[Pw_forum] about AFM scf calculation

Stefano de Gironcoli degironc at sissa.it
Mon Apr 4 09:02:43 CEST 2005


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
>  
>
>
> ------------------------------------------------------------------------
>




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