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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