[Wien] wien2wannier error
wasim raja Mondal
wasimr.mondal at gmail.com
Thu Jun 13 08:36:05 CEST 2013
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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