wannier90.mmn path problem

Dominik Gresch greschd at phys.ethz.ch
Wed Nov 15 20:24:05 CET 2017


Dear Abdul,

The error you are seeing means that there was an error when calling VASP 
+ Wannier90, and therefore the 'wannier90.mmn' file was not created. 
Usually you can get a good idea of what the actual error was by looking 
at the log files in the 'build' folder.

Also, you should make sure to install VASP with the modified Wannier90 
1.2 version as described here: 
http://z2pack.ethz.ch/doc/2.1/tutorial/installation.html#setting-up-first-principles-codes

While Z2Pack is compatible with Wannier90 2.x, you CAN still use 
Wannier90 1.2 (the modified version) with Z2Pack. In fact, since VASP 
doesn't support Wannier90 2.x, the VASP examples are meant to be run 
with exactly that version.

The other two errors you pasted are pretty simple, but probably not 
really relevant to solving your problem: The first one means that you're 
not using the Python version where you installed Z2Pack. The second one 
is to be expected -- you need to install z2pack with the extra 
"development" requirements to run the automated tests (pip install 
z2pack[dev]). But getting these tests to run should be equivalent to 
getting the example to run, so there's no point in doing that.

Best regards,
Dominik

Am 14.11.2017 um 07:50 schrieb Abdul Jalil:
> 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 at mse01 Bi_vasp]$ ls*
> *input  plots  results run.py*
> *[xjwu at 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 at mse01 fp]$ ls
> test_abinit.py  test_espresso_new.py test_espresso.py  
> test_fp_kpoint.py  test_vasp.py
> [xjwu at 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 <http://www.ustc.edu.cn>
>
>

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