It is possible that my answer useless, but it is worth giving a try! Sometimes this strange errors might be due to strange or hidden characters in the input file. If I save your e-mail in text format the comma following prefix = ‘ZnS’ looks different from all the others. Just to be sure about that, I’ve tried to search for the , character and that comma is the only one that is not matched by the search command. I don’t know if this is just something it has happened in the e-mail or is a true problem with the input file. Try to put the comma “,” and see if it works.
Giovanni > On 10 Jan 2018, at 13:18, jibiaoli <[email protected]> wrote: > > Dear All, > > I try to do a scf calculation using pw.x, but got a strange error (below) > that puzzled me the whole afternoon. Could anyone point out what wrong with > the input file? Thanks a lot. > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from read_namelists : error # 18 > bad line in namelist &control: "prefix = 'ZnS'，" (error could be in the > previous line) > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Jibiao Li > Yangtze Normal University, China > > &CONTROL > calculation = 'scf', > prefix = 'ZnS'， > restart_mode = 'from_scratch' , > outdir = './' , > pseudo_dir = "/home/bmllzr/codes/pseudo/", > nstep = 100 , > / > &SYSTEM > ibrav = 4, > celldm(1) = 7.1928551712, > celldm(3) = 1.6400783135, > nat=4, > ntyp=2, > ecutwfc=80, > / > &ELECTRONS > conv_thr = 1.D-12, > / > ATOMIC_SPECIES > S 32.066 S.pbe-van_bm.UPF > Zn 65.409 Zn.pbe-van.UPF > ATOMIC_POSITIONS crystal > S 0.333333333 0.666666667 0.374653315 > S -0.333333333 -0.666666667 0.874653315 > Zn 0.333333333 0.666666667 0.000346685 > Zn -0.333333333 -0.666666667 0.500346685 > K_POINTS automatic > 16 16 16 0 0 0 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.fisica.unina.it/~cantele
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