[Pw_forum] Question on Construction of Cu(111) surface

[Clark Lee]

Thank you for your suggestion. I created a (111) surface correctely,
however, when i run scf calculation it stoped withour any error message.

And the programe also stoped for the case of 'nscf' calculation with the
error:


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from potinit : error #         1
     starting and expected charges differ
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Need your advise.




my input file is


 &CONTROL
                       title = 'pd111scf' ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/tmp/' ,
                  pseudo_dir = '/usr/src/PWSCF3/pseudo/' ,
                      prefix = 'pd111' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 15.595908584,
                   celldm(3) = 3,
                         nat = 45,
                        ntyp = 1,
                     ecutwfc = 10 ,
                     ecutrho = 300 ,
                       nosym = .false. ,
                 occupations = 'smearing' ,
                     degauss = 0.05 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 1 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-6 ,
                 mixing_beta = 0.3 ,
 /
ATOMIC_SPECIES
   Pd  106.42000  Pd.pbe-nd-rrkjus.UPF.txt
ATOMIC_POSITIONS crystal
   Pd     -0.000000000    0.000000000    0.090727951    0  0  0
   Pd     -0.000000000    0.333333333    0.090727951    0  0  0
   Pd     -0.000000000    0.666666667    0.090727951    0  0  0
   Pd      0.333333333    0.000000000    0.090727951    0  0  0
   Pd      0.333333333    0.333333333    0.090727951    0  0  0
   Pd      0.333333333    0.666666667    0.090727951    0  0  0
   Pd      0.666666667    0.000000000    0.090727951    0  0  0
   Pd      0.666666667    0.333333333    0.090727951    0  0  0
   Pd      0.666666667    0.666666667    0.090727951    0  0  0
   Pd     -0.000000000    0.000000000    0.362911803    0  0  0
   Pd     -0.000000000    0.333333333    0.362911803    0  0  0
   Pd     -0.000000000    0.666666667    0.362911803    0  0  0
   Pd      0.333333333    0.000000000    0.362911803    0  0  0
   Pd      0.333333333    0.333333333    0.362911803    0  0  0
   Pd      0.333333333    0.666666667    0.362911803    0  0  0
   Pd      0.666666667    0.000000000    0.362911803    0  0  0
   Pd      0.666666667    0.333333333    0.362911803    0  0  0
   Pd      0.666666667    0.666666667    0.362911803    0  0  0
   Pd      0.222222222    0.111111111   -0.000000000    0  0  0
   Pd      0.222222222    0.444444444   -0.000000000    0  0  0
   Pd      0.222222222    0.777777778   -0.000000000    0  0  0
   Pd      0.555555556    0.111111111   -0.000000000    0  0  0
   Pd      0.555555556    0.444444444   -0.000000000    0  0  0
   Pd      0.555555556    0.777777778   -0.000000000    0  0  0
   Pd      0.888888889    0.111111111   -0.000000000    0  0  0
   Pd      0.888888889    0.444444444   -0.000000000    0  0  0
   Pd      0.888888889    0.777777778   -0.000000000    0  0  0
   Pd      0.222222222    0.111111111    0.272183852    0  0  0
   Pd      0.222222222    0.444444444    0.272183852    0  0  0
   Pd      0.222222222    0.777777778    0.272183852    0  0  0
   Pd      0.555555556    0.111111111    0.272183852    0  0  0
   Pd      0.555555556    0.444444444    0.272183852    0  0  0
   Pd      0.555555556    0.777777778    0.272183852    0  0  0
   Pd      0.888888889    0.111111111    0.272183852    0  0  0
   Pd      0.888888889    0.444444444    0.272183852    0  0  0
   Pd      0.888888889    0.777777778    0.272183852    0  0  0
   Pd      0.111111111    0.222222222    0.181455902    0  0  0
   Pd      0.111111111    0.555555556    0.181455902    0  0  0
   Pd      0.111111111    0.888888889    0.181455902    0  0  0
   Pd      0.444444444    0.222222222    0.181455902    0  0  0
   Pd      0.444444444    0.555555556    0.181455902    0  0  0
   Pd      0.444444444    0.888888889    0.181455902    0  0  0
   Pd      0.777777778    0.222222222    0.181455902    0  0  0
   Pd      0.777777778    0.555555556    0.181455902    0  0  0
   Pd      0.777777778    0.888888889    0.181455902    0  0  0
K_POINTS automatic
  4 4 1   0 0 0
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