[Pw_forum] Regarding error during adsorption of bromine in graphene

[nipesh dulal]

Thank you sir.we will inform if anything same happens.

With Regards
Nipesh Dulal
Tribhuwan, university
Kathmandu, Nepal


On Mon, Jul 3, 2017 at 1:08 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> WHen using ultrasoft pseudopotentials (as you do), this error may
> indicate that the atoms got much closer to each other than they should.
> You can try to check the last relaxed positions with xcrysden or, put
> them back in an input file and use dist.x, to verify that nothing is
> suspect.
>
> hth
>
> On 03/07/17 06:05, nipesh dulal wrote:
> > Dear QE experts
> >
> > i am doing adsorption of bromine in 3*3 graphene sheet. But there comes
> > an error after one scf cycle which is mentioned below,
> >
> >
> >
> > Writing output data file bromine_relax_pb.save
> >       NEW-OLD atomic charge density approx. for the potential
> >
> >       negative rho (up, down):  1.894E-04 0.000E+00
> >
> >       total cpu time spent up to now is     3015.2 secs
> >
> >       per-process dynamical memory:   765.2 Mb
> >
> >       Self-consistent Calculation
> >
> >       iteration #  1     ecut=    45.00 Ry     beta=0.60
> >       Davidson diagonalization with overlap
> >
> >
> >       Error in routine cdiaghg (332):
> >       S matrix not positive definite
> >
> >
> >       stopping ...
> >
> > Here is the input file i have used
> >
> > &control
> > calculation='relax'
> > restart_mode='from_scratch'
> > prefix='bromine_relax_pb'
> > outdir='/home/physics/Downloads/graphene/bromine',
> > pseudo_dir = '/home/physics/Downloads/graphene/pseudopotentials',
> > tstress=.true.
> > tprnfor=.true.
> > verbosity='high'
> > forc_conv_thr=1.0d-3
> > etot_conv_thr=1.0d-4
> > /
> > &SYSTEM
> > ibrav=4
> > celldm(1)=13.95
> > celldm(3)=2.71
> > nat=20
> > ntyp=2
> > ecutwfc=45.0
> > ecutrho=450
> > occupations='smearing'
> > smearing='mv'
> > degauss=0.002
> > vdw_corr='dft-d'
> > /
> > &ELECTRONS
> > diagonalization='david'
> > mixing_mode='plain'
> > electron_maxstep = 100
> > mixing_beta=0.6
> > conv_thr = 1.0D-8
> > /
> > &IONS
> > ion_dynamics='bfgs'
> > /
> >
> > ATOMIC_SPECIES
> > C 12.011 C.pbe-rrkjus.UPF
> > Br 79.90 Br.pbe-n-rrkjus_psl.0.2.UPF
> > ATOMIC_POSITIONS (angstrom)
> > C  0.001428319  -0.002221684   0.000000000
> > C  1.231420386   0.708643125   0.000000000
> > C  2.462100004  -0.002217662   0.000000000
> > C  3.692093444   0.708644819   0.000000000
> > C  -1.228907612  2.128792409   0.000000000
> > C  0.001083491   2.839646136   0.000000000
> > C  1.231766190   2.128786536   0.000000000
> > C  2.461756350   2.839644042   0.000000000
> > C  4.922778865  -0.002223457   0.000000000
> > C  6.152768802   0.708640258   0.000000000
> > C  3.692440675   2.128788864   0.000000000
> > C  4.922431282   2.839647087   0.000000000
> > C  -2.459244768  4.259790447   0.000000000
> > C  -1.229251320  4.970648411   0.000000000
> > C  0.001427750   4.259792429   0.000000000
> > C  1.231421212   4.970653053   0.000000000
> > C  2.462102410   4.259795383   0.000000000
> > C  3.692093014   4.970654542   0.000000000
> > Br 2.461756350   2.558726619   3.500000000
> > Br 2.461756350   0.278726619   3.500000000
> >
> > K_POINTS {automatic}
> > 5 5 1 0 0 0
> >
> >
> > With Best Regards
> > Nipesh Dulal
> > Tribhuwan University
> > Kathmandu , Nepal
> >
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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