9
$\begingroup$

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

enter image description here

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'
  
/
$\endgroup$
2
  • $\begingroup$ The discussion here has been moved to chat. @ProfM was the discussion in the comments enough context to provide an answer or is more feedback still needed from the OP? $\endgroup$
    – Tyberius
    Commented Aug 17, 2021 at 2:48
  • $\begingroup$ @ismail The chat conversation seemed to end with you saying that you'd redo the calculations. Have you had a chance to redo them? Do you still have any problems? Were the comments by Tristan, Xivi76 and ProfM good enough to help you settle this issue on your own? $\endgroup$ Commented Sep 5, 2021 at 23:01

0