celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!
From: pw_forum-bounces at pwscf.org [mailto:[email protected]] 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140124/e35b0ab4/attachment.html
