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<p>Hi,<br>
</p>
<p>Are there plans to implement in qe any meta-GGA (or at least
rvv10-scan) for the spin-polarized case?</p>
<p>José Carlos<br>
</p>
<div class="moz-cite-prefix">El 26/04/2019 a las 22:12, Paolo
Giannozzi escribió:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCtgbfr9JQ4X9Q2Ac5246Vwso86r9h7G4mGgPmczaiywwg@mail.gmail.com">
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<div>Correcting myself: stress for meta-GGA is implemented, but
only in the spin-unpolarized case</div>
<div><br>
</div>
<div>Paolo<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Apr 25, 2019 at 8:48
AM Paolo Giannozzi <<a
href="mailto:p.giannozzi@gmail.com" moz-do-not-send="true">p.giannozzi@gmail.com</a>>
wrote:<br>
</div>
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0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
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<div dir="ltr">
<div>I am not sure that the calculation of stress is
implemented with meta-GGA.</div>
<div><br>
</div>
<div>SCAN behaves better than other meta-GGA, but still
it is numerically unstable. See for instance here: <a
href="https://gitlab.com/QEF/q-e/issues/32"
target="_blank" moz-do-not-send="true">https://gitlab.com/QEF/q-e/issues/32</a>.
Before trying difficult calculations with SCAN you
should verify whether you can do simple ones.</div>
<div><br>
</div>
<div>Paolo</div>
<div><br>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sat, Apr 20, 2019 at
3:33 AM Giovani Rech <<a
href="mailto:gio.pi.rech@gmail.com" target="_blank"
moz-do-not-send="true">gio.pi.rech@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
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<div style="font-family:"trebuchet
ms",sans-serif;font-size:small">Hello all,</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br>
</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small">Have anyone
tried structure optimization using rvv10-scan?</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br>
</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small">I'm trying to
optimize a structure (graphite) at 0.0 kbar taking
into account van der Waals interactions. For such,
I'm using the SCAN+rVV10 by setting "input_dft =
'rvv10-scan'". What I'm getting as a result makes
no sense, with unreasonable pressures. Here's a
plot of the pressure and volume as a function of
optimization step:</div>
<div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small">
<div><img
src="cid:part4.EF884A01.96332E57@icp.csic.es"
alt="image.png" class="" width="562"
height="213"><br>
</div>
</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br>
</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small">When I got
this values I was using version 6.4.0 and then
tried again with 6.3 and finally with the latest
version, 6.4.1, and got the same values (plotted
above). Here's the input that I used:</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br>
</div>
</div>
</div>
<blockquote style="margin:0px 0px 0px
40px;border:medium none;padding:0px">
<div>
<div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><font
face="monospace, monospace">&CONTROL<br>
</font><font face="monospace, monospace">
title =
"graphite_rvv10_vcrelax" ,<br>
</font><font face="monospace, monospace">
calculation = 'vc-relax' ,<br>
</font><font face="monospace, monospace">
restart_mode = "from_scratch" ,<br>
</font><font face="monospace, monospace">
outdir = "./" ,<br>
</font><font face="monospace, monospace">
pseudo_dir =
"/home/giovani/graphite/pseudo" ,<br>
</font><font face="monospace, monospace">
prefix = "gC" ,<br>
</font><font face="monospace, monospace">
disk_io = 'default' ,<br>
</font><font face="monospace, monospace">
verbosity = 'default' ,<br>
</font><font face="monospace, monospace">
etot_conv_thr = 1.0D-4 ,<br>
</font><font face="monospace, monospace">
forc_conv_thr = 1.0D-3 ,<br>
</font><font face="monospace, monospace">
nstep = 400 ,<br>
</font><font face="monospace, monospace">
tstress = .true. ,<br>
</font><font face="monospace, monospace">
tprnfor = .true. ,<br>
</font><font face="monospace, monospace"> /<br>
</font><font face="monospace, monospace"> &SYSTEM<br>
</font><font face="monospace, monospace">
A = 2.47000e+00 ,<br>
</font><font face="monospace, monospace">
C = 8.68000e+00 ,<br>
</font><font face="monospace, monospace">
nat = 4,<br>
</font><font face="monospace, monospace">
ntyp = 1,<br>
</font><font face="monospace, monospace">
ecutwfc = 80 ,<br>
</font><font face="monospace, monospace">
