Hi? Do you read the input document of pwscf? it explicitly claims that tot_charge is used only if nelec is unspecified, and otherwise it is ignored !
On Dec 24, 2007 10:47 AM, oulihui666 <oulihui666 at 126.com> wrote: > 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* > ====================================== > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20071224/1636d706/attachment-0001.htm
