Hi, Korichi I think outdir='/scratch/' could be wrong, are your sure it is not "~/scratch" or some other directory?
In addtion, please include your affiliation next time when you post new thread. Bests Fang 2016-05-23 5:30 GMT+09:00 Korichi Khadija <[email protected]>: > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Center, Japan
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