[Pw_forum] running paw on 4.0.1

[Lorenzo Paulatto]

On Ven, Ottobre 17, 2008 21:20, Jesús Cruz wrote:
>  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:

Dear Jesús,
I have dozens of them, but cannot access them befor monday. I'll send them
one if still needed.

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

I'm not really sure that it is good, I've only a couple simple tests on it.

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

It should be ok.

>       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.

Very strange, dion are a fundamental part of the psudopotential; I'm 100%
sure that they are written to and read from the UPF file: nothing would
work otherwise.

This is a showstopper: I cannot go any deeper with you question until I've
found out what's happening here.

I will try to run your exact scenario, but I suspect the problem is
somehow platform-dependent. Have you tried upgrading to 4.0.2? It should
not be relevant, but it may help.

Can you please provide more information on your system? e.g. compiler
version, architecture. If you can gzip the UPF file and send it to me
(privately) I will have a look at it.

regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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