Currently, I am working on ZnO doped with nickel and cobalt.
I performed the SCF, NCF, BANDS calculation and got the results, the calculation converges without any errors.
After that I used BANDS.X to get the structures of the bands (broken lines) shown below. but the lines of the valence band look unusual. I do not understand why, do i have to change something in the input files to have regular lines in the bands structure
I would be grateful if anyone could help me figure out how to solve this problem
Input files:
&CONTROL
calculation='scf'
verbosity='high'
outdir ='./outdir0'
prefix = 'zno'
/
&SYSTEM
celldm(1) = 21.40319287
celldm(3) = 0.42031128
degauss = 1.00000e-02
ecutrho = 2.25000e+02
ecutwfc = 2.50000e+01
hubbard_u(1) = 1.00000e+01
hubbard_u(2) = 7.00000e+00
hubbard_u(3) = 3.30000e+00
hubbard_u(4) = 6.40000e+00
ibrav = 4
lda_plus_u = .TRUE.
nat = 64
nspin = 2
ntyp = 4
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 1.00000e+00
starting_magnetization(4) = 1.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 1000
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
1 1 2 0 0 0
ATOMIC_SPECIES
Zn 65.39000 Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF
Co 58.93320 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
Ni 58.69340 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Zn 1.410161044 0.825995833 2.380992801
Zn -0.005429322 1.643266003 0.000756804
O 1.411103994 0.826287146 4.186635975
O -0.004748346 1.642515898 1.806356445
Zn -0.005516345 3.278786045 2.381245055
Zn -1.419971282 4.097701065 0.001850277
O -0.002798492 3.277411927 4.186681410
O -1.420408761 4.092914533 1.803518434
Co -1.418796177 5.737987580 2.384585461
Zn -2.834720550 6.547227769 0.000881320
O -1.422621217 5.728278992 4.185274022
O -2.839808876 6.544154464 1.803705508
Zn -2.837557287 8.183674136 2.381283724
Zn -4.252922611 8.999365922 0.000439200
O -2.837160076 8.183295309 4.186352705
O -4.252778394 8.999185384 1.806247618
Zn 4.241315211 0.825532190 2.381126062
Zn 2.826326309 1.643228258 0.000953899
O 4.242086608 0.827637833 4.187714131
O 2.826296455 1.642373986 1.806396627
Zn 2.824771427 3.281480594 2.381223601
Zn 1.410630100 4.096454188 0.000348962
O 2.829294361 3.277876925 4.186011005
O 1.408295070 4.091216703 1.805811442
Zn 1.414986914 5.731953488 2.381740527
Zn -0.003889577 6.546816914 0.001471199
O 1.407469304 5.728334147 4.188751652
O -0.007390107 6.544762033 1.803264178
Zn -0.003327618 8.182005863 2.381621288
Zn -1.420174649 8.999121824 0.000605799
O -0.005038456 8.183109394 4.186299484
O -1.422019740 8.999623285 1.805713335
Zn 7.074368960 0.824266725 2.381038272
Zn 5.658165161 1.641466511 0.001428145
O 7.072366692 0.826925817 4.185876987
O 5.657781142 1.643195079 1.806011335
Zn 5.660936107 3.273250277 2.380793392
Zn 4.239021566 4.101799131 0.000974597
O 5.656833118 3.276218912 4.184993975
O 4.230283881 3.987942736 1.752313988
Ni 4.556125575 5.359987165 2.507242555
Zn 2.822577415 6.549618757 -0.002501852
O 4.241256251 5.729384302 4.181685069
O 2.889746313 6.512400957 1.840699848
Zn 2.831814541 8.170887246 2.382231895
Zn 1.411768031 8.997746180 0.000157807
O 2.830565389 8.180204499 4.188372520
O 1.410158759 9.000713184 1.805698039
Zn 9.904721317 0.824048816 2.380672192
Zn 8.489987876 1.641958804 0.000861323
O 9.905515013 0.828559672 4.186395649
O 8.489434493 1.643995005 1.805707065
Zn 8.491348975 3.277332149 2.381672239
Zn 7.075554658 4.094592895 -0.001192399
O 8.487517217 3.277350003 4.187187336
O 7.079637920 4.091302394 1.804853403
Zn 7.070336637 5.730421815 2.381711957
Zn 5.657529623 6.551672595 0.003357063
O 7.061570500 5.730823283 4.183934701
O 5.626730523 6.537239405 1.818160581
Zn 5.654350538 8.182766059 2.381132006
Zn 4.240971534 8.998159127 0.002754675
O 5.659147597 8.182586948 4.186976982
O 4.243691097 8.999467758 1.805287550
,
&CONTROL
calculation='nscf'
verbosity='high'
outdir ='./outdir0'
prefix = 'zno'
/
&SYSTEM
celldm(1) = 21.40319287
celldm(3) = 0.42031128
degauss = 1.00000e-02
ecutrho = 2.25000e+02
ecutwfc = 2.50000e+01
hubbard_u(1) = 1.00000e+01
hubbard_u(2) = 7.00000e+00
hubbard_u(3) = 3.30000e+00
hubbard_u(4) = 6.40000e+00
ibrav = 4
lda_plus_u = .TRUE.
