Does this code also works for berry curvature calculation of a HSE06 wavecar?

Dear Hyun-Jung Kim,
I am a Ph.D. student. I am interested in topological properties such as Berry curvature, Chern number, etc. In this sense, i am learning to use your code "vaspberry". Many thanks for this awesome code. I have some confusion and question, please help to clarify it:
(1) I am interested to find a Z2 number. How to find Z2 number between bands n and n+1?
(2) What is the command line for Cher number calculation? Suppose, how can i find the Chern number between the bands n and n+1?
(3) What is the command line for Berry curvature for the nth band?
(4) How to find the Quantum Anomalous Hall effect conductivity?
(5) I repeat the example of MoS2 for Berry curvature calculation. The calculation runs successfully. However, when i use the script contour.py (python contour.py), it gives the error (see the attached image).
I would be very highly thankful to you in this regard. Looking forward to your nice response.
Thank You

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
[email protected]

with my input , my system is a semimetal, why it report
vaspberry -kx 5 -ky 13 -ii 30 -if 38 -ne 38
*nj error - computed NPL= 3168 != input nplane= 3204

Dear friend
what should I do to deal with the .dat file in 3.BC_kubo
which software will be used ?

China Shenzhen

Dear Hyun-Jung Kim:

First of all, thank you very much for sharing this code.

In use, I noticed that when using 'one-shot SCF' to get berry curvature, the unit is A^-2 (in the BERRYCURV.dat file); To calculate berry curvature along high symmetry path, the unit is A^2 (in the BERRYCURV_KUBO.dat file); The above ways get difference values (for example, on the K point of high symmetry in the case of MoS2, the 'one-shot SCF' method's value is -12.23 A^-2, while the value is -26.4 A^2 using the K-path way). Are the results of these two kinds of berry curvature obtained from the same material equivalent? Can you provide some literature on these two formulas for calculating berry curvature?

Thank you again！
Best regards！
Laodbz

Dear Hyun-Jung Kim,
is there a solution to caculate wilson loop, since it is really important for topological matter.

Hello all.
I am trying to run this command on VASP output "vaspberry -kx 2 -ky 14 -ii 223 -if 463". My system has total of 576 band and the CBM and VBM lies on 361 and 362 bands. Unfortunately, I am getting this error "*** error - selected k= 2 > max k= 28". Can you help me to solve the issue. Thanks for your time and concerns.

I'm trying to calculate Chern number of a 2D semi-metal with MPI version. WAVECAR produced through a noncollinear non-magnetic calculation. (Anyway, I set 'ISPIN = 2' in INCAR but got 'ISPIN = 1' in OUCAR, I have no idea if it's right)
No BERRYCURV.dat produced, and I found such lines in my slurm output file:
forrtl: severe (25): record number outside range, unit 10, file //WAVECAR
Image PC Routine Line Source
vaspberry 000000000042D81B Unknown Unknown Unknown
vaspberry 0000000000449B0A Unknown Unknown Unknown
vaspberry 0000000000416052 Unknown Unknown Unknown
vaspberry 0000000000414B3D Unknown Unknown Unknown
vaspberry 000000000040F19A Unknown Unknown Unknown
vaspberry 00000000004036E2 Unknown Unknown Unknown
libc-2.28.so 0000146D0D782493 __libc_start_main Unknown Unknown
vaspberry 00000000004035EE Unknown Unknown Unknown
forrtl: severe (36): attempt to access non-existent record, unit 10, file /**/WAVECAR
Image PC Routine Line Source
vaspberry 000000000042D81B Unknown Unknown Unknown
vaspberry 000000000044B85E Unknown Unknown Unknown
vaspberry 00000000004497BA Unknown Unknown Unknown
vaspberry 0000000000416902 Unknown Unknown Unknown
vaspberry 00000000004141C7 Unknown Unknown Unknown
vaspberry 000000000040F19A Unknown Unknown Unknown
vaspberry 00000000004036E2 Unknown Unknown Unknown
libc-2.28.so 000014C969144493 __libc_start_main Unknown Unknown
vaspberry 00000000004035EE Unknown Unknown Unknown

Can you help me?

Dear Hyun-Jung Kim,
Many thanks for this awesome code and example. Could you kindly suggest me, how can we get spin-Berry curvature? Can we make a 1D and 3D plot option in the BZ?
2. The code automatically takes the number of valence bands (s) to Compute the Chern number., how can we select certain no. of bands?
I am also interested to compute the Circular dichroism (optical selectivity response to the circularly polarized light) and Wavefunction plot (at Gamma point only ), but not getting how to do this. Could you kindly tell us, how can we do this?

