Problem to run Z2-pack

[Surasree Sadhukhan]

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> 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> 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
>>
>>
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