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Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
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regarding berry curvature calculations #9

Closed Son123K closed 2 years ago

Son123K commented 3 years ago

Dear Hyun-Jung Kim,

Thanks for this wonderful code. I need to calculate the Berry curvature along high symmetry path, but the WAVECAR calculated using the high symmetry kpath is giving me this error while running the code: ############################################################################## forrtl" severe(25): record number outside range, unit 10.......... ############################################################################## whereas the code is working fine with uniform kmesh used for the calculations to generate WAVECAR. Any help regarding this would be highly appreciated.

Best regards. Sonali sonalikakkar12@gmail.com

Infant83 commented 3 years ago

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

Son123K commented 3 years ago

Thank you so much for your kind response.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-960594720, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNNALJK6KQDZN6C2MYDUWTUKJID3ANCNFSM5FS6LYAA . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Nick12-hub commented 3 years ago

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

Are you main enter ./vaspberry -kubo 1 ? It seems non-work. or just replace the KPOINTS file with high symmetry path of M->K->G->K->M for a calcution again? Hope for your reply, Thank you!

Infant83 commented 3 years ago

Yes, for the k-path, you need to calculate with the WAVECAR after the band structure calculations. The example is uploaded in the 1H-MoS2/KPATH folder for this case.

Son123K commented 3 years ago

Thank you so much for the clarification. I have another query: Can we calculate anomalous Hall conductivity with this code? If Yes, how can we do that? Your response will be highly appreciated.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Wed, Nov 24, 2021 at 3:04 PM Hyun-Jung Kim @.***> wrote:

Yes, for the k-path, you need to calculate with the WAVECAR after the band structure calculations. The example is uploaded in the 1H-MoS2/KPATH folder for this case.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-977698908, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNNALJC5ICZHZHR57DCKMTUNSWSZANCNFSM5FS6LYAA . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Son123K commented 2 years ago

I have calculated the berry curvature using the WAVECAR of band calculations but I am not getting the periodic berry curvature. The corresponding plot is attached along with. Could you please have a look and can tell me what mistake I am making? Your suggestion is highly welcome. Please ask for anything if you need any input file. I will be grateful to you.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-960594720, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNNALJK6KQDZN6C2MYDUWTUKJID3ANCNFSM5FS6LYAA . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Infant83 commented 2 years ago

Dear Sonali,

I cannot get your attached file but I just assume that you have obtain the repeated images of the plot and the result looks messed up over the BZ. This is due to the plot is artificially multiplied with -kp 2 option (by default) and the results are sorted over the BZ. This happens since the code is written to deal with the berry curvature over the 2D BZ and to draw the figure smoothly I have set it to be sorted over the BZ when the result is written.

But now, we are dealing with the k-path mode (kline mode with KPOINTS file), I have slightly changed the code to meet the purpose.

The solution is to give -kubo 2 option instead of 1 and -kp 1 option instead of -kp 2 (default value). The updated result is presented in the 1H-MoS2/KPATH/3.BC_kubo folder and the source code is also updated according to the changes. Please download the new version and check it.

Thank you very much for letting me know the issue and make it possible to update it. Sincerely Hyun-Jung

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en –––––––––––––––––––––––––––––––––––––––––––

      1. 12:27, Son123K @.***> 작성:

I have calculated the berry curvature using the WAVECAR of band calculations but I am not getting the periodic berry curvature. The corresponding plot is attached along with. Could you please have a look and can tell me what mistake I am making? Your suggestion is highly welcome. Please ask for anything if you need any input file. I will be grateful to you.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-960594720, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNNALJK6KQDZN6C2MYDUWTUKJID3ANCNFSM5FS6LYAA . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-980543812, or unsubscribe https://github.com/notifications/unsubscribe-auth/AICQUYFMADVL5ISGCHLTJVTUOC6DJANCNFSM5FS6LYAA. Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

YJNDL commented 2 years ago

Thanks for your code first There seems to be a problem when I use it (base) [zyl@login 1.scf]$ ./vaspberry -kx 12 -ky 12 -ii 1 -if 18 Segmentation fault (core dumped) Hope for your reply, Thank you!

