Re: [Wien] wien2wannier error
Dear Gerhard, We seems to have solved the issue with compatibility issue between BerryPI and WIEN2WANNIER 0.96.(Thanks to Elias for his comments on case.klist_w90) We have released a newer version of BerryPI (Version 1.0) which is compatible with both WIEN2K12.1 and WIEN2WANNIER 0.96. This newer version also fixes some bugs in pi wrapping of the electronic phase (when it is close to zero). It can be downloaded from the unsupported softwares page. Thanks for pointing the issue. PS: However we haven't tested BerryPI with the latest version of WIEN2K(13.1) since it was just released today. But we believe it should be compatible. Sheikh === Sheikh Jamil Ahmed B.Sc in Materials and Metallurgical Engineering Graduate Research Assistant, Thunder Bay Regional Research Institute M.Sc Candidate in Physics(Thesis), Lakehead University 290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada Email : sahm...@lakeheadu.ca On 14 June 2013 11:47, Elias Assmann elias.assm...@gmail.com wrote: On 06/13/2013 09:42 AM, Fecher, Gerhard wrote: Recently I was playing with BerryPI and realizd that not all Versions work together straight forward. The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12 one thing was that one of the routines was looking for case.klist_w90 ut berry PI creates only case.klist. This can be solved by copying the files or by changing the wien2wannier 0.96 script back to use case.klist. Just a brief comment on klist_w90 (unfortunately I know nothing whatsoever about BerryPI): The different klists kgens and outputkgens that wien2wannier tries to maintain can be confusing. In particular, I understand klist_w90 as a backup of the k-mesh that was used for the projection; the case.klist may be changed later on if you do a Hamiltonian interpolation / woptic calculation / Wien-SCF / ... Elias __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
On 06/12/2013 09:35 PM, wasim raja Mondal wrote: (1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming. Okay. There is a bug like that in write_win (where under some circumstances reading of case.klist_band will fail, and NaNs may appear in case.win). But maybe in your case the cause was something else. (2) when some body is doing init_w2w, *.win file is automatically created. In the *.win file it is selecting hr_plot=true. which should be commented out initially. Why should it be commented out? (3)In UG, in the init_w2w section (quick start), it is written after write_win, run wannier90.x. with this you one cannot create *.nnkp file which is the aim of the this preliminary run. One should run wannier90.x --pp (subdir). then it will create the *.nnkp file. wannier90.x -pp $case will normally be run by init_w2w. If case.nnkp is not there, it means something went wrong in init_w2w. (4) In the Ug, it is written w2w caes. It should be subdir. Because we are doing prepare_w2w caes subdir. The case terminology, as well as the idea that (almost) all files are called $case.$suffix stems from Wien2k, but in Wien2k you do not give the case explicitly as an argument -- it is inferred from the working directory. On the other hand, in Wannier90 you have to give a case argument, but I do not think it needs to match the CWD. On the third hand, in wien2wannier, Philipp decided to follow Wannier90's lead in that you give a case argument to most of the programs he wrote. But, since we also need to call Wien2k programs, effectively case also has to match the CWD. History aside, it is up to you whether you want to run wien2wannier in your Wien2k case directory, or in a subdirectory (or a subsubdirectory, or in /tmp, or on a machine on the other side of the Earth). While I would strongly advise using prepare_w2wdir, it is not mandatory. So do not get hung up on this usage of the word case -- you can simply substitute $(basename $PWD) [at least if you use bash]. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
On 06/13/2013 07:31 AM, wasim raja Mondal wrote: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me. What user guide are you reading? The one I downloaded from http://www.wien2k.at/reg_user/unsupported/wien2wannier/wien2wannier_userguide.pdf says (p. 3, under Initialization (init_w2w)): wannier90.x(preliminary run): wannier90 requires the input data to be given on a special k-mesh which includes information with respect to nearest-neighbor k-points. A preliminary call of wannier90 with the option -pp stores this mesh to the file case.nnkp. (2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong. I assume you mean the case.ksym file. This is generated (rather, you are asked to generate it) in init_w2w. (3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is called k-points for band structure calculation. The number k-points for LAPW should be less than the number of k-point for band structure k-point. In this point I may be completely wrong. I want some experts comment on that. The Wannier projection is done on a full-BZ unshifted k-mesh as generated in init_w2w. This k-mesh can be rather sparse (8x8x8 already gives well-converged results for SrVO3, for example), but since no symmetries are considered, you still tend to end up with a lot of k-points to run lapw1 on compared to your standard Wien2k run. write_win also reads the case.klist_band