[QE-users] Problem with SCF including spin-orbit coupling

[pboulet]

Hello Marko,

Thank you for your prompt response.

I copy-pasted the wrong input file. The right one is a SCF one (the nscf should be subsequent to scf):
&CONTROL
  calculation   ='scf',
  nstep         = 200,
  etot_conv_thr = 1.d-7,
!  forc_conv_thr = 1.d-4,
  wfcdir        = './WFC' ,
!  tstress       = .true.,
  prefix        = 'STe_scf_LS',
  pseudo_dir    = '/scratch/cnt0022/pmc6881/paboulet/pseudo/',
  verbosity     = 'high',
  restart_mode  = ‘from_scratch',
  wf_collect    = .true.,
  disk_io       = 'high',

The rest is the same as in my previous email, except for the k-points: 12x12x4 1 1 1, as in the non-SO optimisation.

Pascal


> Le 19 déc. 2019 à 17:42, Mladenovic Marko <marko.mladenovic at epfl.ch> a écrit :
> 
> Hello Pascal,
> 
> it seems that you are performing a non-scf calculation (calculation   ='nscf') and you are restarting an other calculation (restart_mode  = 'restart'). Is this what you want?
> 
> Best,
> Marko
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of pboulet <pascal.boulet at univ-amu.fr>
> Sent: Thursday, December 19, 2019 5:03:40 PM
> To: Quantum Espresso users Forum
> Subject: [QE-users] Problem with SCF including spin-orbit coupling
>  
> Dear All,
> 
> I have some troubles with a SCF calculation using SOC (QE 6.1).
> I have optimised a structure with non-SOC pseudopotentials and now I want to perform a SCF calculation by including SOC to get the electronic band structure. The problem is that the SCF diverges right away as you can see here:
> >>>>
> Self-consistent Calculation
> 
>      iteration #  1     ecut=    35.00 Ry     beta=0.10
>      Davidson diagonalization with overlap
>      ethr =  1.00E-05,  avg # of iterations = 14.2
> 
>      negative rho (up, down):  8.197E+02 0.000E+00
> 
>      total cpu time spent up to now is     2293.7 secs
> 
>      total energy              =  -16093.90449193 Ry
>      Harris-Foulkes estimate   =  -18277.15379034 Ry
>      estimated scf accuracy    < 5077678.52441197 Ry
> 
>      iteration #  2     ecut=    35.00 Ry     beta=0.10
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  5.0
> 
>      negative rho (up, down):  2.677E+03 0.000E+00
> 
>      total cpu time spent up to now is     3119.6 secs
> 
>      total energy              =   79024.56634461 Ry
>      Harris-Foulkes estimate   =  -17101.52000727 Ry
>      estimated scf accuracy    < 4036754.22296032 Ry
> 
>      iteration #  3     ecut=    35.00 Ry     beta=0.10
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  6.0
> 
>      negative rho (up, down):  2.815E+03 0.000E+00
> 
>      total cpu time spent up to now is     4658.4 secs
> 
>      total energy              =  132135.46722241 Ry
>      Harris-Foulkes estimate   = -142275.32127673 Ry
>      estimated scf accuracy    < 6116470.38137350 Ry
> <<<<<
>  
> I am using PAW pseudopotentials (Ba, Rh, Ge and S) from the PSL library.  The cg diagonalisation does not solve the problem. 
> 
> Here is a piece of the input file:
> &CONTROL
>   calculation   ='nscf',
>   nstep         = 300,
>   etot_conv_thr = 1.d-7,
>   forc_conv_thr = 1.d-4,
>   wfcdir        = './WFC' ,
>   prefix        = 'STe_nscf_LS',
>   pseudo_dir    = '/scratch/cnt0022/pmc6881/paboulet/pseudo/',
>   verbosity     = 'high',
>   restart_mode  = 'restart',
>   wf_collect    = .true.,
>   disk_io       = 'high',
> /
> &SYSTEM
> !  celldm(1)   = 1.0,
>   nat         = 52,
>   ntyp        = 5,
>   ibrav       = 0,
>   ecutwfc     = 35.d0,
>   ecutrho     = 350.d0,
>   occupations = 'fixed',
>   nbnd        = 630,
>   lspinorb    = .true.,
>   noncolin    = .true.,
>   nr1 = 72, nr2 = 72, nr3 = 360,
> /
> &ELECTRONS
>   electron_maxstep = 200,
>   conv_thr         = 1.d-10,
>   mixing_beta      = 0.2d0,
>   diagonalization  = 'david',
> /
> 
> K_POINTS automatic
> 16 16 8 0 0 0
> 
> ATOMIC_SPECIES
> Ba 137.3270   Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,
> Rh 102.9055   Rh.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,
> Ge  72.6400   Ge.rel-pbe-dn-kjpaw_psl.1.0.0.UPF,
> S   32.0650   S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,
> Te 127.6000   Te.rel-pbe-dn-kjpaw_psl.0.2.2.UPF
> 
> etc…
> 
> 
> Do you have a special recipe for this type of calculation?
> 
> Thank you,
> Best regards
> 
> Pascal Boulet
> —
> Professor in computational materials - DEPARTMENT OF CHEMISTRY
> Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
> 
> 
> 
> 
> 
> 
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191219/21677199/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 1585 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191219/21677199/attachment.p7s>