YJNDL commented 2 years ago

even when I only use ./vaspberry this error still exist

Infant83 commented 2 years ago

Thanks for your code first There seems to be a problem when I use it (base) [zyl@login 1.scf]$ ./vaspberry -kx 12 -ky 12 -ii 1 -if 18 Segmentation fault (core dumped) Hope for your reply, Thank you!

In what kind of situation this error happened? It would be much better that you show your details. Is your system spin-orbit coupling turned on? Then please put "-s 2" option. Is your k-point grid is really 12x12 and your EIGENVAL contains 144 k-points explicitly? Make sure that you have to run vasp scf calculation first with ISYM -1 to get full BZ information for the WAVECAR.

YJNDL commented 2 years ago

Thanks for your code first There seems to be a problem when I use it (base) [zyl@login 1.scf]$ ./vaspberry -kx 12 -ky 12 -ii 1 -if 18 Segmentation fault (core dumped) Hope for your reply, Thank you!

In what kind of situation this error happened? It would be much better that you show your details. Is your system spin-orbit coupling turned on? Then please put "-s 2" option. Is your k-point grid is really 12x12 and your EIGENVAL contains 144 k-points explicitly? Make sure that you have to run vasp scf calculation first with ISYM -1 to get full BZ information for the WAVECAR.

maybe I know what happened by the way when I setup this program the command which I use is mpiifort -fpp -assume byterecl -mkl -shared -fPIC -o vaspberry vaspberry.f if I use the commond you say I will get the 'mpif.h' can not be open may something worry

Infant83 commented 2 years ago

How did you compile your code?

Is the library properly linked?

It is rather strange that even the -h option doesn’t work.

mpif90 -DMPI_USE -mkl -fpp -assume byterecl -o vaspberry vaspberry.f

if your compiler “mpif90” is built with ifort, then this will be no problem. The MKL can be installed along with intel oneAPI for free (i guess) as well as fortran compiler.

If it is not related with this problem, I actually have no idea what happened to your system.

Did you downloaded the recent version of vaspberry.f ? The most recent version is modified at 30.Nov.2021. Please have a check.

Sincerely, Hyun-Jung

      1. 오후 7:38, YJNDL @.***> 작성:

    https://user-images.githubusercontent.com/92591977/144655013-4649ed37-f711-45c1-a6d4-7725d874ab61.png after I did scf I will meet this problem https://user-images.githubusercontent.com/92591977/144655277-8c4909bb-8b41-4be9-8b7e-54e8734b2163.png — You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-985743008, or unsubscribe https://github.com/notifications/unsubscribe-auth/AICQUYGIFRN22BR2TQ3RZUDUPEFC3ANCNFSM5FS6LYAA. Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Infant83 commented 2 years ago

Ah... you have already tried with "mpiifort -fpp -assume byterecl -mkl -shared -fPIC -o vaspberry vaspberry.f" Then, you get some error message from mpi related thing. I just assume that you have broken some link to your mpi library for some reason. You may consult to your system manager. I have acually no idea about your system configurations... I'm sorry for that.

YJNDL commented 2 years ago

mpif90 -DMPI_USE -mkl -fpp -assume byterecl -o vaspberry vaspberry.f

if I use this commond 1638587786(1)

YJNDL commented 2 years ago

Ah... you have already tried with "mpiifort -fpp -assume byterecl -mkl -shared -fPIC -o vaspberry vaspberry.f" Then, you get some error message from mpi related thing. I just assume that you have broken some link to your mpi library for some reason. You may consult to your system manager. I have acually no idea about your system configurations... I'm sorry for tha The code can be successfully implemented by this commond mpiifort -fpp -assume byterecl -mkl -shared -fPIC -o vaspberry vaspberry.f but as I use ./vaspberry -h 1638588024(1)

YJNDL commented 2 years ago

1638589502(1) this is the error

Infant83 commented 2 years ago

mpif90 -DMPI_USE -mkl -fpp -assume byterecl -o vaspberry vaspberry.f

if I use this commond 1638587786(1)

I think, your mpif90 is not compiled with intel ifort, instead, it is binded with gfortran. For the gfortran, the current version only supports serial version and it is not maintained anymore. You can compile vaspberry_gfortran_serial.f.

Infant83 commented 2 years ago

You need to link lapack and include file properly when using gfortran version.

