[Pw_forum] about AFM scf calculation
whzhang
whzhang at ustc.edu
Mon Apr 4 10:10:16 CEST 2005
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
2005-04-04
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