[Pw_forum] Strange error out of scf calculation

[Paolo Giannozzi]

The comma after "prefix = 'ZnS'" is not a regular comma

On Wed, Jan 10, 2018 at 1:18 PM, jibiaoli <jibiaoli at foxmail.com> 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
>
>
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> Pw_forum at pwscf.org
> 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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