[Wien] wien2wannier error
Madhav Ghimire
ghimire.mpg at gmail.com
Thu Jun 13 08:25:49 CEST 2013
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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