Son123K commented 2 years ago

Thank you so much for your kind reply. I am running the code as per instructions, but the output file is not written in the working folder. I am unable to locate the output file. Earlier, it was written in the working folder only. Any kind of help regarding this will be highly appreciated.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Tue, Nov 30, 2021 at 3:23 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

I cannot get your attached file but I just assume that you have obtain the repeated images of the plot and the result looks messed up over the BZ. This is due to the plot is artificially multiplied with -kp 2 option (by default) and the results are sorted over the BZ. This happens since the code is written to deal with the berry curvature over the 2D BZ and to draw the figure smoothly I have set it to be sorted over the BZ when the result is written.

But now, we are dealing with the k-path mode (kline mode with KPOINTS file), I have slightly changed the code to meet the purpose.

The solution is to give -kubo 2 option instead of 1 and -kp 1 option instead of -kp 2 (default value). The updated result is presented in the 1H-MoS2/KPATH/3.BC_kubo folder and the source code is also updated according to the changes. Please download the new version and check it.

Thank you very much for letting me know the issue and make it possible to update it. Sincerely Hyun-Jung

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 12:27, Son123K @.***> 작성:

I have calculated the berry curvature using the WAVECAR of band calculations but I am not getting the periodic berry curvature. The corresponding plot is attached along with. Could you please have a look and can tell me what mistake I am making? Your suggestion is highly welcome. Please ask for anything if you need any input file. I will be grateful to you.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-960594720 , or unsubscribe < https://github.com/notifications/unsubscribe-auth/AKNNALJK6KQDZN6C2MYDUWTUKJID3ANCNFSM5FS6LYAA

. Triage notifications on the go with GitHub Mobile for iOS < https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675

or Android < https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub .

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Infant83 commented 2 years ago

Dear Sonali,

well, I cannot get your problem. Please let me know more clear,

  1. did the compilation successful?
  2. what did you do then?
  3. what was the output during the run?
  4. input / output ?

Thank you. Sincerely,

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en –––––––––––––––––––––––––––––––––––––––––––

      1. 06:24, Son123K @.***> 작성:

Thank you so much for your kind reply. I am running the code as per instructions, but the output file is not written in the working folder. I am unable to locate the output file. Earlier, it was written in the working folder only. Any kind of help regarding this will be highly appreciated.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Tue, Nov 30, 2021 at 3:23 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

I cannot get your attached file but I just assume that you have obtain the repeated images of the plot and the result looks messed up over the BZ. This is due to the plot is artificially multiplied with -kp 2 option (by default) and the results are sorted over the BZ. This happens since the code is written to deal with the berry curvature over the 2D BZ and to draw the figure smoothly I have set it to be sorted over the BZ when the result is written.

But now, we are dealing with the k-path mode (kline mode with KPOINTS file), I have slightly changed the code to meet the purpose.

The solution is to give -kubo 2 option instead of 1 and -kp 1 option instead of -kp 2 (default value). The updated result is presented in the 1H-MoS2/KPATH/3.BC_kubo folder and the source code is also updated according to the changes. Please download the new version and check it.

Thank you very much for letting me know the issue and make it possible to update it. Sincerely Hyun-Jung

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 12:27, Son123K @.***> 작성:

I have calculated the berry curvature using the WAVECAR of band calculations but I am not getting the periodic berry curvature. The corresponding plot is attached along with. Could you please have a look and can tell me what mistake I am making? Your suggestion is highly welcome. Please ask for anything if you need any input file. I will be grateful to you.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-960594720 , or unsubscribe < https://github.com/notifications/unsubscribe-auth/AKNNALJK6KQDZN6C2MYDUWTUKJID3ANCNFSM5FS6LYAA

. Triage notifications on the go with GitHub Mobile for iOS < https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675

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Son123K commented 2 years ago
  1. Well, the output message is saying that it is successful.
  2. The output is attached as screenshot here with. Although in the attached screenshot, it is saying "Results are summarized in BERRYCURV.dat", I don't see any such file in the working folder.
  3. Input: vaspberry -kx 12 -ky 12 -is 292 -kubo 2 -kp 1 -ne 292

Kindly let me know if any more detail is required.Thanks for your patience.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Dec 16, 2021 at 1:09 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

well, I cannot get your problem. Please let me know more clear,

  1. did the compilation successful?
  2. what did you do then?
  3. what was the output during the run?
  4. input / output ?

