Hi Franco, If you are doing surface then you'd better do Gamma point only (non-shifted). Also if there are magnetizations at all, you must not specify tot_magnetization = 0 . Try this first. If it doesn't work try using a smaller mix parameter. fzm
________________________________ De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Franco Bonaf? Envoy? : 4 juin 2013 14:37 ? : PWSCF Forum Objet : Re: [Pw_forum] SCF doesn't converge in charged supercell Hi Feng, It is non magnetic. I am using spin polarization because I am expecting localized states in the surface. The electronic structure of the the first scf calculation doesn't converge and by grep of total energy I don't really see any sign of convergence. Can it be just an issue with the k-points or is there anything else that is precluding convergence? Thanks. Franco. 2013/6/4 <feng.zimin at ireq.ca> Hi Franco, A few questions. Is it an antiferro system? Why do you think you need spin polarization for relaxation? Why do you shift the K points? Is it electronic structure or the atomic positions that are not converged? Are there any signs of convergence from the output? fzm ________________________________ De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Franco Bonaf? Envoy? : 4 juin 2013 13:45 ? : PWSCF Forum Objet : [Pw_forum] SCF doesn't converge in charged supercell Hi to all, I am trying to perform a relaxation in a charged cell and it reaches the maximun number of steps and doesn't achieve convergence. What am I doing wrong? Thanks in advance. Franco. Input script: &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/home/tmp' , pseudo_dir = '/home/pseudo/' , prefix = 'anath2oLi , etot_conv_thr = 1.0D-3 , forc_conv_thr = 1.0D-2 , / &SYSTEM ibrav = 0, celldm(1) = 19.3262367 , nat = 73 , ntyp = 4 , ecutwfc = 30. , ecutrho = 300. , tot_charge = 1.000000, occupations = 'smearing' , degauss = 0.03 , smearing = 'methfessel-paxton' , nspin = 2 , tot_magnetization = 0, / &ELECTRONS conv_thr = 1.0d-6 , mixing_mode = 'local-TF' , mixing_beta = 0.7 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , / CELL_PARAMETERS alat 1.010387266 0.000000000 0.000000000 0.000000000 0.709834502 0.000000000 0.000000000 0.000000000 2.151168486 ATOMIC_SPECIES O 15.99940 O.pbe-van_ak.UPF Ti 47.86700 Ti.pbe-sp-van_ak.UPF H 1.00794 H.pbe-van_ak.UPF Li 6.94100 Li.pbe-s-van_ak.UPF ATOMIC_POSITIONS angstrom ... K_POINTS automatic 1 1 1 1 1 1 -- Franco P. Bonaf? Chemistry Student Undergrad Research Assistant Department of Math & Physics National University of C?rdoba Argentina +57 9 0351 15 5472791 fbonafe at fcq.unc.edu.ar _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Franco P. Bonaf? Chemistry Student Undergrad Research Assistant Department of Math & Physics National University of C?rdoba Argentina +57 9 0351 15 5472791 fbonafe at fcq.unc.edu.ar -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130604/335d70a6/attachment.html
