[QE-users] Spin polarized calculation not implemented for "optbk88" functional

[Shen, Ziheng]

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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