[Fwd: [Pw_forum] Co crystal calculation]

[Eyvaz Isaev]

Hi,

Actually, I did not understand k_points shift.
INPUT_PW states that k1,k2,k3 must be 0 (no shift) or
1 (offset by half a grid step).

You can consider Co atoms as a different ones, i.e. 2
atoms, and 2 types. Hopefully you know what you should
change in this case.

degauss you used looks very small. Because you
calculate just total energy you can try also
tetrahedra for integrating over the BZ.

Best regards,
Eyvaz.

 
--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:
> 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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> 
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