Dear Jennifer, For that large supercell, I think gamma point is enough.
Bests On Mon, Mar 28, 2011 at 4:19 PM, Wohlwend, Jennifer L CTR USAF AFMC AFRL/RXBT <Jennifer.Wohlwend.ctr at wpafb.af.mil> wrote: > I?m trying to perform geometry optimization of some clusters and they are > running extremely slow. For example a TiO2 anatase cluster of only 12 atoms > has completed only a few self-consistent iterations after ~3 hours. I know I > must be doing something wrong but I?ve not been able to spot it yet. For the > TiO2 system, my input is as follows: > > &CONTROL > > ?????????????????????? title = Ti_relax , > > ???????????????? calculation = 'relax' , > > ??????????????? restart_mode = 'restart' , > > ????????????????????? outdir = './' , > > ????????????????????? wfcdir = './' , > > ????????????????? pseudo_dir = '/hafs15/jen7182/espresso/pseudo/' , > > ???????????????? lkpoint_dir = .true. , > > ?????????????? etot_conv_thr = 1.0D-6 , > > ?????????????? forc_conv_thr = 1.0D-6 , > > ?????????????????????? nstep = 120 , > > ???????????????????? tstress = .true. , > > ???????????????????? tprnfor = .true. , > > ????????????????????? lberry = .false. , > > ?/ > > ?&SYSTEM > > ?????????????????????? ibrav = 1, > > ?????????????????? celldm(1) = 50.0000000, > > ???????????????????????? nat = 12, > > ??????????????????????? ntyp = 2, > > ???????????????????? ecutwfc = 55 , > > ???????????????????? ecutrho = 500 , > > ???????????????? occupations = 'smearing' , > > ???????????????????? degauss = 0.02D0 , > > ??????????????????? smearing = 'methfessel-paxton' , > > ?/ > > ?&ELECTRONS > > ??????????????????? conv_thr = 1.D-8 , > > / > > ?&IONS > > ??????????????? ion_dynamics = 'bfgs' , > > ? pot_extrapolation = "second_order", > > ? wfc_extrapolation = "second_order", > > ?/ > > ATOMIC_SPECIES > > ??? Ti?? 47.87000? Ti.pw91-nsp-van.UPF > > 15.99960? O.pw91-van_ak.UPF > > ATOMIC_POSITIONS > > Ti????? 0.019646921155? -0.032104589149 0.072982942110 > > Ti????? -0.053021298671 0.015633269982? 0.132549510485 > > Ti????? 0.057125188587? 0.058771047647? 0.164020158511 > > Ti????? 0.110388124153? 0.105884441223? 0.244068937730 > > O?????? -0.023076017443 -0.044401500581 0.131365372724 > > O?????? 0.035579202732? -0.080351647885 0.029496520030 > > O?????? -0.037172544158 0.018329722652? 0.066778689936 > > O?????? 0.057973293750? 0.014983392566? 0.111654528302 > > O?????? -0.014261394120 0.057693305910? 0.168967680139 > > O?????? 0.116729745829? 0.144794684381? 0.294813978638 > > O?????? 0.083638150059? 0.040575025164? 0.225871612978 > > O?????? 0.091668444256? 0.117426432280? 0.178170567176 > > K_POINTS automatic > > 4 4 4?? 1 1 1 > > Any help would be greatly appreciated!! > > Thank you! > > Jennifer > > Jennifer L. Wohlwend, Ph.D. > > Thermal Sciences and Materials Branch > > Materials and Manufacturing Directorate > > Air Force Research Laboratory > > 2941 Hobson Way B654 R015 > > Wright Patterson Air Force Base, OH 45433-7750 > > Ctr: Universal Technology Corporation > > Phone: (937) 656-4918 > > Email: jennifer.wohlwend.ctr at wpafb.af.mil > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen
