[Wien] write_inwf syntaxerror
Gavin Abo
gsabo at crimson.ua.edu
Thu Jul 23 02:54:13 CEST 2020
The write_inwf_lapw script was buggy in versions, such as WIEN2k 17.1
[1], that came before WIEN2k 19.1 as shown on the WIEN2k updates page
[2] by:
*VERSION_19.1: 17.6.2019*
*write_inwf_lapw**:* update for spinpolarization
It is recommended to use WIEN2k 19.2. You may also want to apply the
modules_rc.patch for WIEN2k 19.2 that should be available at [3] if you
need more than 1000 bands with wien2wannier.
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[3] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2
On 7/22/2020 7:34 AM, Aaron Jung wrote:
> Dear developer and users,
>
>
> Hello,
> I am performing the DFT calculation using wien2k v17.1.
>
> For Wannierized calculation,
> I have a problem.
>
> When run write_inwf_lapw, there is an error message like below,
>
> write_inwf_lapw
>
> File "/home/Programs/wien2k/wien2k_v17.1/intel-18/write_inwf_lapw",
> line 58
>
> return np.array([float (s) for s in l[12:22], l[25:35], l[38:48]])
>
> ^
>
> SyntaxError: invalid syntax
>
> How can I solve the problem?
> Please give a comment.
>
> Thanks,
> Myung-Chul.
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