nat = 64
nbnd = 416
nspin = 2
ntyp = 4
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 1.00000e+00
starting_magnetization(4) = 1.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 1000
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
2 2 5 0 0 0
ATOMIC_SPECIES
Zn 65.39000 Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF
Co 58.93320 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
Ni 58.69340 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Zn 1.410161044 0.825995833 2.380992801
Zn -0.005429322 1.643266003 0.000756804
O 1.411103994 0.826287146 4.186635975
O -0.004748346 1.642515898 1.806356445
Zn -0.005516345 3.278786045 2.381245055
Zn -1.419971282 4.097701065 0.001850277
O -0.002798492 3.277411927 4.186681410
O -1.420408761 4.092914533 1.803518434
Co -1.418796177 5.737987580 2.384585461
Zn -2.834720550 6.547227769 0.000881320
O -1.422621217 5.728278992 4.185274022
O -2.839808876 6.544154464 1.803705508
Zn -2.837557287 8.183674136 2.381283724
Zn -4.252922611 8.999365922 0.000439200
O -2.837160076 8.183295309 4.186352705
O -4.252778394 8.999185384 1.806247618
Zn 4.241315211 0.825532190 2.381126062
Zn 2.826326309 1.643228258 0.000953899
O 4.242086608 0.827637833 4.187714131
O 2.826296455 1.642373986 1.806396627
Zn 2.824771427 3.281480594 2.381223601
Zn 1.410630100 4.096454188 0.000348962
O 2.829294361 3.277876925 4.186011005
O 1.408295070 4.091216703 1.805811442
Zn 1.414986914 5.731953488 2.381740527
Zn -0.003889577 6.546816914 0.001471199
O 1.407469304 5.728334147 4.188751652
O -0.007390107 6.544762033 1.803264178
Zn -0.003327618 8.182005863 2.381621288
Zn -1.420174649 8.999121824 0.000605799
O -0.005038456 8.183109394 4.186299484
O -1.422019740 8.999623285 1.805713335
Zn 7.074368960 0.824266725 2.381038272
Zn 5.658165161 1.641466511 0.001428145
O 7.072366692 0.826925817 4.185876987
O 5.657781142 1.643195079 1.806011335
Zn 5.660936107 3.273250277 2.380793392
Zn 4.239021566 4.101799131 0.000974597
O 5.656833118 3.276218912 4.184993975
O 4.230283881 3.987942736 1.752313988
Ni 4.556125575 5.359987165 2.507242555
Zn 2.822577415 6.549618757 -0.002501852
O 4.241256251 5.729384302 4.181685069
O 2.889746313 6.512400957 1.840699848
Zn 2.831814541 8.170887246 2.382231895
Zn 1.411768031 8.997746180 0.000157807
O 2.830565389 8.180204499 4.188372520
O 1.410158759 9.000713184 1.805698039
Zn 9.904721317 0.824048816 2.380672192
Zn 8.489987876 1.641958804 0.000861323
O 9.905515013 0.828559672 4.186395649
O 8.489434493 1.643995005 1.805707065
Zn 8.491348975 3.277332149 2.381672239
Zn 7.075554658 4.094592895 -0.001192399
O 8.487517217 3.277350003 4.187187336
O 7.079637920 4.091302394 1.804853403
Zn 7.070336637 5.730421815 2.381711957
Zn 5.657529623 6.551672595 0.003357063
O 7.061570500 5.730823283 4.183934701
O 5.626730523 6.537239405 1.818160581
Zn 5.654350538 8.182766059 2.381132006
Zn 4.240971534 8.998159127 0.002754675
O 5.659147597 8.182586948 4.186976982
O 4.243691097 8.999467758 1.805287550
,
&CONTROL
calculation='bands'
verbosity='high'
outdir ='./outdir0'
prefix = 'zno'
/
&SYSTEM
celldm(1) = 21.40319287
celldm(3) = 0.42031128
degauss = 1.00000e-02
ecutrho = 2.25000e+02
ecutwfc = 2.50000e+01
hubbard_u(1) = 1.00000e+01
hubbard_u(2) = 7.00000e+00
hubbard_u(3) = 3.30000e+00
hubbard_u(4) = 6.40000e+00
ibrav = 4
lda_plus_u = .TRUE.
