[Pw_forum] K-Points problem in scf calculation
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Wed Jan 25 12:02:47 CET 2017
How did you get the list of 47 k-points? The header of the scf.out file, as explicitly printed in output, reports the k-point in cart. coord. in units 2pi/alat.
However, if you just copied that list, you specified in the new input crystal units. If this is the case, you do not use the list of 47 k-points
of the first scf.out file, but a different one. pw.x reads that list, checks if it is consistent with the symmetry operations of your crystal, and if not, properly adds (if I’m not wrong!) as many k-points as it needs to build a k-point grid compatible with the symmetry operations.
So from 47 k-points you end up with 140 k-points probably because other symmetry inequivalent k-points are found. This is a possible explanation.
Specify 2pi/alat units instead of crystal, and see if it works.
Giovanni
> On 25 Jan 2017, at 02:24, chaitanya varma <chvar81 at yahoo.co.in> wrote:
>
> Sir,
> I am trying to calculate the band structure of ZnO doped with Cobalt. While doing SCF calculation i am encountering a problem. First i did calculation by using K points automatic 6 6 4 and from scf.out i used k points and edited the scf.in file (47 K points).
> when i tried to run the scf calculation, there are 140 k points in scf.out file, so i stopped the calculation.
> Please guide me in understanding why such a difference is happening between given k points and output k points
>
> Here is the scf.in file which i used for calculation.
>
>
>
> &CONTROL
> calculation = 'scf' ,
> restart_mode = 'from_scratch' ,
> wf_collect = .true. ,
> outdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,
> wfcdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,
> pseudo_dir = '/home/mcv/espresso-5.3.0/pseudo/' ,
> prefix = 'ZnCo2' ,
> lkpoint_dir = .true. ,
> disk_io = 'high' ,
> verbosity = 'high' ,
> /
> &SYSTEM
> ibrav = 0,
> nat = 32,
> ntyp = 3,
> ecutwfc = 50 ,
> ecutrho = 200 ,
> nbnd = 200,
> tot_charge = 0.000000,
> occupations = 'smearing' ,
> one_atom_occupations = .true. ,
> degauss = 0.01 ,
> smearing = 'marzari-vanderbilt' ,
> nspin = 2 ,
> starting_magnetization(1) = 0.0,
> starting_magnetization(2) = 0.5,
> starting_magnetization(3) = 0.0,
> lda_plus_u = .true. ,
> lda_plus_u_kind = 0 ,
> Hubbard_U(1) = 12.0,
> Hubbard_U(2) = 4.0,
> U_projection_type = 'ortho-atomic' ,
> /
> &ELECTRONS
> conv_thr = 1.D-10 ,
> startingpot = 'atomic' ,
> startingwfc = 'atomic' ,
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.01 ,
> diagonalization = 'david' ,
> /
> CELL_PARAMETERS bohr
> 12.281707140 0.000000000 0.000000000
> -6.140853572 10.636270390 0.000000000
> 0.000000000 0.000000000 19.669023980
> ATOMIC_SPECIES
> Zn 65.38000 Zn.pbesol-nc.UPF
> Co 58.93320 Co.pbesol-n-nc.UPF
> O 15.99990 O.pbesol-nc.UPF
> ATOMIC_POSITIONS crystal
> Zn 0.166666650 0.333333300 0.000000000
> Zn 0.166666650 0.333333300 0.500000000
> Zn 0.166666650 0.833333300 0.000000000
> Zn 0.166666650 0.833333300 0.500000000
> Zn 0.666666650 0.333333300 0.000000000
> Zn 0.666666650 0.333333300 0.500000000
> Zn 0.666666650 0.833333300 0.000000000
> Co 0.666666650 0.833333300 0.500000000
> Zn 0.833333350 0.166666650 0.250000000
> Zn 0.833333350 0.166666650 0.750000000
> Zn 0.833333350 0.666666650 0.250000000
> Zn 0.833333350 0.666666650 0.750000000
> Zn 0.333333350 0.166666650 0.250000000
