Dear QE Users, Greetings! I met a problem when performing a spin polarized calculation for propanethiol radical. In my input file, I tried either starting_magnetization or tot_magnetization to specify the charge (for radical it should be one). However, it returned error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine gcx_spin_vec (23): not implemented %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Based on some preliminary tests, I assume it is the functional “optbk88” I specified that cause this issue. When I delete the line “input_dft="optbk88",“ everything turned to normal and the calculation performed well. I’m wondering is spin-polarized calculation only available for standard functionals such as PBE? Is there any method to complete the calculation even for the special functional I was using? I attached my input file below. Thanks in advance for any possible instruction!! ===========================Start Input============================= &CONTROL Calculation='relax', restart_mode='from_scratch', prefix = "opt_but_rad" outdir = "./agr7r7", pseudo_dir = "./pseudo", tstress = .true. verbosity = 'high' nstep =200, / &SYSTEM ibrav = 0, nat = 14, ntyp = 3, ecutwfc = 50, ecutrho = 500, Occupations='smearing', smearing='mp', degauss=0.01, input_dft="optbk88", nspin=2, starting_magnetization(3)=0.5, / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.1, / &IONS ion_dynamics='bfgs', / ATOMIC_SPECIES C 12 C.pbe-n-kjpaw_psl.1.0.0.UPF H 1 H_ONCV_PBE-1.0.oncvpsp.upf S 32 s_pbe_v1.4.uspp.F.UPF CELL_PARAMETERS { angstrom } 20 0.0000000000 0.0000000000 0 20 0.0000000000 0.0000000000 0.0000000000 25.000000000 ATOMIC_POSITIONS { angstrom } C 6.059734553 1.475507934 5.565076758 C 4.651389755 1.644740158 6.112068569 C 4.592413786 2.586097210 7.317161411 C 3.191808291 2.665386568 7.918884861 H 4.243751235 0.655508632 6.384877558 H 4.000403238 2.038786944 5.310877338 H 6.719579318 0.981099045 6.294431473 H 6.506116287 2.442927465 5.291747974 H 2.876212391 1.689984978 8.322743335 H 2.454522184 2.960146403 7.157128681 H 5.307731228 2.249747723 8.087154664 H 4.929061199 3.590670983 7.005894550 H 3.140477546 3.399385019 8.736327907 S 6.077139867 0.411189119 4.047929660 K_POINTS { automatic} 1 1 1 0 0 0 ==========================End Input============================= Best regards Ziheng Shen PhD Student @ Georgia Institute of Technology
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