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 <jare...@yahoo.com>: > 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: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum