Dear users! 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. Sincere Thanks in advance.
&control calculation = 'vc-relax', restart_mode='restart', nstep=200, outdir='/home/rajpala/Desktop/wurtzite9', pseudo_dir='/home/rajpala/Desktop/wurtzite9' prefix='gan', tstress = .true., tprnfor = .true., / &system nosym =.TRUE.,ibrav= 4, a = 3.1427, c = 45,nat= 18, ntyp= 2, ecutwfc = 25,occupations='smearing',degauss=.02,smearing='m-v' / &electrons diagonalization='david' mixing_mode = 'local-TF' mixing_beta = 0.1 electron_maxstep=200 conv_thr = 1.0d-6 / &IONS ion_dynamics='bfgs' / &CELL cell_dynamics='damp-w' / ATOMIC_SPECIES Ga 69.723 Ga.pbe-nsp-van.UPF N 14.0067 N.pbe-rrkjus.UPF ATOMIC_POSITIONS (crystal) Ga 0.33333333 0.66666666 0.0577 Ga 0.33333333 0.66666666 0.17327 Ga 0.00 0.00 0.1154 Ga 0.00 0.00 0.23105 Ga 0.33333333 0.66666666 0.288 Ga 0.00 0.00 0.3459 Ga 0.33333333 0.66666666 0.4045 Ga 0.00 0.00 0.4623 Ga 0.33333333 0.66666666 0.5206 N 0.0 0.0 0.0398 N 0.0 0.0 0.1553 N 0.33333333 0.66666666 0.0957 N 0.33333333 0.66666666 0.2130 N 0.0 0.0 0.2708 N 0.33333333 0.66666666 0.3279 N 0.0 0.0 0.3873 N 0.33333333 0.66666666 0.4443 N 0.0 0.0 0.5035 K_POINTS (automatic) 6 6 1 0 0 0 -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091203/f10cff5e/attachment-0001.htm