Re: [Wien] hi
http://www.educaclubviajes.com/components/com_weblinks/facebook.php?qtnaq892pqy.html okoyecmi Chukwuemeka Okoye = Concept, n.: Any idea for which an outside consultant billed you more than $25,000. ___ 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, 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
