[Pw_forum] error becsum PAW calculation

[Federico Iori]

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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