a full hybrid calculation

Dear wien2k users; how to choose the fraction of exact exchange for a full hybrid calculation? can it take an alpha = 1 value for more precision? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wie