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

Thu May 7 11:06:02 CEST 2015

If the code says "no symmetry found", your system - as defined by your
input data - has no symmetry - according to the criterion used to define
when a symmetry operation is such. There is extensive and accurate
documentation on how to provide the proper input structure.

Paolo

On Thu, May 7, 2015 at 10:44 AM, Manuel Pérez Jigato <manuel.perez at list.lu>
wrote:

> 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
>
>
> [image: 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]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
>
> 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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