[Wien] wien2wannier error
Madhav Ghimire
ghimire.mpg at gmail.com
Thu Jun 13 08:57:34 CEST 2013
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.mondal at 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.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> 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>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> 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> wrote:
>>>>>
>>>>>> Hi oleg
>>>>>> Thanks.
>>>>>>
>>>>>>
>>>>>> On Wed, Jun 12, 2013 at 9:35 PM, Oleg Rubel <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
>>>>>>>>
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