<div class="gmail_extra">Hi Teng,</div>
<div class="gmail_extra"> Took a quick look, did you check the convergence by increasing degauss. </div>
<div class="gmail_extra"> Shruba<br><br></div>
<div class="gmail_quote">On Thu, Apr 26, 2012 at 6:20 PM, Cao TF <span dir="ltr"><<a href="mailto:tfcao@theory.issp.ac.cn" target="_blank">tfcao@theory.issp.ac.cn</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT:#ccc 1px solid;MARGIN:0px 0px 0px 0.8ex;PADDING-LEFT:1ex" class="gmail_quote"><u></u>
<div>
<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></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<div class="gmail_extra"><br><br clear="all"><br>-- <br>Shruba Gangopadhyay<br>Postdoc Term Engineer - Computational Material Science <br>IBM Research Division<br>Almaden Research Center<br>650 Harry Road, San Jose, CA 95120<br>
Office: D1-242<br>Phone: 408-927-1458<br>Cell: 216-272-9471 </div>
<div class="gmail_extra"><br>'friendship doubles joys and reduces sorrows by half' (Francis Bacon).</div>
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