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
Federico IORI
Marie Curie Fellow
Laboratoire de Physique des Solides
Bâtiment 510 - Rue André Rivière
91400 Orsay
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