Dear QE Users, I want to do simulations for isolated molecules and metal Oxides cluester with QE. I searched the forum but could not found the exact answer wheather my below input is correct for this type of simulations or not? Anyone, knows about cluster type simulations not PBC?
kind regards Habib .......................... &CONTROL calculation='relax', outdir='.', prefix='calc', pseudo_dir='$PSEUDO_DIR', verbosity='low', tstress=.false., tprnfor=.false., / &SYSTEM ibrav=0, celldm(1)=40.5104312083d0, nat=54, ntyp=2, ecutwfc=60.0d0, ecutrho=500.0d0, input_dft='PBE', occupations='fixed', nosym=.true., assume_isolated='mt', / &ELECTRONS diagonalization='david', conv_thr=1d-06, mixing_mode='plain', mixing_beta=0.700d0, / ATOMIC_SPECIES O 15.999400d0 O.pbe-hgh.UPF Sn 118.710000d0 Sn.pbe-hgh.UPF ATOMIC_POSITIONS {alat} Sn 0.1898569109d0 0.1898569109d0 0.2057171933d0 Sn 0.3003657614d0 0.3003657614d0 0.2800389435d0 O 0.2575988363d0 0.2575988363d0 0.2057171933d0 O 0.3431326866d0 0.3431326866d0 0.2057171933d0 O 0.3681076868d0 0.2326238360d0 0.2800389435d0 O 0.2326238360d0 0.3681076868d0 0.2800389435d0 Sn 0.4108746120d0 0.1898569109d0 0.2057171933d0 Sn 0.5213834626d0 0.3003657614d0 0.2800389435d0 O 0.4786165374d0 0.2575988363d0 0.2057171933d0 O 0.5641503878d0 0.3431326866d0 0.2057171933d0 O 0.5891253880d0 0.2326238360d0 0.2800389435d0 O 0.4536415372d0 0.3681076868d0 0.2800389435d0 Sn 0.6318923132d0 0.1898569109d0 0.2057171933d0 Sn 0.7424011637d0 0.3003657614d0 0.2800389435d0 O 0.6996342386d0 0.2575988363d0 0.2057171933d0 O 0.7851680889d0 0.3431326866d0 0.2057171933d0 O 0.8101430891d0 0.2326238360d0 0.2800389435d0 O 0.6746592383d0 0.3681076868d0 0.2800389435d0 Sn 0.1898569109d0 0.4108746120d0 0.2057171933d0 Sn 0.3003657614d0 0.5213834626d0 0.2800389435d0 O 0.2575988363d0 0.4786165374d0 0.2057171933d0 O 0.3431326866d0 0.5641503878d0 0.2057171933d0 O 0.3681076868d0 0.4536415372d0 0.2800389435d0 O 0.2326238360d0 0.5891253880d0 0.2800389435d0 Sn 0.4108746120d0 0.4108746120d0 0.2057171933d0 Sn 0.5213834626d0 0.5213834626d0 0.2800389435d0 O 0.4786165374d0 0.4786165374d0 0.2057171933d0 O 0.5641503878d0 0.5641503878d0 0.2057171933d0 O 0.5891253880d0 0.4536415372d0 0.2800389435d0 O 0.4536415372d0 0.5891253880d0 0.2800389435d0 Sn 0.6318923132d0 0.4108746120d0 0.2057171933d0 Sn 0.7424011637d0 0.5213834626d0 0.2800389435d0 O 0.6996342386d0 0.4786165374d0 0.2057171933d0 O 0.7851680889d0 0.5641503878d0 0.2057171933d0 O 0.8101430891d0 0.4536415372d0 0.2800389435d0 O 0.6746592383d0 0.5891253880d0 0.2800389435d0 Sn 0.1898569109d0 0.6318923132d0 0.2057171933d0 Sn 0.3003657614d0 0.7424011637d0 0.2800389435d0 O 0.2575988363d0 0.6996342386d0 0.2057171933d0 O 0.3431326866d0 0.7851680889d0 0.2057171933d0 O 0.3681076868d0 0.6746592383d0 0.2800389435d0 O 0.2326238360d0 0.8101430891d0 0.2800389435d0 Sn 0.4108746120d0 0.6318923132d0 0.2057171933d0 Sn 0.5213834626d0 0.7424011637d0 0.2800389435d0 O 0.4786165374d0 0.6996342386d0 0.2057171933d0 O 0.5641503878d0 0.7851680889d0 0.2057171933d0 O 0.5891253880d0 0.6746592383d0 0.2800389435d0 O 0.4536415372d0 0.8101430891d0 0.2800389435d0 Sn 0.6318923132d0 0.6318923132d0 0.2057171933d0 Sn 0.7424011637d0 0.7424011637d0 0.2800389435d0 O 0.6996342386d0 0.6996342386d0 0.2057171933d0 O 0.7851680889d0 0.7851680889d0 0.2057171933d0 O 0.8101430891d0 0.6746592383d0 0.2800389435d0 O 0.6746592383d0 0.8101430891d0 0.2800389435d0 K_POINTS {gamma} CELL_PARAMETERS {alat} 1.000000000000d0 0.000000000000d0 0.000000000000d0 0.000000000000d0 1.000000000000d0 0.000000000000d0 0.000000000000d0 0.000000000000d0 0.485756136868d0 Kind Regards Habib Ullah Ph.D Student in Renewable Energy, Environment and Sustainability Institute, College of Engineering, Mathematics and Physical Science, University of Exeter, Penryn Campus, Penryn, TR10 9FE, UK Phone; +44 (0) 1326259467 Phone +44 (0) 7767153104 Email; hu...@exeter.ac.uk web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203 https://scholar.google.com/citations?hl=en&user=eZig2dcAAAAJ
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