[Pw_forum] error becsum PAW calculation

[Paolo Giannozzi]

It works for me. It might be something that happens only in some special
cases. Please provide input and output of both the scf and the nscf
calculations.

Paolo

On Fri, Apr 8, 2016 at 5:58 PM, Federico Iori <federico.iori at u-psud.fr>
wrote:

> Hi all.
>
> I am doing a calculation on GaAs with PAW pseudo:
>
> Ga.pbe-dn-kjpaw_psl.0.2.UPF
> As.pbe-n-kjpaw_psl.0.2.UPF
>
> and when doing a NSCF run and therefore when QE is supposed to read the
> .save repository I got this error:
>
> Error in routine read_rho_general (1):
> Reading PAW becsum
>
> I tried with QE 5.2.0 and QE 5.3.0 but with alway the same result.
> From the source code it seems to me an error in reading the xml files
> contained in the .save directory....
> but I do not have any idea how to fix it....
>
> any suggestions?
> Thanks in advance.
>
> *****
> Here the input I am using
> &control
>     calculation = 'nscf'
>     restart_mode='from_scratch',
>     prefix='gaas',
>     pseudo_dir =
> '/home/fiori/GaAs/pwscf/pseudo/pseudo_scalarrelativistic_PAW-PBE'
>     outdir='./'
>     wf_collect=.true.
>  /
>  &system
>     ibrav= 2
>     celldm(1) = 10.8828
>     nat=  2
>     ntyp= 2
>     ecutwfc = 50
>     nbnd=20
>   /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Ga  69.72  Ga.pbe-dn-kjpaw_psl.0.2.UPF
>  As  74.92  As.pbe-n-kjpaw_psl.0.2.UPF
> ATOMIC_POSITIONS {crystal}
>  Ga 0.00 0.00 0.00
>  As 0.25 0.25 0.25
> K_POINTS {automatic}
> 24 24 24 0 0 0
>
>
>
> [image: Université Paris-Sud]
> *Federico IORI*
> Marie Curie Fellow
> Laboratoire de Physique des Solides
> Bâtiment 510 - Rue André Rivière
> 91400 Orsay
>
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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