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<div>Dear QE users
<BR>
Recently, I have done some calculation of BN sheet with hydrogen atoms adsorbed on it. The problem is that when I let hydrogen atoms adsorb on the N atoms. The calculation is hard to converge. Although, I have changed mixing_beta and the number of K points. The problem have not been solved. Dose anyone have some experience on such kind of calculations? Any suggestions will be greatly appreciated. Here is my input file.
<BR>
&CONTROL
<BR>
title = 'graphene layer' ,
<BR>
calculation = 'relax' ,
<BR>
restart_mode = 'restart' ,
<BR>
outdir = './tmp' ,
<BR>
pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' ,
<BR>
prefix = 'graphene' ,
<BR>
tprnfor = .TRUE. ,
<BR>
nstep = 400 ,
<BR>
/
<BR>
&SYSTEM
<BR>
ibrav = 8 ,
<BR>
a = 15.026832 , b = 13.014 , c = 15.0 ,
<BR>
nat = 74 ,
<BR>
ntyp = 3 ,
<BR>
starting_magnetization(1) = 0.5 ,
<BR>
occupations = 'smearing' ,
<BR>
nosym = .TRUE. ,
<BR>
degauss = 0.005 ,
<BR>
smearing = 'mp' ,
<BR>
nspin = 2 ,
<BR>
ecutwfc = 30.0 ,
<BR>
ecutrho = 300.0 ,
<BR>
/
<BR>
&ELECTRONS
<BR>
conv_thr = 1.0d-7 ,
<BR>
mixing_mode = 'local-TF' ,
<BR>
mixing_beta = 0.1 ,
<BR>
diagonalization = 'cg' ,
<BR>
/
<BR>
&IONS
<BR>
ion_dynamics = 'bfgs' ,
<BR>
pot_extrapolation = 'atomic' ,
<BR>
<BR>
/
<BR>
ATOMIC_SPECIES
<BR>
B 10.811 B.pbe-n-van.UPF
<BR>
N 14.00674 N.pbe-rrkjus.UPF
<BR>
H 1.00000 H.pbe-rrkjus.UPF
<BR>
ATOMIC_POSITIONS crystal
<BR>
ATOMIC_POSITIONS crystal
<BR>
N 0.0000000 0.0000000 0.50000000 0 0 0
<BR>
B 0.0000000 0.11111100 0.50000000
<BR>
N 8.33330005E-02 0.16666700 0.50000000
<BR>
B 8.33330005E-02 0.27777800 0.50000000
<BR>
N 0.0000000 0.33333299 0.50000000
<BR>
B 0.0000000 0.44444400 0.50000000
<BR>
N 8.33330005E-02 0.50000000 0.50000000
<BR>
B 8.33330005E-02 0.61111099 0.50000000
<BR>
N 0.0000000 0.66666597 0.50000000
<BR>
B 0.0000000 0.77777696 0.50000000
<BR>
N 8.33330005E-02 0.83333296 0.50000000
<BR>
B 8.33330005E-02 0.94444394 0.50000000
<BR>
N 0.16666700 0.0000000 0.50000000
<BR>
B 0.16666700 0.11111100 0.50000000
<BR>
N 0.25000000 0.16666700 0.50000000
<BR>
B 0.25000000 0.27777800 0.50000000
<BR>
N 0.16666700 0.33333299 0.50000000
<BR>
B 0.16666700 0.44444400 0.50000000
<BR>
N 0.25000000 0.50000000 0.50000000
<BR>
B 0.25000000 0.61111099 0.50000000
<BR>
N 0.16666700 0.66666597 0.50000000
<BR>
B 0.16666700 0.77777696 0.50000000
<BR>
N 0.25000000 0.83333296 0.50000000
<BR>
B 0.25000000 0.94444394 0.50000000
<BR>
N 0.33333400 0.0000000 0.50000000
<BR>
B 0.33333400 0.11111100 0.50000000
<BR>
N 0.41666698 0.16666700 0.50000000
<BR>
B 0.41666698 0.27777800 0.50000000
<BR>
N 0.33333400 0.33333299 0.50000000
<BR>
B 0.33333400 0.44444400 0.50000000
<BR>
N 0.41666698 0.50000000 0.50000000
<BR>
B 0.41666698 0.61111099 0.50000000
<BR>
N 0.33333400 0.66666597 0.50000000
<BR>
B 0.33333400 0.77777696 0.50000000
<BR>
N 0.41666698 0.83333296 0.50000000
<BR>
B 0.41666698 0.94444394 0.50000000
<BR>
N 0.50000101 0.0000000 0.50000000
<BR>
B 0.50000101 0.11111100 0.50000000
<BR>
N 0.58333403 0.16666700 0.50000000
<BR>
B 0.58333403 0.27777800 0.50000000
<BR>
N 0.50000101 0.33333299 0.50000000
<BR>
B 0.50000101 0.44444400 0.50000000
<BR>
N 0.58333403 0.50000000 0.50000000
<BR>
B 0.58333403 0.61111099 0.50000000
<BR>
N 0.50000101 0.66666597 0.50000000
<BR>
B 0.50000101 0.77777696 0.50000000
<BR>
N 0.58333403 0.83333296 0.50000000
<BR>
B 0.58333403 0.94444394 0.50000000
<BR>
N 0.66666800 0.0000000 0.50000000
<BR>
B 0.66666800 0.11111100 0.50000000
<BR>
N 0.75000101 0.16666700 0.50000000
<BR>
B 0.75000101 0.27777800 0.50000000
<BR>
N 0.66666800 0.33333299 0.50000000
<BR>
B 0.66666800 0.44444400 0.50000000
<BR>
N 0.75000101 0.50000000 0.50000000
<BR>
B 0.75000101 0.61111099 0.50000000
<BR>
N 0.66666800 0.66666597 0.50000000
<BR>
B 0.66666800 0.77777696 0.50000000
<BR>
N 0.75000101 0.83333296 0.50000000
<BR>
B 0.75000101 0.94444394 0.50000000
<BR>
N 0.83333498 0.0000000 0.50000000
<BR>
B 0.83333498 0.11111100 0.50000000
<BR>
N 0.91666800 0.16666700 0.50000000
<BR>
B 0.91666800 0.27777800 0.50000000
<BR>
N 0.83333498 0.33333299 0.50000000
<BR>
B 0.83333498 0.44444400 0.50000000
<BR>
N 0.91666800 0.50000000 0.50000000
<BR>
B 0.91666800 0.61111099 0.50000000
<BR>
N 0.83333498 0.66666597 0.50000000
<BR>
B 0.83333498 0.77777696 0.50000000
<BR>
N 0.91666800 0.83333296 0.50000000
<BR>
B 0.91666800 0.94444394 0.50000000
<BR>
H 0.50000000 0.66666600 0.56900670
<BR>
H 0.66666800 0.33333300 0.56900670
<BR>
K_POINTS {automatic}
<BR>
8 8 1 0 0 0
<BR>
======================================================================
<BR>
Teng Fei Cao
<BR>
======================================================================
<BR>
Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-326(office)
<BR>
Fax: 86-551-5591434
<BR>
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