Re: [Wien] struct file

2016-12-06 Thread Fecher, Gerhard
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

Re: [Wien] struct file

2016-12-06 Thread Gavin Abo
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

[Wien] struct file

2016-12-06 Thread delamora
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Ir

2016-12-06 Thread delamora
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

Re: [Wien] WIEN2k and gfortran

2016-12-06 Thread Pavel Ondračka
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

Re: [Wien] WIEN2k and gfortran

2016-12-06 Thread John Rundgren
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

Re: [Wien] WIEN2k and gfortran

2016-12-06 Thread Peter Blaha
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

Re: [Wien] Tb metal

2016-12-06 Thread Peter Blaha
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