Dear wien2k developer
I am installing wien2k in ubuntu 11.0 operating system. I chose ifort and
cc compiler. I have given also installed mpich-3.0.3 and fftw 2.1.5 in the
system. I have compiled all the program and check the error message in
compile.msg for each program. I have found error in
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.
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
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 l-ma...@northwestern.eduwrote:
The
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
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
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