Hello, « reading namelist control » means there is a wrong (not existing,…) or misspelled keyword in the CONTROL namelist. Check carefully your input against the website manual, and you will find your mistake…
Best regards Pascal Le 22 mai 2016 à 22:30, Korichi Khadija <kooori...@gmail.com> a écrit : > hello > I am new to Quantum Espresso and when I run pw.x of the scrpit below , > > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir='/home/Julnar/software/espresso-4.3.2/pseudo', > outdir='/scratch/' > prefix='lead' > tmp_dir='/home/Julnar/software/espresso-4.3.2/S3DE/iotk/tmp' > > / > &system > ibrav = 6, > celldm(1) = 7.5416, > celldm(3) = 0.98655, > nat= 5, > ntyp= 3, > nspin = 2, > starting_magnetization(2)=1.0, > ecutwfc = 37.0, > ecutrho = 370.0 > occupations='smearing', > smearing='methfessel-paxton', > degauss=0.01 > / > &electrons > conv_thr = 1.0e-8 > mixing_beta = 0.1 > / > ATOMIC_SPECIES > Sr 87.62 Sr.pw91-nsp-van.UPF > Ru 101.10 Ru.pw91-n-van.UPF > O 16.00 O.pw91-van_ak.UPF > ATOMIC_POSITIONS > Sr 0 0 0 > O 0.5 0.5 0 > Ru 0.5 0.5 0.494 > O 0.5 0 0.494 > O 0 0.5 0.494 > K_POINTS (automatic) > 10 10 10 1 1 1 > > *************************************************************************************** > > I am getting the following error: > > > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 1 processors > Waiting for input... > Reading input from standard input > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (5010): > reading namelist control > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > Please may someone shed some light on to why this is the case, and if there > is anything wrong with my input. ? > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
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