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<p><font size="2" face="sans-serif">hi again</font><br>
<br>
<font size="2" face="sans-serif">just in case this information could be helpful, let me add to my former message that the original k-point set generated with abinit and introduced by hand </font><br>
<font size="2" face="sans-serif">in order to run pwscf, are based on a monkhorst-pack grid 4x4x4, which is shifted by 1/2 1/2 1/2. On the other hand, the correct space group is ITA number 166</font><br>
<font size="2" face="sans-serif">(R-3m:R), ie the primitive cell with 4 atoms</font><br>
<br>
<font size="2" face="sans-serif">thanks a lot</font><br>
<br>
<font size="2" face="sans-serif">Manuel</font><br>
<br>
<font size="2" face="sans-serif">Dr Manuel Pérez Jigato, Chargé de Recherche<br>
Luxembourg Institute of Science and Technology (LIST)<br>
Materials Research and Technology (MRT)<br>
41 rue du Brill<br>
L-4422 BELVAUX<br>
Grand-Duché de Luxembourg<br>
Tel (+352) 47 02 61 - 584<br>
Fax (+352) 47 02 64<br>
e-mail manuel.perez@list.lu<br>
</font><br>
<br>
<img width="16" height="16" src="cid:1__=4EBBF4ADDFBC146C8f9e8a93df938690@list.lu" border="0" alt="Inactive hide details for Manuel Pérez Jigato ---07/05/2015 10:33:09---hello I am a newcomer to pwscf, and I would like to repo"><font size="2" color="#424282" face="sans-serif">Manuel Pérez Jigato ---07/05/2015 10:33:09---hello I am a newcomer to pwscf, and I would like to report a problem with the</font><br>
<br>
<font size="1" color="#5F5F5F" face="sans-serif">From: </font><font size="1" face="sans-serif">Manuel Pérez Jigato <manuel.perez@list.lu></font><br>
<font size="1" color="#5F5F5F" face="sans-serif">To: </font><font size="1" face="sans-serif">"PWSCF Forum" <pw_forum@pwscf.org>, </font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Date: </font><font size="1" face="sans-serif">07/05/2015 10:33</font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Subject: </font><font size="1" face="sans-serif">[Pw_forum] problem with K_POINTS introduced by hand (input and output files enclosed)</font><br>
<font size="1" color="#5F5F5F" face="sans-serif">Sent by: </font><font size="1" face="sans-serif">pw_forum-bounces@pwscf.org</font><br>
<hr width="100%" size="2" align="left" noshade style="color:#8091A5; "><br>
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<br>
<font size="2" face="sans-serif">hello</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
I am a newcomer to pwscf, and I would like to report a problem with the K_POINTS option of the input file. When I try to input the k-points by hand, <br>
the program pwscf runs fine, but, only after generating a completely different set of k-points, ie, ignoring my input K-POINT data.</font><font size="3" face="serif"><i>(See attached file: dela.out)</i></font><font size="2" face="sans-serif"><br>
For a rhombohedral cell (ibrav 5), I have introduced in the input 10 kpoints, which originally where generated as the probably most economic set <br>
(pwscf generates 32 points, but it is unclear to me whether they correspond to the full-zone or else, to the IBZ). I have generated the 10 k-points<br>
from abinit, and they are expressed in "reduced/fractional-coordinates", which I seem to match to the option "crystal" in K_POINTS entry of pwscf <br>
(for me it is important to have exactly the same k-points in both programs). If you look inside the output file file.out from the pwscf run, the first strange<br>
thing that turns up is "No symmetry found", and the second thing is the 32 k-points, which, furthermore, all have the same weight, consistently with<br>
the full zone</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
will you please clarify this further? in case this is a symmetry problem, will you please let me know where in the input file I have made a mistake?</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
thanks a lot</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
Manuel</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
PS the input file is </font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
&control<br>
calculation='scf'<br>
prefix='delacubo2'<br>
restart_mode='from_scratch'<br>
pseudo_dir='./'<br>
outdir='./'<br>
tstress=.true.<br>
tprnfor=.true.<br>
/<br>
&system<br>
ibrav=5<br>
celldm(1)=10.85761474894d0<br>
celldm(4)=0.87781332d0<br>
nat=4<br>
ntyp=3<br>
ecutwfc=30.0D0<br>
occupations='smearing'<br>
smearing='marzari-vanderbilt'<br>
degauss=0.005D0<br>
nbnd=24<br>
/<br>
&electrons<br>
mixing_mode='plain'<br>
mixing_beta=0.7D0<br>
startingwfc ='atomic'<br>
conv_thr=1.D-08<br>
diagonalization='david'<br>
/<br>
ATOMIC_SPECIES<br>
Cu 63.546 cu.upf<br>
B 10.811 b.upf<br>
O 15.999 o.upf<br>
ATOMIC_POSITIONS (alat)<br>
Cu 0.00000 0.00000 0.00000 0 0 0<br>
B 0.50000 0.50000 0.50000 0 0 0<br>
O 0.11111 0.11111 0.11111 0 0 0<br>
O 0.88889 0.88889 0.88889 0 0 0<br>
K_POINTS (crystal)<br>
10<br>
1.25000000E-01 1.25000000E-01 1.25000000E-01 1<br>
3.75000000E-01 1.25000000E-01 1.25000000E-01 3<br>
-3.75000000E-01 1.25000000E-01 1.25000000E-01 3<br>
-1.25000000E-01 1.25000000E-01 1.25000000E-01 3<br>
3.75000000E-01 3.75000000E-01 1.25000000E-01 3<br>
-3.75000000E-01 3.75000000E-01 1.25000000E-01 6<br>
-1.25000000E-01 3.75000000E-01 1.25000000E-01 6<br>
-3.75000000E-01 -3.75000000E-01 1.25000000E-01 3<br>
3.75000000E-01 3.75000000E-01 3.75000000E-01 1<br>
-3.75000000E-01 3.75000000E-01 3.75000000E-01 3</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
-----------------------------------------------------------------------------------------------------</font><font size="3" face="serif"><br>
</font><font size="2" face="sans-serif"><br>
Dr Manuel Pérez Jigato, Chargé de Recherche<br>
Luxembourg Institute of Science and Technology (LIST)<br>
Materials Research and Technology (MRT)<br>
41 rue du Brill<br>
L-4422 BELVAUX<br>
Grand-Duché de Luxembourg<br>
Tel (+352) 47 02 61 - 584<br>
Fax (+352) 47 02 64<br>
e-mail manuel.perez@list.lu[attachment "dela.out" deleted by Manuel Pérez Jigato/LIST] </font><tt><font size="2">_______________________________________________<br>
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