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" <[email protected]>
Para: "PWSCF Forum" <[email protected]>
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 < [email protected] >
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 < [email protected] >
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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http://pwscf.org/mailman/listinfo/pw_forum
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