<div dir="ltr"><div>By the way: in the provided input, eamp=0 implies "no electric field"<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jan 31, 2016 at 7:25 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Jaret<br>
Sometimes it happens that we simply do not have any useful answer...<br>
You are mixing an impressive amount of "non standard" DFT features<br>
like electric field, full DFT+U method, in a junction between strongly<br>
correlated, open-shell systems. If something goes wrong it is *very<br>
difficult* to say what! So try first "brute force":<br>
<br>
mixing_beta=0.02,<br>
electron_maxstep=1000<br>
<br>
If you still do not reach convergence, then start simplifying your<br>
system toward plain DFT. I do not know why you are using the sawtooth<br>
potential, but you could also flick through the documentation of all<br>
the assume_isolated='esm' cases. One of them might be useful to you,<br>
and the calculation are quite stable, at least in my experience.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Jaret Qi <<a href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>>:<br>
<br>
> Hello QE users,I am trying to apply saw-like electric field on a<br>
<span class="">> structure (input is given below), but it reached 500 step without<br>
> converging, I do not know if something wrong with the input file,<br>
> please take a look on the input: <br>
</span>> ---------------------------------------------------------------------part of<br>
<div><div class="h5">> the output: total energy = -3007.64456350 Ry<br>
> Harris-Foulkes estimate = -3007.64456538 Ry<br>
> estimated scf accuracy < 0.00002171 Ry<br>
><br>
> total magnetization = 0.39 Bohr mag/cell<br>
> absolute magnetization = 3.46 Bohr mag/cell<br>
><br>
> End of self-consistent calculation<br>
><br>
> convergence NOT achieved after 500 iterations: stopping<br>
> ---------------------------------------------------------------------<br>
> Input: &control<br>
> calculation = 'relax'<br>
> restart_mode = 'from_scratch'<br>
> pseudo_dir = './'<br>
> outdir = './'<br>
> nstep = 100 ,<br>
> tefield = .true.<br>
> dipfield = .true.<br>
> /<br>
> &system<br>
> ibrav=0<br>
> celldm(1)=7.540006694<br>
> nat=40<br>
> ntyp=7<br>
> ecutwfc = 30 ,<br>
> ecutrho=300<br>
> occupations='smearing'<br>
> degauss=0.02<br>
> nspin=2<br>
> starting_magnetization(2) = 1 <br>
> lda_plus_u = .true.<br>
> Hubbard_U(2)= 2<br>
> Hubbard_J0(2)=0.7<br>
> edir = 3<br>
> eamp = 0.00<br>
> emaxpos = 0.7<br>
> eopreg = 0.1<br>
> /<br>
> &electrons<br>
> mixing_beta=0.3,<br>
> electron_maxstep=500<br>
> /<br>
> &IONS<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> -------------------------------<br>
> ATOMIC_POSITIONS (alat)<br>
> La 0.001181668 0.001181668 6.050060401<br>
> Mn 0.469738707 0.469738707 6.565742621<br>
> O 0.469473688 0.469473688 6.085964317<br>
> O 0.468843692 0.000348383 6.538606525<br>
> O 0.000348383 0.468843692 6.538606525<br>
> Sr 0.001039864 0.001039864 7.064792061<br>
> Mn 0.469676094 0.469676094 7.557901982<br>
> O 0.469624727 0.469624727 7.056571078<br>
> O 0.468925802 0.000293611 7.575881614<br>
> O 0.000293611 0.468925802 7.575881614<br>
> La 0.000993325 0.000993325 8.089910079<br>
> Mn 0.469504247 0.469504247 8.593701257<br>
> O 0.469318550 0.469318550 8.039436909<br>
> O 0.469234084 0.000344639 8.527412698<br>
> O 0.000344639 0.469234084 8.527412698<br>
> Pb -0.014392827 -0.014392827 0.254329743 1 1 0<br>
> Ti 0.449335594 0.449335594 0.744524878 1 1 0<br>
> O 0.445630194 0.445630194 0.292667664 1 1 0<br>
> O 0.446866894 -0.020789811 0.782939868 1 1 0<br>
> O -0.020789811 0.446866894 0.782939868 1 1 0<br>
> Pb -0.016727738 -0.016727738 1.262175978<br>
> Ti 0.450604754 0.450604754 1.820354388<br>
> O 0.447848259 0.447848259 1.358571068<br>
> O 0.447194479 -0.020103191 1.926302938<br>
> O -0.020103191 0.447194479 1.926302938<br>
> Pb -0.006882381 -0.006882381 2.371864847<br>
> O 0.446926722 0.446926722 2.551971810<br>
> O 0.468151164 -0.002813857 3.241466866<br>
> O -0.002813857 0.468151164 3.241466866<br>
> Pb -0.004895228 -0.004895228 3.694395477<br>
> Ti 0.469851616 0.469851616 4.313940138<br>
> O 0.470070311 0.470070311 3.861981065<br>
> O 0.469479771 0.000630908 4.426237872<br>
> O 0.000630908 0.469479771 4.426237872<br>
> Pb 0.002684401 0.002684401 4.871067455<br>
> Ti 0.470100084 0.470100084 5.489734431<br>
> O 0.469191796 0.469191796 5.033815628<br>
> O 0.469294913 0.000554244 5.600299218<br>
> O 0.000554244 0.469294913 5.600299218<br>
> Zr 0.464031631 0.464031631 3.060505444<br>
> K_POINTS {automatic}<br>
> 6 6 1 0 0 0<br>
><br>
> CELL_PARAMETERS alat<br>
> 0.937980317 -0.000009219 -0.000131497<br>
> -0.000009219 0.937980317 -0.000131497<br>
> -0.001221078 -0.001221078 15.641997242<br>
><br>
><br>
> --------------------------thank youJaret, QiASU<br>
<br>
<br>
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<br>
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