[Pw_forum] Strange error out of scf calculation

[Giovanni Cantele]

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 <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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-- 

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: giovanni.cantele at spin.cnr.it
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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