[Wien] wien2wannier and gfortran for complex cases

Dear wien2wannier users, Unfortunately, there is a problem with wien2wannier (specifically, the ‘w2wc’ program) for complex cases which appears when it is compiled with gfortran. The symptoms are similar to the problem discussed in this thread

[Wien] wien2wannier for non-spinpolarized SOC cases

Dear wien2wannier users, There is a minor problem in the ‘wannier90’ script for cases with spin-orbit coupling but without spin polarization. It looks for ‘eigup’ and ‘eigdn’ files which do not exist. The easiest solution is simply to copy the ‘eig’ file: $ x w2w -so -up && x w2w -so -dn $

[Wien] case.outpunn system error

Dear WIEN2k users,I have compiled the latest version of WIEN2k-14 on a Mac Os X 10.6.8. No errors in the compilation.I got an error while running the interface when I try to view outputnn.I got the following error: Can't read file //Users/mabujafar/WIEN2k/ScN-1/ScN-1.outputnn The file doesn't exi

Re: [Wien] wien2wannier for non-spinpolarized SOC cases

Hi Elias, In the earlier versions, I did $x w2w -so $cp CASE.eig CASE.eigup $cp CASE.eig CASE.eigdn Will it work still? Jianxin On 10/24/14 7:00 AM, "Elias Assmann" wrote: >Dear wien2wannier users, > >There is a minor problem in the Œwannier90¹ script for cases with >spin-orbit coupling b

[Wien] The space groups C2/c and B2/b

​Dear Prof Blaha and Wien2k users! Copper oxide is supposed to be described using the space group C2/c (No 15). However, I noted that in Wien2k the space group No. 15 is given as B2/b. -Is B2/b equivalent to C2/c?. If yes, what is the new atoms positions to be? Best wishes O A Yassin ​

Re: [Wien] The space groups C2/c and B2/b

Dear All,, By searching old posts, I found the answer.. Thank you O A Yassin On Sat, Oct 25, 2014 at 12:08 AM, Osama Yassin wrote: > ​Dear Prof Blaha and Wien2k users! > > Copper oxide is supposed to be described using the space group C2/c (No > 15). However, I noted that in Wien2k the space

Re: [Wien] The space groups C2/c and B2/b

On Sat, Oct 25, 2014 at 12:18:14AM +0300, Osama Yassin wrote: > By searching old posts, I found the answer.. Perfect. You might check to obtain the same solution using the Bilbao crystallographic tools Regards, Víctor Luaña -- \|/a "After years of work

Re: [Wien] case.outpunn system error

You should run 'x nn' without any errors first. On 10/24/2014 9:33 AM, Mohammed Abujafar wrote: Dear WIEN2k users, I have compiled the latest version of WIEN2k-14 on a Mac Os X 10.6.8. No errors in the compilation.I got an error while running the interface when I try to view outputnn.I got the