file, tries to sift out the special points (it takes those that have labels) and writes those to case.win (section kpoint_path). Wannier90 will then (if bands_plot is True) make a band structure for a BZ path generated from those points. The discretization of that path is controlled by the variable bands_num_points. (4)If third point is right, than one has to increase the number of k-point in the band structure . In this point I am struggling at the moment. For example I have run SrVO3 example in wien2k. In the scf I have used 8000 k-points. In the band structure calculation I have generated k-points in the simple cubic not with xcrysden. In the init_w2w run, it is showing 10 k-points for band structure calculation. Now the point is that how can I increase the k-point for band structure calculation? Note the last thing I said above -- the number of k-points in case_band.dat is independent of all the klist files; it is instead controlled by bands_num_points in case.win. HTH, Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Dear wasim, Thanks for the immediate response. Keeping your second point in mind, I regenerated the subdirectory with case.ksym. The structure file generated by wien2k reads 12 symmetry for my studied fcc system as shown below: ba2naoso6 F4 25_F RELA 15.660167 15.660167 15.660167 90.00 90.00 90.00 ATOM 1: X=0.2500 Y=0.2500 Z=0.2500 MULT= 2 ISPLIT= 2 1: X=0.7500 Y=0.7500 Z=0.7500 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 Na NPT= 781 R0=.00010 RMT= 2.14 Z: 11.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Os NPT= 781 R0=.05000 RMT= 1.86 Z: 76.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.22566000 Y=0. Z=0. MULT= 6 ISPLIT=-2 -4: X=0.77434000 Y=0. Z=0. -4: X=0. Y=0.22566000 Z=0. -4: X=0. Y=0.77434000 Z=0. -4: X=0. Y=0. Z=0.22566000 -4: X=0. Y=0. Z=0.77434000 O NPT= 781 R0=.00010 RMT= 1.65 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 .. ... ... Then I replaced 12 with 1 symmetry operation in case.ksym file. This generates 47 kpoints (instead of 64). It seems very complicated. Let's expect some expert response too. Thanks . Request: Pls see if you can generate 64 kpoints using the above structure. Best regards Madhav On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal wasimr.mon...@gmail.comwrote: Hi Madhav Thanks for taking part in this discussion. The following four thing should be noticed: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me. (2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong. (3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is called k-points for band structure calculation. The number k-points for LAPW should be less than the number of k-point for band structure k-point. In this point I may be completely wrong. I want some experts comment on that. (4)If third point is right, than one has to increase the number of k-point in the band structure . In this point I am struggling at the moment. For example I have run SrVO3 example in wien2k. In the scf I have used 8000 k-points. In the band structure calculation I have generated k-points in the simple cubic not with xcrysden. In the init_w2w run, it is showing 10 k-points for band structure calculation. Now the point is that how can I increase the k-point for band structure calculation? Regards wasim On Thu, Jun 13, 2013 at 10:30 AM, Madhav Ghimire ghimire@gmail.comwrote: Dear wien2wannier users experts, Let me add my problem too in Wasim's mail: I am facing problems in generating case.nnkp files from wien2wannier even for a simple perovskites with fcc structure: Starting from init_w2w, I follow all the steps given in userguide. It generates the case.win file but not the case.nnkp. On the case.error file I found: Wannier90: Execution started on 13Jun2013 at 13:16:19 Exiting... Error: Wrong number of lines in block kpoints From the above information I understand that case.nnkp could not be generated due to inconsistent kpoints: For confirmation I performed the test calculation of SrVO3 separately and noted the same error. When I looked on the test examples of SrVO3 given in source code: There exist two files debug.klista
Re: [Wien] wien2wannier error
Hi Madhav I can generate 64 k-points in klist but in that case *.win file will not be generated because it is telling 10-kpoints for band structure calculation. If band structure k-points are more than 64, I can generate 64 k-point and create win file also. I am talking about SrVO3 example. May be I am wrong, not an expert For generation you can do following thing: In the lower part, put 1 instead of 12 in number of symmetry operation. Just above 1 you have following in your ksym. -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 Make this as following: 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 In tha last part .. ... ... I think this lines you have deleted. Keep this line as it is. I am also waiting for some expert comment. Regards wasim On Thu, Jun 13, 2013 at 11:55 AM, Madhav Ghimire ghimire@gmail.comwrote: Dear wasim, Thanks for the immediate response. Keeping your second point in mind, I regenerated the subdirectory with case.ksym. The structure file generated by wien2k reads 12 symmetry for my studied fcc system as shown below: ba2naoso6 F4 25_F RELA 15.660167 15.660167 15.660167 90.00 90.00 90.00 ATOM 1: X=0.2500 Y=0.2500 Z=0.2500 MULT= 2 ISPLIT= 2 1: X=0.7500 Y=0.7500 Z=0.7500 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 Na NPT= 781 R0=.00010 RMT= 2.14 Z: 11.