Problem to run Z2-pack

[Dominik Gresch]

Dear Surasree Sadhukhan,

I think the example may need adapting for newer VASP / Wannier90
versions. As a quick solution, you can add

     skip_b1_tests = true

to the wannier90.win file.

There is an existing discussion on this issue (and potentially a better
solution) in this github issue:
https://github.com/Z2PackDev/Z2Pack/issues/96

Best regards,

Dominik Gresch

On 11.11.20 06:05, Surasree Sadhukhan wrote:
> Dear Sir,
> I have solved the issue regarding the path, now it can write inputs /
> outputs in build folder. But it is not able to write wannier90.mmm
> file and showing error like "kmesh_shell_fixed: B1 condition not
> satisfied"
> I am a new user of Z2-pack and I am trying to reproduce the example of
> Bi given here. Kindly help me to solve this issue.
> Here I am writting the log files and wannier90.wout
>
> 1. log files::-
> WARNING: stress and forces are not correct
>  POSCAR, INCAR and KPOINTS ok, starting setup
>  FFT: planning ...
>  WAVECAR not read
>  reading imaginary part of occupancies ...
>  charge-density read from file: Bi
>  reading imaginary part of occupancies ...
>  magnetization density read from file 1
>  reading imaginary part of occupancies ...
>  magnetization density read from file 2
>  reading imaginary part of occupancies ...
>  magnetization density read from file 3
>  entering main loop
>        N       E                     dE             d eps   ncg    
> rms          rms(c)
> DAV:   1     0.272037746945E+02    0.27204E+02   -0.26443E+03   336  
> 0.361E+02
> DAV:   2    -0.178177832407E+01   -0.28986E+02   -0.28609E+02   480  
> 0.611E+01
> DAV:   3    -0.246711169858E+01   -0.68533E+00   -0.68533E+00   336  
> 0.143E+01
> DAV:   4    -0.247589155052E+01   -0.87799E-02   -0.87799E-02   648  
> 0.165E+00
> DAV:   5    -0.247589429166E+01   -0.27411E-05   -0.27404E-05   384  
> 0.271E-02
> DAV:   6    -0.247589432478E+01   -0.33126E-07   -0.34113E-07   648  
> 0.219E-03
> wannier90 error: examine the output/error file for details
>
>
>
> 2. wannier90.wout
>
>  *---------------------------------- K-MESH
> ----------------------------------*
>  +----------------------------------------------------------------------------+
>  |                    Distance to Nearest-Neighbour Shells            
>    |
>  |                    ------------------------------------            
>    |
>  |          Shell             Distance (Ang^-1)  Multiplicity         |
>  |          -----             -----------------  ------------         |
>  |             1                   0.240224    2            |
>  |             2                   0.480447    2            |
>  |             3                   0.720671    2            |
>  |             4                   0.960894    2            |
>  |             5                   1.201118    2            |
>  |             6                   1.441342    2            |
>  |             7                   1.508315    2            |
>  |             8                   1.524158    2            |
>  |             9                   1.530485    2            |
>  |            10                   1.576870    2            |
>  |            11                   1.578314    4            |
>  |            12                   1.579844    4            |
>  +----------------------------------------------------------------------------+
>  | The b-vectors are set in the win file                |
>  Exiting.......
>  kmesh_shell_fixed: B1 condition not satisfied.
>
> Here I am sharing the build folder also.
> Looking for your kind reply.
>
>
>
> Thanks & Regards
>
> Surasree Sadhukhan
> Research Scholar
> School Of Physical  Sciences
> IIT GOA
>
>
> On Mon, Nov 9, 2020 at 4:14 PM Surasree Sadhukhan
> <surasree183212004 at iitgoa.ac.in
> <mailto:surasree183212004 at iitgoa.ac.in>> wrote:
>
>     Z2-pack-MoS2.tar.gz
>     <https://drive.google.com/file/d/1cwdjbni2hlJnJzGaSyhwTUupe9OeQskY/view?usp=drive_web>
>     Dear Sir,
>     Thank you very much for your kind reply. But I already have CHGCAR
>     file here in the folder Z2-pack_MoS2. I have created the CHGCAR
>     file via SCF before Z2-pack.
>     Here I am sharing the Z2-pack folder. Please let me know how will
>     I do it.
>     In between, what will I write instead "$VASP"?  Here I have
>     attached my .sh file also.
>     Thanks & Regards
>
>     Surasree Sadhukhan
>     Research Scholar
>     School Of Physical  Sciences
>     IIT GOA
>
>
>     On Sun, Nov 8, 2020 at 8:10 PM Dominik Gresch <greschd at gmx.ch
>     <mailto:greschd at gmx.ch>> wrote:
>
>         Dear Surasree Sadhukhan,
>
>         From the error you posted, it seems that the 'CHGCAR' file is
>         missing in the 'input' directory. This should be created in a
>         separate VASP SCF calculation (independent of Z2Pack). Maybe
>         the SCF step was not executed, or there was an error during
>         its execution?
>
>         Best regards,
>
>         Dominik Gresch
>
>         On 04.11.20 05:54, Surasree Sadhukhan wrote:
>>         Dear Sir,
>>         I am Surasree Sadhukhan, a research scholar of IIT Goa,
>>         India. I am a new user of Z2-pack. But I am getting some
>>         errors when I am trying to run run.py.
>>         Here I am attaching the screenshot of the errors and run.py.
>>
>>         Please let me know  how to remove the above errors.
>>         looking for your kind reply.
>>
>>         Thanks & Regards
>>
>>         Surasree Sadhukhan
>>         Research Scholar
>>         School Of Physical  Sciences
>>         IIT GOA
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.phys.ethz.ch/pipermail/z2pack/attachments/20201113/8453e619/attachment.html>