[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>


More information about the users mailing list