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 <[email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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