Thank you. Sincerely,

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 06:24, Son123K @.***> 작성:

Thank you so much for your kind reply. I am running the code as per instructions, but the output file is not written in the working folder. I am unable to locate the output file. Earlier, it was written in the working folder only. Any kind of help regarding this will be highly appreciated.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Tue, Nov 30, 2021 at 3:23 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

I cannot get your attached file but I just assume that you have obtain the repeated images of the plot and the result looks messed up over the BZ. This is due to the plot is artificially multiplied with -kp 2 option (by default) and the results are sorted over the BZ. This happens since the code is written to deal with the berry curvature over the 2D BZ and to draw the figure smoothly I have set it to be sorted over the BZ when the result is written.

But now, we are dealing with the k-path mode (kline mode with KPOINTS file), I have slightly changed the code to meet the purpose.

The solution is to give -kubo 2 option instead of 1 and -kp 1 option instead of -kp 2 (default value). The updated result is presented in the 1H-MoS2/KPATH/3.BC_kubo folder and the source code is also updated according to the changes. Please download the new version and check it.

Thank you very much for letting me know the issue and make it possible to update it. Sincerely Hyun-Jung

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 12:27, Son123K @.***> 작성:

I have calculated the berry curvature using the WAVECAR of band calculations but I am not getting the periodic berry curvature. The corresponding plot is attached along with. Could you please have a look and can tell me what mistake I am making? Your suggestion is highly welcome. Please ask for anything if you need any input file. I will be grateful to you.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub < https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-960594720 , or unsubscribe <

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Infant83 commented 2 years ago

Dear Sonali,

For -kubo 2 option, you don’t need to specify -kx nor -ky. Anyway, it is strange. For my case, it generate BERRYCURV_KUBO.dat file.

I would try ./vaspberry -kubo 2 -is 292 -ne 292

Did you try with the newer version from the git?

Sincerely, Hyun-Jung

      1. 11:22, Son123K @.***> 작성:

  2. Well, the output message is saying that it is successful.

  3. The output is attached as screenshot here with. Although in the attached screenshot, it is saying "Results are summarized in BERRYCURV.dat", I don't see any such file in the working folder.

  4. Input: vaspberry -kx 12 -ky 12 -is 292 -kubo 2 -kp 1 -ne 292

Kindly let me know if any more detail is required.Thanks for your patience.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Dec 16, 2021 at 1:09 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

well, I cannot get your problem. Please let me know more clear,

  1. did the compilation successful?
  2. what did you do then?
  3. what was the output during the run?
  4. input / output ?

Thank you. Sincerely,

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 06:24, Son123K @.***> 작성:

Thank you so much for your kind reply. I am running the code as per instructions, but the output file is not written in the working folder. I am unable to locate the output file. Earlier, it was written in the working folder only. Any kind of help regarding this will be highly appreciated.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Tue, Nov 30, 2021 at 3:23 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

I cannot get your attached file but I just assume that you have obtain the repeated images of the plot and the result looks messed up over the BZ. This is due to the plot is artificially multiplied with -kp 2 option (by default) and the results are sorted over the BZ. This happens since the code is written to deal with the berry curvature over the 2D BZ and to draw the figure smoothly I have set it to be sorted over the BZ when the result is written.

But now, we are dealing with the k-path mode (kline mode with KPOINTS file), I have slightly changed the code to meet the purpose.

The solution is to give -kubo 2 option instead of 1 and -kp 1 option instead of -kp 2 (default value). The updated result is presented in the 1H-MoS2/KPATH/3.BC_kubo folder and the source code is also updated according to the changes. Please download the new version and check it.

Thank you very much for letting me know the issue and make it possible to update it. Sincerely Hyun-Jung

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 12:27, Son123K @.***> 작성:

I have calculated the berry curvature using the WAVECAR of band calculations but I am not getting the periodic berry curvature. The corresponding plot is attached along with. Could you please have a look and can tell me what mistake I am making? Your suggestion is highly welcome. Please ask for anything if you need any input file. I will be grateful to you.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

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Son123K commented 2 years ago

Thanks for your reply. I tried with newer version also, but I am getting this problem. Kindly look into the issue.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology(INST) Mohali, Punjab -160062,India Email: @.***

On Thu, Dec 16, 2021, 5:03 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

For -kubo 2 option, you don’t need to specify -kx nor -ky. Anyway, it is strange. For my case, it generate BERRYCURV_KUBO.dat file.

