Dear users,<br> I am trying to calculation energy of zinc oxide thin films of different number of atomic layer, but the energy is not converging, I have varied the value of beta in the range of (0.1- 0.7) , energy cutoff in the range of (15 - 50), but the energy is not converging. I am copying my input file for vc-relax calculation of energy of 4 atomic layer thin film. Can anybody suggest me something for convergence.<br>
Thanks in advance...<br><br>&control<br> calculation = 'vc-relax',<br> restart_mode='from_scratch',<br> nstep=200,<br> outdir='/home/rajpala/Desktop/wurtzite4',<br> pseudo_dir='/home/rajpala/Desktop/wurtzite4'<br>
prefix='zno',<br> tstress = .true.,<br> tprnfor = .true.,<br> /<br> &system <br> nosym =.TRUE.,ibrav= 4, a = 3.2858, c = 26,nat= 8, ntyp= 2,<br> ecutwfc = 25<br> /<br> &electrons<br>
diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.5<br> electron_maxstep=200<br> conv_thr = 1.0d-6<br> /<br>&IONS<br> ion_dynamics='bfgs'<br>/<br> &CELL<br> cell_dynamics='damp-w'<br>
/<br>ATOMIC_SPECIES<br> Zn 65.390 Zn.pbe-van.UPF<br> O 15.099 O.pbe-rrkjus.UPF<br> ATOMIC_POSITIONS (crystal)<br> Zn 0.33333333 0.66666666 0.09995<br> Zn 0.33333333 0.66666666 0.2999<br> Zn 0.00 0.00 0.1999<br> Zn 0.00 0.00 0.40<br>
O 0.0 0.0 0.06899<br> O 0.0 0.0 0.26885<br> O 0.33333333 0.66666666 0.1689<br> O 0.33333333 0.66666666 0.3689<br> K_POINTS (automatic)<br> 4 4 1 0 0 0<br><br clear="all"><br>-- <br>Mohnish Pandey<br>Y6262,4th Year Undergraduate,<br>
Department of Chemical Engineering,<br>IIT KANPUR<br>