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

2016-07-06 Thread Elias Assmann
On 07/05/2016 07:18 PM, Niraj Aryal wrote: > However, there is something serious thing I am encountering. When I do > wannier90 calculation after finding case.mmn, case.amn and case.eig (up > and down spins are added using w2waddsp), it gives me negative spread > for Omega I e.g: > >

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

2016-07-05 Thread Niraj Aryal
Sorry, somehow I did not get the error again. I must have done something stupid before. I am using intel compiler version 2016.1.150. However, there is something serious thing I am encountering. When I do wannier90 calculation after finding case.mmn, case.amn and case.eig (up and down spins are

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

2016-07-04 Thread Elias Assmann
Dear Niraj, On 07/02/2016 02:57 AM, Niraj Aryal wrote: > 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. Good to hear, and thank you for reporting the compilation error. > For this, I used the executables from the

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] 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] 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 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

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

2016-06-30 Thread wasim raja Mondal
Dear Niraj, Have you change symmetry operation 1 before running init_w2w? Thanks wasim On Thu, Jun 30, 2016 at 11:34 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:

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

2016-06-30 Thread Niraj Aryal
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 PCRoutineLine Source w2wc

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

2016-06-29 Thread Elias Assmann
Dear Niraj Aryal, Sorry for the delayed reply. I will give my two Euro cents on your report below. If you have solved the problem in the meantime, please tell us what it was. On 06/15/2016 06:37 AM, Niraj Aryal wrote: > The crystal I am working is Zr2Te2P which has rhombohedral lattice >

[Wien] Error in wien2wannier for spin orbit coupling case

2016-06-28 Thread Niraj Aryal
Dear Wien2Wannier developer/ experts I noticed couple of strange things in w2w . I am reporting this hoping that it will help the developers /experts to figure out the problem in w2w, especially for spin orbit coupling case, which has been floating around for a while. 1) As I reported here:

[Wien] Error in wien2wannier for spin orbit coupling case

2016-06-14 Thread Niraj Aryal
Dear wien2wannier developer I am a novice wien2k user. I am running wien2k version 14.2 compiled with intel compilers on machine with Centos operating system. I am trying to use wien2wannier interface to get MLWF. I have been struggling with a strange bug. I know this bug has been floating around