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 > >
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