[Pw_forum] running paw on 4.0.1

[Jesús Cruz]

Hello
    I'm trying to use Quantum Espresso to perform a PAW calculation. Does
any one have some examples I can run to make sure my installation is working
right? I'm using version 4.0.1 and this is what I have done so far:

     I was trying to make a Bulk Copper Calculation to determine the lattice
constant.

     1) I generated the Cu paw potential using the input file in
/atomic_doc/paw_library/input

     2) Run pwscf.x with this pseudopotential, 1 atom per u.c. ibrav = 2
ecutwfc = 25 ecutrho=4*ecutwfc

     3) pwscf.x exited with a segmentation fault while reading the
potential, the problem, the two scalars nqlc and nwfc, the vector lll, and
the matrix dion were not writen into the UPF file when generated. So I
modified pwscf to fill these values while reading the potential.

      4) vary the lattice constant and plot energy vs lattice constant.
problem: by varying the lattice constant I don't get a smotth surface like
in the case of ultrasoft pseudopotential in the same lattice constant range.

      5) Increase the ecutwfc, to 30, 50, 75 and 90. Same noise plots were
obtained.

     What would you recomend to do next? or what do you think might be the
problme? What is the current state of PAW in version 4.0.1? does anyone have
a Cu paw UPF which is not incomplete?

Best Regards
Jesus Cruz
ILP Georgetown University
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