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<p><font size="2" face="sans-serif">hello</font><br>
<br>
<font size="2" face="sans-serif">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, </font><br>
<font size="2" face="sans-serif">the program pwscf runs fine, but, only after generating a completely different set of k-points, ie, ignoring my input K-POINT data.</font><i>(See attached file: dela.out)</i><br>
<font size="2" face="sans-serif">For a rhombohedral cell (ibrav 5), I have introduced in the input 10 kpoints, which originally where generated as the probably most economic set </font><br>
<font size="2" face="sans-serif">(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</font><br>
<font size="2" face="sans-serif">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 </font><br>
<font size="2" face="sans-serif">(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</font><br>
<font size="2" face="sans-serif">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</font><br>
<font size="2" face="sans-serif">the full zone</font><br>
<br>
<font size="2" face="sans-serif">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><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">PS the input file is </font><br>
<br>
<font size="2" face="sans-serif">&control</font><br>
<font size="2" face="sans-serif"> calculation='scf'</font><br>
<font size="2" face="sans-serif"> prefix='delacubo2'</font><br>
<font size="2" face="sans-serif"> restart_mode='from_scratch'</font><br>
<font size="2" face="sans-serif"> pseudo_dir='./'</font><br>
<font size="2" face="sans-serif"> outdir='./'</font><br>
<font size="2" face="sans-serif"> tstress=.true.</font><br>
<font size="2" face="sans-serif"> tprnfor=.true.</font><br>
<font size="2" face="sans-serif">/</font><br>
<font size="2" face="sans-serif">&system</font><br>
<font size="2" face="sans-serif"> ibrav=5</font><br>
<font size="2" face="sans-serif"> celldm(1)=10.85761474894d0</font><br>
<font size="2" face="sans-serif"> celldm(4)=0.87781332d0</font><br>
<font size="2" face="sans-serif"> nat=4</font><br>
<font size="2" face="sans-serif"> ntyp=3</font><br>
<font size="2" face="sans-serif"> ecutwfc=30.0D0</font><br>
<font size="2" face="sans-serif"> occupations='smearing'</font><br>
<font size="2" face="sans-serif"> smearing='marzari-vanderbilt'</font><br>
<font size="2" face="sans-serif"> degauss=0.005D0</font><br>
<font size="2" face="sans-serif"> nbnd=24</font><br>
<font size="2" face="sans-serif">/</font><br>
<font size="2" face="sans-serif">&electrons</font><br>
<font size="2" face="sans-serif"> mixing_mode='plain'</font><br>
<font size="2" face="sans-serif"> mixing_beta=0.7D0</font><br>
<font size="2" face="sans-serif"> startingwfc ='atomic'</font><br>
<font size="2" face="sans-serif"> conv_thr=1.D-08</font><br>
<font size="2" face="sans-serif"> diagonalization='david'</font><br>
<font size="2" face="sans-serif">/</font><br>
<font size="2" face="sans-serif">ATOMIC_SPECIES</font><br>
<font size="2" face="sans-serif"> Cu 63.546 cu.upf</font><br>
<font size="2" face="sans-serif"> B 10.811 b.upf</font><br>
<font size="2" face="sans-serif"> O 15.999 o.upf</font><br>
<font size="2" face="sans-serif">ATOMIC_POSITIONS (alat)</font><br>
<font size="2" face="sans-serif">Cu 0.00000 0.00000 0.00000 0 0 0</font><br>
<font size="2" face="sans-serif">B 0.50000 0.50000 0.50000 0 0 0</font><br>
<font size="2" face="sans-serif">O 0.11111 0.11111 0.11111 0 0 0</font><br>
<font size="2" face="sans-serif">O 0.88889 0.88889 0.88889 0 0 0</font><br>
<font size="2" face="sans-serif">K_POINTS (crystal)</font><br>
<font size="2" face="sans-serif"> 10</font><br>
<font size="2" face="sans-serif"> 1.25000000E-01 1.25000000E-01 1.25000000E-01 1</font><br>
<font size="2" face="sans-serif"> 3.75000000E-01 1.25000000E-01 1.25000000E-01 3</font><br>
<font size="2" face="sans-serif"> -3.75000000E-01 1.25000000E-01 1.25000000E-01 3</font><br>
<font size="2" face="sans-serif"> -1.25000000E-01 1.25000000E-01 1.25000000E-01 3</font><br>
<font size="2" face="sans-serif"> 3.75000000E-01 3.75000000E-01 1.25000000E-01 3</font><br>
<font size="2" face="sans-serif"> -3.75000000E-01 3.75000000E-01 1.25000000E-01 6</font><br>
<font size="2" face="sans-serif"> -1.25000000E-01 3.75000000E-01 1.25000000E-01 6</font><br>
<font size="2" face="sans-serif"> -3.75000000E-01 -3.75000000E-01 1.25000000E-01 3</font><br>
<font size="2" face="sans-serif"> 3.75000000E-01 3.75000000E-01 3.75000000E-01 1</font><br>
<font size="2" face="sans-serif"> -3.75000000E-01 3.75000000E-01 3.75000000E-01 3</font><br>
<br>
<font size="2" face="sans-serif">-----------------------------------------------------------------------------------------------------</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>
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