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
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
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
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
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)
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
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