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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
