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

2015-10-30 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/30/2015 03:40 AM, Yue-Wen Fang wrote: > Step 1. write_inwplot > > Step 2. x wplot -wf 1 -up > > Step 3. x wplot -wf 1 -dn > > According to the User guide, these three commands should create > case*.psink and case*.psiarg " files, but I

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

2015-10-30 Thread Yue-Wen Fang
Hi, Elias, I read the user guide again and found that the instructions of " *w2waddsp*" said that case.mmn and case.amn files must contain the overlaps from two spin channels. In my case of 4-atom CoO, I didn't include *spin orbit coupling*, thus in my previous calculations I just used x wannier90

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

2015-10-30 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/30/2015 12:04 PM, Yue-Wen Fang wrote: > + x wplot -wf 2 -up -p written on 30Oct2015 at 01:34:44 > NON-ORTHOGONAL AXES Well, that tells you what happened: ‘wplot’ thinks the axes you specified are not orthogonal, but you asked it to check the

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

2015-10-30 Thread Yue-Wen Fang
Bingo! I have fixed the error after modifying the 'inwplot' file. Thanks, Elias! Bests Fang 2015-10-30 19:35 GMT+08:00 Elias Assmann : > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > On 10/30/2015 12:04 PM, Yue-Wen Fang wrote: > > + x wplot -wf 2 -up -p written on

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

2015-10-30 Thread Yue-Wen Fang
Dear Elias, Thanks for your reminding me of the errors. Yes, I meant that the case.psinkup, case.psinkdn, case.psiagraup and case.psiagradn file were empty, but it was found that case.outputwplotup and case.outputwplotdn files were not empty. Actually the error files were also empty. After the

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

2015-10-29 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/29/2015 05:46 AM, Yue-Wen Fang wrote: > My question is how to find the band index in the interested energy > windows in a faster way*?* Did you try `findbands´ (which is also called by `init_w2w´)? That would be the ``standard´´ way in

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

2015-10-29 Thread Peter Blaha
The :BANxxx label in case.scf shows the bands "around EF" and these energies are given in Ry. Apparently there are 21 bands occupied up to EF (seen by the occupation in the last column and EF is about 0.587 Ry. The two bands you are looking for are probably band 20 and 21, ranging from

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

2015-10-29 Thread Elias Assmann
On 10/29/2015 10:25 AM, Yue-Wen Fang wrote: > I am encountering another question in the case of 4-atom CoO. To say in > detail, if I input too many projections (eg. 7 projections) in the step > of "init_w2w", the program would crash and say that "write_inwf: too > many projections, 7 > 6". How can

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

2015-10-29 Thread Yue-Wen Fang
Hi, Peter adn Elias, Thanks for your clear answer to my questions. In my last email, the energy window should be 1 eV below the fermi level as you said. Besides, I should point out that there is an improper statement in my previous email. For the 4-atom CoO, the dominant electronic states between

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

2015-10-29 Thread Yue-Wen Fang
Hi, Elias, Thanks for your prompt reply. I modified the number of band indices to accommodate more bands in the step of ‘write_inwf’. Great thanks for you help. Bests Fang 2015-10-29 17:36 GMT+08:00 Elias Assmann : > On 10/29/2015 10:25 AM, Yue-Wen Fang wrote: > > I am

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

2015-10-29 Thread Yue-Wen Fang
Hi, All, I have reproduced a well-defined band structure for 4-atom CoO by using 10 WF. After that, I tried to export several WFs by using several commands as follows: Step 1. write_inwplot This command generate a case.inwplot: 3D ORTHO# mode

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

2015-10-28 Thread Yue-Wen Fang
Hello again, Elias and other friends I calculated the band structure of 4-atom CoO with G-type antiferromagnetism, the band structure seems good with GGA+U (U ~ 2 eV). I also got from band that in the energy range *[-2 eV : Fermi level]*, dx2-y2 and dxy dominates the main features of band

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

2015-10-27 Thread Yue-Wen Fang
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] x w2w error in WIEN2k.14

2015-10-27 Thread Gavin Abo
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

2015-10-27 Thread Gavin Abo
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

2015-10-27 Thread Yue-Wen Fang
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

2015-10-27 Thread 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 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

2015-10-27 Thread Elias Assmann
-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

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

2015-10-27 Thread Yue-Wen Fang
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

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

2015-10-27 Thread Yue-Wen Fang
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

2015-10-27 Thread Yue-Wen Fang
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

2015-10-27 Thread Elias Assmann
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

2015-10-27 Thread Yue-Wen Fang
*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 error in WIEN2k.14

2015-10-27 Thread Elias Assmann
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.