[Wien] wien2wannier error
Oleg Rubel
orubel at lakeheadu.ca
Thu Jun 13 14:47:28 CEST 2013
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 0.00000000
> 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.mpg at gmail.com
> <mailto:ghimire.mpg at 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.mondal at gmail.com <mailto:wasimr.mondal at 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.mpg at gmail.com <mailto:ghimire.mpg at 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.mondal at gmail.com <mailto:wasimr.mondal at 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.mondal at gmail.com
> <mailto:wasimr.mondal at gmail.com>> wrote:
>
> Hi oleg
> Thanks.
>
>
> On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel
> <orubel at lakeheadu.ca <mailto:orubel at 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
> Wien at zeus.theochem.tuwien.ac.__at
> <mailto:Wien at 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/__wien@zeus.theochem.tuwien.ac.__at/index.html
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
> _________________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.__at
> <mailto:Wien at 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/__wien@zeus.theochem.tuwien.ac.__at/index.html
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at 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 at zeus.theochem.tuwien.ac.at
> <mailto:Wien at 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 at zeus.theochem.tuwien.ac.at
> <mailto:Wien at 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 at zeus.theochem.tuwien.ac.at <mailto:Wien at 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 at 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
>
More information about the Wien
mailing list