[Pw_forum] about AFM scf calculation

[Stefano de Gironcoli]

Hi,

you need to specify two DIFFERENT labels for the two Fe species
otherwise the code will treat them in the same way.

If you plan to perform LDA+U calculations please read CAREFULLY the
README file of example 25 and the papers quoted therein.

best regards,

Stefano de Gironcoli


whzhang wrote:

>hello,everybody:
>I'd like to get a AFM  insulator ground state of FeO,but I got a FM metalic state from the first iteration to the last.
>And I have tested in other software and get a AFM insulator ground state. I don't know how to do now ...
>
>
>Below is my input file:
>and the occupations='fixed' make a mistake
>
>
>&CONTROL
>                      title = 'feo' ,
>                calculation = 'scf' ,
>               restart_mode = 'from_scratch' ,
>                     outdir = '/*/' ,
>                 pseudo_dir = '/*/' ,
>                     prefix = 'feo' ,
>                    tstress = .false. ,
>                    tprnfor = .false. ,
>                    tefield = .false. ,
>/
>&SYSTEM
>                      ibrav = 5,
>                          A = 5.27710 ,
>                          B = 5.27710 ,
>                          C = 5.27710 ,
>                      cosAB = 0.8341 ,
>                      cosAC = 0.8341 ,
>                      cosBC = 0.8341 ,
>                        nat = 4,
>                       ntyp = 3,
>                    ecutwfc = 25 ,
>                    ecutrho = 100 ,
>                      nosym = .false. ,
>                occupations = 'smearing' ,
>                    degauss = 0.005 ,
>                   smearing = 'gaussian' ,
>                       nspin = 2 ,
>   starting_magnetization(1) = 1,
>   starting_magnetization(2) = -1,
>   starting_magnetization(3) = 0,
>                  lda_plus_u = .true. ,
>                Hubbard_U(1) = 5.1,
>                Hubbard_U(2) = 5.1,
>            Hubbard_alpha(1) = 0.95,
>            Hubbard_alpha(2) = 0.95,
> /
> &ELECTRONS
>            electron_maxstep = 100,
>                    conv_thr = 1D-6 ,
>                 mixing_mode = 'plain' ,
>                 mixing_beta = 0.7 ,
>                 mixing_ndim = 8,
>             mixing_fixed_ns = 20,
> /
>ATOMIC_SPECIES
>   Fe   55.84500  FeUSPBE.RRKJ3.UPF
>   Fe   55.84500  FeUSPBE.RRKJ3.UPF
>   O   15.99940  O.PBE.US.RRKJ3.UPF
>ATOMIC_POSITIONS crystal
>   Fe      0.250000000    0.250000000    0.250000000    0  0  0
>   Fe     -0.250000000   -0.250000000   -0.250000000    0  0  0
>    O      0.500000000    0.500000000    0.500000000    0  0  0
>    O      0.000000000    0.000000000    0.000000000    0  0  0
>K_POINTS automatic
>  3 3 3   1 1 1
>
>
>
>best reagards
> 				
>
>　　　　　　　　whzhang
>　　　　　　　　whzhang at ustc.edu
>　　　　　　　　　　2002-04-02
>  
>
>
> ------------------------------------------------------------------------
>