sorry, I meant “only the ten k-points you provide” and “you specify atomic coordinates in alat coordinates” . giovanni
> On 07 May 2015, at 11:09, Giovanni Cantele <[email protected]> > wrote: > > I tried to run your input with both the k-point grid you provided and with > K_POINTS (automatic) > 4 4 4 1 1 1 > > but no symmetry and 32 k-points are found in both cases. The reason why pw.x > does not uses only the then k-points you provide is that it understands that > you provide a k-point grid that is compatible with some symmetry but that > symmetry is not found. So, if two k-points, let’s say k1 and k2, are > equivalent by symmetry, the run should use only k1 with weight 2 , but if > symmetry is not found the grid you provide is “completed” so as to span the > full Brillouin zone. > > So the problem is reverted to why symmetry is not found. The reason is that > (I guess) you specify atomic coordinates in flat coordinates, whereas they > are likely to be expressed in crystal coordinates. > > If you try to replace > ATOMIC_POSITIONS (alat) > with > ATOMIC_POSITIONS (crystal) > > with > K_POINTS (automatic) > 4 4 4 1 1 1 > then pw.x correctly (unless other possible errors in the input file!) gives > you 12 Sym.Ops. (with inversion) and > number of k points= 10 gaussian broad. (Ry)= 0.0050 ngauss = -1 > cart. coord. in units 2pi/a_0 > k( 1) = ( 0.0000000 0.0000000 0.1304249), wk = 0.0625000 > k( 2) = ( -0.5057234 -0.2919796 0.2173748), wk = 0.1875000 > k( 3) = ( 1.0114469 0.5839591 -0.0434750), wk = 0.1875000 > k( 4) = ( 0.5057234 0.2919796 0.0434750), wk = 0.1875000 > k( 5) = ( -0.5057234 0.2919796 0.3043247), wk = 0.1875000 > k( 6) = ( 1.0114469 1.1679182 0.0434750), wk = 0.3750000 > k( 7) = ( 0.5057234 0.8759387 0.1304249), wk = 0.3750000 > k( 8) = ( 1.0114469 -0.5839591 -0.2173748), wk = 0.1875000 > k( 9) = ( 0.0000000 0.0000000 0.3912746), wk = 0.0625000 > k( 10) = ( 1.5171703 0.8759387 0.1304249), wk = 0.1875000 > > > Visualizing the structure with xcrysden would have been helpful to understand > that the input structure you provided were not what you want to provide!! > > > Also, if you want to use k-points provided by another code, be sure that the > reciprocal (or direct) vector defining the unit cell are the same in both > codes, because > there can be more than one choice on the unit cell vectors. > > Giovanni > > >> On 07 May 2015, at 10:44, Manuel Pérez Jigato <[email protected] >> <mailto:[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] <mailto:[email protected]> >> >> >> <graycol.gif>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] >> <mailto:[email protected]>> >> To: "PWSCF Forum" <[email protected] <mailto:[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] <mailto:[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] <mailto:[email protected]>[attachment >> "dela.out" deleted by Manuel Pérez Jigato/LIST] >> _______________________________________________ >> Pw_forum mailing list >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] <mailto:[email protected]> > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > <http://www.researcherid.com/rid/A-1951-2009> > Web page: http://people.na.infn.it/~cantele > <http://people.na.infn.it/~cantele> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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