[QE-users] error when doing scf calculation with Hubbard U and in QE 7.1
None
west_lifer at 163.com
Wed Sep 7 14:51:39 CEST 2022
There is an error when doing scf calculation with Hubbard U and fully relativistic norm-conserving pseudopotentials (NCPP) in QE 7.1.
%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine offset_atom_wfc (1):
Mismatch between the requested and available manifolds
%%%%%%%%%%%%%%%%%%%%%%%%
(1) First, I test scf calculation with Hubbard U and scalar relativistic NCPP, it works succefully.
(2) Then, I test the same scf calculation with Hubbard U and fully relativistic NCPP, it reports the above error. Here, we don't add the lspinorb=.true., and noncolin=.true. parameters, the input is the same as the calculation with scalar relativistic NCPP. Just simply replace the SR-PP by FR-PP.
...............................................Here is the input parameters..........................................
&CONTROL
calculation = 'vc-relax'
outdir = 'dir'
prefix = 'hcp_Ru'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
/
&SYSTEM
a = 2.668139862
c = 4.270144954
ecutwfc = 80
ecutrho = 360
ibrav = 4
nat = 2
ntyp = 1
occupations = 'smearing'
smearing = 'mv'
degauss = 0.01
/
&ELECTRONS
conv_thr = 1.0d-8
electron_maxstep = 100
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Ru 101.07000 Ru_ONCV_PBE_fr.upf
HUBBARD {atomic}
U Ru-4d 4.5
ATOMIC_POSITIONS {crystal}
Ru 0.6666666667 0.3333333333 0.2500000000 0 0 0
Ru 0.3333333333 0.6666666667 0.7500000000 0 0 0
K_POINTS {automatic}
5 5 3 0 0 0
===================The attachment are the input files and error========Please chek it==================
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