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 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 Make this as following: 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 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>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 > F 4 25_F > RELA > 15.660167 15.660167 15.660167 90.000000 90.000000 90.000000 > ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000 > MULT= 2 ISPLIT= 2 > 1: X=0.75000000 Y=0.75000000 Z=0.75000000 > Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 > MULT= 1 ISPLIT= 2 > Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 2 > Os NPT= 781 R0=.000005000 RMT= 1.86 Z: 76.00000 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -4: X=0.22566000 Y=0.00000000 Z=0.00000000 > MULT= 6 ISPLIT=-2 > -4: X=0.77434000 Y=0.00000000 Z=0.00000000 > -4: X=0.00000000 Y=0.22566000 Z=0.00000000 > -4: X=0.00000000 Y=0.77434000 Z=0.00000000 > -4: X=0.00000000 Y=0.00000000 Z=0.22566000 > -4: X=0.00000000 Y=0.00000000 Z=0.77434000 > O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 > LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 > 0.0000000 1.0000000 0.0000000 > -1.0000000 0.0000000 0.0000000 > 12 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0.00000000 > 0-1 0 0.00000000 > 0 0-1 0.00000000 > 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 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.com>wrote: >> >>> 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 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/wien<http://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.html<http://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/wien<http://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.html<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 >> >> > > _______________________________________________ > 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 > >
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