[Wannier] Error in Symmetry Fitting for Noncollinear QE-Wannier90 Interface: Seeking Solutions(Add details)
郝德博
haodb at bgi-graphene.com
Thu Feb 27 09:56:17 CET 2025
Dear All,
When performing noncollinear calculations with pw.x (qe_version=7.0) and interfacing with Wannier90, can the symmetries of the Wannier Hamiltonian be fitted?
I tried to use the following steps, but an error occurred after pw2wannier90.x calculation.
My input files are as follows:
-----------------------------------scf input-------------------------------------------
&CONTROL
calculation = 'scf',
nstep = 200,
outdir = './tmp',
prefix = 'Co_gra',
pseudo_dir = '/public23/home/a21000450/data/pseudo/rel_NC',
/
&SYSTEM
degauss = 0.01,
ecutwfc = 90,
occupations = 'smearing',
smearing = 'gaussian',
vdw_corr = 'DFT-D3',
ibrav = 0,
nat = 5,
ntyp = 2,
noncolin = .true.
lspinorb = .true.
starting_magnetization(2) = 0.5
/
&ELECTRONS
conv_thr = 1d-08,
diagonalization = 'david',
electron_maxstep = 200,
mixing_beta = 0.1,
mixing_mode = 'local-TF',
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
/
ATOMIC_SPECIES
C 12.0107 C.rel-pbe-nc.UPF
Co 58.9332 Co.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
Co 0.6666670000 0.6666670000 0.3583310000 0 0 0
Co 0.0000000000 0.0000000000 0.4337999152
Co 0.3333330000 0.3333330000 0.5099237069
C 0.3333330000 0.3333330000 0.5897320136
C 0.6666670000 0.6666670000 0.5886310913
K_POINTS automatic
9 9 1 0 0 0
CELL_PARAMETERS angstrom
2.484288 0.000000 0.000000
1.242144 2.151457 0.000000
0.000000 0.000000 26.256826
-----------------------------------nscf input-------------------------------------------
&CONTROL
calculation = 'nscf',
nstep = 200,
outdir = './tmp',
prefix = 'Co_gra',
pseudo_dir = '/public23/home/a21000450/data/pseudo/rel_NC',
disk_io='low',
wf_collect=.true.
/
&SYSTEM
degauss = 0.01,
ecutwfc = 90,
occupations = 'smearing',
smearing = 'gaussian',
vdw_corr = 'DFT-D3',
ibrav = 0,
nat = 5,
ntyp = 2,
noncolin = .true.
lspinorb = .true.
starting_magnetization(2) = 0.5
nosym = .true.
/
&ELECTRONS
conv_thr = 1d-08,
diagonalization = 'david',
electron_maxstep = 200,
mixing_beta = 0.1,
mixing_mode = 'local-TF',
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
/
ATOMIC_SPECIES
C 12.0107 C.rel-pbe-nc.UPF
Co 58.9332 Co.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS crystal
Co 0.6666670000 0.6666670000 0.3583310000 0 0 0
Co 0.0000000000 0.0000000000 0.4337999152
Co 0.3333330000 0.3333330000 0.5099237069
C 0.3333330000 0.3333330000 0.5897320136
C 0.6666670000 0.6666670000 0.5886310913
CELL_PARAMETERS angstrom
2.484288 0.000000 0.000000
1.242144 2.151457 0.000000
0.000000 0.000000 26.256826
K_POINTS crystal
100
0.00000000 0.00000000 0.00000000 1.000000e-02
0.00000000 0.10000000 0.00000000 1.000000e-02
0.00000000 0.20000000 0.00000000 1.000000e-02
0.00000000 0.30000000 0.00000000 1.000000e-02
0.00000000 0.40000000 0.00000000 1.000000e-02
0.00000000 0.50000000 0.00000000 1.000000e-02
0.00000000 0.60000000 0.00000000 1.000000e-02
0.00000000 0.70000000 0.00000000 1.000000e-02
0.00000000 0.80000000 0.00000000 1.000000e-02
0.00000000 0.90000000 0.00000000 1.000000e-02
0.10000000 0.00000000 0.00000000 1.000000e-02
0.10000000 0.10000000 0.00000000 1.000000e-02
0.10000000 0.20000000 0.00000000 1.000000e-02
0.10000000 0.30000000 0.00000000 1.000000e-02
0.10000000 0.40000000 0.00000000 1.000000e-02
0.10000000 0.50000000 0.00000000 1.000000e-02
0.10000000 0.60000000 0.00000000 1.000000e-02
0.10000000 0.70000000 0.00000000 1.000000e-02
0.10000000 0.80000000 0.00000000 1.000000e-02
0.10000000 0.90000000 0.00000000 1.000000e-02
0.20000000 0.00000000 0.00000000 1.000000e-02
0.20000000 0.10000000 0.00000000 1.000000e-02
0.20000000 0.20000000 0.00000000 1.000000e-02
0.20000000 0.30000000 0.00000000 1.000000e-02
0.20000000 0.40000000 0.00000000 1.000000e-02
0.20000000 0.50000000 0.00000000 1.000000e-02
0.20000000 0.60000000 0.00000000 1.000000e-02
0.20000000 0.70000000 0.00000000 1.000000e-02
