Dear Paresh, Basically, the ESM method is completely independent with spin polarization and LDA+U, you can probably use those switches with the ESM.
Since the convergence problem with the ESM is frequently coming from the atomic position. Could you attach the whole input file? Best regards, Minoru ------------------------------------------------------------- Minoru Otani Nanomaterials Research Institute (NRI), National Institute of Advanced Industrial Science and Technology (AIST) e-mail：[email protected] Phone : +81-29-861-5202 ------------------------------------------------------------- On Oct 9, 2015, at 9:27 PM, paresh rout <[email protected]> wrote: > Dear all, > I am facing scf convergence problem while doing a calculation on a slab > interface by using esm_bc=bc2 .The scf does not converge after 100 iteration > .I have given 14 angstrom vacuum in my slab. Here I am providing my input > file details. Kindly correct me if something needs to be changed . I have > also played with mixing beta and degauss value but nothing improved. Any help > would be highly appreciated. > > &control > calculation = 'scf' > restart_mode='from_scratch', > wf_collect=.true. > prefix='AFM' > ! tstress = .true.&control > calculation = 'scf' > restart_mode='from_scratch', > wf_collect=.true. > prefix='CRO-CMO-AFM' > ! tstress = .true. > ! tprnfor = .true. > etot_conv_thr = 1.0E-8 > forc_conv_thr = 1.0E-5 > ! nstep=400 > ! dt=5.D0 > max_seconds =86000 > outdir = '/scratch/vardha/my_scratch/tmp_CRO-CMO_AFM_84/' > pseudo_dir = '/home1/vardha/PSEUDO/' > ! tefield=.true., > ! dipfield=.true., > > / > &system > ibrav=0, > celldm(1)=10.43601926 > ! celldm(2)=1.0, > ! celldm(3)=5.4902631 > nat=84, > ntyp=6, > ecutwfc =65.0, > ecutrho =640, > nspin = 2 > ! nosym=.true. > ! edir=3 > ! eamp=0.00 > ! emaxpos=0.82 > ! eopreg =0.045 > assume_isolated='esm' > esm_bc='bc2' > esm_w=9.45 !If assume_isolated = 'esm', > determines the position offset > esm_nfit=4 > ! esm_efield=0.d0 > starting_magnetization(1) = 0.0 > starting_magnetization(2) = 0.0 > starting_magnetization(3) = 0.5 > starting_magnetization(4) =-0.5 > occupations="smearing" > smearing="mv" > degauss=0.03 > lda_plus_u = .true. > lda_plus_u_kind=0 > Hubbard_U(1)= 1.d-10 > ! Hubbard_J(1,1)=1.0 > Hubbard_U(2)= 1.d-10 > Hubbard_U(3)= 1.d-10 > Hubbard_U(4)= 1.d-10 > ! Hubbard_J(1,2)=1.0, > > / > &electrons > mixing_mode = 'local-TF' > ! diago_full_acc=.true. > electron_maxstep=110 > mixing_beta = 0.3 > ! startingpot='file' > conv_thr = 1.0d-9 > diagonalization="david" > / > !&IONS > !ion_dynamics='bfgs', > / > !&CELL > ! cell_dynamics='bfgs', > ! press=0.00, > / > CELL_PARAMETERS (alat) > 1.000000 0.000000 0.000000 > 0.000000 1.000000 0.000000 > 0.000000 0.000000 8.025345273 > > ! tprnfor = .true. > etot_conv_thr = 1.0E-8 > forc_conv_thr = 1.0E-5 > ! nstep=400 > ! dt=5.D0 > max_seconds =86000 > outdir = '/scratch//my_scratch/tmp_AFM_84/' > pseudo_dir = '/home1/PSEUDO/' > ! tefield=.true., > ! dipfield=.true., > > / > &system > ibrav=0, > celldm(1)=10.43601926 > ! celldm(2)=1.0, > ! celldm(3)=5.4902631 > nat=84, > ntyp=6, > ecutwfc =65.0, > ecutrho =640, > nspin = 2 > ! nosym=.true. > assume_isolated='esm' > esm_bc='bc2' > esm_w=9.45 ! (5 angstrom) > esm_nfit=4 > ! esm_efield=0.d0 > starting_magnetization(1) = 0.0 > starting_magnetization(2) = 0.0 > starting_magnetization(3) = 0.5 > starting_magnetization(4) =-0.5 > occupations="smearing" > smearing="mv" > degauss=0.03 > lda_plus_u = .true. > lda_plus_u_kind=0 > Hubbard_U(1)= 1.d-10 > ! Hubbard_J(1,1)=1.0 > Hubbard_U(2)= 1.d-10 > Hubbard_U(3)= 1.d-10 > Hubbard_U(4)= 1.d-10 > ! Hubbard_J(1,2)=1.0, > > / > &electrons > mixing_mode = 'local-TF' > ! diago_full_acc=.true. > electron_maxstep=110 > mixing_beta = 0.3 > ! startingpot='file' > conv_thr = 1.0d-9 > diagonalization="david" > / > !&IONS > !ion_dynamics='bfgs', > / > !&CELL > ! cell_dynamics='bfgs', > ! press=0.00, > / > CELL_PARAMETERS (alat) > 1.000000 0.000000 0.000000 > 0.000000 1.000000 0.000000 > 0.000000 0.000000 8.025345273 > > Kind Regards > Paresh Chandra Rout > Research Scholar > INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
