I encountered a problem while performing the "vc-relax" calculations:
“Atomic wfc used for LDA+U Projector are NOT orthogonalized”
When the pressure is less than or equal to 10 GPa, this error does not occur.
However, when the pressure is increased to 15 or 20 GPa, an error is reported.
I tried using parameter of "U_projection_type = 'ortho-atomic'", but it still
couldn't solve the problem.
How should I solve this problem?
Here is my .in file.
&CONTROL
calculation = "vc-relax"
prefix = 'B1'
outdir = './scratch/'
pseudo_dir = '/public3/home/m6s000443/FeO-vc-relax/pseudo'
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0,
nat = 4,
ntyp = 3,
ecutwfc = 80,
ecutrho = 700.0,
nspin = 2,
nbnd = 80,
starting_magnetization(1)=4.0,
starting_magnetization(2)=-4.0,
occupations='smearing',
smearing='mv',
degauss=0.02
tot_magnetization = 0.0
lda_plus_u = .true.,
lda_plus_u_kind = 0,
Hubbard_U(1) = 3.3734
Hubbard_U(2) = 3.3734
starting_ns_eigenvalue(3,2,1) = 1
starting_ns_eigenvalue(3,1,2) = 1
!U_projection_type = 'ortho-atomic'
/
&ELECTRONS
conv_thr = 1.d-10
mixing_beta = 0.3
electron_maxstep = 200
mixing_fixed_ns = 200
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
press = 200
press_conv_thr = 0.5
/
ATOMIC_SPECIES
Fe1 55.845 026-Fe-lda-sp-bm3.vdb
Fe2 55.845 026-Fe-lda-sp-bm3.vdb
O 15.999 008-O-ca--bm3.vdb
CELL_PARAMETERS (angstrom)
0.0000000000000000 2.1312141418500001 2.1312141418500001
4.2624282837000003 0.0000000000000000 4.2624282837000003
2.1312141418500001 2.1312141418500001 0.0000000000000000
ATOMIC_POSITIONS (crystal)
Fe1 0.0000000000000000 0.0000000000000000 0.0000000000000000
Fe2 0.0000000000000000 0.5000000000000000 0.0000000000000000
O 0.5000000000000000 0.2500000000000000 0.5000000000000000
O 0.5000000000000000 0.7500000000000000 0.5000000000000000
K_POINTS { automatic }
12 12 12 0 0 0
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