[Pw_forum] Error ortho went bananas

Sat Jun 17 21:00:21 CEST 2017

Adding oto Giovanni's response,

   If this is the same GTH/HTH pseudo potential that we used recently 
(I-Chun Lin et alia x2) to simulate liquid water, we found that at least 
120 Ry was required for reasonable converergence (NVT; NPT would have 
required much more). 80-90 Ry is more or less sufficient for a 
Troullier-Martins-type pseudo potential. Oh, and PBE requires somewhat 
less than BLYP, that we used actually.

     Greetings from Paris 6e,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935

On Fri, 16 Jun 2017, Giuseppe Mattioli wrote:

> 
>  
> 
> Dear Kartikeya Dixit
> 
>  
> 
> > ecutwfc=20.0
> 
> > O 16.00 O.pbe-hgh.UPF
> 
>  
> 
> 20.0 Ry seems to be a poorly unconverged value for this hard Hartwigsen-Goedecker-Hutter O.pbe-hgh.UPF
> norm conserving pseudopotential. I would rather expect a converged value of 80.0 Ry.
> 
> *N.B.*: If you do not understand this comment you should start from tutorials before performing actual
> simulations.
> 
>  
> 
> Moreover
> 
>  
> 
> Variables: nr1b, nr2b, nr3b
> 
>  
> 
> Type: INTEGER
> 
> Description: dimensions of the "box" grid for Ultrasoft pseudopotentials
> 
> must be specified if Ultrasoft PP are present
> 
>  
> 
> There are no ultrasoft PP in your calculation
> 
>  
> 
> Variable: q2sigma
> 
>  
> 
> Type: REAL
> 
> Default: 0.1
> 
> Description: ecfixed, qcutz, q2sigma: parameters for modified functional to be
> 
> used in variable-cell molecular dynamics (or in stress calculation).
> 
> "ecfixed" is the value (in Rydberg) of the constant-cutoff;
> 
> "qcutz" and "q2sigma" are the height and the width (in Rydberg)
> 
> of the energy step for reciprocal vectors whose square modulus
> 
> is greater than "ecfixed". In the kinetic energy, G^2 is
> 
> replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
> 
> See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995)
> 
>  
> 
> You are not performing a variable-cell molecular dynamics simulation.
> 
>  
> 
> HTH
> 
> Giuseppe
> 
>  
> 
> On Thursday, June 15, 2017 05:21:52 PM dkartik wrote:
> 
> > Hello everyone
> 
> >
> 
> > I am getting an error ortho went bananas while running the following
> 
> > code. As it was discussed in various pw forums we can get rid of this
> 
> > problem by reducing dt or increasing ortho_max. But none of them helped.
> 
> > Any small hint or help is welcomed.
> 
> >
> 
> > Thanks
> 
> > Kartikeya Dixit
> 
> > Ph.D Scholar
> 
> > IIT Kanpur, India
> 
> >
> 
> > &control
> 
> > calculation='cp',
> 
> > restart_mode='from_scratch',
> 
> > nstep=10, iprint=20, isave=20,
> 
> > dt=2,
> 
> > ndr=90, ndw=91,
> 
> > pseudo_dir='/home/bmrl/qe-6.0/pseudo/',
> 
> > outdir='/home/bmrl/qe-6.0/tempdir/',
> 
> > /
> 
> > &system
> 
> > ibrav=2, celldm(1)=14, celldm(2)=14, celldm(3)=14,
> 
> > nat=96, ntyp=2, nbnd=256, nspin=1,
> 
> > ecutwfc=20.0, ecutrho=80.0,
> 
> > nr1b=16, nr2b=16, nr3b=16,
> 
> > qcutz=150., q2sigma=2.0, ecfixed=16.0,
> 
> > /
> 
> > &electrons
> 
> > electron_dynamics='damp', electron_damping=0.0002,
> 
> > startingwfc='random', ampre=0.01,
> 
> > emass=700., emass_cutoff=3.,
> 
> > orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=20
> 
> >
> 
> > /
> 
> > &ions
> 
> > ion_dynamics='none',
> 
> > ion_radius(1)=1.0, ion_radius(2)=1.0,
> 
> > /
> 
> > ATOMIC_SPECIES
> 
> > O 16.00 O.pbe-hgh.UPF
> 
> > Si 28.00 Si.pbe-hgh.UPF
> 
> > ATOMIC_POSITIONS angstrom
> 
> > Si 9.97400 6.18200 10.09600
> 
> > O 10.73300 7.57300 9.81000
> 
> > O 9.21500 4.79100 10.38200
> 
> > Si 1.58400 4.73800 1.98600
> 
> > O 2.69700 3.91500 2.80700
> 
> > O 0.47000 5.56200 1.16400
> 
> > Si 8.91900 7.87100 14.01700
> 
> > O 10.26400 8.75600 14.02000
> 
> > O 7.57400 6.98600 14.01400
> 
> > Si 14.02300 5.59500 12.09600
> 
> > O 13.94600 6.40800 13.48400
