Dear PWSCF users, I am doing relaxed calculation for gold nanofilm. I am trying to get the result of an experimental paper computationally. The calculation is for (001) surface. The reference is " Phys. Rev. Lett. 82, 751?754 , Thickness Induced Structural Phase Transition of Gold Nanofilm"But I am not getting any surface transition from (001) to (111) . Can anybody please suggest how to do calculation which will result in the change of the supercell symmetry. I couldnt attach the paper because it is showing that "mail size is too large cant send the message"
Sincere thanks in advance. MOHNISH PANDEY My input file is &control calculation = 'relax' prefix='gold' outdir='/home/rajpala/Desktop/gold_3layers' pseudo_dir="/home/rajpala/Desktop/gold_3layers" / &system ibrav= 6, a = 4.23203772,c=20,nat= 6, ntyp= 1, ecutwfc = 35,ecutrho=280,occupations='smearing',degauss=0.015,smearing='gaussian' / &electrons diagonalization='david' mixing_mode = 'local-TF' mixing_beta = 0.7 conv_thr = 1.0d-6 / &IONS ion_dynamics='bfgs' trust_radius_min=1.D-6 / ATOMIC_SPECIES Au 196.9665 Au.blyp-van_ak.UPF ATOMIC_POSITIONS (crystal) Au 0.0 0.0 0.0 Au 0.5 0.5 0.0 Au 0.5 0.0 0.105800943 Au 0.0 0.5 0.105800943 Au 0.0 0.0 0.211601886 Au 0.5 0.5 0.211601886 K_POINTS (automatic) 8 8 1 1 1 1 -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100308/19beebd4/attachment-0001.htm