From the files you sent, I never get Cm space group.
Anyway, if it is antiferromagnetic, it has only TWO Fe sites, one with
spin-up and one with dn.
So I used your struct file, but the 4 Fe atoms should probably not be
splitted into 1-4, but into two positions, each with multiplicity 2,
such
Thank you very much.
Errors in SRC_lapw0/compile.msg and SRC_lapw2/compile.msg are similar:
fft_modules.F(174): error #5102: Cannot open include file 'fftw3.f03' include
'fftw3.f03'
..I attached compile.msg file for checking.
It seems similar issue was reported in the list here.
[https://www.mai
Dear Sir,We get SG 8 Cm if we run sgroup with "x sgroup -settol .0100".
Anyway, now we are convinced with SG P63mc which belongs to the hexagonal
family.
>From the new structure file (two Fe sites with multi. 2) we got below
>case.inst file but I am not able to get the point "how I can decid
With instgen_lapw, you specify just ud or dn in that case as you have
two nonequivalent positions. Thus, only the one u and one d that you
see in case.inst. However, you have a multiplicity of 2 for each of the
two nonequivalent positions. So one of the nonequivalent Fe positions
corresponds
In WIEN2k 18.2, I have in siteconfig:
Libraries:
F FFTW options: -DFFTW3 -I/home/username/fftw3/include
FFTW-LIBS: -L/home/username/fftw3/lib -lfftw3
FFTW-PLIBS: -lfftw3_mpi
In my SRC_lapw0/compile.msg, I see:
-DFFTW3 -I/home/usernam
Dear Sir,
I did a mistake in my previous email.
here is correct inst configuration from attached struct file:This configuration
is uddu and not udud. Right?If it is uddu configuration then please guide me
how to get udud configuration (I can switch the spin manually but I just want
to be sure th
See comments below.
here is correct inst configuration from attached struct file:
This configuration is uddu and not udud. Right?
The answer to the above question depends on how you define udud. It is
udud if you define it as follows.
For the "instgen_lapw -ask" input and case.inst below, y
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