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.
<z2pack%40lists.phys.ethz.ch> Thanks & Regards
Surasree Sadhukhan Research Scholar School Of Physical Sciences IIT GOA
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
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 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
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 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 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
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
