<div>Dear Stefano,</div><div>It does not help.</div><div> </div><div>30.09.2019, 00:16, "Stefano de Gironcoli" <degironc@sissa.it>:</div><blockquote><div bgcolor="#FFFFFF"><p>did you try using mixing_mode='local_tf' ?</p><p>stefano</p><div>On 29/09/19 16:08, Andrey Chibisov wrote:</div><blockquote>
<pre class="0182442e7908a18bc25d80212d9cd3cbe8d7c34db0da9e6370c8a87217a69d47moz-quote-pre">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: <a class="abc4448685a2998ff26ac1389283356e499caf9c18d52a041ed62b7164c9779dmoz-txt-link-freetext" href="https://www.researchgate.net/profile/A_Chibisov">https://www.researchgate.net/profile/A_Chibisov</a>
<a class="abc4448685a2998ff26ac1389283356e499caf9c18d52a041ed62b7164c9779dmoz-txt-link-freetext" href="https://www.linkedin.com/in/andrey-chibisov-98625355/">https://www.linkedin.com/in/andrey-chibisov-98625355/</a>
</pre>
<br />
<pre class="0182442e7908a18bc25d80212d9cd3cbe8d7c34db0da9e6370c8a87217a69d47moz-quote-pre">_______________________________________________
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</blockquote></div>,<p>_______________________________________________<br />Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br />users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></blockquote><div> </div><div> </div><div>-- <br />Best regards,<br />Dr. Andrey Chibisov, Ph.D.</div><div>Senior Researcher,<br />Laboratory of Numerical Methods in Mathematical Physics,<br />Computing Center of the Russian Academy of Sciences.<br />Khabarovsk, Russia<br />Web page: https://www.researchgate.net/profile/A_Chibisov</div><div>https://www.linkedin.com/in/andrey-chibisov-98625355/</div><div> </div>