Hi， Do you read the input document of pwscf?<br>it explicitly claims that tot_charge is used only if nelec is unspecified, and otherwise it is ignored !<br><br><div class="gmail_quote">On Dec 24, 2007 10:47 AM, oulihui666 <
<a href="mailto:oulihui666@126.com">oulihui666@126.com</a>> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><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>
<div><br>--<br></div>
<div>
<div>
<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,<i>430072</i>,Hubei Province,China </font></div>
<div><i><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></i></div>
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</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,
<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>