[Fwd: [Pw_forum] Co crystal calculation]

[Mousumi Upadhyay Kahaly]

Dear All,

      Sorry,     in my last mail, I wanted to say--

      total no of electrons/cell= 18.000

And, at the end of the input file, I was using wrong atomic positions.
It should be-

ATOMIC_POSITIONS crystal
Co        0.0000000   0.0000000   0.00000000
Co        0.6666667   0.3333333   0.50000000

        And with this, the problem seems to be solved.

                                     regards,   mousumi.


---------------------------- Original Message ----------------------------
Subject: [Pw_forum] Co crystal calculation
From:    "Mousumi Upadhyay Kahaly" <mousumi at jncasr.ac.in>
Date:    Tue, May 3, 2005 1:43 pm
To:      pw_forum at pwscf.org
--------------------------------------------------------------------------

Hi all,

          I am trying to do Cobalt crystal relaxation calculation with
PWSCF. the unit cell is hexagonal and there are 2 atoms/cell. In
the pseudopotential, Z=9.000000, So, total no of atoms/
cell=18.0000.

          I am using nspin=2. Cobalt is ferromagnetic. But, due to even
number of electrons per unit cell, final magnetization is coming
out to be zero which is physically unacceptable!

          Can you please help me to get rid of this problem? Here is my
input file--

                                     best regards,  mousumi

 &control
    calculation='relax'
    restart_mode='from_scratch',
    tstress = .true.,
    prefix='Co_GGA',
    pseudo_dir = '/export/mousumi/PWscf_GUI_cat3/pseudo/',
    outdir='/export/mousumi/PWscf_GUI_cat3/acetic_acid_comps/Co_GGA/tmp//'
/
 &system
                     ibrav = 4,
                     celldm(1) =  4.74480009,celldm(3)=  1.60000002,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 30.00000  ,
                     ecutrho = 180.00000 ,
                       nosym = .false. ,
                        nbnd = 19,
                       nelec = 18.00,
                       nspin = 2 ,
                       starting_magnetization = 1.0 ,
               occupations = 'smearing' ,
                     degauss = 0.003 ,
                    smearing = 'methfessel-paxton' ,
          lda_plus_u = .false. ,
 /
 &ELECTRONS
            electron_maxstep = 150,
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.6 ,
 /
 &IONS
                     upscale = 10.0 ,
 /
ATOMIC_SPECIES
  Co    58.93    Co_pbe_ps.uspp.UPF
ATOMIC_POSITIONS crystal
Co        0.0000000   0.0000000   0.00000000
Co        0.5000000   0.5000000   0.00000000
K_POINTS automatic
7 7 7 -6 -6 -6


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