Dear all QE users
i am doing adsorption of halogens molecule in graphene sheet but in case of
florine molecule in parallel oreintation site there comes of no convergence
in 200 iterations also. here is the input file i have used
&control
calculation='relax'
restart_mode='from_scratch'
prefix='florine_pb_relax'
outdir='/home/quantumespresso/Downloads/graphene/florine/plane_bridge',
pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials',
tstress=.true.
tprnfor=.true.
verbosity='high'
forc_conv_thr=1.0d-3
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=4
celldm(1)=13.95
celldm(3)=2.71
nat=20
ntyp=2
ecutwfc=45.0
ecutrho=450
occupations='smearing'
smearing='mv'
degauss=0.002
vdw_corr='dft-d'
/
&ELECTRONS
diagonalization='david'
mixing_mode='plain'
electron_maxstep = 250
mixing_beta=0.6
conv_thr = 1.0D-8
/
&IONS
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
F 18.99 F.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
C 0.001400942 -0.001453110 0.000061554
C 1.231769902 0.708444719 -0.000164578
C 2.461445114 -0.001453346 0.000061603
C 3.692208579 0.708052777 0.000149947
C -1.229013376 2.129353884 0.000149939
C 0.001751031 2.838869744 0.000063271
C 1.231423642 2.128967448 -0.000163848
C 2.461792428 2.838870669 0.000063165
C 4.922433860 -0.001636920 0.000046712
C 6.153356720 0.708055695 0.000150032
C 3.691861453 2.129361584 0.000149967
C 4.922782755 2.839054473 0.000047035
C -2.459588312 4.260366023 0.000130489
C -1.228895707 4.970349561 0.000108927
C 0.001082483 4.260080304 0.000108924
C 1.231770589 4.970065828 0.000131168
C 2.461771791 4.260080654 0.000108986
C 3.692437760 4.970346822 0.000108951
F 1.231555657 2.178219256 3.259341253
F 1.231547759 0.659338334 3.259346502
K_POINTS {automatic}
5 5 1 0 0 0
With Best Regrads
Nipesh Dulal
Tribhuwan university
Kathmandu,Nepal
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