I would try ./vaspberry -kubo 2 -is 292 -ne 292

Did you try with the newer version from the git?

Sincerely, Hyun-Jung

      1. 11:22, Son123K @.***> 작성:

  2. Well, the output message is saying that it is successful.

  3. The output is attached as screenshot here with. Although in the attached screenshot, it is saying "Results are summarized in BERRYCURV.dat", I don't see any such file in the working folder.

  4. Input: vaspberry -kx 12 -ky 12 -is 292 -kubo 2 -kp 1 -ne 292

Kindly let me know if any more detail is required.Thanks for your patience.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Dec 16, 2021 at 1:09 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

well, I cannot get your problem. Please let me know more clear,

  1. did the compilation successful?
  2. what did you do then?
  3. what was the output during the run?
  4. input / output ?

Thank you. Sincerely,

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 06:24, Son123K @.***> 작성:

Thank you so much for your kind reply. I am running the code as per instructions, but the output file is not written in the working folder. I am unable to locate the output file. Earlier, it was written in the working folder only. Any kind of help regarding this will be highly appreciated.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Tue, Nov 30, 2021 at 3:23 PM Hyun-Jung Kim @.***> wrote:

Dear Sonali,

I cannot get your attached file but I just assume that you have obtain the repeated images of the plot and the result looks messed up over the BZ. This is due to the plot is artificially multiplied with -kp 2 option (by default) and the results are sorted over the BZ. This happens since the code is written to deal with the berry curvature over the 2D BZ and to draw the figure smoothly I have set it to be sorted over the BZ when the result is written.

But now, we are dealing with the k-path mode (kline mode with KPOINTS file), I have slightly changed the code to meet the purpose.

The solution is to give -kubo 2 option instead of 1 and -kp 1 option instead of -kp 2 (default value). The updated result is presented in the 1H-MoS2/KPATH/3.BC_kubo folder and the source code is also updated according to the changes. Please download the new version and check it.

Thank you very much for letting me know the issue and make it possible to update it. Sincerely Hyun-Jung

Hyun-Jung Kim, Ph. D. Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich, 52428 Jülich, Germany ––––––––––––––––––––––––––––––––––––––––––– Office: Room 110, Bldg. 04.12. Phone (office) : +49 2461 61-1719 Phone : 0160 98722693 Publication list: google.scholar < http://scholar.google.com/citations?user=FtSLeT4AAAAJ&hl=en> –––––––––––––––––––––––––––––––––––––––––––

      1. 12:27, Son123K @.***> 작성:

I have calculated the berry curvature using the WAVECAR of band calculations but I am not getting the periodic berry curvature. The corresponding plot is attached along with. Could you please have a look and can tell me what mistake I am making? Your suggestion is highly welcome. Please ask for anything if you need any input file. I will be grateful to you.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Nov 4, 2021 at 3:09 PM Hyun-Jung Kim @.***> wrote:

To calculate berry curvature along high symmetry path, please use "-kubo 1" option.

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Infant83 commented 2 years ago

did you compiled vaspberry_gfortran_serial.f ??

If not, please give me your input and output so that I can check it up. I do not get what would be the source of error at this moment.

Son123K commented 2 years ago

Greetings!!!!

Your earlier response is indeed helpful. Thanks a ton for the same. Kindly help me regarding the calculation of anomalous Hall conductivity using vaspberry code. It will be really appreciated.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Wed, Nov 24, 2021 at 7:59 PM Sonali Kakkar @.***> wrote:

Thank you so much for the clarification. I have another query: Can we calculate anomalous Hall conductivity with this code? If Yes, how can we do that? Your response will be highly appreciated.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Wed, Nov 24, 2021 at 3:04 PM Hyun-Jung Kim @.***> wrote:

Yes, for the k-path, you need to calculate with the WAVECAR after the band structure calculations. The example is uploaded in the 1H-MoS2/KPATH folder for this case.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-977698908, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNNALJC5ICZHZHR57DCKMTUNSWSZANCNFSM5FS6LYAA . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Son123K commented 2 years ago

Dear Hyun-Jung Kim,

Thanks a lot for your earlier help with the VASPBERRY code for Berry curvature calculations. I have one more issue. Is the Chern number mentioned in the BERRYCURV_KUBO.EIG-n.dat file gives the value of Chern number for the nth band? Or, the Chern number mentioned in the BERRYCURV_KUBO.dat file gives the total value of Chern number for all the bands considered? If not, what is the standard procedure to calculate Chern number? Could you please elaborate a little.

