[Pw_forum] wave function coefficients

Pourya Ayria pourya at flex.phys.tohoku.ac.jp
Thu Mar 27 03:24:01 CET 2014

Dear Ashkan


As far as I have learned,

1) you need to set: wf_collect=.true. (please check pw.x
instruction).Hence your wave function coefficients will be collected in
binary for each k points.
If you want to read these coefficients from binary there are several ways:

2) Please check the example of quantum espresso: /PP/examples/
QExml_example. you need to compile qexml.x. plus, you can also use iotk.

3) There is another way to read plane wave coefficients. You can install
CASINO package then when you run this package plus Quantum espresso you
can find a file that all wave coefficients for each K points and their
electron energies save there very nicely.

I hope my explanation is helpful .

Best Regard,

Pourya Ayria

PhD student,
Tohoku University, Japan

> to whom it may concern
> hi
> i have to obtain the wave function coefficients.
> what should i do ?
> thanks so much for your attention.
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