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 <[email protected]> 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 [email protected] > > > [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 <[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] _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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