- Z2Pack - lists.phys.ethz.ch

Error installing Z2Pack 2.1.1
by Rajdeep Banerjee 16 Apr '18

16 Apr '18

Hi, I am trying to install Z2Pack 2.1.1 (from source file). I am getting the following error: Downloading/unpacking fsc.export (from z2pack==2.1.1) Downloading fsc.export-1.1.0.tar.gz Running setup.py (path:/tmp/pip_build_rajdeep/fsc.export/setup.py) egg_info for package fsc.export error in fsc.export setup command: Invalid environment marker: python_version < "3" Complete output from command python setup.py egg_info: error in fsc.export setup command: Invalid environment marker: python_version < "3" ---------------------------------------- Cleaning up... Command python setup.py egg_info failed with error code 1 in /tmp/pip_build_rajdeep/fsc.export Storing debug log for failure in /tmp/tmp3bth1l3g I thought it is due to python version but I have python 3.5 as shown below: [rajdeep@anna: Z2Pack-master-2.1.x]:python Python 3.5.3 (default, Apr 22 2017, 00:00:00) [GCC 4.8.4] on linux Type "help", "copyright", "credits" or "license" for more information. >>> Please help. Thanks in advance! best regards, -- Rajdeep Banerjee PhD student JNCASR, Bangalore India

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Mirror Chern number for SnTe
by raagya＠jncasr.ac.in 02 Apr '18

02 Apr '18

Respected Sir/Maam, I am a student of JNCASR, Bangalore, India and working on SnTe system. Can you help me in calculating the mirror chern number for SnTe system using Z2 pack software and Quantum espresso. I have calculated the Z2 topological index for SnTe but and in order to study the system I need to focus on mirror chern number as you have shown in the following paper. [ https://journals.aps.org/prb/pdf/10.1103/PhysRevB.95.075146 | https://journals.aps.org/prb/pdf/10.1103/PhysRevB.95.075146 ] (Page 10 of this paper SnTe mirror chern number has been calculated). Can you please help me with the steps in order to calculate the mirror chern number for SnTe system? Thanking you, With warm regards, Raagya Arora JNCASR, Bangalore India

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question about z2pack
by Qian Yuting 27 Feb '18

27 Feb '18

Hello Dominik, Recently I try to learn z2pack. I used it to calculate the Z2 invariants of Bi and Bi2Se3 and found it's really a very good tool! Then I want to apply it to calculate the chirality of wey points using vasp. But after I use it , it encountered a problem: “File "/home/qian/.local/lib/python3.6/site-packages/z2pack/fp/kpoint.py", line 189, in _check_equal_spacing raise ValueError('The k-points must be equally spaced for {} runs.'.format(run_type)) ValueError: The k-points must be equally spaced for VASP runs.” How can I solve this problem ? Does that mean z2pack can 't calculate the chirality using vasp? Looking forward to your reply ! Thank you in advance. Best regards, Yuting Qian ---------- Yuting Qian EPFL at Swizerland, & Institute of Physics, Chinese Academy of Science,Beijing,China yuting.qian(a)epfl.ch

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Please help me to clarify the mentioned points
by Majeed Ur Rehman 28 Dec '17

28 Dec '17

Respected Sir/Madam I am Mr.Majeed Ur Rehman from Pakistan. I am Master student with very less background in VASP. Currently, i am learning vasp tools. These days i am interested to learn how one can calculate a Berry curvature and Z2 topological index using vasp, wannier90. Let me mention that wannier90 and Z2 pack are already interfaced with the VASP on our cluster. But the problem is to how can I use it to calculate Berry curvature and Z2 topological index. For this, I need some guideline from an expert like you, because no expert is available here with me to guide. Your help would be highly appreciated. I know you would be too much busy sir but your help would be like an oxygen for me to survive at this initial and difficult stage of my learning. Thank You and looking forward for your nice response. Best Regards Majeed-Ur-Rehman

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Z2 invariant for 2D material (or a semi-infinite slab)
by koushik pal 24 Nov '17

