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
--
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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
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ResearcherID: F-6308-2012
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