I am also excited to see your examples on Quantum Anomalous Hall effect feature. Please provide the same.
May I request your email address to share some of my calculation files?
Best wishes. Many thanks.
Nitya
[email protected]

when you chose kx and ky different from scf calculation, you will get :

forrtl: severe (25): record number outside range, unit 10, file /fs2/home/wangkq/vasp/scf.soc/WAVECAR
Image PC Routine Line Source
vaspberry 000000000045219F Unknown Unknown Unknown
vaspberry 000000000040C59B Unknown Unknown Unknown
vaspberry 00000000004043DD Unknown Unknown Unknown
libc-2.28.so 0000146F037C8CF3 __libc_start_main Unknown Unknown
vaspberry 00000000004042FE Unknown Unknown Unknown

Can the author send a compiled version? Our server library doesn't seem to compile smoothly

slurm output file like
*ni error - computed NPL= 11572 != input nplane= 11664
*ni error - computed NPL= 11664 != input nplane= 11756
*ni error - computed NPL= 11650 != input nplane= 11756
*ni error - computed NPL= 11554 != input nplane= 11664
*ni error - computed NPL= 11554 != input nplane= 11664
*ni error - computed NPL= 11650 != input nplane= 11756
*ni error - computed NPL= 11562 != input nplane= 11672
*nj error - computed NPL= 11650 != input nplane= 11756

and vaspberry output file like
Start at: 24/03/11 17:37:01
THIS IS ROOT: 0

VASPBERRY (Ver 1.0), by Hyun-Jung Kim. 2018. Aug. 23.

#This program calculates (1)berry curvature omega(k)
#for closed loop C on a small patches in k-space,
#and (2) degree of optical selectivity between
#two bands specified.

#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
#! Copyright 2015. Hyun-Jung Kim All rights reserved.!
#! ([email protected]) !
#! Hanyang Univ. 2015.Apr.05. !
#!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

#*Ref1: T. Fukui, Y. Hatsugai, and H. Suzuki,

J. J. Phys. Soc. Jap. 74, 1674 (2005),

'Chern Numbers in Discretized Brillouin Zone:

Efficient Method of Computing (Spin) Hall Conductances'

#*Ref2: R. Resta, J. Phys.: Condens. Matter. 12, R107 (2000)

'Menifestations of Berry's phase in molecules

and condensed matter'

#*Ref3: W. Yao, D. Xiao, and Q. Niu, PRB 77, 235406 (2008)

'Valley-dependent optoelectronics from inversion

symmetry breaking'

#*Ref4: http://www.andrew.cmu.edu/user/feenstra/wavetrans/

R. M. Feenstra and M. Widom

some routines has been adopted from WAVETRANS

#* routines for Wavefunction reading and G

matching

#*Syntax:

berry -f file -kx nx -ky ny -s 2 -ii ni -if nf

#* (or)berry -f file -kx nx -ky ny -s 2 -is n

#*For the detailed help: ./berry -h

File reading... : WAVECAR

TOTAL RECORD LENGTH = 94320

NELECT : 38

ISPIN : 1 (LSORBIT =.TRUE.)

