<div dir="ltr"><div dir="ltr">On Wed, May 20, 2020 at 9:34 PM Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com">michal.krompiec@gmail.com</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I changed io_rho_xml.f90 so that if the kinetic energy density file isn't found, the array is set to 0:<br>[...]<br>
Now I can start a TB09 calculation from a PBE density, but still my test case diverges immediately (...)<br>
I would be very grateful for any suggestions.<br></blockquote><div><br></div><div>unfortunately I haven't any. <br></div><div><br></div><div>Paolo</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Best,<br>
Michal<br>
<br>
P.S. This is my input file:<br>
&CONTROL<br>
  calculation = "scf"<br>
  prefix    = "sic"<br>
/<br>
<br>
&SYSTEM<br>
  a      = 4.34800e+00<br>
  ibrav    = 1<br>
  ecutwfc     = 82<br>
  ecutrho     = 328<br>
  nat     = 8<br>
  ntyp    = 2<br>
  occupations = "fixed"<br>
input_dft='tb09'<br>
/<br>
&ELECTRONS<br>
  electron_maxstep = 1000<br>
  conv_thr     = 1e-10<br>
  mixing_mode   = 'plain'<br>
  mixing_beta   = 0.4<br>
 startingpot = 'file'<br>
 startingwfc = 'file'<br>
 diagonalization = 'cg'<br>
/<br>
<br>
K_POINTS automatic<br>
8 8 8Â Â 1 1 1<br>
<br>
ATOMIC_SPECIES<br>
Si   28.08500 Si.upf<br>
CÂ Â Â 12.01060Â C.upf<br>
<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
Si   0.000000  0.000000  0.000000<br>
Si   0.000000  2.174000  2.174000<br>
Si   2.174000  0.000000  2.174000<br>
Si   2.174000  2.174000  0.000000<br>
CÂ Â Â Â 1.087000Â Â 1.087000Â Â 1.087000<br>
CÂ Â Â Â 1.087000Â Â 3.261000Â Â 3.261000<br>
CÂ Â Â Â 3.261000Â Â 1.087000Â Â 3.261000<br>
CÂ Â Â Â 3.261000Â Â 3.261000Â Â 1.087000<br>
<br>
On Fri, 8 May 2020 at 09:39, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br>
><br>
> On Thu, May 7, 2020 at 10:33 PM Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</a>> wrote:<br>
><br>
>><br>
>>Â it was suggested to start from a density calculated with a different functional, but when I try to read in PBE density, it complains that it cannot read the kinetic energy file (which obviously cannot be there).<br>
><br>
><br>
> this can be easily changed, I think: just disable the check and set the kinetic energy density to zero<br>
><br>
>><br>
>> Should TPSS or SCAN pseudos work better (and where do I get them from)?<br>
><br>
><br>
> I don't think the problem is in the pseudos but in the nasty numerical behavior of meta-GGAs. See for instance here: <a href="https://gitlab.com/QEF/q-e/-/issues/32" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/-/issues/32</a>. Note that several bugs have been fixed in the development version.<br>
><br>
> Paolo<br>
><br>
>> Thanks,<br>
>> Michal Krompiec<br>
>> Merck KGaA<br>
>><br>
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><br>
><br>
><br>
> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>