A problem in 'pydos'

[homleeguo]

Dear Qijing,

An error occurred to me while executing 'pydos', and I found it's because there were too many bands (2800), then no blank space left between ":" and "2800", as shown below

of k-points: 1 # of bands:2800 # of ions: 576

And using large number of k-points and ions will cause this failure as well, do you have any improvement to avoid modifying 'PROCAR' manually? Thanks a lot.

Best Wishes,
homleeguo

[QijingZheng]

Hi HomLee 1. The program DOES consider the spin-polarized case, as can be seen in the figure below $ pydos -z 1.9736 -x -3 3 -p '1 3' Where in the above figure, rutile TiO2 was used as examples system. 2. As to the bug when #bands is too large, thanks for pointing out. I have fixed it, hopefully it will work regardless of the #bands. # I substituted all the non-digit characters to blank spaces and then do splitting. # nkpts, nbands, nions = [int(xx) for xx in re.sub('[^0-9]', ' ', FileContents[1]).split()] Please refer to the latest code. Best Qijing ​

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On Tue, Jun 20, 2017 at 5:03 PM, homleeguo ***@***.***> wrote: Dear Qijing, An error occurred to me while executing 'pydos', and I found it's because there were too many bands (2800), then no blank space left between ":" and "2800", as shown below of k-points: 1 # of bands:2800 # of ions: 576 And using large number of k-points and ions will cause this failure as well, do you have any improvement to avoid modifying 'PROCAR' manually? Thanks a lot. Best Wishes, homleeguo — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#1>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AIINPqSwEZdlWkVDfJbU4Xbc81tdJudBks5sF4rygaJpZM4N_SYi> .

[homleeguo]

Thanks for your update, it works!

Best
Homlee