ENCUT (eV) : 600.0000

NKPOINT : 144

K-GRID : 12 X 12

NBANDS : 48

LATTVEC A1 : 2.847611 0.000000 0.000000

LATTVEC A2 : -1.423806 2.466104 0.000000

LATTVEC A3 : 0.000000 0.000000 25.000000

RECIVEC B1 : 2.206476 1.273909 0.000000

RECIVEC B2 : 0.000000 2.547819 0.000000

RECIVEC B3 : 0.000000 0.000000 0.251327

dk^2 = |dk1xk2| = 0.039040

NPMAX : 12566

NB1MAX : 6

NB2MAX : 6

NB3MAX : 50

#IK= 141 NK= 1.00 P(detS)= -58.26333948+ -0.00016313i KLP= 17 18 30 29 17 WK= -0.3333 -0.0833 0.0000 WKC= -0.3750 -0.1250 0.0000 STRM= 0 S(detS)= -58.26333948+ 6.28302218i
#IK= 121 NK= 0.00 P(detS)= -61.93789108+ 0.00090936i KLP= 25 26 38 37 25 WK= 0.0000 -0.1667 0.0000 WKC= -0.0417 -0.2083 0.0000 STRM= 0 S(detS)= -61.93789108+ 0.00090936i
#IK= 137 NK=-0.00 P(detS)= -66.12938982+ 0.00529022i KLP= 21 22 34 33 21 WK= 0.3333 -0.0833 0.0000 WKC= 0.2917 -0.1250 0.0000 STRM= 0 S(detS)= -66.12938982+ 0.00529022i
#IK= 117 NK=-1.00 P(detS)= -58.98571593+ -0.01025133i KLP= 41 42 54 53 41 WK= -0.3333 -0.2500 0.0000 WKC= -0.3750 -0.2917 0.0000 STRM= 0 S(detS)= -58.98571593+ -6.29343664i
#IK= 129 NK=-0.00 P(detS)= -60.27921109+ 0.00974182i KLP= 29 30 42 41 29 WK= -0.3333 -0.1667 0.0000 WKC= -0.3750 -0.2083 0.0000 STRM= 0 S(detS)= -60.27921109+ 0.00974182i
#IK= 109 NK=-0.00 P(detS)= -66.40438247+ 0.00014020i KLP= 37 38 50 49 37 WK= 0.0000 -0.2500 0.0000 WKC= -0.0417 -0.2917 0.0000 STRM= 0 S(detS)= -66.40438247+ 0.00014020i
#IK= 125 NK=-1.00 P(detS)= -63.18862288+ -0.00026963i KLP= 33 34 46 45 33 WK= 0.3333 -0.1667 0.0000 WKC= 0.2917 -0.2083 0.0000 STRM= 0 S(detS)= -63.18862288+ -6.28345494i
#IK= 9 NK=-0.00 P(detS)= -58.60145071+ 0.00009190i KLP= 5 6 18 17 5 WK= -0.3333 0.0000 0.0000 WKC= -0.3750 -0.0417 0.0000 STRM= 0 S(detS)= -58.60145071+ 0.00009190i

...........

#IK= 20 NK= 0.00 P(detS)= -180.06075223+ -2.91531087i KLP= 20 19 7 6 20 WK= -0.4167 0.0833 0.0000 WKC= -0.4583 0.0417 0.0000 STRM= 1 S(detS)= -180.06075223+ -2.91531087i
#IK= 36 NK=-0.00 P(detS)= -60.52260591+ 0.00136868i KLP= 36 35 23 24 36 WK= -0.0833 0.1667 0.0000 WKC= -0.1250 0.1250 0.0000 STRM= 0 S(detS)= -60.52260591+ 0.00136868i
#IK= 16 NK=-0.00 P(detS)= -59.91682941+ -0.00000138i KLP= 16 15 3 4 16 WK= 0.2500 0.0833 0.0000 WKC= 0.2083 0.0417 0.0000 STRM= 0 S(detS)= -59.91682941+ -0.00000138i
Stop at: 24/03/11 17:38:03

Hi,

I'm trying to calculate the Berry curvature on a ferromagnetically magnetically doped surface (slab structure) with spin-orbit, but I have been getting this error !!! ne(K) /= ne(K') !!!
Any help would be appreciated.
Thanks,
Anh

Dear Hyun-Jung Kim,

Thanks for this wonderful code.
I need to calculate the Berry curvature and I set ./vaspberry -kx 11 -ky 11 -ii 1 -if 61.But i get the following error information.
##############################################################
At line 364 of file vaspberry_gfortran_serial.f (unit = 10, file = 'WAVECAR')
Fortran runtime error: Record number must be positive
#############################################################

Best wishes. Many thanks.

Thanks for the open source, and could the CD example be provided?

In order to calculate Berry curvature for different Fermi level values, should one vary the band range with -ii x -if y, or should one adjust the number of electrons with -ne?

Dear developer,

I want to ask you some questions about software compilation. When I use serial version command, it works well. However, the multicore version will occur some errors, like this :

mpif90 -DMPI_USE -mkl -fpp -assume byterecl -o vaspberry vaspberry.f
gfortran: error: byterecl: No such file or directory
gfortran: error: unrecognized command line option ‘-mkl’
gfortran: error: unrecognized command line option ‘-fpp’; did you mean ‘-cpp’?
gfortran: error: unrecognized command line option ‘-assume’; did you mean ‘-msse’?

I have installed Intel OneAPI compiler.
Could you please tell me how to address this problem ?

Best regards,
kq wang

First of all, thank you for the user-friendly code to calculate the Berry curvature and Chern number.

Sorry for my ignorance but I had some problems with the contour.py file. First, I had to include a line for importing 'griddata' from 'scipy.interpolate' which was giving an error for me. However, I still have an error related to griddata, which I was not able to resolve:

File "/Users/simon/opt/anaconda3/envs/Boltzmann/lib/python3.8/site-packages/scipy/interpolate/ndgriddata.py", line 226, in griddata
raise ValueError("Unknown interpolation method %r for "
ValueError: Unknown interpolation method array([....]) for 1 dimensional data

I think it is problem with the form of the array in BERRYCURV.dat but I was not able to resolve this issue? I would appreciate any help.

Kind regards,
Simon