nat = 64
nbnd = 416
nspin = 2
ntyp = 4
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 1.00000e+00
starting_magnetization(4) = 1.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 1000
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {tpiba_b}
12
gG 20
M 20
K 20
gG 20
A 20
L 20
H 20
A 0
L 20
M 0
K 20
H 0
ATOMIC_SPECIES
Zn 65.39000 Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF
Co 58.93320 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
Ni 58.69340 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Zn 1.410161044 0.825995833 2.380992801
Zn -0.005429322 1.643266003 0.000756804
O 1.411103994 0.826287146 4.186635975
O -0.004748346 1.642515898 1.806356445
Zn -0.005516345 3.278786045 2.381245055
Zn -1.419971282 4.097701065 0.001850277
O -0.002798492 3.277411927 4.186681410
O -1.420408761 4.092914533 1.803518434
Co -1.418796177 5.737987580 2.384585461
Zn -2.834720550 6.547227769 0.000881320
O -1.422621217 5.728278992 4.185274022
O -2.839808876 6.544154464 1.803705508
Zn -2.837557287 8.183674136 2.381283724
Zn -4.252922611 8.999365922 0.000439200
O -2.837160076 8.183295309 4.186352705
O -4.252778394 8.999185384 1.806247618
Zn 4.241315211 0.825532190 2.381126062
Zn 2.826326309 1.643228258 0.000953899
O 4.242086608 0.827637833 4.187714131
O 2.826296455 1.642373986 1.806396627
Zn 2.824771427 3.281480594 2.381223601
Zn 1.410630100 4.096454188 0.000348962
O 2.829294361 3.277876925 4.186011005
O 1.408295070 4.091216703 1.805811442
Zn 1.414986914 5.731953488 2.381740527
Zn -0.003889577 6.546816914 0.001471199
O 1.407469304 5.728334147 4.188751652
O -0.007390107 6.544762033 1.803264178
Zn -0.003327618 8.182005863 2.381621288
Zn -1.420174649 8.999121824 0.000605799
O -0.005038456 8.183109394 4.186299484
O -1.422019740 8.999623285 1.805713335
Zn 7.074368960 0.824266725 2.381038272
Zn 5.658165161 1.641466511 0.001428145
O 7.072366692 0.826925817 4.185876987
O 5.657781142 1.643195079 1.806011335
Zn 5.660936107 3.273250277 2.380793392
Zn 4.239021566 4.101799131 0.000974597
O 5.656833118 3.276218912 4.184993975
O 4.230283881 3.987942736 1.752313988
Ni 4.556125575 5.359987165 2.507242555
Zn 2.822577415 6.549618757 -0.002501852
O 4.241256251 5.729384302 4.181685069
O 2.889746313 6.512400957 1.840699848
Zn 2.831814541 8.170887246 2.382231895
Zn 1.411768031 8.997746180 0.000157807
O 2.830565389 8.180204499 4.188372520
O 1.410158759 9.000713184 1.805698039
Zn 9.904721317 0.824048816 2.380672192
Zn 8.489987876 1.641958804 0.000861323
O 9.905515013 0.828559672 4.186395649
O 8.489434493 1.643995005 1.805707065
Zn 8.491348975 3.277332149 2.381672239
Zn 7.075554658 4.094592895 -0.001192399
O 8.487517217 3.277350003 4.187187336
O 7.079637920 4.091302394 1.804853403
Zn 7.070336637 5.730421815 2.381711957
Zn 5.657529623 6.551672595 0.003357063
O 7.061570500 5.730823283 4.183934701
O 5.626730523 6.537239405 1.818160581
Zn 5.654350538 8.182766059 2.381132006
Zn 4.240971534 8.998159127 0.002754675
O 5.659147597 8.182586948 4.186976982
O 4.243691097 8.999467758 1.805287550
,
&bands
outdir ='./outdir0'
prefix = 'zno'
filband='bandspp.Down.dat'
/