> 
> > O 14.10000 4.78300 10.70700
> 
> > Si 0.28400 1.63200 13.19600
> 
> > O 0.16300 3.02000 14.00300
> 
> > O 0.40500 0.24400 12.38800
> 
> > Si 8.04100 13.89100 4.94300
> 
> > O 9.64300 13.73600 4.88500
> 
> > O 6.43900 14.04500 5.00000
> 
> > Si 9.73700 7.14700 5.54700
> 
> > O 9.33100 5.60800 5.78500
> 
> > O 10.14400 8.68800 5.30900
> 
> > Si 11.01100 14.02700 9.05600
> 
> > O 9.51100 14.01600 9.64300
> 
> > O 12.51100 14.03700 8.46900
> 
> > Si 12.27100 0.49400 4.99400
> 
> > O 11.35400 0.99800 3.77000
> 
> > O 13.18800 -0.00900 6.21900
> 
> > Si 3.33100 6.05100 13.38200
> 
> > O 2.64900 7.36400 14.01800
> 
> > O 4.01200 4.73700 12.74600
> 
> > Si 13.93200 12.22900 12.33800
> 
> > O 13.83300 10.64200 12.08500
> 
> > O 14.03100 13.81700 12.59100
> 
> > Si 2.91700 13.62900 2.13900
> 
> > O 1.69600 14.02100 3.11200
> 
> > O 4.13900 13.23700 1.16500
> 
> > Si 7.59600 0.62100 0.30500
> 
> > O 6.02600 0.78500 0.61900
> 
> > O 9.16800 0.45700 -0.01000
> 
> > Si 3.33900 0.25800 5.24900
> 
> > O 1.81800 0.51400 5.71000
> 
> > O 4.86100 0.00100 4.78900
> 
> > Si 14.02000 10.49300 6.34600
> 
> > O 14.02100 9.51000 7.62100
> 
> > O 14.01900 11.47600 5.07000
> 
> > Si 6.18400 0.91400 12.58900
> 
> > O 5.02200 -0.02300 11.98700
> 
> > O 7.34700 1.85300 13.19100
> 
> > Si 6.34900 9.75100 9.83900
> 
> > O 5.28500 9.24600 10.93600
> 
> > O 7.41500 10.25600 8.74100
> 
> > Si 13.06000 5.56100 -0.00200
> 
> > O 12.77900 7.14600 -0.03800
> 
> > O 13.34100 3.97600 0.03500
> 
> > Si 12.87400 0.93700 12.45700
> 
> > O 11.74500 1.91000 13.06600
> 
> > O 14.00300 -0.03600 11.84700
> 
> > Si 4.04900 14.00800 11.77600
> 
> > O 2.87100 14.02300 12.87400
> 
> > O 5.22700 13.99200 10.67800
> 
> > Si 11.31800 13.24000 0.74600
> 
> > O 9.92000 14.00000 0.50200
> 
> > O 12.71700 12.47900 0.99000
> 
> > Si 8.54500 12.84000 14.01100
> 
> > O 7.22000 11.92600 14.00200
> 
> > O 9.87100 13.75500 14.02000
> 
> > Si 2.13000 9.49300 -0.02700
> 
> > O 0.81400 10.42000 -0.01200
> 
> > O 3.44700 8.56600 -0.04200
> 
> > Si 14.00400 5.49500 5.24400
> 
> > O 14.00700 6.68000 4.15400
> 
> > O 14.00200 4.30900 6.33500
> 
> > Si 8.62100 5.94100 0.74100
> 
> > O 8.19700 7.28700 -0.03400
> 
> > O 9.04500 4.59400 1.51700
> 
> > Si 8.90000 0.81000 8.34400
> 
> > O 8.38300 1.48600 6.97800
> 
> > O 9.41800 0.13300 9.71200
> 
> > Si 2.95300 12.25800 7.00200
> 
> > O 3.65700 10.88400 6.54300
> 
> > O 2.24900 13.63200 7.46100
> 
> > Si 6.06100 8.81700 3.48800
> 
> > O 6.74400 10.16900 2.94200
> 
> > O 5.37800 7.46500 4.03600
> 
> > Si 5.05800 4.28800 8.36900
> 
> > O 4.52600 2.79300 8.64300
> 
> > O 5.59100 5.78300 8.09600
> 
> > Si -0.01500 8.64000 4.81700
> 
> > O -0.05300 10.16100 4.29200
> 
> > O 0.02400 7.11700 5.34200
> 
> > Si -0.01200 10.62300 11.37400
> 
> > O -0.00700 10.54000 9.76600
> 
> > O -0.01700 10.70600 12.98200
> 
> > Si 0.67400 4.90100 9.33300
> 
> > O 0.01000 3.44100 9.19400
> 
> > O 1.33900 6.36200 9.47200
> 
>  
> 
> ********************************************************
> 
> - Article premier - Les hommes naissent et demeurent
> 
> libres et égaux en droits. Les distinctions sociales
> 
> ne peuvent être fondées que sur l'utilité commune
> 
> - Article 2 - Le but de toute association politique
> 
> est la conservation des droits naturels et
> 
> imprescriptibles de l'homme. Ces droits sont la liberté,
> 
> la propriété, la sûreté et la résistance à l'oppression.
> 
> ********************************************************
> 
>  
> 
> Giuseppe Mattioli
> 
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> 
> v. Salaria Km 29,300 - C.P. 10
> 
> I 00015 - Monterotondo Stazione (RM), Italy
> 
> Tel + 39 06 90672342 - Fax +39 06 90672316
> 
> E-mail: <giuseppe.mattioli at ism.cnr.it>
> 
> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
> 
> ResearcherID: F-6308-2012
> 
> 
>