[Pw_forum] ESM and ESM_w

[Nkosinathi Malaza]

Hi All,

For the system I explained above, for the ESM=bc1 and pbc the system
converges except when I use bc2 and bc3 with ESM_w=0.25 the system does not
converge even when there is no ESM_w the system for bc2 and bc3 does not
converge. PLease assist.

Best
Nkosinathi

On Thu, Jul 30, 2015 at 3:40 PM, Minoru Otani <minoru.otani at aist.go.jp>
wrote:

> Dear Nkosinathi,
>
> Please make sure the following points.
> 1. Do you have sufficient vacuum thickness on both side?
>     Typically we need 5-8 angstrom thickness on each (thus, 10-16 A in
> total)
> 2. The centre of the slab (Al/H2O) is located around z=0?
> 3. Can you get a converged result with periodic boundary condition?
>
> Best regards,
> Minoru
>
> -------------------------------------------------------------
>  Minoru Otani
>  Nanomaterials Research Institute (NRI),
>  National Institute of Advanced Industrial
>  Science and Technology (AIST)
>  e-mail：minoru.otani at aist.go.jp
>  Phone : +81-29-861-5202
> -------------------------------------------------------------
>
> On Jul 30, 2015, at 10:06 PM, Nkosinathi Malaza <nuttymalaza at gmail.com>
> wrote:
>
> > Hi Bahadir,
> >
> > It does the same, the changes did not work as I have the same output
> file.
> >
> > Best
> >
> >
> >
> > On Thu, Jul 30, 2015 at 11:40 AM, Nkosinathi Malaza <
> nuttymalaza at gmail.com> wrote:
> > Thank you so much, I will implement the changes and get back to you.
> Thank you again for the assistance.
> >
> >
> > Best
> > Nkosinathi
> >
> > On Thu, Jul 30, 2015 at 11:36 AM, Bahadır salmankurt <
> bsalmankurt at gmail.com> wrote:
> > *******************************
> > &control
> >    calculation = 'scf',
> >    restart_mode ='from_scratch',
> >    prefix = 'Al111',
> >    pseudo_dir = '.',
> >    outdir = './work/',
> >    tprnfor = .true.,
> >
> > /
> > &system
> >    ibrav= 0,
> >    nat = 123,
> >    ntyp = 3,
> >    ecutwfc = 60.0,
> >    ecutrho = 600,
> >      occupations = 'smearing',
> >      smearing = 'mp',
> >      degauss = 0.02,
> >
> >      nbnd=210 !! you may use this.
> >      assume_isolated='esm',
> >      esm_bc='bc3'
> >      esm_w = 0.0,
> >      nosym = .TRUE.
> > /
> > &electrons
> >
> >    mixing_beta = 0.1,
> >    mixing_mode='local-TF'
> >    conv_thr=1.d-8
> >    electron_maxstep=100 ! default is a=100. your calculation stoped
> after 100 iter. also u can change if u want
> > /
> >
> > ATOMIC_SPECIES
> >  Al  26.9815    Al.pbe-rrkj.UPF
> >  O   15.9994    O.pbe-rrkjus.UPF
> >  H   1.00794    H.pbe-rrkjus.UPF
> >
> > CELL_PARAMETERS angstrom
> > 8.589862   0.000000    0.000000
> > 4.294931   7.439039    0.000000
> > 0.000000   0.000000    23.675729
> >
> > ***********************
> > Dear Nkosinathi,
> >
> > I pointed out the thinks that you can change.
> >
> > hope this works
> >
> > bests
> > bahadir
> >
> >
> >
> >
> >
> >
> >
> >
> > 2015-07-30 11:51 GMT+03:00 Nkosinathi Malaza <nuttymalaza at gmail.com>:
> > Hi Bahadir,
> >
> > Thank you for assistance, I have attached the input file.
> >
> > Kind regards
> > N. Malaza
> >
> > On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt <
> bsalmankurt at gmail.com> wrote:
> > Dear Nkosinathi,
> >
> > It seems the problem occured in iterations. Can you give us input file?
> >
> > pls reduce mixing_beta to 0.3 or lower. also change mixing_mode to
> local_TF and add a few extra bands.
> >
> > bests
> > Bahadir
> >
> > 2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza <nuttymalaza at gmail.com>:
> > Dear family,
> >
> > I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O
> atoms. When I do introduce the ESM on the system it does not finish running.
> >
> > I have attached the output file.
> >
> > Kind regards
> > N. Malaza
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150803/1693a6d4/attachment.html>