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
- 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
- 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 mailto:surasree183212004@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@gmx.ch <mailto: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