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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