0.20000000 0.80000000 0.00000000 1.000000e-02
0.20000000 0.90000000 0.00000000 1.000000e-02
0.30000000 0.00000000 0.00000000 1.000000e-02
0.30000000 0.10000000 0.00000000 1.000000e-02
0.30000000 0.20000000 0.00000000 1.000000e-02
0.30000000 0.30000000 0.00000000 1.000000e-02
0.30000000 0.40000000 0.00000000 1.000000e-02
0.30000000 0.50000000 0.00000000 1.000000e-02
0.30000000 0.60000000 0.00000000 1.000000e-02
0.30000000 0.70000000 0.00000000 1.000000e-02
0.30000000 0.80000000 0.00000000 1.000000e-02
0.30000000 0.90000000 0.00000000 1.000000e-02
0.40000000 0.00000000 0.00000000 1.000000e-02
0.40000000 0.10000000 0.00000000 1.000000e-02
0.40000000 0.20000000 0.00000000 1.000000e-02
0.40000000 0.30000000 0.00000000 1.000000e-02
0.40000000 0.40000000 0.00000000 1.000000e-02
0.40000000 0.50000000 0.00000000 1.000000e-02
0.40000000 0.60000000 0.00000000 1.000000e-02
0.40000000 0.70000000 0.00000000 1.000000e-02
0.40000000 0.80000000 0.00000000 1.000000e-02
0.40000000 0.90000000 0.00000000 1.000000e-02
0.50000000 0.00000000 0.00000000 1.000000e-02
0.50000000 0.10000000 0.00000000 1.000000e-02
0.50000000 0.20000000 0.00000000 1.000000e-02
0.50000000 0.30000000 0.00000000 1.000000e-02
0.50000000 0.40000000 0.00000000 1.000000e-02
0.50000000 0.50000000 0.00000000 1.000000e-02
0.50000000 0.60000000 0.00000000 1.000000e-02
0.50000000 0.70000000 0.00000000 1.000000e-02
0.50000000 0.80000000 0.00000000 1.000000e-02
0.50000000 0.90000000 0.00000000 1.000000e-02
0.60000000 0.00000000 0.00000000 1.000000e-02
0.60000000 0.10000000 0.00000000 1.000000e-02
0.60000000 0.20000000 0.00000000 1.000000e-02
0.60000000 0.30000000 0.00000000 1.000000e-02
0.60000000 0.40000000 0.00000000 1.000000e-02
0.60000000 0.50000000 0.00000000 1.000000e-02
0.60000000 0.60000000 0.00000000 1.000000e-02
0.60000000 0.70000000 0.00000000 1.000000e-02
0.60000000 0.80000000 0.00000000 1.000000e-02
0.60000000 0.90000000 0.00000000 1.000000e-02
0.70000000 0.00000000 0.00000000 1.000000e-02
0.70000000 0.10000000 0.00000000 1.000000e-02
0.70000000 0.20000000 0.00000000 1.000000e-02
0.70000000 0.30000000 0.00000000 1.000000e-02
0.70000000 0.40000000 0.00000000 1.000000e-02
0.70000000 0.50000000 0.00000000 1.000000e-02
0.70000000 0.60000000 0.00000000 1.000000e-02
0.70000000 0.70000000 0.00000000 1.000000e-02
0.70000000 0.80000000 0.00000000 1.000000e-02
0.70000000 0.90000000 0.00000000 1.000000e-02
0.80000000 0.00000000 0.00000000 1.000000e-02
0.80000000 0.10000000 0.00000000 1.000000e-02
0.80000000 0.20000000 0.00000000 1.000000e-02
0.80000000 0.30000000 0.00000000 1.000000e-02
0.80000000 0.40000000 0.00000000 1.000000e-02
0.80000000 0.50000000 0.00000000 1.000000e-02
0.80000000 0.60000000 0.00000000 1.000000e-02
0.80000000 0.70000000 0.00000000 1.000000e-02
0.80000000 0.80000000 0.00000000 1.000000e-02
0.80000000 0.90000000 0.00000000 1.000000e-02
0.90000000 0.00000000 0.00000000 1.000000e-02
0.90000000 0.10000000 0.00000000 1.000000e-02
0.90000000 0.20000000 0.00000000 1.000000e-02
0.90000000 0.30000000 0.00000000 1.000000e-02
0.90000000 0.40000000 0.00000000 1.000000e-02
0.90000000 0.50000000 0.00000000 1.000000e-02
0.90000000 0.60000000 0.00000000 1.000000e-02
0.90000000 0.70000000 0.00000000 1.000000e-02
0.90000000 0.80000000 0.00000000 1.000000e-02
0.90000000 0.90000000 0.00000000 1.000000e-02
-----------------------------------pw2wannier input-------------------------------------------
&inputpp
outdir='./tmp'
prefix='Co_gra',
seedname = 'Co_gra'
write_unk = .true.
write_dmn = .true. ! Additional input for symmetry-adapted mode
/
------------------------------pw2wannier output----------------------------------
Error in routine compute_dmn (1):
Non-collinear not implemented
-----------------------------------------------------------------------------------------
Are there any other approaches to fit the symmetries of the Wannier Hamiltonian?
Best regards,
Debo Hao
Beijing Graphene Institute, China
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