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!
WAVECAR in ASCII
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nvmedhekar
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WAVECAR in ASCII
Last edited by nvmedhekar on Mon Aug 24, 2009 7:26 pm, edited 1 time in total.
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pkroll
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WAVECAR in ASCII
go into the code where it is actually written to file. put in some line to produce a formatted output with whatever precision you might want.
CAVEAT: this file can easily become HUGE. The choice of binary had a reason ...
CAVEAT: this file can easily become HUGE. The choice of binary had a reason ...
Last edited by pkroll on Tue Sep 08, 2009 12:21 pm, edited 1 time in total.
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admin
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WAVECAR in ASCII
please note that WAVECAR only contains the PW coefficents of the wavefunction. Unless you are absolutely sure that the corresponding basis functions are generated appropriately, the information written on WAVECAR is useless
Last edited by admin on Mon Oct 12, 2009 10:39 am, edited 1 time in total.