Dear User: I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it cannot converged.
I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or plain), diagonalization (david or cg) and mixing_beta (0.3, 0.7), but it always not converged. The SCF input is: &control calculation = 'scf' prefix = 'Sr2MnMoO6' restart_mode = 'from_scratch' pseudo_dir = '/' outdir = '/' / &system ibrav = 1 celldm(1) = 15.27295 nat = 40 ntyp = 4 ecutwfc = 50 ecutrho = 600 occupations = 'smearing' smearing = 'mp' degauss = 0.01 lda_plus_u = .true. Hubbard_U(2) = 4.0 / &electrons conv_thr = 1e-8 mixing_mode = 'TF' mixing_beta = 0.7 diagonalization = 'david' / ATOMIC_SPECIES Sr 87.620 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF Mn 54.938 Mn.pbe-spn-kjpaw_psl.1.0.0.UPF Mo 95.960 Mo.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) Sr 0.0000 0.0000 0.0000 Sr 0.5000 0.0000 0.0000 Sr 0.0000 0.5000 0.0000 Sr 0.5000 0.5000 0.0000 Sr 0.0000 0.0000 0.5000 Sr 0.5000 0.0000 0.5000 Sr 0.0000 0.5000 0.5000 Sr 0.5000 0.5000 0.5000 Mn 0.2500 0.2500 0.2500 Mo 0.7500 0.2500 0.2500 Mo 0.2500 0.7500 0.2500 Mn 0.7500 0.7500 0.2500 Mo 0.2500 0.2500 0.7500 Mn 0.7500 0.2500 0.7500 Mn 0.2500 0.7500 0.7500 Mo 0.7500 0.7500 0.7500 O 0.2500 -0.0140 0.2500 O -0.0140 0.2500 0.2500 O 0.2500 0.2500 -0.0140 O 0.7500 0.0140 0.2500 O 0.5140 0.2500 0.2500 O 0.7500 0.2500 0.0140 O 0.2500 0.5140 0.2500 O 0.0140 0.7500 0.2500 O 0.2500 0.7500 0.0140 O 0.7500 0.4860 0.2500 O 0.4860 0.7500 0.2500 O 0.7500 0.7500 -0.0140 O 0.2500 0.0140 0.7500 O 0.0140 0.2500 0.7500 O 0.2500 0.2500 0.5140 O 0.7500 -0.0140 0.7500 O 0.4860 0.2500 0.7500 O 0.7500 0.2500 0.4860 O 0.2500 0.4860 0.7500 O -0.0140 0.7500 0.7500 O 0.2500 0.7500 0.4860 O 0.7500 0.5140 0.7500 O 0.5140 0.7500 0.7500 O 0.7500 0.7500 0.5140 K_POINTS (automatic) 4 4 4 1 1 1 Thanks in advance for your suggestions. Best regards, Shuai Zhao -- PhD candidate Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
