[Pw_forum] About nelec and tot_charge again

[oulihui666]

Dear pwscf users,   
    I have asked the similar problem last time, but I do not understand this 
problem very explicitly. I want to do a structural relaxation of a charged 
system using pwscf. For example, In the process of oxygen reduction reaction, 
adsorption of hydration proton(H3O+) on Pt(111) surface,  simultaneously, a 
extra electron is added, that is to say, O2 + H+ + e- . When I calculate this 
system with pwscf, could I add charge and add a electron simultanously? My input 
file is displayed as follows, In this system, there is 157 electrons, when I add 
a extra electron, it is 158 electron, simultanously, I add +1 charge, when I run 
input file, I do not get an error information, is this correct? I need your 
help.   
Thanks in advance     
Lihui Ou   
 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/olh/tmp/' ,
                  pseudo_dir = '/home/olh/pseudo/' ,
                      prefix = 'O2-H7O3-pt111-relax' ,
                       nstep = 200 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 10.486,
                   celldm(3) = 2.979,
                         nat = 24,
                        ntyp = 3,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                       nelec = 158,
                  tot_charge = 1.000000,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 0.2,
   starting_magnetization(2) = 0.5,
   starting_magnetization(3) = 1.0,
 /
 &ELECTRONS
                    conv_thr = 1.D-6 ,
                 mixing_beta = 0.4D0 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
   Pt  195.08000  Pt.pbe-nd-rrkjus.linux.UPF 
    O   15.99900  O.pbe-rrkjus.UPF 
    H    1.00800  H.pbe-rrkjus.linux.UPF 
ATOMIC_POSITIONS angstrom 
   Pt      2.775000000    1.602000000   -0.000000000    0  0  0 
   Pt      0.000000000    3.204000000    2.265000000    0  0  0 
   Pt      0.000000000    0.000000000    4.531000000    1  1  1 
   Pt      1.387000000    4.005000000   -0.000000000    0  0  0 
   Pt      1.387000000    0.801000000    2.265000000    0  0  0 
   Pt     -1.387000000    2.403000000    4.531000000    1  1  1 
   Pt     -1.387000000    4.005000000   -0.000000000    0  0  0 
   Pt      4.162000000    0.801000000    2.265000000    0  0  0 
   Pt      1.387000000    2.403000000    4.531000000    1  1  1 
   Pt      0.000000000    1.602000000   -0.000000000    0  0  0 
   Pt      2.775000000    3.204000000    2.265000000    0  0  0 
   Pt      2.775000000    0.000000000    4.531000000    1  1  1 
    O      1.238000000    0.876000000    6.331000000    1  1  1 
    O      0.209000000    1.500000000    6.331000000    1  1  1 
    H      1.443000000    1.185000000    9.230000000    1  1  1 
    O      0.605000000    1.362000000    8.820000000    1  1  1 
    H      0.363000000    2.268000000    8.975000000    1  1  1 
    H      0.670000000    1.207000000    7.885000000    1  1  1 
    H     -0.878000000    3.907000000   11.663000000    1  1  1 
    O     -1.128000000    3.097000000   11.233000000    1  1  1 
    H     -2.045000000    2.917000000   11.406000000    1  1  1 
    H      3.018000000    2.594000000   11.726000000    1  1  1 
    O      2.652000000    1.744000000   11.513000000    1  1  1 
    H      2.797000000    1.146000000   12.237000000    1  1  1 
K_POINTS automatic 
  4 4 1   1 1 1 


--

======================================
Lihui Ou
PH.D Candidate in Electrochemistry                      
College of Chemistry and Molecular Science            
Wuhan University,430072,Hubei Province,China 
E-mail:oulihui666 at 126.com
======================================
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