Dear users, I am trying to relax the bulk structure of alpha-Fe2O3 in the rhombohedral crystal structure. The ground state is +--+. However, the crystal lattice doesn't relax and the total energy values keep fluctuating rather than showing any convergence. The following is the input file
&CONTROL calculation = 'vc-relax', restart_mode = 'from_scratch', title = 'Fe2O3', prefix = 'Fe2O3', outdir = './tmp_Fe2O3_rhom_scf_1', pseudo_dir = '.', forc_conv_thr = 1.0D-5, tprnfor = .true., tstress = .true. verbosity = 'high' wf_collect = .true., nstep = 1000, / &SYSTEM ibrav=5, celldm(1)=10.2528224724d0, celldm(4)=0.5694631780d0, nat=10, ntyp=5, ecutwfc = 80, ecutrho = 640, occupations='smearing' smearing='fd' degauss= 0.005, nspin=2, starting_magnetization(1)= 0.0, starting_magnetization(2) = 1.0, starting_magnetization(3) = -1.0, starting_magnetization(4) = -1.0, starting_magnetization(5) = 1.0, lda_plus_u = .true. Hubbard_U(2) = 3.8 Hubbard_U(3) = 3.8 Hubbard_U(4) = 3.8 Hubbard_U(5) = 3.8 / &ELECTRONS mixing_beta = 0.2, conv_thr = 1.0D-6, electron_maxstep=1000, / &ions / &cell / ATOMIC_SPECIES O 15.999400d0 O.pw91-n-rrkjus_psl.1.0.0.UPF Fe1 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF Fe2 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF Fe3 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF Fe4 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} O 0.9444650930d0 0.5556659533d0 0.2500659533d0 O 0.2500650930d0 0.9444659533d0 0.5556659533d0 O 0.0557952789d0 0.4445978598d0 0.7501978598d0 O 0.4445952789d0 0.7501978598d0 0.0557978598d0 O 0.5556650930d0 0.2500659533d0 0.9444659533d0 O 0.7501952789d0 0.0557978598d0 0.4445978598d0 Fe1 0.1446976654d0 0.1446981632d0 0.1446981632d0 Fe2 0.6448278513d0 0.6448300697d0 0.6448300697d0 Fe3 0.3554325205d0 0.3554337433d0 0.3554337433d0 Fe4 0.8555627065d0 0.8555656499d0 0.8555656499d0 K_POINTS {automatic} 8 8 8 0 0 0 Has anyone ever tried relaxing the structure before and faced a similar situation? What is the best possible solution if the system doesn't show a smooth convergence. Looking forward to a reply. Thanks and Regards Anuja Chanana [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 07/28/19, 09:35:20 PM
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