[Wannier] Error in Symmetry Fitting for Noncollinear QE-Wannier90 Interface: Seeking Solutions(Add details)
Stepan Tsirkin
stepan.tsirkin at ehu.eus
Thu Feb 27 12:36:44 CET 2025
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
>
> _______________________________________________
> Wannier mailing list
> Wannier at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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