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Os NPT= 781 R0=.05000 RMT= 1.86 Z: 76.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.22566000 Y=0. Z=0. MULT= 6 ISPLIT=-2 -4: X=0.77434000 Y=0. Z=0. -4: X=0. Y=0.22566000 Z=0. -4: X=0. Y=0.77434000 Z=0. -4: X=0. Y=0. Z=0.22566000 -4: X=0. Y=0. Z=0.77434000 O NPT= 781 R0=.00010 RMT= 1.65 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 .. ... ... Then I replaced 12 with 1 symmetry operation in case.ksym file. This generates 47 kpoints (instead of 64). It seems very complicated. Let's expect some expert response too. Thanks . Request: Pls see if you can generate 64 kpoints using the above structure. Best regards Madhav On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi Madhav Thanks for taking part in this discussion. The following four thing should be noticed: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me. (2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong. (3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is called k-points for band structure calculation. The number k-points for LAPW should be less than the number of k-point for band structure k-point. In this point I may be completely wrong. I want some experts comment on that. (4)If third point is right, than one has to increase the number of k-point in the band structure . In this point I am struggling at the moment. For example I have run SrVO3 example in wien2k. In the scf I have used 8000 k-points. In the band structure calculation I have generated k-points in the simple cubic not with xcrysden. In the init_w2w run, it is showing 10 k-points for band structure
Re: [Wien] wien2wannier error
Dear Wasim, Thank you so much. It worked perfectly well. Best regards. Madhav On Thu, Jun 13, 2013 at 3:36 PM, wasim raja Mondal wasimr.mon...@gmail.comwrote: Hi Madhav I can generate 64 k-points in klist but in that case *.win file will not be generated because it is telling 10-kpoints for band structure calculation. If band structure k-points are more than 64, I can generate 64 k-point and create win file also. I am talking about SrVO3 example. May be I am wrong, not an expert For generation you can do following thing: In the lower part, put 1 instead of 12 in number of symmetry operation. Just above 1 you have following in your ksym. -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 Make this as following: 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 In tha last part .. ... ... I think this lines you have deleted. Keep this line as it is. I am also waiting for some expert comment. Regards wasim On Thu, Jun 13, 2013 at 11:55 AM, Madhav Ghimire ghimire@gmail.comwrote: Dear wasim, Thanks for the immediate response. Keeping your second point in mind, I regenerated the subdirectory with case.ksym. The structure file generated by wien2k reads 12 symmetry for my studied fcc system as shown below: ba2naoso6 F4 25_F RELA 15.660167 15.660167 15.660167 90.00 90.00 90.00 ATOM 1: X=0.2500 Y=0.2500 Z=0.2500 MULT= 2 ISPLIT= 2 1: X=0.7500 Y=0.7500 Z=0.7500 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 Na NPT= 781 R0=.00010 RMT= 2.14 Z: 11.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Os NPT= 781 R0=.05000 RMT= 1.86 Z: 76.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.22566000 Y=0. Z=0. MULT= 6 ISPLIT=-2 -4: X=0.77434000 Y=0. Z=0. -4: X=0. Y=0.22566000 Z=0. -4: X=0. Y=0.77434000 Z=0. -4: X=0. Y=0. Z=0.22566000 -4: X=0. Y=0. Z=0.77434000 O NPT= 781 R0=.00010 RMT= 1.65 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 .. ... ... Then I replaced 12 with 1 symmetry operation in case.ksym file. This generates 47 kpoints (instead of 64). It seems very complicated. Let's expect some expert response too. Thanks . Request: Pls see if you can generate 64 kpoints using the above structure. Best regards Madhav On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi Madhav Thanks for taking part in this discussion. The following four thing should be noticed: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me. (2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong. (3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is called k-points for band structure calculation. The number k-points for LAPW should be less than the number of k-point for band structure k-point. In this point I may be completely wrong. I want some experts comment on that. (4)If third point is right, than one has to increase the number of k-point in the band structure . In this point I am struggling at the moment. For example I have run SrVO3 example in wien2k. In the scf I have
Re: [Wien] wien2wannier error
Dear Oleg, this is concerning your PS. Recently I was playing with BerryPI and realizd that not all Versions work together straight forward. The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12 one thing was that one of the routines was looking for case.klist_w90 ut berry PI creates only case.klist. This can be solved by copying the files or by changing the wien2wannier 0.96 script back to use case.klist. After that BerryPI was working together with Wien2k_11, but not with Wien2k_12 Maybe someone has an idea Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Oleg Rubel [oru...@lakeheadu.ca] Gesendet: Mittwoch, 12. Juni 2013 18:05 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] wien2wannier error Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90. On 12/06/2013 11:47 AM, Elias Assmann wrote: Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