With Best Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Apr 28, 2022 at 4:46 PM Sonali Kakkar @.***> wrote:

Greetings!!!!

Your earlier response is indeed helpful. Thanks a ton for the same. Kindly help me regarding the calculation of anomalous Hall conductivity using vaspberry code. It will be really appreciated.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Wed, Nov 24, 2021 at 7:59 PM Sonali Kakkar @.***> wrote:

Thank you so much for the clarification. I have another query: Can we calculate anomalous Hall conductivity with this code? If Yes, how can we do that? Your response will be highly appreciated.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Wed, Nov 24, 2021 at 3:04 PM Hyun-Jung Kim @.***> wrote:

Yes, for the k-path, you need to calculate with the WAVECAR after the band structure calculations. The example is uploaded in the 1H-MoS2/KPATH folder for this case.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/Infant83/VASPBERRY/issues/9#issuecomment-977698908, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNNALJC5ICZHZHR57DCKMTUNSWSZANCNFSM5FS6LYAA . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

Infant83 commented 2 years ago

Dear Sonali,

Sorry for the late reply. I was bit off from the VASPBERRY these days, and research itself as well…

By the way, regarding the question about KUBO related values, it is only intended for the berry curvature (BC) calculation, not for the Chern number which is the integration over the k-space. As you already noticed, the BC values from KUBO only represents the value at the spot (k-point), not for the encircled area of small patches where Fukui’s method does.

Hence, if you want to get Chern number for a specific band, you have to make sure that the state you are interested in is nicely isolated (no band crossings with other bands) over the brillouin zone, and apply Fukui’s scheme to get Chern number. This will result it some integer value of Chern number.

Hope this helps. Sincerely,

Hyun-Jung

      1. 14:44, Son123K @.***> 작성:

Dear Hyun-Jung Kim,

Thanks a lot for your earlier help with the VASPBERRY code for Berry curvature calculations. I have one more issue. Is the Chern number mentioned in the BERRYCURV_KUBO.EIG-n.dat file gives the value of Chern number for the nth band? Or, the Chern number mentioned in the BERRYCURV_KUBO.dat file gives the total value of Chern number for all the bands considered? If not, what is the standard procedure to calculate Chern number? Could you please elaborate a little.

With Best Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Thu, Apr 28, 2022 at 4:46 PM Sonali Kakkar @.***> wrote:

Greetings!!!!

Your earlier response is indeed helpful. Thanks a ton for the same. Kindly help me regarding the calculation of anomalous Hall conductivity using vaspberry code. It will be really appreciated.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Wed, Nov 24, 2021 at 7:59 PM Sonali Kakkar @.***> wrote:

Thank you so much for the clarification. I have another query: Can we calculate anomalous Hall conductivity with this code? If Yes, how can we do that? Your response will be highly appreciated.

Regards.

Sonali Kakkar PhD research scholar Institute of Nanoscience and Technology (INST) Mohali, Punjab-160062,India Email: @.***

On Wed, Nov 24, 2021 at 3:04 PM Hyun-Jung Kim @.***> wrote:

Yes, for the k-path, you need to calculate with the WAVECAR after the band structure calculations. The example is uploaded in the 1H-MoS2/KPATH folder for this case.

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JohnsonLee1999 commented 7 months ago

Dear Hyun-Jung Kim:

I hope this message finds you well.

I am writing to inquire about the capabilities of the latest version of the VASPBERRY code. Specifically, I am interested in knowing whether the code is equipped to perform calculations for bulk materials.

Could you kindly provide some insight into this matter? Any information or guidance you could offer would be greatly appreciated.

Thank you very much for your time and assistance.

Warm regards,

Li Peixuan