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 / [email protected] / 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
********************************************************
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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
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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: <[email protected]>
http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
ResearcherID: F-6308-2012
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