Dear All,
I just want to check DFT+U+V for a simple case (before going beyond), Si
with qe-7.1.
PWSCF runs well. However, the self-consistent U V calculation with hp.x
stops with the following message
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine hp_readin (1):
The HP code can be used only when lda_plus_u=.true.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Since qe-7.1, the flag lda_plus_u=.true. is not needed. Input files are
below.
Can you tell me how to overcome this, please?
Many thanks,
Quang
PhD, VNU University of Engineering and Technology, Hanoi, Vietnam
---PW input--------
&control
prefix = 'Si',
calculation = 'scf',
verbosity = 'high',
pseudo_dir = '~/pseudo/PBE'
outdir = './tmp',
/
&system
ibrav = 2, celldm(1) = 10.261212854,
nat = 2,
ntyp = 1,
ecutwfc = 60,
! occupations = ’smearing’, smearing = ’mv’, degauss = 0.01,
starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05,
/
&electrons
conv_thr = 1.0D-10,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal
Si 0.000 0.000 0.000
Si 0.250 0.250 0.250
K_POINTS automatic
6 6 6 0 0 0
HUBBARD {ortho-atomic}
V Si-3p Si-3p 1 1 0.01
V Si-3p Si-3s 1 1 0.01
V Si-3s Si-3s 1 1 0.01
V Si-3s Si-3p 1 1 0.01
V Si-3p Si-3p 1 2 0.01
V Si-3p Si-3s 1 2 0.01
V Si-3s Si-3s 1 2 0.01
V Si-3s Si-3p 1 2 0.01
--------
HP input
&inputhp
prefix = 'Si'
outdir = './tmp'
lmin = 1
nq1 = 2, nq2 = 2, nq3 = 2
conv_thr_chi = 1.d-6
iverbosity = 2
/
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