By "not run" I mean that it will immmediately give back an error
message. I reattach the input codes: when running the hp.in after the
scf.in, the hp.x routine will not function properly, alleging the
incorrect quantum numbers are assigned.
Álvaro
El 2023-01-12 17:53, Paolo Giannozzi escribió:
On 1/12/23 04:53, a.pramos wrote:
First of all, when including a V parameter in the SCF run between both
Ni-3d - O-2p and and Ni-4s - O-2p pairs, the SCF code will not run.
what does it mean "will not run"?
When deleting these interactions, and accounting only for the U
parameter for Ni-3d and Ni-4s, as in the input I attach, the SCF will
be completed smoothly
the input NiOHOpthp.in you provided has all U and V parameters and
works for me (at least with the development version)
but the hp code won't recognize DFT+U is active. I attach you the
inputs of the SCF and HP, as well as the output of HP with the error.
I don't see any HP input and output
Paolo
Best regards,
Álvaro
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&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='NiOHSCF',
pseudo_dir = './qe-7.1/pseudo/'
outdir = 'NiOHSCF'
/
&system
ibrav=0
nat= 5
ntyp= 3
ecutwfc=130.0
ecutrho=1040.0
nspin=2
input_dft='PBE'
tot_magnetization=2
starting_magnetization(1)=1
starting_charge(1)=+2
occupations='fixed'
/
&electrons
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.7
conv_thr = 1.0d-5
/
ATOMIC_SPECIES
Ni 58.693 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
H 1.0079 H.pbe-rrkjus_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Ni 0.0000000000 0.0000000000 -0.0000000000
H 0.3333260306 0.6666739694 0.5728267824
H 0.6666739694 0.3333260306 0.4271732176
O 0.3333740065 0.6666259935 0.7731479583
O 0.6666259935 0.3333740065 0.2268520417
*
HUBBARD (ortho-atomic)
U Ni-3d 1D-7
U Ni-4s 1D-7
U H-1s 1D-7
U O-2p 1D-7
V Ni-3d H-1s 1 2 1D-7
V Ni-3d H-1s 1 3 1D-7
V Ni-3d O-2p 1 4 1D-7
V Ni-3d O-2p 1 5 1D-7
V H-1s O-2p 2 4 1D-7
V H-1s O-2p 2 5 1D-7
V H-1s H-1s 2 3 1D-7
V O-2p O-2p 4 5 1D-7
K_POINTS automatic
8 8 3 0 0 0
CELL_PARAMETERS angstrom
1.582744879 -2.740975812 0.000034978
1.582744879 2.740975812 -0.000034978
-0.000000000 -0.000060002 4.704753810
&INPUTHP
prefix="NiOHSCF"
outdir='NiOHSCF'
nq1=3
nq2=3
nq3=2
conv_thr_chi = 1.0d-5
iverbosity = 2
/
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
