Dear all,
I tried to do DFT+U calculation on Ti-doped ZnO system. After 100 iterations, the calculation still didn't converge. I also have tried to increase my ecut_wfc, ecut_rho and k_points, but nothing change. Could anyone give me advice to solve this problem ? I attach my input file below. Best regards, ID. *** Iwan Darmadi ?Undergrad.Student - Department of Physics ?Universitas Indonesia ------------------------------------------- &CONTROL calculation = 'scf' , restart_mode = 'restart' , outdir = '/home/iwand_temp2/' , pseudo_dir = '/home/espresso-5.0/pseudo1/' , prefix = 'M1U' , wf_collect = .true., disk_io = 'high', / &SYSTEM ibrav = 4, A = 6.4010 , C = 10.4 , nat = 32, ntyp = 3, ecutwfc = 50. , ecutrho = 450. , occupations = 'smearing', smearing = 'mp', degauss = 0.02, lda_plus_u = .true., Hubbard_U(1) = 5.0 , Hubbard_U(2) = 1.0d-10 , Hubbard_U(3) = 3.0, / &ELECTRONS conv_thr = 1.d-4 , mixing_beta = 3.d-01, / ATOMIC_SPECIES Zn 65.40000 Zn.pbe-van.UPF O 16.00000 O.pbe-van_ak.UPF Ti 48.0 Ti.pbe-sp-van_ak.UPF ATOMIC_POSITIONS angstrom O -1.6002500000 2.7717143050 0.0000000000 Zn -1.6002500000 2.7717143050 1.9576958400 O -0.0000000110 1.8478095380 2.5813500000 Zn -0.0000000110 1.8478095380 4.5390458400 O -1.6002500000 2.7717143050 5.1627000000 Zn -1.6002500000 2.7717143050 7.1203958400 O -0.0000000110 1.8478095380 7.7440500000 Zn -0.0000000110 1.8478095380 9.7017458400 O -3.2005000000 5.5434286100 0.0000000000 Zn -3.2005000000 5.5434286100 1.9576958400 O -1.6002500110 4.6195238430 2.5813500000 Zn -1.6002500110 4.6195238430 4.5390458400 O -3.2005000000 5.5434286100 5.1627000000 Zn -3.2005000000 5.5434286100 7.1203958400 O -1.6002500110 4.6195238430 7.7440500000 Zn -1.6002500110 4.6195238430 9.7017458400 O 1.6002500000 2.7717143050 0.0000000000 Zn 1.6002500000 2.7717143050 1.9576958400 O 3.2004999890 1.8478095380 2.5813500000 Zn 3.2004999890 1.8478095380 4.5390458400 O 1.6002500000 2.7717143050 5.1627000000 Ti 1.6002500000 2.7717143050 7.1203958400 O 3.2004999890 1.8478095380 7.7440500000 Zn 3.2004999890 1.8478095380 9.7017458400 O 0.0000000000 5.5434286100 0.0000000000 Zn 0.0000000000 5.5434286100 1.9576958400 O 1.6002499890 4.6195238430 2.5813500000 Zn 1.6002499890 4.6195238430 4.5390458400 O 0.0000000000 5.5434286100 5.1627000000 Zn 0.0000000000 5.5434286100 7.1203958400 O 1.6002499890 4.6195238430 7.7440500000 Zn 1.6002499890 4.6195238430 9.7017458400 K_POINTS automatic 4 4 3 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121229/f10fbb94/attachment-0001.html