24 Nov '17

Hello All, I was wondering if it's possible to calculate Z2 invariant for a 2D material (or a semi-infinite slab) using the Z2Pack code. Let's say I have a slab model with (001) surface orientation (i.e. vacuum is along the z-direction of the slab). To determine the topological invariant of this (001) slab, shall I calculate the Z_2 invariant for kz=0 and kz=0.5 planes, and take their difference modulo 2? The problem here is the following. As this is a slab, kz=0.5 plane does not have any physical meaning. So I don't know if Z2 invariant on kz=0.5 plane has some significance. Please correct me if I am missing something here, and suggest me ways to calculate Z2 invariant for such a slab. Thanks in advance. Best regards, Koushik Graduate student JNCASR Bangalore, India

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wannier90.mmn path problem
by Abdul Jalil 15 Nov '17

15 Nov '17

Dear users I have installed Z2Pack and trying to run example of Bi_vasp.How can i link vasp with z2pack? Although vasp cannot support higher version of wannier while z2pack is compitable with higer version .please suggest solution Regards. +----------------------------------------------------------------------+ |=================== | |SURFACE CALCULATION | |=================== | |starting at 2017-11-14 13:38:16,605 | |running Z2Pack version 2.1.0 | | | |gap_tol: 0.3 | |init_result: None | |iterator: range(8, 27, 2) | |load: True | |load_quiet: True | |min_neighbour_dist: 0.01 | |move_tol: 0.3 | |num_lines: 11 | |pos_tol: 0.01 | |save_file: ./results/res_0.p | |serializer: auto | |surface: <function <lambda> at 0x2b17277528c8> | |system: <z2pack.fp._first_prin<...>ject at 0x2b171e1d85c0>| +----------------------------------------------------------------------+ INFO: Adding lines required by 'num_lines'. INFO: Adding line at t = 0.0 INFO: Calculating line for N = 8 Traceback (most recent call last): File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/fp/_read_mmn.py", line 16, in get_m FileNotFoundError: [Errno 2] No such file or directory: '/public/home/abdul/Z2PACK/Z2Pack-master-2.1.x/examples/fp/Bi_vasp/build/wannier90.mmn' The above exception was the direct cause of the following exception: Traceback (most recent call last): File "run.py", line 34, in <module> load=True File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/surface/_run.py", line 149, in run_surface File "/public/home/wudx/anaconda3/lib/python3.6/contextlib.py", line 52, in inner return func(*args, **kwds) File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/surface/_run.py", line 277, in _run_surface_impl File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/surface/_run.py", line 221, in add_line File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/surface/_run.py", line 194, in get_line File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/line/_run.py", line 202, in _run_line_impl File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/fp/_first_principles.py", line 138, in get_mmn File "/public/home/wudx/anaconda3/lib/python3.6/site-packages/z2pack-2.1.0-py3.6.egg/z2pack/fp/_read_mmn.py", line 56, in get_m FileNotFoundError: [Errno 2] No such file or directory: '/public/home/abdul/Z2PACK/Z2Pack-master-2.1.x/examples/fp/Bi_vasp/build/wannier90.mmn'. Check that the path of the .mmn file is correct (mmn_path input variable). If that is the case, an error occured during the call to the first-principles code and Wannier90. Check the corresponding log/error files. [xjwu@mse01 Bi_vasp]$ ls input plots results run.py [xjwu@mse01 Bi_vasp]$ python run.py Traceback (most recent call last): File "run.py", line 10, in <module> import z2pack ImportError: No module named z2pack [xjwu@mse01 fp]$ ls test_abinit.py test_espresso_new.py test_espresso.py test_fp_kpoint.py test_vasp.py [xjwu@mse01 fp]$ python test_vasp.py Traceback (most recent call last): File "test_vasp.py", line 8, in <module> import pytest ImportError: No module named pytest -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology

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Installation problem
by Abdul Jalil 06 Nov '17

06 Nov '17

Dear users I want to install z2pack code ,following error occurred at the end of installation. no previously-included directories found matching 'doc' Downloading/unpacking fsc.export (from z2pack) Downloading fsc.export-1.1.0.tar.gz Running setup.py (path:/tmp/pip_build_aamiraslam/fsc.export/setup.py) egg_info for package fsc.export error in fsc.export setup command: Invalid environment marker: python_version < "3" Complete output from command python setup.py egg_info: error in fsc.export setup command: Invalid environment marker: python_version < "3" ---------------------------------------- Cleaning up... Command python setup.py egg_info failed with error code 1 in /tmp/pip_build_aamiraslam/fsc.export Storing debug log for failure in /home/aamiraslam/.pip/pip.log -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology

