Hi Nipesh
Try to reduce the mixing beta to lower values. I suggest 0.1 to 0.3. Reducing it usually make the convergence faster.
Yasser Al Wahedi
Assistant Professor
Khalifa University of Science and Technology
From: nipesh dulal
Sent: Saturday, 8 July, 12:18
Subject: [Pw_forum] Relaxation of florine adsorption in graphene sheet
To: PWSCF Forum
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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