Dear 郝德博,
As you can see, the noncolinear calculations are not implemented in the
pw2wannier90 interface.
However, this limitation has been recently removed in the wannier-berri
package, see
https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html
Eploying the interface of IrRep code, it can generate a .dmn file for
wanier90 (also, for DFT codes QE, vasp, abinit). Moreover, it can
perform wannierisation itself, including the use of Frozen window.
Please, refer to documentation of WannierBerri for more information.
Regards,
Stepan Tsirkin.
On 2/27/25 09:56, 郝德博 wrote:
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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