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How can I get the Bloch wavefunction?
Posted: Tue May 22, 2007 12:55 am
by hehui
I just need the Bloch wavefunction based on vasp calculations for future use. How can I output the wavefunction? How can I read the WAVECAR? It can not be read.
Any help is appreciated
How can I get the Bloch wavefunction?
Posted: Wed May 23, 2007 1:08 pm
by admin
WAVECAR gives the wavefunction COEFFICENTS which should only be used if one continues with a perfectly compatible set of basis functions. Therefore one has to be very careful to use it in different calculations.
Please check subroutine OUTWAV (fileio.F) of the vasp release you use to check the information written onto WAVECAR.
How can I get the Bloch wavefunction?
Posted: Thu Apr 23, 2009 4:13 pm
by panda
hehui, Hi! Wondering if you have had any success with this, I am also interested in obtaining the Fourier coefficients and the components of the G vector from WAVECAR and have reviewed the OUTWAV subroutine but was wondering if you have done this already if you could supply a sample code as I am not as familiar with FORTRAN as I am with higher-level languages (C#. ruby). Thanks!