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 [email protected]
From: Manuel Pérez Jigato <[email protected]>
To: "PWSCF Forum" <[email protected]>,
Date: 07/05/2015 10:33
Subject: [Pw_forum] problem with K_POINTS introduced by hand (input and
output files enclosed)
Sent by: [email protected]
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 [email protected][attachment "dela.out" deleted by Manuel Pérez
Jigato/LIST] _______________________________________________
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