[Pw_forum] error becsum PAW calculation

[Federico Iori]

I am using ifort v15. 

Ok Paolo, I will do another try. 
Thanks. 

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


----- Mensaje original -----

De: "Paolo Giannozzi" <p.giannozzi at gmail.com> 
Para: "PWSCF Forum" <pw_forum at pwscf.org> 
Enviados: Domingo, 10 de Abril 2016 16:57:08 
Asunto: Re: [Pw_forum] error becsum PAW calculation 

Your answer was gobbled by my mailer (likely due to the attached make.sys file that many mailers reject). Anyway: it works for me with the same QE version, compilation (icc instead of cc, fftw3 from mkl) and execution mode. I would try first a different compiler (mine is Intel v.12, quite old) 

Paolo 

On Sat, Apr 9, 2016 at 12:44 PM, Paolo Giannozzi < p.giannozzi at gmail.com > wrote: 



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: 

<blockquote>

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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-- 
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 


</blockquote>




-- 
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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