I would suggest to explore 'x kgen -fbz' According to the UG: -fbz - runs kgen and generates a full mesh in the BZ Possibly, it will help to avoid editing of the structure file. Oleg On 13-06-13 2:36 AM, wasim raja Mondal wrote: Hi Madhav I can generate 64 k-points in klist but in that case *.win file will not be generated because it is telling 10-kpoints for band structure calculation. If band structure k-points are more than 64, I can generate 64 k-point and create win file also. I am talking about SrVO3 example. May be I am wrong, not an expert For generation you can do following thing: In the lower part, put 1 instead of 12 in number of symmetry operation. Just above 1 you have following in your ksym. -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 Make this as following: 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 In tha last part .. ... ... I think this lines you have deleted. Keep this line as it is. I am also waiting for some expert comment. Regards wasim On Thu, Jun 13, 2013 at 11:55 AM, Madhav Ghimire ghimire@gmail.com mailto:ghimire@gmail.com wrote: Dear wasim, Thanks for the immediate response. Keeping your second point in mind, I regenerated the subdirectory with case.ksym. The structure file generated by wien2k reads 12 symmetry for my studied fcc system as shown below: ba2naoso6 F4 25_F RELA 15.660167 15.660167 15.660167 90.00 90.00 90.00 ATOM 1: X=0.2500 Y=0.2500 Z=0.2500 MULT= 2 ISPLIT= 2 1: X=0.7500 Y=0.7500 Z=0.7500 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 Na NPT= 781 R0=.00010 RMT= 2.14 Z: 11.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Os NPT= 781 R0=.05000 RMT= 1.86 Z: 76.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.22566000 Y=0. Z=0. MULT= 6 ISPLIT=-2 -4: X=0.77434000 Y=0. Z=0. -4: X=0. Y=0.22566000 Z=0. -4: X=0. Y=0.77434000 Z=0. -4: X=0. Y=0. Z=0.22566000 -4: X=0. Y=0. Z=0.77434000 O NPT= 781 R0=.00010 RMT= 1.65 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 .. ... ... Then I replaced 12 with 1 symmetry operation in case.ksym file. This generates 47 kpoints (instead of 64). It seems very complicated. Let's expect some expert response too. Thanks . Request: Pls see if you can generate 64 kpoints using the above structure. Best regards Madhav On Thu, Jun 13, 2013 at 2:31 PM, wasim raja Mondal wasimr.mon...@gmail.com mailto:wasimr.mon...@gmail.com wrote: Hi Madhav Thanks for taking part in this discussion. The following four thing should be noticed: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me. (2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong. (3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is
Re: [Wien] wien2wannier error
Dear Gerhard, thank you very much for mentioning the incompatibility. We just recently installed Wien2k_12. I will make sure that BerryPI is compatible with the latest versions of w2w and Wien2k. Best regards Oleg On 13-06-13 3:42 AM, Fecher, Gerhard wrote: Dear Oleg, this is concerning your PS. Recently I was playing with BerryPI and realizd that not all Versions work together straight forward. The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12 one thing was that one of the routines was looking for case.klist_w90 ut berry PI creates only case.klist. This can be solved by copying the files or by changing the wien2wannier 0.96 script back to use case.klist. After that BerryPI was working together with Wien2k_11, but not with Wien2k_12 Maybe someone has an idea Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Oleg Rubel [oru...@lakeheadu.ca] Gesendet: Mittwoch, 12. Juni 2013 18:05 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] wien2wannier error Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90. On 12/06/2013 11:47 AM, Elias Assmann wrote: Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Dear Gerhard, We have tested BerryPI with Wien2k_12 and wien2wannier 0.92 before where it worked fine. However, we didn't test with wien2wannier 0.96 and Wien2k_12. Sorry for this inconvenience. We will try to fix this issue as soon as possible. Possibly, we will have to release a new version of BerryPI which is compatible with wien2wannier 0.96. Thanks for your interest in BerryPI. Regards Sheikh === Sheikh Jamil Ahmed B.Sc in Materials and Metallurgical Engineering Graduate Research Assistant, Thunder Bay Regional Research Institute M.Sc Candidate in Physics(Thesis), Lakehead University 290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada Email : sahm...@lakeheadu.ca sahm...