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/20130604/91c96396/attachment.html
