<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">A possibility would be to hack the functional, and gradually “switch on” the TB09 functional starting from PBE: something like FUNCT[alpha] = alpha*TB09 + (1-alpha)PBE, but this, of course, requires some coding … SB<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 21 May 2020, at 08:46, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div dir="ltr" class="">On Wed, May 20, 2020 at 9:34 PM Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" class="">michal.krompiec@gmail.com</a>> wrote:<br class=""></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 class="">[...]<br class="">
Now I can start a TB09 calculation from a PBE density, but still my test case diverges immediately (...)<br class="">
I would be very grateful for any suggestions.<br class=""></blockquote><div class=""><br class=""></div><div class="">unfortunately I haven't any. <br class=""></div><div class=""><br class=""></div><div class="">Paolo</div><div class=""><br class=""></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 class="">
Michal<br class="">
<br class="">
P.S. This is my input file:<br class="">
&CONTROL<br class="">
calculation = "scf"<br class="">
prefix = "sic"<br class="">
/<br class="">
<br class="">
&SYSTEM<br class="">
a = 4.34800e+00<br class="">
ibrav = 1<br class="">
ecutwfc = 82<br class="">
ecutrho = 328<br class="">
nat = 8<br class="">
ntyp = 2<br class="">
occupations = "fixed"<br class="">
input_dft='tb09'<br class="">
/<br class="">
&ELECTRONS<br class="">
electron_maxstep = 1000<br class="">
conv_thr = 1e-10<br class="">
mixing_mode = 'plain'<br class="">
mixing_beta = 0.4<br class="">
startingpot = 'file'<br class="">
startingwfc = 'file'<br class="">
diagonalization = 'cg'<br class="">
/<br class="">
<br class="">
K_POINTS automatic<br class="">
8 8 8 1 1 1<br class="">
<br class="">
ATOMIC_SPECIES<br class="">
Si 28.08500 Si.upf<br class="">
C 12.01060 C.upf<br class="">
<br class="">
<br class="">
ATOMIC_POSITIONS {angstrom}<br class="">
Si 0.000000 0.000000 0.000000<br class="">
Si 0.000000 2.174000 2.174000<br class="">
Si 2.174000 0.000000 2.174000<br class="">
Si 2.174000 2.174000 0.000000<br class="">
C 1.087000 1.087000 1.087000<br class="">
C 1.087000 3.261000 3.261000<br class="">
C 3.261000 1.087000 3.261000<br class="">
C 3.261000 3.261000 1.087000<br class="">
<br class="">
On Fri, 8 May 2020 at 09:39, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank" class="">p.giannozzi@gmail.com</a>> wrote:<br class="">
><br class="">
> On Thu, May 7, 2020 at 10:33 PM Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank" class="">michal.krompiec@gmail.com</a>> wrote:<br class="">
><br class="">
>><br class="">
>> 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 class="">
><br class="">
><br class="">
> this can be easily changed, I think: just disable the check and set the kinetic energy density to zero<br class="">
><br class="">
>><br class="">
>> Should TPSS or SCAN pseudos work better (and where do I get them from)?<br class="">
><br class="">
><br class="">
> 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" class="">https://gitlab.com/QEF/q-e/-/issues/32</a>. Note that several bugs have been fixed in the development version.<br class="">
><br class="">
> Paolo<br class="">
><br class="">
>> Thanks,<br class="">
>> Michal Krompiec<br class="">
>> Merck KGaA<br class="">
>><br class="">
>> _______________________________________________<br class="">
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class="">
><br class="">
><br class="">
><br class="">
> --<br class="">
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">
> Phone +39-0432-558216, fax +39-0432-558222<br class="">
><br class="">
> _______________________________________________<br class="">
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
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</blockquote></div><br clear="all" class=""><br class="">-- <br class=""><div dir="ltr" class="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">Phone +39-0432-558216, fax +39-0432-558222<br class=""><br class=""></div></div></div></div></div></div>
_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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