@lakeheadu.ca On 13 June 2013 08:50, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Gerhard, thank you very much for mentioning the incompatibility. We just recently installed Wien2k_12. I will make sure that BerryPI is compatible with the latest versions of w2w and Wien2k. Best regards Oleg On 13-06-13 3:42 AM, Fecher, Gerhard wrote: Dear Oleg, this is concerning your PS. Recently I was playing with BerryPI and realizd that not all Versions work together straight forward. The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12 one thing was that one of the routines was looking for case.klist_w90 ut berry PI creates only case.klist. This can be solved by copying the files or by changing the wien2wannier 0.96 script back to use case.klist. After that BerryPI was working together with Wien2k_11, but not with Wien2k_12 Maybe someone has an idea Ciao Gerhard ==**== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz __**__ Von: wien-bounces@zeus.theochem.**tuwien.ac.atwien-boun...@zeus.theochem.tuwien.ac.at[ wien-bounces@zeus.theochem.**tuwien.ac.atwien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Oleg Rubel [oru...@lakeheadu.ca] Gesendet: Mittwoch, 12. Juni 2013 18:05 An: w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] wien2wannier error Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90. On 12/06/2013 11:47 AM, Elias Assmann wrote: Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Sheikh Jamil Ahmed B.Sc in Materials and Metallurgical Engineering Graduate Research Assistant, Thunder Bay Regional Research Institute M.Sc Student in Physics(Thesis), Lakehead University 290 Munro St
Re: [Wien] wien2wannier error
Dear wien2wannier users, I met with an error while performing the spin-orbit coupled wien2wannier calculations as shown below: asahi01 banou135/banou135wann w2wsp -so banou135wann ++ w2w for spin-orbit calculation ++ ++ Preparing a spin-polarized def file for SO:up ++ forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource libmkl_mc.so 2AAAB09B4B70 Unknown Unknown Unknown ++ w2w done for spin up component ++ ++ Preparing a spin-polarized def file for SO:dn ++ forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource libmkl_mc.so 2AAAB09B4B70 Unknown Unknown Unknown ++ w2w done for spin dn component ++ ++ add up spin components ++ case is:banou135wann forrtl: severe (24): end-of-file during read, unit 1, file /data1/ghimire123/Calculation_wien2k/perovskites/bnos/WANNIER/banou135/banou135wann/banou135wann.mmnup Image PCRoutineLineSource combine_spinfiles 00488B31 Unknown Unknown Unknown combine_spinfiles 00487B05 Unknown Unknown Unknown combine_spinfiles 0044321A Unknown Unknown Unknown combine_spinfiles 004094D2 Unknown Unknown Unknown combine_spinfiles 00408D01 Unknown Unknown Unknown combine_spinfiles 004222AE Unknown Unknown Unknown combine_spinfiles 004058F4 Unknown Unknown Unknown combine_spinfiles 00402B1C Unknown Unknown Unknown libc.so.6 2AE52184 Unknown Unknown Unknown combine_spinfiles 00402A49 Unknown Unknown Unknown The error file shows: Error in LAPW2DM. I fail to identify the section where the error comes from. Your guidance to solve this problem will be greatly appreciated. Thanks for your kind cooperation. Best regards Madhav On Thu, Jun 13, 2013 at 10:19 PM, SheikhJamil Ahmed sahm...@lakeheadu.cawrote: Dear Gerhard, We have tested BerryPI with Wien2k_12 and wien2wannier 0.92 before where it worked fine. However, we didn't test with wien2wannier 0.96 and Wien2k_12. Sorry for this inconvenience. We will try to fix this issue as soon as possible. Possibly, we will have to release a new version of BerryPI which is compatible with wien2wannier 0.96. Thanks for your interest in BerryPI. Regards Sheikh === Sheikh Jamil Ahmed B.Sc in Materials and Metallurgical Engineering Graduate Research Assistant, Thunder Bay Regional Research Institute M.Sc Candidate in Physics(Thesis), Lakehead University 290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada Email : sahm...@lakeheadu.ca sahm...@lakeheadu.ca On 13 June 2013 08:50, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Gerhard, thank you very much for mentioning the incompatibility. We just recently installed Wien2k_12. I will make sure that BerryPI is compatible with the latest versions of w2w and Wien2k. Best regards Oleg On 13-06-13 3:42 AM, Fecher, Gerhard wrote: Dear Oleg, this is concerning your PS. Recently I was playing with BerryPI and realizd that not all Versions work together straight forward. The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12 one thing was that one of the routines was looking for case.klist_w90 ut berry PI creates only case.klist. This can be solved by copying the files or by changing the wien2wannier 0.96 script back to use case.klist. After that BerryPI was working together with Wien2k_11, but not with Wien2k_12 Maybe someone has an idea Ciao Gerhard ==**== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz __**__ Von: wien-bounces@zeus.theochem.**tuwien.ac.atwien-boun...@zeus.theochem.tuwien.ac.at[ wien-bounces@zeus.theochem.**tuwien.ac.atwien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Oleg Rubel [oru...@lakeheadu.ca] Gesendet: Mittwoch, 12. Juni 2013 18:05 An: w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] wien2wannier error Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed
Re: [Wien] wien2wannier error
