Re: [Wien] Problem with complication of lapw0

2017-05-02 Thread tran
Hi, This is a (unclear) problem occuring with version 3.3.6 of FFTW. At present the only solution is to use one of the previous versions: http://download.openpkg.org/components/cache/fftw/ FT On Tuesday 2017-05-02 11:53, kachigusa wrote: Date: Tue, 2 May 2017 11:53:02 From: kachigusa

[Wien] Problem with complication of lapw0

2017-05-02 Thread kachigusa
Dear WIEN2k users, I am trying to install the version 16.1 of WIEN2k into my CentOS 6.9 (64 bit) environment, but I was faced with a problem in parallel compilation of lapw0. I chose the following options. O Compiler options:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML

Re: [Wien] FERMI ERROR

2017-05-02 Thread Chukwuemeka Okoye
Dear Prof. Blaha, Thanks for your quick response. The job is running ok now. I would however like to know the relationship(if any) between removal of RLO and SO calculation. Specifically, has the removal of RLO any effect on SO calculation? Best regards Chukwuemeka Okoye

Re: [Wien] FERMI ERROR

2017-05-02 Thread Peter Blaha
You have to remove the line: 1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX On 05/02/2017 10:31 AM, Chukwuemeka Okoye wrote: Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0

[Wien] FERMI ERROR

2017-05-02 Thread Chukwuemeka Okoye
Dear Wien Users, I am running a spin -orbit calculation in which I removed RLO as shown in case.inso below: WFFIL 4 1 0 llmax,ipr,kpot -12. 3.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors)

Re: [Wien] BAND GAP USING LB94

2017-05-02 Thread tran
Hi, You don't need to do any calculation before the one with LB94. When initialization (init_lapw) is completed, modify case.in0 by choosing: EX_PBE EC_PBE VX_LB94 VC_NONE If you are only interested in the band gap, it does not matter what you choose for EX and EC. FT On Tuesday 2017-05-02