On 04/28/2014 10:52 AM, Junxiang Chen wrote: > > Input file (O) almost the same as O2 > > / > > &SYSTEM > > ibrav = 12, > > celldm(1) = 16.0348541363689, > > celldm(2) = 1.52752767, > > celldm(3) = 2.665651575, > > celldm(4) = -0.3273333438252, > > nat = 1, > > ntyp = 1, > > ecutwfc = 45, > > ecutrho = 400, > > occupations = 'smearing' , > > degauss = 0.01, > > smearing = 'methfessel-paxton' , > > nspin = 2, > > starting_magnetization(1) = 1, > > / > > &ELECTRONS > > electron_maxstep = 200, > > conv_thr = 1.D-6, > > mixing_beta = 0.4, > > mixing_mode = 'local-TF' , > > / > > &IONS > > ion_dynamics = 'bfgs' , > > / > > ATOMIC_SPECIES > > O 15.9994 O.pbe-rrkjus.UPF > > ATOMIC_POSITIONS crystal > > O 0.217969593 0.389882242 0.401960243 > > K_POINTS automatic > > 5 5 2 0 0 0 >
Sorry, I only just noticed the K_POINT... why are you using anything different from Gamma? This is supposed to be an isolated system, isn't it? -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www-int.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/7f0d0c77/attachment.html