Dear Wasim, On 06/12/2013 12:09 PM, wasim raja Mondal wrote: I have written wien2wannier mail. But I didnot get any reply. So It is surely not my place to dispense personal advice, but ... Maybe you should be a little more patient? You wrote me two e-mails *yesterday* to wien2wann...@ifp.tuwien.ac.at (yes, it is just me behind that address, just a lowly grad student). I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I want to construct 9 wannier function for 3 O p orbital. I am getting the following error: Wannier90: Execution started on 12Jun2013 at 20:46:02 Exiting... No subdir.eig file found. Needed for interpolation Asking good questions is a skill. [1] Since you no longer talk about the problem you mentioned in the personal e-mails, I am going to assume you solved that one on your own. Now, all I can tell you about the error you are seeing is that the “.eig” file should be created by “w2w”, so obviously something went wrong at that step or before. Below I am giving the win file. Unfortunately that does not help me help you. Elias [1] http://www.catb.org/esr/faqs/smart-questions.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Oleg On 12/06/2013 6:09 AM, wasim raja Mondal wrote: Dear experts I have written wien2wannier mail. But I didnot get any reply. So I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I want to construct 9 wannier function for 3 O p orbital. I am getting the following error: Wannier90: Execution started on 12Jun2013 at 20:46:02 Exiting... No subdir.eig file found. Needed for interpolation Below I am giving the win file. iprint = 3 num_bands = 9 num_wann= 9 num_iter= 1000 num_print_cycles =100 !conv_window = 20 !conv_tol = 0.0001 !conv_noise_amp = 1 !conv_noise_num = 3 !dis_froz_min = 7. !dis_froz_max = 9. dis_mix_ratio = 0.5 write_proj = .true. write_xyz = .true. translate_home_cell = .true. !SYSTEM begin unit_cell_cart ang 7.5674680 0.000 0.000 0.000 7.5674680 0.000 0.000 0.000 7.5674680 end unit_cell_cart begin atoms_cart Ba 0.0 0.0 0.0 Ti 2.00227 2.00227 2.00227 O 2.00227 0.0 2.00227 O 0.0 2.00227 2.00227 O 2.00227 2.00227 0.0 end atoms_cart begin projections end projections begin kpoint_path R 0.50 NaN NaN LAM 0.28 0.28 0.28 LAM 0.28 0.28 0.28 GAM 0.00 0.00 0.00 GAM 0.00 0.00 0.00 DEL 0.25 0.00 0.00 DEL 0.25 0.00 0.00 X 0.50 0.00 0.00 X 0.50 0.00 0.00 Z 0.50 0.25 0.00 Z 0.50 0.25 0.00 M 0.50 0.50 0.00 M 0.50 0.50 0.00 SIG 0.25 0.25 0.00 SIG 0.25 0.25 0.00 GAM 0.00 0.00 0.00 GAM 0.00 0.00 0.00 END NaN NaN NaN end kpoint_path bands_plot = .true. bands_num_points = 9 !bands_plot_mode = cut !bands_plot_project = 1 ! wannier_plot = .false. !restart = plot ! hr_plot = .true. !dist_cutoff = 10 kmesh_tol = 0.0001 ! KPOINTS mp_grid :4 4 4 begin kpoints 0.0 0.0 0.0 0.0 0.0 0.25000 0.0 0.0 0.5 0.0 0.25000 0.25000 0.0 0.25000 0.5 0.0 0.5 0.5 0.25000 0.25000 0.25000 0.25000 0.25000 0.5 0.25000 0.5 0.5 0.5 0.5 0.5 end kpoints ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Oleg Rubel, PhD Scientist, Thunder Bay Regional Research Institute Adjunct Professor, Dept Physics, Lakehead University 290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada Phone: +1-807-7663350 Fax: +1-807-3441948 E-mail: oru...@lakeheadu.ca Homepage: http://www.tbrri.com/~orubel/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Oleg On 12/06/2013 6:09 AM, wasim raja Mondal wrote: Dear experts I have written wien2wannier mail. But I didnot get any reply. So I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I want to construct 9 wannier function for 3 O p orbital. I am getting the following error: Wannier90: Execution started on 12Jun2013 at 20:46:02 Exiting... No subdir.eig file found. Needed for interpolation Below I am giving the win file. iprint = 3 num_bands = 9 num_wann= 9 num_iter= 1000 num_print_cycles =100 !conv_window = 20 !conv_tol = 0.0001 !conv_noise_amp = 1 !conv_noise_num = 3 !dis_froz_min = 7. !dis_froz_max = 9. dis_mix_ratio = 0.5 write_proj = .true. write_xyz = .true. translate_home_cell = .true. !SYSTEM begin unit_cell_cart ang 7.5674680 0.000 0.000 0.000 7.5674680 0.000 0.000 0.000 7.5674680 end unit_cell_cart begin atoms_cart Ba 0.0 0.0 0.0 Ti 2.00227 2.00227 2.00227 O 2.00227 0.0 2.00227 O 0.0 2.00227 2.00227 O 2.00227 2.00227 0.0 end atoms_cart begin projections end projections begin kpoint_path R 0.50 NaN NaN LAM 0.28 0.28 0.28 LAM 0.28 0.28 0.28 GAM 0.00 0.00 0.00 GAM 0.00 0.00 0.00 DEL 0.25 0.00 0.00 DEL 0.25 0.00 0.00 X 0.50 0.00 0.00 X 0.50 0.00 0.00 Z 0.50 0.25 0.00 Z 0.50 0.25 0.00 M 0.50 0.50 0.00 M 0.50 0.50 0.00 SIG 0.25 0.25 0.00 SIG 0.25 0.25 0.00 GAM 0.00 0.00 0.00 GAM 0.00 0.00 0.00 END NaN NaN NaN end kpoint_path bands_plot = .true. bands_num_points = 9 !bands_plot_mode = cut !bands_plot_project = 1 ! wannier_plot = .false. !restart = plot ! hr_plot = .true. !dist_cutoff = 10 kmesh_tol = 0.0001 ! KPOINTS mp_grid :4 4 4 begin kpoints 0.0 0.0 0.0 0.0 0.0 0.25000 0.0 0.0 0.5 0.0 0.25000 0.25000 0.0 0.25000 0.5 0.0 0.5 0.5 0.25000 0.25000 0.25000 0.25000 0.25000 0.5 0.25000 0.5 0.5 0.5 0.5 0.5 end kpoints ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Hi Rubel Thanks for your support. I am trying. If I will get success I will let know. Regards wasim On Wed, Jun 12, 2013 at 7:41 PM, Oleg Rubel oru...