<DIV>Dear pwscf users, <BR> I have asked the similar problem last time, but I do not understand this </DIV>
<DIV>problem very explicitly. I want to do a structural relaxation of a charged </DIV>
<DIV>system using pwscf. For example, In the process of oxygen reduction reaction, </DIV>
<DIV>adsorption of hydration proton(H3O+) on Pt(111) surface, simultaneously, a </DIV>
<DIV>extra electron is added, that is to say, O2 + H+ + e- . When I calculate this </DIV>
<DIV>system with pwscf, could I add charge and add a electron simultanously? My input </DIV>
<DIV>file is displayed as follows, In this system, there is 157 electrons, when I add </DIV>
<DIV>a extra electron, it is 158 electron, simultanously, I add +1 charge, when I run </DIV>
<DIV>input file, I do not get an error information, is this correct? I need your </DIV>
<DIV>help. <BR>Thanks in advance <BR>Lihui Ou </DIV>
<DIV> &CONTROL<BR> calculation = 'relax' ,<BR> restart_mode = 'from_scratch' ,<BR> outdir = '/home/olh/tmp/' ,<BR> pseudo_dir = '/home/olh/pseudo/' ,<BR> prefix = 'O2-H7O3-pt111-relax' ,<BR> nstep = 200 ,<BR> tstress = .true. ,<BR> tprnfor = .true. ,<BR> /<BR> &SYSTEM<BR> ibrav = 4,<BR> celldm(1) = 10.486,<BR> celldm(3) = 2.979,<BR> nat = 24,<BR> ntyp = 3,<BR> ecutwfc = 30 ,<BR> ecutrho = 300 ,<BR> nelec = 158,<BR> tot_charge = 1.000000,<BR> occupations = 'smearing' ,<BR> degauss = 0.02 ,<BR> smearing = 'methfessel-paxton' ,<BR> nspin = 2 ,<BR> starting_magnetization(1) = 0.2,<BR> starting_magnetization(2) = 0.5,<BR> starting_magnetization(3) = 1.0,<BR> /<BR> &ELECTRONS<BR> conv_thr = 1.D-6 ,<BR> mixing_beta = 0.4D0 ,<BR> diagonalization = 'david' ,<BR> /<BR> &IONS<BR> ion_dynamics = 'bfgs' ,<BR> /<BR>ATOMIC_SPECIES<BR> Pt 195.08000 Pt.pbe-nd-rrkjus.linux.UPF <BR> O 15.99900 O.pbe-rrkjus.UPF <BR> H 1.00800 H.pbe-rrkjus.linux.UPF <BR>ATOMIC_POSITIONS angstrom <BR> Pt 2.775000000 1.602000000 -0.000000000 0 0 0 <BR> Pt 0.000000000 3.204000000 2.265000000 0 0 0 <BR> Pt 0.000000000 0.000000000 4.531000000 1 1 1 <BR> Pt 1.387000000 4.005000000 -0.000000000 0 0 0 <BR> Pt 1.387000000 0.801000000 2.265000000 0 0 0 <BR> Pt -1.387000000 2.403000000 4.531000000 1 1 1 <BR> Pt -1.387000000 4.005000000 -0.000000000 0 0 0 <BR> Pt 4.162000000 0.801000000 2.265000000 0 0 0 <BR> Pt 1.387000000 2.403000000 4.531000000 1 1 1 <BR> Pt 0.000000000 1.602000000 -0.000000000 0 0 0 <BR> Pt 2.775000000 3.204000000 2.265000000 0 0 0 <BR> Pt 2.775000000 0.000000000 4.531000000 1 1 1 <BR> O 1.238000000 0.876000000 6.331000000 1 1 1 <BR> O 0.209000000 1.500000000 6.331000000 1 1 1 <BR> H 1.443000000 1.185000000 9.230000000 1 1 1 <BR> O 0.605000000 1.362000000 8.820000000 1 1 1 <BR> H 0.363000000 2.268000000 8.975000000 1 1 1 <BR> H 0.670000000 1.207000000 7.885000000 1 1 1 <BR> H -0.878000000 3.907000000 11.663000000 1 1 1 <BR> O -1.128000000 3.097000000 11.233000000 1 1 1 <BR> H -2.045000000 2.917000000 11.406000000 1 1 1 <BR> H 3.018000000 2.594000000 11.726000000 1 1 1 <BR> O 2.652000000 1.744000000 11.513000000 1 1 1 <BR> H 2.797000000 1.146000000 12.237000000 1 1 1 <BR>K_POINTS automatic <BR> 4 4 1 1 1 1 <BR></DIV>
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<DIV><FONT face="Arial" size="3">======================================</FONT></DIV>
<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
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