<div dir="ltr">Dear users,<div>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</div><div><br>&CONTROL<br> calculation = 'vc-relax',<br> restart_mode = 'from_scratch',<br> title = 'Fe2O3',<br> prefix = 'Fe2O3',<br> outdir = './tmp_Fe2O3_rhom_scf_1',<br> pseudo_dir = '.',<br> forc_conv_thr = 1.0D-5,<br> tprnfor = .true.,<br> tstress = .true.<br> verbosity = 'high'<br> wf_collect = .true.,<br> nstep = 1000,<br>/<br><br>&SYSTEM<br> ibrav=5,<br> celldm(1)=10.2528224724d0, celldm(4)=0.5694631780d0,<br> nat=10,<br> ntyp=5,<br> ecutwfc = 80,<br> ecutrho = 640,<br> occupations='smearing'<br> smearing='fd'<br> degauss= 0.005,<br> nspin=2,<br> starting_magnetization(1)= 0.0,<br> starting_magnetization(2) = 1.0,<br> starting_magnetization(3) = -1.0,<br> starting_magnetization(4) = -1.0,<br> starting_magnetization(5) = 1.0,<br> lda_plus_u = .true.<br> Hubbard_U(2) = 3.8<br> Hubbard_U(3) = 3.8<br> Hubbard_U(4) = 3.8<br> Hubbard_U(5) = 3.8<br>/<br><br>&ELECTRONS<br> mixing_beta = 0.2,<br> conv_thr = 1.0D-6,<br>electron_maxstep=1000,<br>/<br> &ions<br> /<br> <br> &cell<br>/<br><br>ATOMIC_SPECIES<br> O 15.999400d0 O.pw91-n-rrkjus_psl.1.0.0.UPF<br> Fe1 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br> Fe2 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br> Fe3 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br> Fe4 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS {crystal}<br> O 0.9444650930d0 0.5556659533d0 0.2500659533d0<br> O 0.2500650930d0 0.9444659533d0 0.5556659533d0<br> O 0.0557952789d0 0.4445978598d0 0.7501978598d0<br> O 0.4445952789d0 0.7501978598d0 0.0557978598d0<br> O 0.5556650930d0 0.2500659533d0 0.9444659533d0<br> O 0.7501952789d0 0.0557978598d0 0.4445978598d0<br> Fe1 0.1446976654d0 0.1446981632d0 0.1446981632d0<br> Fe2 0.6448278513d0 0.6448300697d0 0.6448300697d0<br> Fe3 0.3554325205d0 0.3554337433d0 0.3554337433d0<br> Fe4 0.8555627065d0 0.8555656499d0 0.8555656499d0<br><br>K_POINTS {automatic}<br> 8 8 8 0 0 0<br><br><br></div><div>Has anyone ever tried relaxing the structure before and faced a similar situation?</div><div>What is the best possible solution if the system doesn't show a smooth convergence.</div><div>Looking forward to a reply.</div><div><span style="font-family:arial,helvetica,sans-serif"><br></span></div><div><span style="font-family:arial,helvetica,sans-serif">Thanks and Regards</span><br></div><div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="background-color:rgb(51,204,255)"><font size="2" face="arial, helvetica, sans-serif"><span style="background-color:rgb(255,255,255)">Anuja Chanana</span></font></span><div><br></div></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="mt-signature">
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