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.com>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 0.00000000 > 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 >> >> > > _______________________________________________ > 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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