By the way: in the provided input, eamp=0 implies "no electric field"
Paolo On Sun, Jan 31, 2016 at 7:25 PM, Giuseppe Mattioli < [email protected]> wrote: > > Dear Jaret > Sometimes it happens that we simply do not have any useful answer... > You are mixing an impressive amount of "non standard" DFT features > like electric field, full DFT+U method, in a junction between strongly > correlated, open-shell systems. If something goes wrong it is *very > difficult* to say what! So try first "brute force": > > mixing_beta=0.02, > electron_maxstep=1000 > > If you still do not reach convergence, then start simplifying your > system toward plain DFT. I do not know why you are using the sawtooth > potential, but you could also flick through the documentation of all > the assume_isolated='esm' cases. One of them might be useful to you, > and the calculation are quite stable, at least in my experience. > HTH > Giuseppe > > Quoting Jaret Qi <[email protected]>: > > > Hello QE users,I am trying to apply saw-like electric field on a > > structure (input is given below), but it reached 500 step without > > converging, I do not know if something wrong with the input file, > > please take a look on the input: > > > ---------------------------------------------------------------------part of > > the output: total energy = -3007.64456350 Ry > > Harris-Foulkes estimate = -3007.64456538 Ry > > estimated scf accuracy < 0.00002171 Ry > > > > total magnetization = 0.39 Bohr mag/cell > > absolute magnetization = 3.46 Bohr mag/cell > > > > End of self-consistent calculation > > > > convergence NOT achieved after 500 iterations: stopping > > --------------------------------------------------------------------- > > Input: &control > > calculation = 'relax' > > restart_mode = 'from_scratch' > > pseudo_dir = './' > > outdir = './' > > nstep = 100 , > > tefield = .true. > > dipfield = .true. > > / > > &system > > ibrav=0 > > celldm(1)=7.540006694 > > nat=40 > > ntyp=7 > > ecutwfc = 30 , > > ecutrho=300 > > occupations='smearing' > > degauss=0.02 > > nspin=2 > > starting_magnetization(2) = 1 > > lda_plus_u = .true. > > Hubbard_U(2)= 2 > > Hubbard_J0(2)=0.7 > > edir = 3 > > eamp = 0.00 > > emaxpos = 0.7 > > eopreg = 0.1 > > / > > &electrons > > mixing_beta=0.3, > > electron_maxstep=500 > > / > > &IONS > > / > > > > ATOMIC_SPECIES > > ------------------------------- > > ATOMIC_POSITIONS (alat) > > La 0.001181668 0.001181668 6.050060401 > > Mn 0.469738707 0.469738707 6.565742621 > > O 0.469473688 0.469473688 6.085964317 > > O 0.468843692 0.000348383 6.538606525 > > O 0.000348383 0.468843692 6.538606525 > > Sr 0.001039864 0.001039864 7.064792061 > > Mn 0.469676094 0.469676094 7.557901982 > > O 0.469624727 0.469624727 7.056571078 > > O 0.468925802 0.000293611 7.575881614 > > O 0.000293611 0.468925802 7.575881614 > > La 0.000993325 0.000993325 8.089910079 > > Mn 0.469504247 0.469504247 8.593701257 > > O 0.469318550 0.469318550 8.039436909 > > O 0.469234084 0.000344639 8.527412698 > > O 0.000344639 0.469234084 8.527412698 > > Pb -0.014392827 -0.014392827 0.254329743 1 1 0 > > Ti 0.449335594 0.449335594 0.744524878 1 1 0 > > O 0.445630194 0.445630194 0.292667664 1 1 0 > > O 0.446866894 -0.020789811 0.782939868 1 1 0 > > O -0.020789811 0.446866894 0.782939868 1 1 0 > > Pb -0.016727738 -0.016727738 1.262175978 > > Ti 0.450604754 0.450604754 1.820354388 > > O 0.447848259 0.447848259 1.358571068 > > O 0.447194479 -0.020103191 1.926302938 > > O -0.020103191 0.447194479 1.926302938 > > Pb -0.006882381 -0.006882381 2.371864847 > > O 0.446926722 0.446926722 2.551971810 > > O 0.468151164 -0.002813857 3.241466866 > > O -0.002813857 0.468151164 3.241466866 > > Pb -0.004895228 -0.004895228 3.694395477 > > Ti 0.469851616 0.469851616 4.313940138 > > O 0.470070311 0.470070311 3.861981065 > > O 0.469479771 0.000630908 4.426237872 > > O 0.000630908 0.469479771 4.426237872 > > Pb 0.002684401 0.002684401 4.871067455 > > Ti 0.470100084 0.470100084 5.489734431 > > O 0.469191796 0.469191796 5.033815628 > > O 0.469294913 0.000554244 5.600299218 > > O 0.000554244 0.469294913 5.600299218 > > Zr 0.464031631 0.464031631 3.060505444 > > K_POINTS {automatic} > > 6 6 1 0 0 0 > > > > CELL_PARAMETERS alat > > 0.937980317 -0.000009219 -0.000131497 > > -0.000009219 0.937980317 -0.000131497 > > -0.001221078 -0.001221078 15.641997242 > > > > > > --------------------------thank youJaret, QiASU > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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