ecutrho = 320 ,<br>
</font><font face="monospace, monospace">
input_dft = 'rvv10-scan' ,<br>
</font><font face="monospace, monospace">
ibrav = 4 ,<br>
</font><font face="monospace, monospace"> /<br>
</font><font face="monospace, monospace"> &ELECTRONS<br>
</font><font face="monospace, monospace">
electron_maxstep = 200,<br>
</font><font face="monospace, monospace">
conv_thr = 1.00000e-06 ,<br>
</font><font face="monospace, monospace">
startingpot = "atomic" ,<br>
</font><font face="monospace, monospace">
startingwfc = 'atomic' ,<br>
</font><font face="monospace, monospace">
mixing_mode = "plain" ,<br>
</font><font face="monospace, monospace">
mixing_beta = 7.00000e-01 ,<br>
</font><font face="monospace, monospace">
mixing_ndim = 8,<br>
</font><font face="monospace, monospace">
diagonalization = 'david' ,<br>
</font><font face="monospace, monospace">
diago_thr_init = 1e-4 ,<br>
</font><font face="monospace, monospace"> /<br>
</font><font face="monospace, monospace"> &IONS<br>
</font><font face="monospace, monospace">
ion_dynamics = 'bfgs' ,<br>
</font><font face="monospace, monospace">
ion_positions = 'from_input' ,<br>
</font><font face="monospace, monospace">
upscale = 100 ,<br>
</font><font face="monospace, monospace">
trust_radius_max = 1.0D-3 ,<br>
</font><font face="monospace, monospace"> /<br>
</font><font face="monospace, monospace"> &CELL<br>
</font><font face="monospace, monospace">
cell_dynamics = 'bfgs' ,<br>
</font><font face="monospace, monospace">
press = 0.0 ,<br>
</font><font face="monospace, monospace">
press_conv_thr = 0.05 ,<br>
</font><font face="monospace, monospace">
cell_factor = 1.2 ,<br>
</font><font face="monospace, monospace"> /<br>
</font><font face="monospace, monospace">ATOMIC_SPECIES<br>
</font><font face="monospace, monospace">
C 12.0107
C.SR.ONCVPSP.PBEsol.stringent.upf <br>
</font><font face="monospace, monospace">ATOMIC_POSITIONS
crystal<br>
</font><font face="monospace, monospace">C
0.0000000000 0.0000000000 0.000000000 <br>
</font><font face="monospace, monospace">C
1/3 2/3 0.000000000 <br>
</font><font face="monospace, monospace">C
1/3 2/3 1/2 <br>
</font><font face="monospace, monospace">C
2/3 1/3 1/2 <br>
</font><font face="monospace, monospace">K_POINTS
automatic <br>
</font><font face="monospace, monospace"> 6 6
2 0 0 0 </font></blockquote>
</div>
</div>
</blockquote>
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<div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br>
</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small">I then
tried the same optimization using PBE, by just
commenting the 'input_dft' line, and got values
of both pressure and volume converging to fairly
reasonable values (as plotted below) which makes
me think that the problem might be with the
rVV10-scan option. Have anyone else had this
kind of problem? Any ideas on how this could be
fixed?</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small">
<div><img
src="cid:part5.A63A1A52.BDD1EFD0@icp.csic.es"
alt="image.png" class="" width="562"
height="216"><br>
</div>
<div><br>
</div>
<div>Also, when testing and comparing the
results of both approaches with verbosity=high
to investigate which contribution to the
pressure was wack, I noticed that almost all
the pressure matrices were more or less
similar, except for 'exc-cor stress', that was
of the same order of magnitude but opposite
signs, and 'core-core stress', which was off
both in magnitude and in sign. I'm not sure if
this is relevant to the problem, but I thought
it could help in finding a solution.</div>
<div><br>
</div>
<div>Thank you for your attention,</div>
<div>Best regards,</div>
<div>Giovani Rech</div>
<div><br>
</div>
<div>Universidade de Caxias do Sul,</div>
<div>Caxias do Sul - RS, Brazil</div>
</div>
<div style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br>
</div>
</div>
</div>
</div>
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<br>
-- <br>
<div dir="ltr"
class="gmail-m_1578194461763509319gmail_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>
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</div>
</div>
</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>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum Espresso is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
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</blockquote>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
<a class="moz-txt-link-abbreviated" href="http://www.icp.csic.es">www.icp.csic.es</a>
Tel. (+34)915854766
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