Hello Negi,
did yu read (and understand) the response of Peter Blaha in this mailing
list to your questions?
-
dateMo 07:20
Thanks for your reply reg. Co+3 substitution in ZnO. But
Thank you sir, I got the desired result.
On 4/16/13, Stefaan Cottenier wrote:
>
> You are probably using the structure editor of w2web, and did it
> analogously to the TiC example in the usersguide? Mind that while TiC
> has only one atom of each kind in the primitive cell, hcp-Cd has two of
> th
Looks like you are using Wien2k 12.1.
Sequential Build
a) I see no "-DFFTW2" in your compiler options and "-lfftw" in your
R_LIB for fftw 2.1.5. So I assume you have used the patches to vresp.F
and fft_modules.F for the fftpack
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/0
N.B., As a relevant potential source of confusion, the " DIFFERENCE
CHARGE**2" in case.scfm is in fact a typo -- those lines are correctly the
RMS charge difference. This will be corrected in a future release.
On Mon, Apr 15, 2013 at 1:24 PM, Laurence Marks wrote:
> The units are electrons/atom w
Dear Gavin
Thanks for your reply. I am giving the details of the Makefile of the
SRC_lapw file.
SUFFIXES:.F
.SUFFIXES:.F90
SHELL = /bin/sh
FC = ifort
MPF = mpif90
CC = cc
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
FPOPT = $(FOPT) -DFFTW2
DParallel
Dear Prof. Blaha and WIEN2k experts,
I have 4 physical cores (Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz). It
seems that on my compilation using HT and filling up all 8 threads makes
some particular calculation just a bit faster compared to the settings you
have suggested, but with HT CPU gets more h
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