Hello Vasp admins and users,
I wanted to know if there is a way to write WAVECAR file in ASCII text format, or to convert the binary WAVECAR file into ASCII text format. I am doing this because I want to access individual wavefunctions.
Thanks!
Extracting wave functions
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nvmedhekar
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Extracting wave functions
Last edited by nvmedhekar on Tue Aug 25, 2009 3:42 pm, edited 1 time in total.
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admin
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Extracting wave functions
WAVECAR contains the coefficients of the PW-part of the wavefunctions of the cell, writing them in an ASCII file will not be very
helpful, because you need exactly the same basis functions generated again for the coefficients to make any sense.
helpful, because you need exactly the same basis functions generated again for the coefficients to make any sense.
Last edited by admin on Mon Oct 12, 2009 2:43 pm, edited 1 time in total.
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rudra-b
Extracting wave functions
just to add a comment, WAVECAR is ascii(or any formatted form, for say) will be very large to use.
Last edited by rudra-b on Wed Oct 21, 2009 12:06 pm, edited 1 time in total.
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Modey3
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Extracting wave functions
Is there any program that can write the eigenvectors given the input from the WAVECAR?
modey3
modey3
Last edited by Modey3 on Fri Oct 30, 2009 6:59 pm, edited 1 time in total.