The comma after "prefix = 'ZnS'" is not a regular comma On Wed, Jan 10, 2018 at 1:18 PM, 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 > -- 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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