[QE-users] Ce19O32 cluster does not convergence
Andrey Chibisov
andreichibisov at yandex.ru
Mon Sep 30 06:53:53 CEST 2019
Dear Paolo,
Yes, I can't get convergence of the first scf cycle.
> does it work with smearing?
I tried with smearing and I have the same situation. The first scf cycle doesn't get convergence.
> it work with smearing (and a larger value for degauss)
Do you mean a small value for degauss, not larger value?
30.09.2019, 04:52, "Paolo Giannozzi" <p.giannozzi at gmail.com>:
> You can't get convergence of the scf cycle, or of the structural optimization? In the former case, does it work with smearing (and a larger value for degauss) instead of fixed occupations?
>
> Paolo
>
> PG
>
> On Sun, Sep 29, 2019 at 4:09 PM Andrey Chibisov <andreichibisov at yandex.ru> wrote:
>> 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/
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
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>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ,
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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--
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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