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about the real-space matrices for C2y in the example of kdotp-symmetry
by xiangru kong 19 Oct '17

19 Oct '17

Dear Dominik, What is the basis for the the real-space matrices for C2y in the example of kdotp-symmetry? In my opinion, the real-space matrices for C2y should be reasonable for diag{-1,1,-1}. Thanks Xiangru Kong

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about installing the Z2Pack
by Vijaya A R 11 Oct '17

11 Oct '17

Hello, As illustrated in the Document I tried installing from source after downloading, I am not able run it directly ''condmat2@condmat2:~/Downloads/z2pack-2.1.0$ python -m pip install --user /home/condmat2/Downloads/z2pack-2.1.0 The program 'python' can be found in the following packages: * python-minimal * python3'' or if I try to install as module to python it showing an error as, Python 3.5.2 (default, Sep 14 2017, 22:51:06) [GCC 5.4.0 20160609] on linux Type "help", "copyright", "credits" or "license" for more information. >>> import z2pack Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/home/condmat2/Downloads/z2pack-2.1.0/z2pack/__init__.py", line 12, in <module> from . import line File "/home/condmat2/Downloads/z2pack-2.1.0/z2pack/line/__init__.py", line 9, in <module> from ._data import WccLineData, EigenstateLineData File "/home/condmat2/Downloads/z2pack-2.1.0/z2pack/line/_data.py", line 8, in <module> from fsc.export import export ImportError: No module named 'fsc' >>> module fsc File "<stdin>", line 1 module fsc Please help me, Thank you Vijaya A R PhD student NITK

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Calculation about Chern number
by wlliu 03 Oct '17

03 Oct '17

Dear Sir, My name is Wenliang Liu. I come from Xiangtan University, Xiangtan，Hunan Provience, China. I'm writing to enquire about how I set these two parameters( isym and sym_eig) in the file seedname.pw2z2.in. Thanks a lot and forward to hearing from you soon. Best Regards, Wenliang Liu

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z2pack problem related to overlap matrices
by 潘祈叡 18 Aug '17

18 Aug '17

Hi, Thank you for sharing the z2pack! I'm writing this because I have encountered a problem when I would like to reproduce the Be examples. I have prepared the wannier90 input files in the directory named input and INCAR, CHGCAR, POSCAR. When I use ./ex_Bi.py, there is error message as attached in the Bi_err file. (ex_Bi.py is from the example page of z2pack website) The attached file contains the wannier90 input and all the vasp input. Could you help me fix the problem?

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calculation for the mirror chern number
by Myung-Chul Jung 15 Jul '17

15 Jul '17

Dear developers, Hello. I'm studying for a topological crystalline insulating system.So, I want to calculate the mirror chern number or a Berry phase spectrum (such as PRB 93, 205104 (2016)).But I am not sure that how can I get the values.Can you give some comment? Thank you in advance. Myung-Chul

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Z2Pack 2.1.0 released
by Dominik Gresch 22 Jun '17

22 Jun '17

Dear Z2Pack community, Z2Pack version 2.1.0 has just been released and is now available on PyPI <https://pypi.python.org/pypi?:action=display&name=z2pack&version=2.1.0>. The main feature added in this release is the ability to compute curved surfaces such as spheres with Quantum Espresso 6 and Wannier90 2.1. The details of how to use this feature are described in the Tutorial <http://z2pack.ethz.ch/doc/2.1/tutorial/system.html#first-principles-calcula…>. I am planning to add some examples to the webpage soon. Best regards, Dominik

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Studying Dirac nodal line with z2pack
by Stephanie Mack 18 May '17

