Dear QE users, I'm trying to do a DFT+U calculation on the material monolayer 1T' WTe2, which is known to have strong SOC effects. It is mentioned in Hubbard_input.pdf (quantum-espresso.org) <https://www.quantum-espresso.org/Doc/user_guide_PDF/Hubbard_input.pdf> that "however, Liechtenstein’s DFT+U supports the noncollinear spin-polarized case, and so if you use this case then the code will automatically switch to the Liechtenstein’s DFT+U". The documentation however doesn't explicitly mention how to carry out a noncollinear DFT+U calculation. Currently I'm using the following input file:
&CONTROL calculation = 'scf' etot_conv_thr = 1.2000000000d-04 forc_conv_thr = 1.0000000000d-04 outdir = './' prefix = 'WTe2' pseudo_dir = '../pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 7.3498618000d-03 ecutrho = 640 ecutwfc = 80 ibrav = 0 nat = 6 nosym = .false. ntyp = 2 occupations = 'smearing' smearing = 'gaussian' noncolin = .true. lspinorb = .true. / &ELECTRONS conv_thr = 2.4000000000d-09 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Te 127.6 Te_pbe_v1.uspp.F.UPF W 183.84 W_pbe_v1.2.uspp.F.UPF CELL_PARAMETERS (angstrom) 6.336599029 0.000000000 0.000000000 0.000000000 3.520370517 0.000000000 0.000000000 0.000000000 20.160000000 ATOMIC_POSITIONS (crystal) W 0.8214704044 0.7500000000 0.4951630000 1 1 0 W 0.1785295956 0.2500000000 0.5048380000 1 1 0 Te 0.0812386096 0.7500000000 0.6035080000 1 1 0 Te 0.5726099734 0.2500000000 0.5730930000 1 1 0 Te 0.4273900266 0.7500000000 0.4269070000 1 1 0 Te 0.9187613904 0.2500000000 0.3964920000 1 1 0 HUBBARD (ortho-atomic) U W-5d 4 J W-5d 4 K_POINTS automatic 40 40 1 0 0 0 This input file however results in "Noncollinear case is not supported". I'm wondering how I should modify it to let it work. Best regards, Jinyuan
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