Hi Teng,
Took a quick look, did you check the convergence by increasing
degauss.
Shruba
On Thu, Apr 26, 2012 at 6:20 PM, Cao TF <tfcao at theory.issp.ac.cn> wrote:
> **
> Dear QE users
> 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.
> &CONTROL
> title = 'graphene layer' ,
> calculation = 'relax' ,
> restart_mode = 'restart' ,
> outdir = './tmp' ,
> pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' ,
> prefix = 'graphene' ,
> tprnfor = .TRUE. ,
> nstep = 400 ,
> /
> &SYSTEM
> ibrav = 8 ,
> a = 15.026832 , b = 13.014 , c = 15.0 ,
> nat = 74 ,
> ntyp = 3 ,
> starting_magnetization(1) = 0.5 ,
> occupations = 'smearing' ,
> nosym = .TRUE. ,
> degauss = 0.005 ,
> smearing = 'mp' ,
> nspin = 2 ,
> ecutwfc = 30.0 ,
> ecutrho = 300.0 ,
> /
> &ELECTRONS
> conv_thr = 1.0d-7 ,
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.1 ,
> diagonalization = 'cg' ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> pot_extrapolation = 'atomic' ,
>
> /
> ATOMIC_SPECIES
> B 10.811 B.pbe-n-van.UPF
> N 14.00674 N.pbe-rrkjus.UPF
> H 1.00000 H.pbe-rrkjus.UPF
> ATOMIC_POSITIONS crystal
> ATOMIC_POSITIONS crystal
> N 0.0000000 0.0000000 0.50000000 0 0 0
> B 0.0000000 0.11111100 0.50000000
> N 8.33330005E-02 0.16666700 0.50000000
> B 8.33330005E-02 0.27777800 0.50000000
> N 0.0000000 0.33333299 0.50000000
> B 0.0000000 0.44444400 0.50000000
> N 8.33330005E-02 0.50000000 0.50000000
> B 8.33330005E-02 0.61111099 0.50000000
> N 0.0000000 0.66666597 0.50000000
> B 0.0000000 0.77777696 0.50000000
> N 8.33330005E-02 0.83333296 0.50000000
> B 8.33330005E-02 0.94444394 0.50000000
> N 0.16666700 0.0000000 0.50000000
> B 0.16666700 0.11111100 0.50000000
> N 0.25000000 0.16666700 0.50000000
> B 0.25000000 0.27777800 0.50000000
> N 0.16666700 0.33333299 0.50000000
> B 0.16666700 0.44444400 0.50000000
> N 0.25000000 0.50000000 0.50000000
> B 0.25000000 0.61111099 0.50000000
> N 0.16666700 0.66666597 0.50000000
> B 0.16666700 0.77777696 0.50000000
> N 0.25000000 0.83333296 0.50000000
> B 0.25000000 0.94444394 0.50000000
> N 0.33333400 0.0000000 0.50000000
> B 0.33333400 0.11111100 0.50000000
> N 0.41666698 0.16666700 0.50000000
> B 0.41666698 0.27777800 0.50000000
> N 0.33333400 0.33333299 0.50000000
> B 0.33333400 0.44444400 0.50000000
> N 0.41666698 0.50000000 0.50000000
> B 0.41666698 0.61111099 0.50000000
> N 0.33333400 0.66666597 0.50000000
> B 0.33333400 0.77777696 0.50000000
> N 0.41666698 0.83333296 0.50000000
> B 0.41666698 0.94444394 0.50000000
> N 0.50000101 0.0000000 0.50000000
> B 0.50000101 0.11111100 0.50000000
> N 0.58333403 0.16666700 0.50000000
> B 0.58333403 0.27777800 0.50000000
> N 0.50000101 0.33333299 0.50000000
> B 0.50000101 0.44444400 0.50000000
> N 0.58333403 0.50000000 0.50000000
> B 0.58333403 0.61111099 0.50000000
> N 0.50000101 0.66666597 0.50000000
> B 0.50000101 0.77777696 0.50000000
> N 0.58333403 0.83333296 0.50000000
> B 0.58333403 0.94444394 0.50000000
> N 0.66666800 0.0000000 0.50000000
> B 0.66666800 0.11111100 0.50000000
> N 0.75000101 0.16666700 0.50000000
> B 0.75000101 0.27777800 0.50000000
> N 0.66666800 0.33333299 0.50000000
> B 0.66666800 0.44444400 0.50000000
> N 0.75000101 0.50000000 0.50000000
> B 0.75000101 0.61111099 0.50000000
> N 0.66666800 0.66666597 0.50000000
> B 0.66666800 0.77777696 0.50000000
> N 0.75000101 0.83333296 0.50000000
> B 0.75000101 0.94444394 0.50000000
> N 0.83333498 0.0000000 0.50000000
> B 0.83333498 0.11111100 0.50000000
> N 0.91666800 0.16666700 0.50000000
> B 0.91666800 0.27777800 0.50000000
> N 0.83333498 0.33333299 0.50000000
> B 0.83333498 0.44444400 0.50000000
> N 0.91666800 0.50000000 0.50000000
> B 0.91666800 0.61111099 0.50000000
> N 0.83333498 0.66666597 0.50000000
> B 0.83333498 0.77777696 0.50000000
> N 0.91666800 0.83333296 0.50000000
> B 0.91666800 0.94444394 0.50000000
> H 0.50000000 0.66666600 0.56900670
> H 0.66666800 0.33333300 0.56900670
> K_POINTS {automatic}
> 8 8 1 0 0 0
> ======================================================================
> Teng Fei Cao
> ======================================================================
> Research Laboratory for Computational Materials Sciences,
> Instutue of Solid State Physics,the Chinese Academy of Sciences,
> P.O.Box 1129, Hefei 230031, P.R.China
> Tel: 86-551-5591464-326(office)
> Fax: 86-551-5591434
>
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>
--
Shruba Gangopadhyay
Postdoc Term Engineer - Computational Material Science
IBM Research Division
Almaden Research Center
650 Harry Road, San Jose, CA 95120
Office: D1-242
Phone: 408-927-1458
Cell: 216-272-9471
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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