@lakeheadu.ca wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Oleg On 12/06/2013 6:09 AM, wasim raja Mondal wrote: Dear experts I have written wien2wannier mail. But I didnot get any reply. So I am writting wien2k mailing list. I am using wien2wannier for BaTiO3. I want to construct 9 wannier function for 3 O p orbital. I am getting the following error: Wannier90: Execution started on 12Jun2013 at 20:46:02 Exiting... No subdir.eig file found. Needed for interpolation Below I am giving the win file. iprint = 3 num_bands = 9 num_wann= 9 num_iter= 1000 num_print_cycles =100 !conv_window = 20 !conv_tol = 0.0001 !conv_noise_amp = 1 !conv_noise_num = 3 !dis_froz_min = 7. !dis_froz_max = 9. dis_mix_ratio = 0.5 write_proj = .true. write_xyz = .true. translate_home_cell = .true. !SYSTEM begin unit_cell_cart ang 7.5674680 0.000 0.000 0.000 7.5674680 0.000 0.000 0.000 7.5674680 end unit_cell_cart begin atoms_cart Ba 0.0 0.0 0.0 Ti 2.00227 2.00227 2.00227 O 2.00227 0.0 2.00227 O 0.0 2.00227 2.00227 O 2.00227 2.00227 0.0 end atoms_cart begin projections end projections begin kpoint_path R 0.50 NaN NaN LAM 0.28 0.28 0.28 LAM 0.28 0.28 0.28 GAM 0.00 0.00 0.00 GAM 0.00 0.00 0.00 DEL 0.25 0.00 0.00 DEL 0.25 0.00 0.00 X 0.50 0.00 0.00 X 0.50 0.00 0.00 Z 0.50 0.25 0.00 Z 0.50 0.25 0.00 M 0.50 0.50 0.00 M 0.50 0.50 0.00 SIG 0.25 0.25 0.00 SIG 0.25 0.25 0.00 GAM 0.00 0.00 0.00 GAM 0.00 0.00 0.00 END NaN NaN NaN end kpoint_path bands_plot = .true. bands_num_points = 9 !bands_plot_mode = cut !bands_plot_project = 1 ! wannier_plot = .false. !restart = plot ! hr_plot = .true. !dist_cutoff = 10 kmesh_tol = 0.0001 ! KPOINTS mp_grid :4 4 4 begin kpoints 0.0 0.0 0.0 0.0 0.0 0.25000 0.0 0.0 0.5 0.0 0.25000 0.25000 0.0 0.25000 0.5 0.0 0.5 0.5 0.25000 0.25000 0.25000 0.25000 0.25000 0.5 0.25000 0.5 0.5 0.5 0.5 0.5 end kpoints __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90. On 12/06/2013 11:47 AM, Elias Assmann wrote: Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Hi oleg Thanks. On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90. On 12/06/2013 11:47 AM, Elias Assmann wrote: Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Hi oleg I solved the problem. I am first time using this. Thats why I wanted some help. correct me if I am wrong. According to me the reason of the errors are following : (1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming. (2) when some body is doing init_w2w, *.win file is automatically created. In the *.win file it is selecting hr_plot=true. which should be commented out initially. (3)In UG, in the init_w2w section (quick start), it is written after write_win, run wannier90.x. with this you one cannot create *.nnkp file which is the aim of the this preliminary run. One should run wannier90.x --pp (subdir). then it will create the *.nnkp file. (4) In the Ug, it is written w2w caes. It should be subdir. Because we are doing prepare_w2w caes subdir. (5) To get the hr_dat file, you at last uncomment the hr_plot=true and make one final run with all the necessary file. wannier90.x subdir Still I have some doubt about the k-point. I am trying this. But with 2 2 2 k-point I am able to generate the hr_dat file. Regards wasim On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi oleg Thanks. On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90. On 12/06/2013 11:47 AM, Elias Assmann wrote: Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2wannier error
Dear wien2wannier users experts, Let me add my problem too in Wasim's mail: I am facing problems in generating case.nnkp files from wien2wannier even for a simple perovskites with fcc structure: Starting from init_w2w, I follow all the steps given in userguide. It generates the case.win file but not the case.nnkp. On the case.error file I found: Wannier90: Execution started on 13Jun2013 at 13:16:19 Exiting... Error: Wrong number of lines in block kpoints From the above information I understand that case.nnkp could not be generated due to inconsistent kpoints: For confirmation I performed the test calculation of SrVO3 separately and noted the same error. When I looked on the test examples of SrVO3 given in source code: There exist two files debug.klista and debug.klistb. For bandstructure calculation with Wien2k, debug.klista file with shift k-mesh having only 10 kpoints in Irreducible Brillouin zone generated with 4x4x4 were used. Whereas for wien2wannier calculations, debug.klistb file were used which was also generated using 4x4x4 but corresponding to total of 64 points in full BZ. (a) What is the reason for different k-points in wien2k bandstructure calculations and wien2wannier (b) While running init_w2w and selecting kgen 4x4x4, the total k-points is only 13 [not 64]. Why? (c) How to generate 64 or 1000 k-points from init_w2w when 4x4x4 or 10x10x10 were selected. I will be very glad for your good response to solve this issue. Thanks in advance Madhav Ghimire NIMS - On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal wasimr.mon...