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
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