18 May '17

Hello, I'm a graduate student in Jeff Neaton's group at Berkeley and am currently using Z2pack to study a few of my systems. It's been going well so far, but I had a few questions if you would be able to provide some guidance. One of my systems is a Dirac nodal line and I wanted to compute the Berry phase using a ring around the nodal line to show it's nontrivial. I can see how to do it for the case of a single Dirac point with the Sphere in the shape module, but is that the only shape currently implemented? Is there a "ring" to use as the shape for line.run()? The nodal line is in the kz=0 plane, so one thing I've tried so far is finding the point on the nodal line with a minimal kx value and then calculating one string around the sphere still using the surface module. However, I'm not sure how to specify I want the line to be at constant x and just traverse around the sphere in the y-z directions. Another idea I was trying was to add a "class" to the shapes.py module for a ring, just based on the sphere one that's already there, the only difference being that I don't update the x value. (I realize this is very system specific and not a general solution). It's not clear to me how line.py actually iterates around this ring to calculate the wannier charge centres (and thereby get the Chern number). Do either of these seem plausible? I could also send my inputs and/or errors if you want. Although if there's already something implemented I've missed please let me know... Lastly, one quick question, would you mind clarifying if the coordinates for the centre of a sphere should be given in cartesian or direct coordinates? Thank you in advance for any feedback! Best, Stephanie

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Z2 Installation problem
by Abdul Jalil 16 May '17

16 May '17

Dear Sir I am using virtual environment Ubuntu for the installation of Z2 package. please see the error and advice solution. _setup_py config = setup_module.configuration(*args) File "scipy/setup.py", line 15, in configuration config.add_subpackage('linalg') File "/home/aamiraslam/.local/lib/python3.4/site-packages/numpy/distutils/misc_util.py", line 1001, in add_subpackage caller_level = 2) File "/home/aamiraslam/.local/lib/python3.4/site-packages/numpy/distutils/misc_util.py", line 970, in get_subpackage caller_level = caller_level + 1) File "/home/aamiraslam/.local/lib/python3.4/site-packages/numpy/distutils/misc_util.py", line 907, in _get_configuration_from_setup_py config = setup_module.configuration(*args) File "scipy/linalg/setup.py", line 20, in configuration raise NotFoundError('no lapack/blas resources found') numpy.distutils.system_info.NotFoundError: no lapack/blas resources found non-existing path in 'scipy/integrate': 'quadpack.h' ---------------------------------------- Cleaning up... Command /usr/bin/python3 -c "import setuptools, tokenize;__file__='/tmp/pip_build_aamiraslam/scipy/setup.py';exec(compile(getattr(tokenize, 'open', open)(__file__).read().replace('\r\n', '\n'), __file__, 'exec'))" install --record /tmp/pip-r0mrheai-record/install-record.txt --single-version-externally-managed --compile --user failed with error code 1 in /tmp/pip_build_aamiraslam/scipy Storing debug log for failure in /home/aamiraslam/.pip/pip.log -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology

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General setup for Vasp
by 朱家铎 07 Apr '17

07 Apr '17

Dear sir, I would like to calculate z2 invariants of a 2D system under VASP. There are a few issues, which confused me. 1. I tried the example of Bi for vasp. But SOC needs more bands than the posted INCAR which contains only 15 bands. So, the results never comes out. And I am also confused the exclude bands in the wannier90.win, because the fermi level can be pined by the Dirac cones usually. In this case, I would like to know if it is correct to exclude the higher energy band of the Dirac cone? 2. The KPOINTS setup is always 1 1 7 (I followed examples of Bi) , Is there suggestions for the correct k-mesh setting? ps: I tried ‘z2pack.fp.kpoint.vasp(5)’ , the message shows the kpt can not be int. 3. Is there a more general example for 2D system, for example Graphene. Thank you for the kind help! Jiaduo Zhu

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Wilson loop?
by Young-Joon Song 24 Mar '17

24 Mar '17

Dear developers, Hello. I have learned about z2pack to calculate Z2 invariants and Chern number. Unfortunately, I mainly use Wien2k code. Is there any plan to implement fp-wien2k on z2pack? Anyway, I make a system using tbmodels with 'wannier90_hr.dat' file. ( This file is from wien2wannier and Wannier90) model = tbmodels.Model.from_hr_file('wannier90_hr.dat') system = z2pack.tb.System(model, bands=6) Is it possible to calculate Wilson loop in this method? If so, can I use kpoints I made? This is because I want to calculate Wilson loop and mirror Chern numbers using kpoints along a line on a mirror plane of BZ. Any comments will be very helpful for me. Thanks in advance.

