[Pw_forum] Strange error out of scf calculation

jibiaoli jibiaoli at foxmail.com
Wed Jan 10 13:18:18 CET 2018


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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