[QE-users] Non-convergence in PWscf without smearing and phonon calculation
ykhuang at dicp.ac.cn
ykhuang at dicp.ac.cn
Tue May 12 11:53:29 CEST 2020
Thanks, Mr. Lorenzo. I will check bands information.
Sorry for absence of input and full-text version of output, because pw.x and ph.x didn't terminate abnormally, the only problem is non-convergence. I don't think it is top-secret too :)
-----------
pw.x input:
-----------
&CONTROL
calculation = 'relax'
forc_conv_thr = 3.8E-4
nstep = 100
outdir = './rutile.Pt.refine/'
prefix = 'opt'
pseudo_dir = './'
restart_mode = 'from_scratch'
tefield = .FALSE.
tprnfor = .TRUE.
verbosity = 'high'
wf_collect = .TRUE.
/
&SYSTEM
ecutrho = 350
ecutwfc = 35
ibrav = 0
nat = 55
nspin = 1
ntyp = 3
/
&ELECTRONS
conv_thr = 1E-06
electron_maxstep = 100
mixing_beta = 0.1
mixing_mode = 'local-TF'
scf_must_converge = .TRUE.
startingwfc = 'random'
/
&IONS
ion_dynamics = 'bfgs'
upscale = 100
/
ATOMIC_SPECIES
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
Ti 47.867 ti_pbe_v1.4.uspp.F.UPF
Pt 151.964 pt_pbe_v1.4.uspp.F.UPF
K_POINTS {automatic}
1 1 1 0 0 0
CELL_PARAMETERS {angstrom}
8.8705000000 0.0000000000 0.0000000000
0.0000000000 6.5445000000 0.0000000000
0.0000000000 0.0000000000 23.5388000000
ATOMIC_POSITIONS {angstrom}
Ti 0.000000000 0.000000000 0.000000000 0 0 0
Ti 1.478446235 3.272250000 0.000000000 0 0 0
O 1.478446235 5.266555485 0.000000000 0 0 0
O 1.478446235 1.277944515 0.000000000 0 0 0
Ti 2.956803765 0.000000000 0.000000000 0 0 0
Ti 4.435250000 3.272250000 0.000000000 0 0 0
O 4.435250000 5.266555485 0.000000000 0 0 0
O 4.435250000 1.277944515 0.000000000 0 0 0
Ti 5.913696235 0.000000000 0.000000000 0 0 0
Ti 7.392053765 3.272250000 0.000000000 0 0 0
O 7.392053765 5.266555485 0.000000000 0 0 0
O 7.392053765 1.277944515 0.000000000 0 0 0
O 0.000990096 3.272250000 1.027003438
O 2.956535742 3.272250000 1.030088346
O 5.915673389 3.272250000 1.026200860
O 0.002730381 0.000000000 1.771507372
O 2.957626547 0.000000000 1.770574457
O 5.912076549 0.000000000 1.765470625
Ti -0.149042545 3.272250000 3.635494646
Ti 1.220219608 0.000000000 3.354968125
O 1.519809683 1.953592632 3.270962766
O 1.519809683 4.590907368 3.270962766
Ti 2.815722073 3.272250000 3.599664003
Ti 4.185011955 0.000000000 3.350232354
O 4.478434753 1.961150212 3.266242802
O 4.478434753 4.583349788 3.266242802
Ti 5.769773830 3.272250000 3.636318355
Ti 7.130467563 0.000000000 3.348023607
O 7.427660991 1.960562682 3.279820296
O 7.427660991 4.583937318 3.279820296
O -0.126984802 0.000000000 4.477988139
O 2.835469237 0.000000000 4.486190985
O 5.775356020 0.000000000 4.436765793
O -0.120256440 3.272250000 5.369461140
O 2.877378049 3.272250000 5.336149746
O 5.812839337 3.272250000 5.380118630
Ti 0.011250264 0.000000000 6.854221194
Ti 1.588264029 3.272250000 6.936639322
O 1.349682653 5.229502390 6.607683750
O 1.349682653 1.314997610 6.607683750
Ti 2.991797544 0.000000000 6.838700295
Ti 4.547112451 3.272250000 6.973798911
O 4.272395104 5.223833695 6.739146219
O 4.272395104 1.320666305 6.739146219
Ti 5.937764793 0.000000000 7.197349201
Ti 7.512336564 3.272250000 7.036544010
O 7.364021842 5.238576093 6.785241391
O 7.364021842 1.305923907 6.785241391
O 0.085622345 3.272250000 8.047925499
O 2.971189423 3.272250000 8.011241902
O 5.946582262 3.272250000 8.038795732
O 0.203787777 0.000000000 8.700899826
O 2.715088300 0.000000000 8.644652557
O 5.864889936 0.000000000 8.820175729
Pt 1.478430000 0.000000000 10.120853317
-----------
ph.x input:
-----------
Normal modes for PtRutile110
&INPUTPH
outdir = './rutile.Pt.refine/'
prefix = 'opt'
tr2_ph = 1.0d-14
ldisp = .TRUE.
nq1 = 1
nq2 = 1
nq3 = 1
amass(1) = 15.9994
amass(2) = 47.867
amass(3) = 151.964
!epsil=.TRUE.
trans=.TRUE.
asr=.TRUE.
fildyn='rutile.11.refine.dynmat'
/
Thanks again for your immediate and friendly reply.
> -----Original Messages-----
> From: "Lorenzo Paulatto" <paulatz at gmail.com>
> Sent Time: 2020-05-12 17:10:18 (Tuesday)
> To: users at lists.quantum-espresso.org
> Cc:
> Subject: Re: [QE-users] Non-convergence in PWscf without smearing and phonon calculation
>
> > Q1: what's wrong with my system? Does it mean that my system is actually
> > metallic?
>
> The only way to be sure is to plot the electronic bands.
>
> > Q2: note that in ph.x, I can't find ways as smearing in pw.x module,
> > what can I do to improve convergence? I have searched posts in archive,
> > it seems that explosion of convergence means "something" but I don't
> > know what exactly that is, could anybody tell me?
>
> You can share your input and output, to allow us to check if there is
> any problem with it. TiO2 isn't some kind of top-secret novel material...
>
> cheers
>
> >
> >
> > Thanks in advance.
> >
> >
> > Huang Yike, PhD candidate.
> >
> > Dalian Institute of Chemical Physics, CAS, China.
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
------------------------------
Yike Huang, PhD candidate.
Dalian Institute of Chemical Physics, CAS, China.
</paulatz at gmail.com>
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