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Calculate Chern number with an odd number occupied bands in a system
by xiangru kong 07 Mar '17

07 Mar '17

Dear Dominik, Could Z2pack directly calculate the Chern number with first principle codes? I have considered a system with odd number occupied bands (with SOC considered), I set the related parameters the similiar way as the Z2 calculation. surface=lambda s, t: [ s, t, 0] > z2pack.invariant.chern(result_0) and num_wann=num_bands= the number of occupied bands (odd) The error happens in wannier90.wout > > Error: For spinor WF num_wann ust be even Maybe the intrinsic physic in the Chern number I have not known. Thanks Xiangru

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About the mirror chern number
by YU, Hulei 06 Mar '17

06 Mar '17

Dear professor, I am a beginner of Z2Pack. The software could calculate the chern number for TIs conveniently. I would like to know that whether Z2Pack could be used or revised to calculate the Mirror chern number (for *topological crystalline insulator*s). Thanks. Regards Hulei YU Mechanics and Materials Department of Mechanical Engineering #29, COB LG-111, The University of Hong Kong, Pokfulam Road, Hong Kong Email: yuhulei(a)hku.hk or killayhl(a)163.com

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import z2pack error
by Wei Li 03 Mar '17

03 Mar '17

Dear Z2pack team, I have complied Wannier90 1.2 on top of VASP, and then I downloaded and installed z2pack like below: (py35) [verali@farber input]$ python Python 3.5.2 |Anaconda 4.2.0 (64-bit)| (default, Jul 2 2016, 17:53:06) [GCC 4.4.7 20120313 (Red Hat 4.4.7-1)] on linux Type "help", "copyright", "credits" or "license" for more information. >>> import z2pack >>> z2pack.__version__ '2.0.3' >>> I think this means I have successfully installed z2pack, right? But when I run run.py script, it had the error: File "run.py", line 14, in <module> Traceback (most recent call last): File "run.py", line 14, in <module> import z2pack ImportError: No module named z2pack Traceback (most recent call last): File "run.py", line 14, in <module> Below is my job file: vpkg_require intel/2015.3.187 vpkg_require openmpi/1.8.5 #$ -pe mpi 40 #$ -l m_mem_free=3G #$ -l h_cpu=09:00:00 ##$ -l exclusive=1 MY_EXE="/home/work/mtg/users/bin/vasp_ncl" MY_EXE_ARGS=() # # Uncomment to enable lots of additional information as OpenMPI executes # your job: # #SHOW_MPI_DEBUGGING=YES ## ## You should NOT need to change anything after this comment. ## OPENMPI_FLAGS="--display-map --mca btl ^openib --mca oob_tcp_if_exclude lo,ib0 --mca btl_tcp_if_exclude lo,ib0" if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then OPENMPI_FLAGS="${OPENMPI_FLAGS} --bind-to core" fi if [ "${WANT_NPROC:-0}" -gt 0 ]; then OPENMPI_FLAGS="${OPENMPI_FLAGS} --np ${WANT_NPROC} --map-by node" fi if [ "${SHOW_MPI_DEBUGGING:-NO}" = "YES" ]; then OPENMPI_FLAGS="${OPENMPI_FLAGS} --debug-devel --debug-daemons --display-devel-map --display-devel-allocation --mca mca_verbose 1 --mca coll_base_verbose 1 --mca ras_base_verbose 1 --mca ras_gridengine_debug 1 --mca ras_gridengine_verbose 1 --mca btl_base_verbose 1 --mca mtl_base_verbose 1 --mca plm_base_verbose 1 --mca pls_rsh_debug 1" if [ "${WANT_CPU_AFFINITY:-NO}" = "YES" ]; then OPENMPI_FLAGS="${OPENMPI_FLAGS} --report-bindings" fi fi echo "GridEngine parameters:" echo " mpirun = "`which mpirun` echo " nhosts = $NHOSTS” echo " nproc = $NSLOTS" echo " executable = $MY_EXE" echo " MPI flags = $OPENMPI_FLAGS" echo "-- begin OPENMPI run -- on " mpirun ${OPENMPI_FLAGS} python run.py echo "-- end OPENMPI run -- on “ Pls help to advise how can I solve this problem. Thanks in advance. Wei Li Ph.D student University of Delaware

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About calculations
by Sukhwinder Singh 09 Feb '17

09 Feb '17

Good morning I am Sukhwinder Singh pursuing research at panjab university Chandigarh. I works on dft calculation by using Quantum espresso.I want to calculate topological behavior . I want to know how it's check.

