Re: [QE-users] Ce19O32 cluster does not convergence

Mon, 30 Sep 2019 03:55:41 -0700 


Dear Andrey
I see that you are trying to relax your cluster. I suppose that the Ce f electrons require some correction to delocalization, as suggested by José. But this is not enough in the case of EXX, because the first scf step in the inner EXX loop is a GGA step and may fail. You can try by using diagonalization='cg', which is more stable than 'david', but my advice is to try with scf_must_converge=.false. This is useful in the case of GGA or DFT+U, because it forces the geometry step even with an unconverged wavefunction. This can help you to cross your system over to structures easier to converge. This is also useful in the case of EXX, because you can enter the first EXX calculation with an unconverged wavefunction, localize it and improve it through smoother inner-loop iterations. 
HTH
Giuseppe


"José C. Conesa" <[email protected]> ha scritto:


Dear Andrey,
This type of system usually needs a DFT+U or hybrid functional treatment, otherwise the electrons are too delocalized. Perhaps this is the reason for lack of convergence. 

Hope this helps,

José Carlos Conesa

El 29/09/2019 a las 16:08, Andrey Chibisov escribió:

Hello.
I study Ce19O32 cluster, but I can't get the total energy convergence.
My input file is:
&CONTROL
calculation ='relax',
restart_mode='from_scratch',
!restart_mode='restart',
wf_collect = .TRUE.,
verbosity='high'
    pseudo_dir='/home/achibisov/CeO2/PBEsol',
    outdir='/home/achibisov/CeO2/Ce19O32/temp',
forc_conv_thr = 0.01
/
&SYSTEM
ibrav=0,
  celldm(1)=47.2431531141d0,
    nat=51,
      ntyp=2,
 ecutwfc = 80.0,
 ecutrho = 800
 nbnd = 216,
   nspin = 2,
tot_magnetization = 0,
!occupations='smearing',
smearing='gaussian', degauss=0.001
!occupations='fixed',
occupations='from_input',
!input_dft='gaup', nqx1=3, nqx2=3, nqx3=3,
!    exxdiv_treatment='none'
!        x_gamma_extrapolation = .false.
/
&ELECTRONS
conv_thr = 1.D-3,
mixing_beta = 0.1,
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
cell_dofree = 'all'
/
ATOMIC_SPECIES
 Ce 140.116000d0 Ce.UPF
 O 15.999400d0 O.UPF
ATOMIC_POSITIONS (crystal)
  Ce   0.4868629311d0   0.3815474927d0   0.3558657432d0
    Ce   0.3771040218d0   0.4904200000d0   0.3549706445d0
      Ce   0.6997754464d0   0.4904200000d0   0.4702201205d0
        Ce   0.4817073780d0   0.4904200000d0   0.6789561145d0
          Ce   0.5929365462d0   0.4904200000d0   0.5766024711d0
            Ce   0.4856620596d0   0.4904200000d0   0.4648645351d0
              Ce   0.5970259661d0   0.4904200000d0   0.3568597695d0
                Ce   0.4878552272d0   0.4904200000d0   0.2520196160d0
                  Ce   0.3758834729d0   0.3812732135d0   0.4636105009d0
                    Ce   0.5946046648d0   0.5992001660d0   0.4665465423d0
                      Ce   0.4834909260d0   0.5989686798d0   0.5739788312d0
Ce 0.4852252352d0 0.7025437161d0 0.4644374565d0 Ce 0.3742294968d0 0.4904200000d0 0.5727685260d0 Ce 0.4868629311d0 0.5992925073d0 0.3558657432d0 Ce 0.3758834729d0 0.5995667865d0 0.4636105009d0 Ce 0.2710982326d0 0.4904200000d0 0.4624561301d0 Ce 0.4852252352d0 0.2782962839d0 0.4644374565d0 Ce 0.4834909260d0 0.3818713202d0 0.5739788312d0 Ce 0.5946046648d0 0.3816398340d0 0.4665465423d0 O 0.4284190778d0 0.6603888564d0 0.4068385834d0 O 0.4284190778d0 0.3204511436d0 0.4068385834d0 O 0.4303395760d0 0.4335412916d0 0.2944091083d0 O 0.5406516600d0 0.3208219210d0 0.5230927952d0 O 0.4268663193d0 0.3204747807d0 0.5205121157d0 O 0.4252404411d0 0.4334727625d0 0.6353234695d0 O 0.4274621721d0 0.4342213819d0 0.5206566174d0 O 0.4294662094d0 0.4340081656d0 0.4077237855d0 O 0.5453391746d0 0.4338342959d0 0.2948938831d0 O 0.5436599091d0 0.3208116404d0 0.4083172133d0 O 0.5435957226d0 0.4343203087d0 0.4082928771d0 O 0.6574624760d0 0.4339635776d0 0.4125821189d0 O 0.3132683540d0 0.4337662653d0 0.5196972618d0 O 0.4303395760d0 0.5472987084d0 0.2944091083d0 O 0.3146749157d0 0.4334990899d0 0.4063334249d0 O 0.6564105394d0 0.5474457199d0 0.5266229596d0 O 0.4268663193d0 0.6603652193d0 0.5205121157d0 O 0.4252404411d0 0.5473672375d0 0.6353234695d0 O 0.3132683540d0 0.5470737347d0 0.5196972618d0 O 0.4274621721d0 0.5466186181d0 0.5206566174d0 O 0.4294662094d0 0.5468318344d0 0.4077237855d0 O 0.6574624760d0 0.5468764224d0 0.4125821189d0 O 0.5416513031d0 0.5466408164d0 0.5220747891d0 O 0.5435957226d0 0.5465196913d0 0.4082928771d0 O 0.3146749157d0 0.5473409101d0 0.4063334249d0 O 0.5416513031d0 0.4341991836d0 0.5220747891d0 O 0.6564105394d0 0.4333942801d0 0.5266229596d0 O 0.5387327326d0 0.4336848904d0 0.6370309595d0 O 0.5406516600d0 0.6600180790d0 0.5230927952d0 O 0.5387327326d0 0.5471551096d0 0.6370309595d0 O 0.5436599091d0 0.6600283596d0 0.4083172133d0 O 0.5453391746d0 0.5470057041d0 0.2948938831d0 
K_POINTS gamma
CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
    0.000000000000d0  1.000000000000d0  0.000000000000d0
      0.000000000000d0  0.000000000000d0  1.000000000000d0
OCCUPATIONS
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000


--
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computing Center of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
https://www.linkedin.com/in/andrey-chibisov-98625355/

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--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766




GIUSEPPE MATTIOLI
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