On Fri, 2014-01-24 at 13:58 +0000, Hadi Arefi wrote: > celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!
it can, if ibrav=0. In that case, the length of the first lattice vector is the lattice parameter. P. > > > > > From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] > On Behalf Of Heng Luo > Sent: 23 January 2014 21:05 > To: pw_forum at pwscf.org > Subject: [Pw_forum] Question on SCF > > > > To whom it concerns, > > > > > > I am trying to use QuantumEspresso to do some geometry optimization > calculations. But my self-consistency does not converge. I have tried > your ideas in the official site, but it is still not working. Can you > give me some suggestion? > > > > > > Here is my input data: > > > > > > &control > > calculation = 'vc-relax' > > pseudo_dir = '/home/frankhen/espresso/pseudo/' > > restart_mode = 'from_scratch' > > prefix = 'sto', > > verbosity = 'high', > > / > > &system > > ibrav = 0 > > celldm(1) = 0 > > nat = 39, > > ntyp = 5, > > ecutwfc = 25.0, > > ecutrho = 250.0, > > occupations = 'smearing', > > degauss = 0.05, > > / > > &electrons > > conv_thr = 1.D-4, > > electron_maxstep = 10000, > > mixing_beta = 0.3, > > diagonalization = 'cg', > > / > > &ions > > / > > &CELL > > cell_dynamics = 'damp-w' , > > press = 0.00 , > > wmass = 0.00700000 > > / > > ATOMIC_SPECIES > > Fe 55.85 Fe.pbe-sp-van_ak.UPF > > Co 58.93 Co.pbe-sp-van.UPF > > La 138.91 La.pbe-nsp-van.UPF > > Sr 87.62 Sr.pbe-nsp-van.UPF > > O 15.9994 O.pbe-van_ak.UPF > > ATOMIC_POSITIONS > > Fe 0.5 0 0 1 1 1 > > Fe 0 0.5 0 1 1 1 > > Fe 0 0 0.5 1 1 1 > > Fe 0 0.5 0.5 1 1 1 > > Fe 0.5 0 0.5 1 1 1 > > Fe 0.5 0.5 0 1 1 1 > > Co 0 0 0 1 1 1 > > Co 0.5 0.5 0.5 1 1 1 > > La 0.25 0.25 0.25 1 1 1 > > La 0.25 0.75 0.25 1 1 1 > > La 0.25 0.25 0.75 1 1 1 > > La 0.75 0.25 0.75 1 1 1 > > La 0.75 0.75 0.25 1 1 1 > > La 0.75 0.75 0.75 1 1 1 > > Sr 0.75 0.25 0.25 1 1 1 > > Sr 0.25 0.75 0.75 1 1 1 > > O 0 0.25 0 1 1 1 > > O 0 0 0.25 1 1 1 > > O 0.75 0 0 1 1 1 > > O 0.5 0.25 0 1 1 1 > > O 0.5 0 0.25 1 1 1 > > O 0.25 0.5 0 1 1 1 > > O 0 0.75 0 1 1 1 > > O 0 0.5 0.25 1 1 1 > > O 0.25 0 0.5 1 1 1 > > O 0 0.25 0.5 1 1 1 > > O 0 0 0.75 1 1 1 > > O 0.25 0.5 0.5 1 1 1 > > O 0 0.75 0.5 1 1 1 > > O 0 0.5 0.75 1 1 1 > > O 0.75 0 0.5 1 1 1 > > O 0.5 0.25 0.5 1 1 1 > > O 0.5 0 0.75 1 1 1 > > O 0.75 0.5 0 1 1 1 > > O 0.5 0.75 0 1 1 1 > > O 0.5 0.5 0.25 1 1 1 > > O 0.75 0.5 0.5 1 1 1 > > O 0.5 0.75 0.5 1 1 1 > > O 0.5 0.5 0.75 1 1 1 > > K_POINTS {automatic} > > 2 2 2 0 0 0 > > CELL_PARAMETERS {angstrom} > > 14.74 0.0 0.0 > > 0.0 14.74 0.0 > > 0.0 0.0 14.74 > > > > Sincerely, > > Heng > > > > > > -- > > Heng Luo > > Ph.D candidate > > > Department of Mechanical Engineering > > > 15 Saint Mary's Street, Room 122 > > > Brookline, Ma 02446 > > > Boston University > > > > > > Office: 617-353-8469 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