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materials with very small band gap
by xiangru kong 07 Feb '17

07 Feb '17

Hi, Dominik, How to set the parameters properly to calculate the topological invariant of a system with a small band gap? The band gap is very tiny which is similar to the Silicene (a 2D QSH insulators with tiny band gap). Now I have set the parameters (to increase the num_lines) below: result_0 = z2pack.surface.run( > > system=system, > > surface=lambda s, t: [ s / 2, t, 0], > > num_lines = 201, > > move_tol = 0.3, > > min_neighbour_dist=0.0005, > > save_file = './results/res_0.p', > > load=True > > ) > > > It seems that the gap checked is always unsuccessful. > +----------------------------------------------------------------------+ | ================== | | CONVERGENCE REPORT | | ================== | | | | Line Convergence | | ================ | | | | PosCheck | | -------- | | PASSED: 337 of 337 | | | | Surface Convergence | | =================== | | | | GapCheck | | -------- | | PASSED: 336 of 336 | | | | MoveCheck | | --------- | | PASSED: 335 of 336 | | FAILED: 1 of 336 Thanks, Xiangru Kong

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help with z2pack installtion
by 张顺洪(Shunhong Zhang) 16 Jan '17

16 Jan '17

Dear z2pack developers, I am writing to seek possible help with the installation of z2pack, I installed it via pip but when I tried importing it in python3, it returns Python 3.5.2 (default, Nov 17 2016, 17:05:23) [GCC 5.4.0 20160609] on linux Type "help", "copyright", "credits" or "license" for more information. >>> import z2pack Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/usr/local/lib/python3.5/dist-packages/z2pack/__init__.py", line 16, in <module> from . import line File "/usr/local/lib/python3.5/dist-packages/z2pack/line/__init__.py", line 13, in <module> from ._data import WccLineData, EigenstateLineData File "/usr/local/lib/python3.5/dist-packages/z2pack/line/_data.py", line 12, in <module> from fsc.export import export ImportError: No module named 'fsc' could you help me identify what is wrong with my installation? thank you very much in advance! Best regards Shunhong -- ------------------------------------------------ Shunhong Zhang Ph.D. (Advanced Materials and Mechanics) Postdoctoral Research Associate Institute for Advanced Study,Tsinghua University -------------------------------------------------

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Troubles calculating Z2 (graphene)
by Jimena Olmos Asar 06 Dec '16

06 Dec '16

Good morning, I am trying to learn how to run the Z2Pack, since it would be really useful for my research project. After some trials, I could get the expected results for two examples you offer: Bi and Bi2Se3. Now I would like to test some known system, like graphene, to check if what I'm doing is correct. Well, it may not be the case, since I can't get Z2=1. Would you, please, give me a hint? I attach the "run.py" file, scf and wannier90 inputs. I also add the pseudopotential (it was generated using the code by Andrea del Corso, within the QE package). Thanks in advance, Jimena Olmos Asar

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KPOINTS file using VASP for Z2pack.fp.system
by Wei Li 02 Nov '16

02 Nov '16

Dear z2pack team, I am a Ph.D student in University of Delaware, and I am studying to do z2 invariants calculation using z2pack. When I creat z2pack.fp.system, I feel confused about the input files. The tutorial shows that the KPOINTS file used in the NSCF run should not be in input files, but when I read run.py, there shows the kpt_path=“KPOINTS” . Do I need to include the KPOINTS file? Can you can me to check if I created the z2pack.fp.system properly as following: z2pack.fp.System file: CONTCAR INCAR KPOINTS PCDAT REPORT WAVECAR DOSCAR input kpts.py POSCAR run.py XDATCAR EIGENVAL jobpython OSZICAR POTCAR vasprun.xml z2pack.fp.kpts.vasp IBZKPT jobz2pack OUTCAR PROCAR wannier90.win input file: CHGCAR DOSCAR INCAR POSCAR POTCAR run.py wannier90.win KPOINTS file: z2pack.fp.kpts.vasp Is that ok? Regards Wei Li

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