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<p><font face="Quattrocento Sans">Dear all,</font></p>
<p><font face="Quattrocento Sans"> This is just to report I have got
some strange results in a phonon calculation for hexagonal boron
nitride with the SCAN functional and QE master branch (as of
Nov. 25, corrected for a bug in SCAN). The high-energy
Raman-active mode is being calculated by ph.x as 2142 cm-1
(experimental is about 1364 cm-1). The same calculation with the
rVV10 functional yields 1361 cm-1. A finite-differences
calculation with the SCAN functional yields a much closer to
experimental result, 1365 cm-1. <br>
</font></p>
<p><font face="Quattrocento Sans">Here is the input files (please
note the space group is NOT the correct s.g. for hBN - s.g. 186
is being used as part of a test. The structure, however, is
identical to that of hBN):</font></p>
<p><font face="Quattrocento Sans">&CONTROL<br>
calculation = 'scf'<br>
title = 'hBN'<br>
verbosity = 'default'<br>
restart_mode = 'from_scratch'<br>
wf_collect = .true.<br>
nstep = 400<br>
tstress = .false.<br>
tprnfor = .true.<br>
outdir = './files'<br>
wfcdir = './files'<br>
prefix = 'hbn'<br>
disk_io = 'low'<br>
pseudo_dir = '../../../pseudo/'<br>
/<br>
&SYSTEM<br>
ecutwfc = 180<br>
ecutrho = 720<br>
input_dft = 'scan'<br>
ntyp = 2<br>
nat = 2<br>
space_group = 186<br>
a = 2.4958606275<br>
c = 6.79980712666<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 200<br>
conv_thr = 1e-9<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.7<br>
mixing_ndim = 8<br>
diagonalization = 'david'<br>
diago_thr_init = 0.0001<br>
startingpot = 'atomic'<br>
startingwfc = 'random'<br>
/<br>
ATOMIC_SPECIES<br>
B 10.81 B_ONCV_PBE-1.0.upf<br>
N 14.007 N_ONCV_PBE-1.0.upf<br>
<br>
ATOMIC_POSITIONS crystal_sg<br>
B 0.33333333333333 0.66666666666667 0.25<br>
N 0.33333333333333 0.66666666666667 0.75<br>
<br>
K_POINTS automatic<br>
9 9 21 0 0 0</font></p>
<p><br>
<font face="Quattrocento Sans"><font face="Quattrocento Sans">************************************************************************</font></font></p>
<p><font face="Quattrocento Sans">and the input file for ph.x:</font></p>
<p><font face="Quattrocento Sans">&inputph<br>
tr2_ph=1.0d-14,<br>
prefix='hbn',<br>
search_sym = .true.,<br>
asr = .true.,<br>
trans = .true.,<br>
epsil = .true.,<br>
outdir='./files',<br>
fildyn='hbn.dyn'<br>
/<br>
0.0 0.0 0.0</font></p>
<p><br>
<font face="Quattrocento Sans"><font face="Quattrocento Sans">************************************************************************</font></font></p>
<p><font face="Quattrocento Sans">Results for SCAN functional (after
dynmat.x/</font><font face="Quattrocento Sans"><font
face="Quattrocento Sans">asr='crystal'</font>):</font></p>
<p><font face="Quattrocento Sans"> # mode [cm-1] [THz] IR<br>
1 0.00 0.0000 0.0000<br>
2 0.00 0.0000 0.0000<br>
3 0.00 0.0000 0.0000<br>
4 955.62 28.6489 0.0000<br>
5 1030.21 30.8850 0.0000<br>
6 1030.21 30.8850 0.0000<br>
7 1498.74 44.9311 2.1168<br>
8 1886.37 56.5519 0.0000<br>
9 2071.00 62.0869 31.8359<br>
10 2071.00 62.0869 31.8359<br>
11 2142.58 64.2328 0.0000<br>
12 2142.58 64.2328 0.0000</font></p>
<p><br>
<font face="Quattrocento Sans"><font face="Quattrocento Sans">************************************************************************</font></font></p>
<p><font face="Quattrocento Sans">Results for rVV10 functional
(after dynmat.x/asr='crystal')</font></p>
<p><font face="Quattrocento Sans"># mode [cm-1] [THz] IR<br>
1 0.00 0.0000 0.0000<br>
2 0.00 0.0000 0.0000<br>
3 0.00 0.0000 0.0000<br>
4 73.08 2.1909 0.0000<br>
5 73.08 2.1909 0.0000<br>
6 131.36 3.9381 0.0000<br>
7 757.03 22.6951 4.0269<br>
8 808.43 24.2360 0.0000<br>
9 1360.85 40.7973 0.0000<br>
10 1360.85 40.7973 0.0000<br>
11 1361.31 40.8111 54.8204<br>
12 1361.31 40.8111 54.8204</font></p>
<p><font face="Quattrocento Sans">************************************************************************<br>
</font></p>
<p><font face="Quattrocento Sans">Regards,<br>
</font></p>
<p><font face="Quattrocento Sans">Claudio<br>
</font></p>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
*********************************************************************
Claudio A. Perottoni
Universidade de Caxias do Sul
Rua Francisco Getulio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
<a class="moz-txt-link-freetext" href="http://www.researcherid.com/rid/B-8409-2008">http://www.researcherid.com/rid/B-8409-2008</a>
*********************************************************************
</pre>
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