[Pw_forum] E-field: please any response!
Paolo Giannozzi
p.giannozzi at gmail.com
Sun Jan 31 21:03:08 CET 2016
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 <
giuseppe.mattioli at ism.cnr.it> 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 <jaretqi at 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
>
>
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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
> E-mail: <giuseppe.mattioli at ism.cnr.it>
> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
> ResearcherID: F-6308-2012
>
>
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--
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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