etot_conv_thr = 0.0001 forc_conv_thr = 0.001 These two values are only used for "relax" calculations, they do no harm but they are not needed.
ibrav=0 celldm(1)=1.889726 You can use the keyword "ANGSTROM" after CELL_PARAMETERS instead of this hack. ecutwfc= 60, ecutrho= 480, You are using norm-conserving pseudopotentials, no point in setting ecutrho any higher than the default value (4*ecutwfc) occupations='smearing', smearing='gauss', degauss=0.000000001, I do not undertsand this part: if your system is insulator do not use smearing (i.e.e occupations="fixed", aka the default). If it is a metal use a real smearing (~0.01-0.02) and test convergence wrt the number of k-points. starting_magnetization(1)= 0.6, starting_magnetization(2)= 0, starting_magnetization(3)= 1, nspin= 2, lda_plus_U=.true., Hubbard_U(1)=5, Does your calculation converge without lda+u? wmass = 0.004, wmass is not used by bfgs K_POINTS automatic 2 2 2 0 0 0 You will need many many many more k-points woith the very small smearing you have used.. Unless your material is insulator. CELL_PARAMETERS 15.27919160755835 0.00000000000000 0.00000000000000 0.00000000000000 15.27919160755835 0.00000000000000 0.00000000000000 0.00000000000000 15.27919160755835 Use : CELL_PARAMETER ANGTROM HTH On 12/05/15 08:09, Winfred Mulwa wrote: > Dear all, > I am running an scf calculation on the attached input file, but its > not converging even after changing several parameters. > Please somebody help me to identify the problem. > Regards > Mulwa Winfred. > D Phil Student, Computational Material Science Group, > University of the Free State - QwaQwa, > South Africa. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cx 05 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum