[Pw_forum] Help

[Pascal BOULET]

Hello,

It seems that the answer is in the error message: you cannot combine structural optimization with full LDA+U. And as far I know, it is also true for optimization + SOC: they are NOT compatible. So you should better first optimize your structure with a "standard" method and then switch on LDA+U and SOC.

HTH
pascal

Shahid Sattar <sattar28 at hotmail.com> wrote:Dear QE Fellows,

I am trying to apply LDA+U+SOC Scheme on Mn-doped silicon system (Magnetism is also incorporated). I am using version espresso-5.0.2. After running till first scf cycle (couple of iterations), when it comes to write the forces acting and coordinates of relaxed system, the calculation is crashed with the following error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine force_hub (1):
      forces in full LDA+U scheme are not yet implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

.......

Can somebody check the input and suggest some solution? 

Thank you in advance. Below is the input:

-----------------------------------------------------------------------------
&control
    calculation='relax',
    restart_mode='from_scratch',
    prefix='sil',
   ! verbosity='high',
   ! tprnfor=.true.
    pseudo_dir = '/home/sattar',
    etot_conv_thr=1.0d-4,           ! Total Energy conf. for ionic min.
    forc_conv_thr=1.0d-3,           ! Force conv for ion min.
   ! tstress=.true.
    nstep=150,
    outdir='tmp/',
 /
&system
    ibrav = 4,
    a=15.44, b=15.44, c=25,
    cosab=-0.5, cosbc=0.0, cosac=0.0
    nat=34, ntyp= 3,
    ecutwfc = 40,ecutrho=350,
    occupations='smearing', smearing='fd', degauss=0.01
    nspin =4,
    starting_magnetization(1)= 0.0
    starting_magnetization(2)= 0.5
    lda_plus_u = .true.
    lda_plus_u_kind = 1
    lspinorb=.true.,
    noncolin=.true.,
    Hubbard_U(2) = 4.0,
    Hubbard_J=0.0
    nosym = .FALSE.
 /
 &electrons
    mixing_beta = 0.3,
    conv_thr =  1.0d-7,
    electron_maxstep=300,
 /
&CELL
    cell_dynamics='bfgs',
 /
&IONS
    ion_dynamics='bfgs',
/
ATOMIC_SPECIES
Si  28.086  Si.pbe-n-rrkjus_psl.0.1.UPF
Mn 54.938  Mn.rel-pbe-spn-rrkjus_psl.0.2.3.UPF
ATOMIC_POSITIONS (angstrom)
Si ....
Mn ....
;;;
;;;
;;;
;;;
;;;

K_POINTS AUTOMATIC
4 4 1 0 0 0
--------------------------------------------------------------------------------

-- 
Kind Regards,
*Shahid Sattar*
Ph. D. Student
Material Science and Engineering (MSE)
KAUST 		 	   		  _______________________________________________
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>-----------------
Pascal Boulet
Aix-Marseille University 
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email: pascal.boulet at univ-amu.fr
Tel. +33 413 55 18 10
Fax  +33 413 55 18 50
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