Dear,
Thank you for these informations.
I will test the elf calculations and will give the results.
S. Petit
Le 08/07/2014 10:40, t...@theochem.tuwien.ac.at a écrit :
Hi,
In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a
Hi,
In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a few other quantities that can be selected for plotting
after a converged SCF calculation.
For instance, for IGRAD=38, vxu and vxd contain tau_KS-tau_W (to be
used ONLY
Dear,
I would like to know if it is possible to extract ELF values from a
wien2k calculations.
In fact, I would like to use the program named critic2 in order to
identify the critical
points of this function after a wien2k calculation.
If the direct calculation is not possible, do you know
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