[QE-users] Ce19O32 cluster does not convergence
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Mon Sep 30 12:54:43 CEST 2019
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" <jcconesa at icp.csic.es> 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
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
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E-mail: <giuseppe.mattioli at ism.cnr.it>
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