Hello, It seems that the answer is in the error message: you cannot combine structural optimization with full LDA+U. And as far I know, it is also true for optimization + SOC: they are NOT compatible. So you should better first optimize your structure with a "standard" method and then switch on LDA+U and SOC.
HTH pascal Shahid Sattar <sattar28 at hotmail.com> wrote:Dear QE Fellows, I am trying to apply LDA+U+SOC Scheme on Mn-doped silicon system (Magnetism is also incorporated).?I am using version espresso-5.0.2.?After running till first scf cycle (couple of?iterations), when it comes to write the forces acting and coordinates of relaxed system, the calculation is crashed with the following error: ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ? ? ?Error in routine force_hub (1): ? ? ? forces in full LDA+U scheme are not yet implemented ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ? ? ?stopping ... ....... Can somebody check the input and suggest some solution?? Thank you in advance. Below is the input: ----------------------------------------------------------------------------- &control ? ? calculation='relax', ? ? restart_mode='from_scratch', ? ? prefix='sil', ? ?! verbosity='high', ? ?! tprnfor=.true. ? ? pseudo_dir = '/home/sattar', ? ? etot_conv_thr=1.0d-4, ? ? ? ? ? ! Total Energy conf. for ionic min. ? ? forc_conv_thr=1.0d-3, ? ? ? ? ? ! Force conv for ion min. ? ?! tstress=.true. ? ? nstep=150, ? ? outdir='tmp/', ?/ &system ? ? ibrav = 4, ? ? a=15.44, b=15.44, c=25, ? ? cosab=-0.5, cosbc=0.0, cosac=0.0 ? ? nat=34, ntyp= 3, ? ? ecutwfc = 40,ecutrho=350, ? ? occupations='smearing', smearing='fd', degauss=0.01 ? ? nspin =4, ? ? starting_magnetization(1)= 0.0 ? ? starting_magnetization(2)= 0.5 ? ? lda_plus_u = .true. ? ? lda_plus_u_kind = 1 ? ? lspinorb=.true., ? ? noncolin=.true., ? ? Hubbard_U(2) = 4.0, ? ? Hubbard_J=0.0 ? ? nosym = .FALSE. ?/ ?&electrons ? ? mixing_beta = 0.3, ? ? conv_thr = ?1.0d-7, ? ? electron_maxstep=300, ?/ &CELL ? ? cell_dynamics='bfgs', ?/ &IONS ? ? ion_dynamics='bfgs', / ATOMIC_SPECIES Si ?28.086 ?Si.pbe-n-rrkjus_psl.0.1.UPF Mn 54.938 ?Mn.rel-pbe-spn-rrkjus_psl.0.2.3.UPF ATOMIC_POSITIONS (angstrom) Si .... Mn .... ;;; ;;; ;;; ;;; ;;; K_POINTS AUTOMATIC 4 4 1 0 0 0 -------------------------------------------------------------------------------- --? Kind Regards, *Shahid Sattar* Ph. D. Student Material Science and Engineering (MSE) KAUST _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >----------------- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.boulet at univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140227/aeb98abb/attachment.html
