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<p><font face="Helvetica, Arial, sans-serif">Dear Andrey,</font></p>
<p><font face="Helvetica, Arial, sans-serif">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.<br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">Hope this helps,</font></p>
<p><font face="Helvetica, Arial, sans-serif">José Carlos Conesa</font><br>
</p>
<div class="moz-cite-prefix">El 29/09/2019 a las 16:08, Andrey
Chibisov escribió:<br>
</div>
<blockquote type="cite"
cite="mid:8058191569766099@myt5-5e0e3f348369.qloud-c.yandex.net">
<pre class="moz-quote-pre" wrap="">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="moz-txt-link-freetext" href="https://www.researchgate.net/profile/A_Chibisov">https://www.researchgate.net/profile/A_Chibisov</a>
<a class="moz-txt-link-freetext" href="https://www.linkedin.com/in/andrey-chibisov-98625355/">https://www.linkedin.com/in/andrey-chibisov-98625355/</a>
</pre>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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</blockquote>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766</pre>
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