[Wannier] 回复： Error in Symmetry Fitting for Noncollinear QE-Wannier90 Interface: Seeking Solutions(Add details)

郝德博 haodb at bgi-graphene.com
Fri Feb 28 09:30:02 CET 2025 

Dear Stepan Tsirkin,
Thank you very much, this information was very helpful to me.
Best regards,
Debo Hao
Beijing Graphene Institute, China
------------------------------------------------------------------
发件人：Stepan Tsirkin <stepan.tsirkin at ehu.eus>
发送时间：2025年2月27日(星期四) 19:36
收件人："郝德博"<haodb at bgi-graphene.com>; wannier<wannier at lists.quantum-espresso.org>
抄　送："宋克楠"<songkn at bgi-graphene.com>
主　题：Re: [Wannier] Error in Symmetry Fitting for Noncollinear QE-Wannier90 Interface: Seeking Solutions(Add details)
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 <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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