[Pw_forum] problem with K_POINTS introduced by hand (input and output files enclosed)

[Manuel Pérez Jigato]

hi again

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
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
(R-3m:R), ie the primitive cell with 4 atoms

thanks a lot

Manuel

Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail  manuel.perez at list.lu




From:	Manuel Pérez Jigato <manuel.perez at list.lu>
To:	"PWSCF Forum" <pw_forum at pwscf.org>,
Date:	07/05/2015 10:33
Subject:	[Pw_forum] problem with K_POINTS introduced by hand (input and
            output files enclosed)
Sent by:	pw_forum-bounces at pwscf.org



hello

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,
the program pwscf runs fine, but, only after generating a completely
different set of k-points, ie, ignoring my input K-POINT data.(See attached
file: dela.out)
For a rhombohedral cell (ibrav 5), I have introduced in the input 10
kpoints, which originally where generated as the probably most economic set

(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
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
(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
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
the full zone

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?

thanks a lot

Manuel

PS the input file is

&control
 calculation='scf'
 prefix='delacubo2'
 restart_mode='from_scratch'
 pseudo_dir='./'
 outdir='./'
 tstress=.true.
 tprnfor=.true.
/
&system
 ibrav=5
 celldm(1)=10.85761474894d0
 celldm(4)=0.87781332d0
 nat=4
 ntyp=3
 ecutwfc=30.0D0
 occupations='smearing'
 smearing='marzari-vanderbilt'
 degauss=0.005D0
 nbnd=24
/
&electrons
 mixing_mode='plain'
 mixing_beta=0.7D0
 startingwfc ='atomic'
 conv_thr=1.D-08
 diagonalization='david'
/
ATOMIC_SPECIES
 Cu 63.546 cu.upf
 B  10.811  b.upf
 O  15.999  o.upf
ATOMIC_POSITIONS (alat)
Cu 0.00000 0.00000 0.00000    0  0  0
B  0.50000 0.50000 0.50000    0  0  0
O  0.11111 0.11111 0.11111    0  0  0
O  0.88889 0.88889 0.88889    0  0  0
K_POINTS (crystal)
 10
                     1.25000000E-01  1.25000000E-01  1.25000000E-01  1
                     3.75000000E-01  1.25000000E-01  1.25000000E-01  3
                    -3.75000000E-01  1.25000000E-01  1.25000000E-01  3
                    -1.25000000E-01  1.25000000E-01  1.25000000E-01  3
                     3.75000000E-01  3.75000000E-01  1.25000000E-01  3
                    -3.75000000E-01  3.75000000E-01  1.25000000E-01  6
                    -1.25000000E-01  3.75000000E-01  1.25000000E-01  6
                    -3.75000000E-01 -3.75000000E-01  1.25000000E-01  3
                     3.75000000E-01  3.75000000E-01  3.75000000E-01  1
                    -3.75000000E-01  3.75000000E-01  3.75000000E-01  3

-----------------------------------------------------------------------------------------------------


Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail  manuel.perez at list.lu[attachment "dela.out" deleted by Manuel Pérez
Jigato/LIST] _______________________________________________
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