Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-07-01 Thread Elias Assmann
Dear Niraj, On 06/30/2016 08:04 PM, Niraj Aryal wrote: > Dear Elias > Thank you for your reply. > This is full error message I get when I run x w2w -up -so -p > > forrtl: severe (39): error during read, unit 9, file > /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1 > Image

Re: [Wien] how to solve this problem

2016-07-01 Thread YOUB OUMELKHEIR
Dear wien2kwannier developer i am a novice wien2k user.i am running wien2k version 14.1i have studied the electronic properties of an anti-perovskite with GGA+U approximation.but i have a problem the band structure show a gap in the spin up but the density of state doesn't show this gap.how to

Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-07-01 Thread Niraj Aryal
Thank you for taking part in this discussion Wasim. No I have not changed symmetry operation to 1. On Jul 1, 2016 6:50 AM, "Elias Assmann" wrote: > On 07/01/2016 07:33 AM, wasim raja Mondal wrote: > > Have you change symmetry operation 1 before running >

Re: [Wien] Error coming from .timeso_X

2016-07-01 Thread Maciej Polak
Thank you for your answer and suggestions. I tried the same calculation with a ridiculous amount of memory (200GB, while non so calculations finish easily on 10 GB), and a recompiled lapwso. Nothing changed unfortunately... I'm lost now, and have no idea how to approach the problem,

[Wien] question

2016-07-01 Thread YOUB OUMELKHEIR
Dear wien2kwannier developer i am a novice wien2k user.i am running wien2k version 14.1i have studied the electronic properties of an anti-perovskite with GGA+U approximation.but i have a problem the band structure show a gap in the spin up but the density of state doesn't show this gap.how to

Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-07-01 Thread Elias Assmann
On 07/01/2016 07:33 AM, wasim raja Mondal wrote: > Have you change symmetry operation 1 before running init_w2w? Why would you do that? signature.asc Description: OpenPGP digital signature ___ Wien mailing list

[Wien] problem with parralel execution

2016-07-01 Thread remi marchal
Dear Wien-Users, I have compiled successfully (at least without any error during the compilation) WIEN2K_14 with openmpi-1.10, intel16 with mkl support and gcc on Linux (Debian 8). Openmpi have been compiled with ifort16. Everything works fine in serial for the TiC example but when I move to

Re: [Wien] how to solve this problem

2016-07-01 Thread delamora
This is not a problem, there are many systems with that characteristic CrO2, Sr2FeMoO6, etc. they are called half metals because only half of the electrons can conduct. De: Wien en nombre de YOUB OUMELKHEIR

[Wien] Need your help

2016-07-01 Thread sikander Azam
Dear All In unit cell I have 10 atoms but I want to do the minimization for two atoms, so please guide me how can I do. Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] how to solve this problem

2016-07-01 Thread Fecher, Gerhard
Dear delam...@unam.mx, this does not answer the question, as if there is a gap in the density of states, there must be a gap in the band structure and vice versa, idependent whether it is a half-metal or an insulator. Possible problems are for example -- one of the DOS or band structure are not

Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-07-01 Thread Niraj Aryal
Thank you Elias. The newer version of w2w ran without giving any errors for test case. I will do more tests and let you know. However, the compilation of executables in SRC_trig directory gave problems. This gives me error like: write_win_backend.f(292): error #6460: This is not a field name

Re: [Wien] Manually generate klist file

2016-07-01 Thread Maciej Polak
Dear Niraj, I don't see a simple way of writing them as decimals. However, you can quickly adapt to the integer way of creating klist files. There are simple algorithms of converting decimals to fractions