There are two other programms to mention
Kalvados comes free and handles a lot of file formats including Wien2k, it is
able to remove or check the symmetry and to create supercells
Crystalmaker comes for little money and also knows Wien2k
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide
There is makestruct (refer to section "5.1.2 Create the master input
file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ])
and structeditor (refer to section "9.26 structeditor" in the usersguide).
There are
Dear WIEN2k community,
I have the atomic positions of the atoms in a large cell, how can I make the
struct file, is there a program other than "Struct Gen"
Cheers
Pablo de la Mora
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Wien@zeus.theochem.tuwien.ac.at
Dear WIEN2k community,
I calculated the Ir metal;
FCC, a=3.839A
If I put "SO" or "U" it converges without a problem,
runsp -so
runsp -orb
but if I put "SO" and "U"
runsp -so -orb
then it stops after lapw2 dn
I have defined
Ir.struct
Ir.inorb
Just out of curiosity... have you done also some tests with ifort/openblas
or gfortran/mkl combination? I have done few tests about two years ago with
gfortran, ifort, openblas, mkl and also different optimisation flags
including some advanced ones such as link time optimizations and I have
To clarify: in my test gfortran ran 1.3 slower than ifort. / Regards
John Rundgren
From: Wien on behalf of Peter Blaha
Sent: Tuesday, December 6, 2016 12:20 PM
To: A Mailing list
Thank you very much for the information. I have not used gfortran for
long time.
Just on question: I did not fully understand the last sentence:
> In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current
> test got interesting when one of my disks containing ifort crashed.
Does
A few more comments in addition to what L.Marks said:
a) In this paper they say: The magnetization is along the b-axis, i.e.
(1-100).
In WIEN2k we use a different convention, where the hexagonal b axis and
the carth. y axis coincides (and not the a and carth. x axis). I thus
believe it should
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