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" <[email protected]>: > 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 <[email protected]> > 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 [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
