[Pw_forum] About nelec and tot_charge again

[lan haiping]

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*
> ======================================
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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