Re: [Wien] x w2w error in WIEN2k.14

By the way, Wien2k was compiled by* ifort, but* numpy (v-1.6) for Python was compiled by *gfortran*. I am not sure whether it caused this error! Any comments or discussions about the usage and compilation are greatly appreciated. Many thanks! --

Re: [Wien] Band labeling

This is a type of textbook question, that means the complete answer takes more than one textbook it will depend on how much you know about electronic structure, symmetry and group theory, as well as topology. In the forum one can answer how to do things or comment on small questions, however,

Re: [Wien] x w2w error in WIEN2k.14

Yes, that is strange. The w2w file should also be an "ELF 64-bit LSB executable". How about the w2w file in the SRC_w2w folder of the ~/WIEN2k.14/ directory, is it also gzip compressed data file? On 10/27/2015 2:02 AM, Yue-Wen Fang wrote: Dear Gavin, Thanks for the information. My system

Re: [Wien] x w2w error in WIEN2k.14

That error usually happens if the w2w executable file is compiled on a 64 bit operating system, but then it is copied and ran on a 32 bit operating system [ https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ]. You can probably use the Linux 'file' command [

Re: [Wien] x w2w error in WIEN2k.14

Dear Gavin, Thanks for the information. My system is a 64 bit redhat linux system. It's very strange that the execution of "file w2w" showed "w2w: gzip compressed data, from Unix, last modified: Sat Nov 20 04:32:01 2004." Actually I just compiled the latest version of wien2k in this morning. I

Re: [Wien] x w2w error in WIEN2k.14

*Dear Gavin,* *I really appreciate your kind help. Your question in last email motivated me to check the files in the SRC_w2w folder. "file w2w" in that folder gave the correct bit features. Thus I removed w2w in $WIENROOT and created a soft link of w2w from SRC_w2w folder. It can run well and

Re: [Wien] x w2w error in WIEN2k.14

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/27/2015 10:31 AM, Yue-Wen Fang wrote: > BTW, the band structure (subdir.spaghetti_ene) was written. This is from Wien2k's ‘spaghetti’ rather than Wannier90. > $ ~/fang/v1/subdir 17:46:20 >x wannier90 wannier90 error: examine > the

[Wien] Directions in OPTIC program

Dear users and developers, I am using OPTIC program in wien2k to calculate the optical properties in hexagonal system MoS2 where my lattice vectors are nonorthogonal. I get imaginary part of the dieclectric function as eps(xx), eps(yy), and eps(zz). I assume that the eps(xx) will be along the

Re: [Wien] x w2w error in WIEN2k.14

BTW, the band structure (subdir.spaghetti_ene) was written. 2015-10-27 17:26 GMT+08:00 Yue-Wen Fang : > *Dear Gavin,* > > *I really appreciate your kind help. Your question in last email motivated > me to check the files in the SRC_w2w folder. "file w2w" in that folder

[Wien] x w2w error in WIEN2k.14

Dear all, During the execution of *x w2w* in order to compute the overlap matrix, it gave me some error shown below. hcding@login1 ~/v1/subdir 14:54:07 >*x w2w* ~/WIEN2k.14/w2w: Exec format error. Wrong Architecture. 0.000u 0.000s 0:00.02 0.0% 0+0k 0+0io 0pf+0w error: command

Re: [Wien] x w2w error in WIEN2k.14

Hi, Elias, Thank's for your instructions. I'll try to use these commands to find the hoppings. Many thanks Fang 2015-10-27 21:20 GMT+08:00 Elias Assmann : > On 10/27/2015 02:04 PM, Yue-Wen Fang wrote: > > For the hoping > > integral, I reviewed the content of

Re: [Wien] x w2w error in WIEN2k.14

Dear Elias, Awesome! Are you one of the developers of these useful tools? Great thanks for your file and your kind help. I've tested other examples and they can be fitted well. In the morning I just installed this new version in order to construct the wannier functions and find the hoping

Re: [Wien] x w2w error in WIEN2k.14

On 10/27/2015 02:04 PM, Yue-Wen Fang wrote: > For the hoping > integral, I reviewed the content of case_hr.dat, it contains much data, > how could I find hopping between different orbitals? The file ‘case_hr.dat’ contains seven columns: the displacement R, the WF indices i and j, and the complex

Re: [Wien] x w2w error in WIEN2k.14

*Dear Elias,* *Thank you for your reply.* *After catting the file "subdir.werr", I found that "Error: Found keyword mp_grid more than once in input file**". Hence, I removed all the files the subdir folder, then performed the calculations again, in this way, the error was fixed because the

Re: [Wien] x w2w in wien2wannier

Dear Fang, I am taking this back on list because it might be of interest to others. On 10/27/2015 12:46 PM, Yue-Wen Fang wrote: > *Another question:* > I inspected the fitted band using 512 kpoints , the shape of it was same > to the bands generated by wien2k-lapw, nevertheless the values

Re: [Wien] x w2w error in WIEN2k.14

Dear Fang, Glad you could solve your problem. For the record: On 10/27/2015 12:46 PM, Yue-Wen Fang wrote: > *After catting the file "subdir.werr", I found that "Error: Found > keyword mp_grid more than once in input file**". This is a known bug in ‘write_win’ as contained in Wien2k 14.2 (i.e.

Re: [Wien] x w2w in wien2wannier

On 10/27/2015 04:29 PM, Yue-Wen Fang wrote: > I found a lecture note written by you where an example of GaAs was > presented. Those are actually Oleg Rubel's notes from a Wien2k workshop. > Final State > WF centre and spread1 ( 0.00, 0.00, 0.00 ) > 1.92014359 > WF