> Zn 0.333333350 0.166666650 0.750000000
> Zn 0.333333350 0.666666650 0.250000000
> Co 0.333333350 0.666666650 0.750000000
> O 0.166666650 0.333333300 0.191050000
> O 0.166666650 0.333333300 0.691050000
> O 0.166666650 0.833333300 0.191050000
> O 0.166666650 0.833333300 0.691050000
> O 0.666666650 0.333333300 0.191050000
> O 0.666666650 0.333333300 0.691050000
> O 0.666666650 0.833333300 0.191050000
> O 0.666666650 0.833333300 0.691050000
> O 0.833333350 0.166666650 0.441050000
> O 0.833333350 0.166666650 0.941050000
> O 0.833333350 0.666666650 0.441050000
> O 0.833333350 0.666666650 0.941050000
> O 0.333333350 0.166666650 0.441050000
> O 0.333333350 0.166666650 0.941050000
> O 0.333333350 0.666666650 0.441050000
> O 0.333333350 0.666666650 0.941050000
> K_POINTS crystal
> 47
> 0.000000000 0.000000000 0.000000000 0.006944400
> 0.000000000 0.000000000 0.250000000 0.013888900
> 0.000000000 0.000000000 -0.500000000 0.006944400
> 0.000000000 0.166666700 0.000000000 0.027777800
> 0.000000000 0.166666700 0.250000000 0.027777800
> 0.000000000 0.166666700 -0.500000000 0.027777800
> 0.000000000 0.333333300 0.000000000 0.027777800
> 0.000000000 0.333333300 0.250000000 0.027777800
> 0.000000000 0.333333300 -0.500000000 0.027777800
> 0.000000000 -0.500000000 0.000000000 0.013888900
> 0.000000000 -0.500000000 0.250000000 0.027777800
> 0.000000000 -0.500000000 -0.500000000 0.013888900
> 0.166666700 0.166666700 0.000000000 0.027777800
> 0.166666700 0.166666700 0.250000000 0.027777800
> 0.166666700 0.166666700 -0.500000000 0.027777800
> 0.166666700 0.333333300 0.000000000 0.027777800
> 0.166666700 0.333333300 0.250000000 0.027777800
> 0.166666700 0.333333300 -0.500000000 0.027777800
> 0.333333300 0.333333300 0.000000000 0.013888900
> 0.333333300 0.333333300 0.250000000 0.027777800
> 0.333333300 0.333333300 -0.500000000 0.013888900
> 0.166666700 0.000000000 0.000000000 0.013888900
> 0.000000000 0.166666700 -0.250000000 0.027777800
> 0.166666700 0.000000000 0.250000000 0.013888900
> -0.166666700 0.000000000 0.250000000 0.013888900
> 0.166666700 0.000000000 -0.500000000 0.013888900
> 0.333333300 0.000000000 0.000000000 0.013888900
> 0.000000000 0.333333300 -0.250000000 0.027777800
> 0.333333300 0.000000000 0.250000000 0.013888900
> -0.333333300 0.000000000 0.250000000 0.013888900
> 0.333333300 0.000000000 -0.500000000 0.013888900
> -0.500000000 0.000000000 0.000000000 0.006944400
> -0.500000000 0.000000000 0.250000000 0.013888900
> -0.500000000 0.000000000 -0.500000000 0.006944400
> -0.166666700 0.333333300 0.000000000 0.013888900
> -0.166666700 0.333333300 -0.250000000 0.027777800
> -0.333333300 -0.166666700 0.250000000 0.027777800
> -0.166666700 0.333333300 0.500000000 0.013888900
> -0.166666700 0.500000000 0.000000000 0.027777800
> 0.500000000 -0.166666700 0.000000000 0.027777800
> -0.166666700 0.500000000 -0.250000000 0.027777800
> 0.166666700 -0.500000000 -0.250000000 0.027777800
> 0.500000000 -0.166666700 0.250000000 0.027777800
> -0.500000000 0.166666700 0.250000000 0.027777800
> 0.500000000 -0.333333300 -0.250000000 0.027777800
> -0.166666700 0.500000000 0.500000000 0.027777800
> 0.500000000 -0.166666700 -0.500000000 0.027777800
>
> Chaitanya Varma M
> Associate Professor
> Department of Physics
> Institute of technology
> GITAM University
> Visakhapatnam
> India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170125/1e1e060e/attachment.html>
More information about the users
mailing list