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@iitgoa.ac.in> wrote:

Z2-pack-MoS2.tar.gz
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@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