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: > >> 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 >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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 > > -- 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
scf.out
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nscf.out
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