@gmail.comwrote: Hi oleg I solved the problem. I am first time using this. Thats why I wanted some help. correct me if I am wrong. According to me the reason of the errors are following : (1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming. (2) when some body is doing init_w2w, *.win file is automatically created. In the *.win file it is selecting hr_plot=true. which should be commented out initially. (3)In UG, in the init_w2w section (quick start), it is written after write_win, run wannier90.x. with this you one cannot create *.nnkp file which is the aim of the this preliminary run. One should run wannier90.x --pp (subdir). then it will create the *.nnkp file. (4) In the Ug, it is written w2w caes. It should be subdir. Because we are doing prepare_w2w caes subdir. (5) To get the hr_dat file, you at last uncomment the hr_plot=true and make one final run with all the necessary file. wannier90.x subdir Still I have some doubt about the k-point. I am trying this. But with 2 2 2 k-point I am able to generate the hr_dat file. Regards wasim On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi oleg Thanks. On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are definitely in [Bohr]. Latter (begin atoms_cart), the atomic positions appear in [A]. Thank you Oleg P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90. On 12/06/2013 11:47 AM, Elias Assmann wrote: Dear Oleg, On 06/12/2013 04:11 PM, Oleg Rubel wrote: I am certainly not an expert in w2w, but I noticed some NaN in the kpoint_path. This is usually not a good sign. Is it normal? Good catch, but that cannot explain the error as reported. These NaNs are in fact due to a bug in write_win (sorry!). It will be fixed in the next wien2wannier version, until then it is probably best to put in the right coordinates by hand. In any case, the actual Wannier projection should be independent of these NaNs. I expect them to show up only in the band structure (“_band.dat”), but I am not sure exactly how. Elias __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/**
Re: [Wien] wien2wannier error
Hi Madhav Thanks for taking part in this discussion. The following four thing should be noticed: (1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me. (2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong. (3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is called k-points for band structure calculation. The number k-points for LAPW should be less than the number of k-point for band structure k-point. In this point I may be completely wrong. I want some experts comment on that. (4)If third point is right, than one has to increase the number of k-point in the band structure . In this point I am struggling at the moment. For example I have run SrVO3 example in wien2k. In the scf I have used 8000 k-points. In the band structure calculation I have generated k-points in the simple cubic not with xcrysden. In the init_w2w run, it is showing 10 k-points for band structure calculation. Now the point is that how can I increase the k-point for band structure calculation? Regards wasim On Thu, Jun 13, 2013 at 10:30 AM, Madhav Ghimire ghimire@gmail.comwrote: Dear wien2wannier users experts, Let me add my problem too in Wasim's mail: I am facing problems in generating case.nnkp files from wien2wannier even for a simple perovskites with fcc structure: Starting from init_w2w, I follow all the steps given in userguide. It generates the case.win file but not the case.nnkp. On the case.error file I found: Wannier90: Execution started on 13Jun2013 at 13:16:19 Exiting... Error: Wrong number of lines in block kpoints From the above information I understand that case.nnkp could not be generated due to inconsistent kpoints: For confirmation I performed the test calculation of SrVO3 separately and noted the same error. When I looked on the test examples of SrVO3 given in source code: There exist two files debug.klista and debug.klistb. For bandstructure calculation with Wien2k, debug.klista file with shift k-mesh having only 10 kpoints in Irreducible Brillouin zone generated with 4x4x4 were used. Whereas for wien2wannier calculations, debug.klistb file were used which was also generated using 4x4x4 but corresponding to total of 64 points in full BZ. (a) What is the reason for different k-points in wien2k bandstructure calculations and wien2wannier (b) While running init_w2w and selecting kgen 4x4x4, the total k-points is only 13 [not 64]. Why? (c) How to generate 64 or 1000 k-points from init_w2w when 4x4x4 or 10x10x10 were selected. I will be very glad for your good response to solve this issue. Thanks in advance Madhav Ghimire NIMS - On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi oleg I solved the problem. I am first time using this. Thats why I wanted some help. correct me if I am wrong. According to me the reason of the errors are following : (1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming. (2) when some body is doing init_w2w, *.win file is automatically created. In the *.win file it is selecting hr_plot=true. which should be commented out initially. (3)In UG, in the init_w2w section (quick start), it is written after write_win, run wannier90.x. with this you one cannot create *.nnkp file which is the aim of the this preliminary run. One should run wannier90.x --pp (subdir). then it will create the *.nnkp file. (4) In the Ug, it is written w2w caes. It should be subdir. Because we are doing prepare_w2w caes subdir. (5) To get the hr_dat file, you at last uncomment the hr_plot=true and make one final run with all the necessary file. wannier90.x subdir Still I have some doubt about the k-point. I am trying this. But with 2 2 2 k-point I am able to generate the hr_dat file. Regards wasim On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal wasimr.mon...@gmail.com wrote: Hi oleg Thanks. On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Dear Elias, Thank you for the reply. Here is one more guess: mixed units in the provided *win The following line (begin unit_cell_cart, ang) suggests [Angstr] units, whereas the numbers are
