Z2Pack

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52 discussions

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

2 1

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

2 1

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

2 1

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?

2 1

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

2 1

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

1 0

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

2 1

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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