<div>Thank you for your suggestion. I created a (111) surface correctely, however, when i run scf calculation it stoped withour any error message.</div>
<div> </div>
<div>And the programe also stoped for the case of 'nscf' calculation with the error:</div>
<div>
<p><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from potinit : error # 1<br> starting and expected charges differ<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p> stopping ...<br></p>
<p>Need your advise.</p>
<p> </p>
<p> </p></div>
<div>my input file is</div>
<div> </div>
<div>
<p> &CONTROL<br> title = 'pd111scf' ,<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/tmp/' ,<br> pseudo_dir = '/usr/src/PWSCF3/pseudo/' ,
<br> prefix = 'pd111' ,<br> verbosity = 'high' ,<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 15.595908584,<br> celldm(3) = 3,
<br> nat = 45,<br> ntyp = 1,<br> ecutwfc = 10 ,<br> ecutrho = 300 ,<br> nosym = .false. ,<br> occupations = 'smearing' ,
<br> degauss = 0.05 ,<br> smearing = 'methfessel-paxton' ,<br> nspin = 1 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0d-6 ,<br> mixing_beta =
0.3 ,<br> /<br>ATOMIC_SPECIES<br> Pd 106.42000 Pd.pbe-nd-rrkjus.UPF.txt <br>ATOMIC_POSITIONS crystal <br> Pd -0.000000000 0.000000000 0.090727951 0 0 0 <br> Pd -0.000000000 0.333333333 0.090727951
0 0 0 <br> Pd -0.000000000 0.666666667 0.090727951 0 0 0 <br> Pd 0.333333333 0.000000000 0.090727951 0 0 0 <br> Pd 0.333333333 0.333333333 0.090727951 0 0 0 <br> Pd
0.333333333 0.666666667 0.090727951 0 0 0 <br> Pd 0.666666667 0.000000000 0.090727951 0 0 0 <br> Pd 0.666666667 0.333333333 0.090727951 0 0 0 <br> Pd 0.666666667 0.666666667
0.090727951 0 0 0 <br> Pd -0.000000000 0.000000000 0.362911803 0 0 0 <br> Pd -0.000000000 0.333333333 0.362911803 0 0 0 <br> Pd -0.000000000 0.666666667 0.362911803 0 0 0
<br> Pd 0.333333333 0.000000000 0.362911803 0 0 0 <br> Pd 0.333333333 0.333333333 0.362911803 0 0 0 <br> Pd 0.333333333 0.666666667 0.362911803 0 0 0 <br> Pd 0.666666667
0.000000000 0.362911803 0 0 0 <br> Pd 0.666666667 0.333333333 0.362911803 0 0 0 <br> Pd 0.666666667 0.666666667 0.362911803 0 0 0 <br> Pd 0.222222222 0.111111111 -
0.000000000 0 0 0 <br> Pd 0.222222222 0.444444444 -0.000000000 0 0 0 <br> Pd 0.222222222 0.777777778 -0.000000000 0 0 0 <br> Pd 0.555555556 0.111111111 -0.000000000 0 0 0
<br> Pd 0.555555556 0.444444444 -0.000000000 0 0 0 <br> Pd 0.555555556 0.777777778 -0.000000000 0 0 0 <br> Pd 0.888888889 0.111111111 -0.000000000 0 0 0 <br> Pd 0.888888889
0.444444444 -0.000000000 0 0 0 <br> Pd 0.888888889 0.777777778 -0.000000000 0 0 0 <br> Pd 0.222222222 0.111111111 0.272183852 0 0 0 <br> Pd 0.222222222 0.444444444
0.272183852 0 0 0 <br> Pd 0.222222222 0.777777778 0.272183852 0 0 0 <br> Pd 0.555555556 0.111111111 0.272183852 0 0 0 <br> Pd 0.555555556 0.444444444 0.272183852 0 0 0
<br> Pd 0.555555556 0.777777778 0.272183852 0 0 0 <br> Pd 0.888888889 0.111111111 0.272183852 0 0 0 <br> Pd 0.888888889 0.444444444 0.272183852 0 0 0 <br> Pd 0.888888889
0.777777778 0.272183852 0 0 0 <br> Pd 0.111111111 0.222222222 0.181455902 0 0 0 <br> Pd 0.111111111 0.555555556 0.181455902 0 0 0 <br> Pd 0.111111111 0.888888889
0.181455902 0 0 0 <br> Pd 0.444444444 0.222222222 0.181455902 0 0 0 <br> Pd 0.444444444 0.555555556 0.181455902 0 0 0 <br> Pd 0.444444444 0.888888889 0.181455902 0 0 0
<br> Pd 0.777777778 0.222222222 0.181455902 0 0 0 <br> Pd 0.777777778 0.555555556 0.181455902 0 0 0 <br> Pd 0.777777778 0.888888889 0.181455902 0 0 0 <br>K_POINTS automatic
<br> 4 4 1 0 0 0 </p>
<p> </p><br> </div>