From whzhang at ustc.edu  Tue Apr  2 11:43:43 2002
From: whzhang at ustc.edu (whzhang)
Date: Tue, 2 Apr 2002 17:43:43 +0800
Subject: [Pw_forum] about AFM scf calculation
Message-ID: <20050402093614.2031211267B@democritos.sissa.it>

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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