[Pw_forum] Problem with vc -relax
shruba at gmail.com
shruba at gmail.com
Sun Jun 17 19:56:40 CEST 2007
Hi all,
I was trying to run vc-relax calculation for srfeo3 ( antiferromagnetic
mettalic ) system, the problem I was facing for a unit cell it is running
for 3-4 days in processor , where as a single point 'scf' calculation is
taking only 5 minutes, the scf calculation is giving very nice agreement
with experimental data , but for vc -relax i checked the cell volume was
decresing first then it started exapnding after a certain point, this is my
input file . If any one can help me in this matter that will be really great
help, I am using same cutoff and other parameters required for scf
&CONTROL
calculation = 'vc-relax',
restart_mode = 'from_scratch',
tstress = .TRUE.,
tprnfor = .TRUE.,
prefix = 'relax',
pseudo_dir = '/............./',
outdir='/................../'
/
&SYSTEM
ibrav = 1,
celldm(1) = 7.3
nat =5,
ntyp =3,
ecutwfc = 45,
ecutrho = 360,
nspin=2,
nelec=44
nelup=26,
neldw=18,
nbnd=52,
occupations = 'smearing',
smearing ='marzari-vanderbilt',
degauss=0.03,
qcutz=150., q2sigma=2.0,ecfixed=10.0
/
&ELECTRONS
electron_maxstep =200,
emass =1000.d0,
emass_cutoff = 4.d0,
orthogonalization = 'Gram-Schmidt',
startingwfc ='atomic',
n_inner = 8,
tcg = .TRUE.,
passop=0.3,
maxiter = 250,
conv_thr=1.d-6,
/
&IONS
ion_dynamics = 'damp',
ion_damping = 0.,
ion_positions = 'from_input',
ion_temperature = 'not_controlled',
/
&CELL
cell_dynamics = 'damp-w'
/
ATOMIC_SPECIES
Fe 55.85 Fe.pbe-sp-van.UPF
Sr 87.62 Sr.pbe-nsp-van.UPF
O 16.00 O.pbe-van-bm.UPF
ATOMIC_POSITIONS
Sr 0.000 0.000 0.010
Fe 0.500 0.500 0.500
O 0.000 0.500 0.500
O 0.500 0.500 0.000
O 0.500 0.000 0.500
K_POINTS {automatic}
8 8 8 1 1 1
Thanks in advance , looking forward for your reply
shruba
--
shruba gangopadhyay
graduate student
department of chemistry
university of central florida
orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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