Dear users!<br> I am calculating the energy of gallium nitride thin films of thickness of 1-10 layers. I am giving 'nstep' equal to 200 but the output file is not showing any message of convergence. The program is just completing the 200 iterations. I have played with all the parameters like 'mixing', 'smearing', etc. I am pasting the input file for 9 layer calculation. Can anybody please point out my mistake and get me out of it. <br>
Sincere Thanks in advance.<br><br><br> &control<br> calculation = 'vc-relax',<br> restart_mode='restart',<br> nstep=200,<br> outdir='/home/rajpala/Desktop/wurtzite9',<br> pseudo_dir='/home/rajpala/Desktop/wurtzite9'<br>
prefix='gan',<br> tstress = .true.,<br> tprnfor = .true.,<br> /<br> &system <br> nosym =.TRUE.,ibrav= 4, a = 3.1427, c = 45,nat= 18, ntyp= 2,<br> ecutwfc = 25,occupations='smearing',degauss=.02,smearing='m-v'<br>
/<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'local-TF'<br> mixing_beta = 0.1<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> Ga 69.723 Ga.pbe-nsp-van.UPF<br> N 14.0067 N.pbe-rrkjus.UPF<br> ATOMIC_POSITIONS (crystal)<br> Ga 0.33333333 0.66666666 0.0577<br> Ga 0.33333333 0.66666666 0.17327<br>
Ga 0.00 0.00 0.1154<br> Ga 0.00 0.00 0.23105<br> Ga 0.33333333 0.66666666 0.288<br> Ga 0.00 0.00 0.3459<br> Ga 0.33333333 0.66666666 0.4045<br> Ga 0.00 0.00 0.4623<br> Ga 0.33333333 0.66666666 0.5206<br> N 0.0 0.0 0.0398<br>
N 0.0 0.0 0.1553<br> N 0.33333333 0.66666666 0.0957<br> N 0.33333333 0.66666666 0.2130<br> N 0.0 0.0 0.2708<br> N 0.33333333 0.66666666 0.3279<br> N 0.0 0.0 0.3873<br> N 0.33333333 0.66666666 0.4443<br> N 0.0 0.0 0.5035<br>
K_POINTS (automatic)<br> 6 6 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>