[Pw_forum] GGA not converge
Sakhrawi Taoufek
tsakhrawi at yahoo.com
Wed Nov 7 09:33:50 CET 2012
Dear all
i am calculating the lattice parameter for antiferromagnetic FeRh, it dosen't converge.
###############################&control
prefix='FeRh_afm',
pseudo_dir = '***/',
outdir='***/'
/
&system
ibrav= 0, celldm(1) =$alat,
nat=4, ntyp=3,
ecutwfc = 20,
occupations='smearing',
smearing='mv',
degauss=0.02,
nspin=2,
starting_magnetization(1)= 0.3,
starting_magnetization(2)= -0.3,
starting_magnetization(3)= 0.0,
/
&electrons
mixing_mode = 'plain' ,
mixing_beta = 0.5,
diagonalization = 'david' ,
conv_thr = 1.0d-7,
electron_maxstep=1000,
/
CELL_PARAMETERS {cubic}
1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
ATOMIC_SPECIES
Fe1 55.85 Fe.pbe-spn-rrkjus.UPF
Fe2 55.85 Fe.pbe-spn-rrkjus.UPF
Rh 102.91 Rh.pbe-spn-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Fe1 0.00000000 0.00000000 0.00000000
Fe2 0.50000000 0.50000000 0.50000000
Rh 0.25000000 0.25000000 0.25000000
Rh 0.75000000 0.75000000 0.75000000
K_POINTS {automatic}
10 10 10 1 1 1
###############################
see the attached file please.
any suggestion will be appraciated.
--------------------------------
Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia
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