I want to work with GGA +U on Quantum espresso to calculate the electronic properties of Ni Co co-doped ZnO system, but I can't figure out how to use the hp.x program for my system to calculate the Hubbard parametre for each element
is there someone who can give me an example of an input and output file of hp.x program to better understand how I work with it.
my input files for SCF:
&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
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
and NSCF:
&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
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
