[Pw_forum] Is the constrain card avaible?
Lu Yunhao
phylyh at nus.edu.sg
Wed Sep 16 09:55:56 CEST 2009
I set the constrains card in input file to constrain the distance between
two atoms in relaxation, but the it does not work at all. I am not sure
what's wrong. Is there anyone can help me? Thanks!
The input file is included as follows:
&CONTROL
title = 'CO_O2' ,
calculation = 'relax' ,
prefix='CO_O2-con',
restart_mode = 'from_scratch' ,
outdir =
'/home/phylyh/00-Au-catalysis/CO_O2-constrain/tmp' ,
pseudo_dir = '/home/phylyh/pseudo_dir' ,
disk_io = 'none',
etot_conv_thr = 1.0D-5,
forc_conv_thr = 1.0D-4,
/
&SYSTEM
ibrav = 0,
nat = 76,
ntyp = 3,
ecutwfc = 30 ,
ecutrho = 300 ,
nosym = .false. ,
nspin = 2,
starting_magnetization(2) = 0.7 ,
starting_magnetization(3) = 0.7 ,
occupations='smearing',
smearing='gauss',
degauss=0.01,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_mode = 'local-TF',
mixing_beta = 0.8D0,
mixing_ndim = 8,
diagonalization = 'david' ,
electron_maxstep = 500
/
&IONS
ion_dynamics = 'bfgs',
upscale = 18.0,
bfgs_ndim = 1,
trust_radius_max = 0.8D0,
trust_radius_min = 1.D-3,
trust_radius_ini = 0.5D0,
w_1 = 0.01D0,
w_2 = 0.5D0,
pot_extrapolation = "second_order",
/
CELL_PARAMETERS cubic
24.18234040895346130 -13.96168074474439 0.000000000000000
0.000000000000000 27.9233614894888667 0.000000000000000
0.000000000000000 0.000000000000000 37.7945232712218137894
ATOMIC_SPECIES
C 1.00000 C.pbe-rrkjus.UPF
O 1.00000 O.pbe-rrkjus.UPF
Au 1.00000 Au.pbe-nd-van.UPF
ATOMIC_POSITIONS crystal
C 0.0011800000211225 0.0029599999543280 0.3677699863910680
C 0.1123699992895130 0.0584199987351895 0.3688299953937530
C 0.1679899990558620 0.0030400000978262 0.3671199977397920
....
....
C 0.9457899928092950 0.8917999863624572 0.3670699894428250
C 0.5544400215148930 0.6150699853897090 0.5497099757194520
O 0.4347901741294347 0.4590097156291522 0.5539600253105161
O 0.5039499998092650 0.4248099923133851 0.5561699867248540
O 0.5783299803733830 0.6644200086593630 0.5974799990653990
Au 0.4996399879455560 0.5032899975776670 0.4675300121307370
K_POINTS gamma
CONSTRAINTS
1 1.D-8
distance 72 73
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