[Pw_forum] 'hse' in pw run can not converges

Bramha Pandey pandey.bramha at gmail.com
Wed Sep 26 19:29:44 CEST 2012


Thank you Prof. Giuseppe, and Prof. Paolo, i will try from MT
pseudopotential and try to built it myself.

On Mon, Sep 24, 2012 at 1:57 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Brahma
> I'm afraid I'm not. I've never employed Bachelet-Hamann-Schluter
> pseudopotentials in my calculations
> and I do not know if there are still codes that generate them. Why do not
> you try with Martins-
> Troullier pseudopotentials? There is plenty of them in the ps library, and
> you can build your own
> pseudopotential with ld1.x
> Yours
> Giuseppe
>
> On Friday 21 September 2012 19:43:28 Bramha Pandey wrote:
> > Thank you very much Dear Mattioli Sir , it  works.
> >
> > Can please give a clue to obtained the Al.pz-bhs.UPF (Al LDA with bhs
> > funtionals essentially NormConversing) pseudopotential as i am very poor
> to
> > generate it myself and not obtained  it in pslibrary.
> > it's a very bad habit i know but i have no option except taking help at
> > this stage for my research.
> >
> > thanks in advanced for your kind help.
> >
> > On Fri, Sep 21, 2012 at 7:45 PM, Giuseppe Mattioli <
> >
> > giuseppe.mattioli at ism.cnr.it> wrote:
> > > Dear Brahma
> > >
> > > >  &ELECTRONS
> > > >
> > > >                     conv_thr = 1.0d-11 ,
> > > >
> > > >  /
> > >
> > > You require a very strict convergence threshold on wfcs...
> > > 1.0d-7 may be sufficient for scf calculations.
> > >
> > > >             nqx1 = 1, nqx2 = 1, nqx3 = 1,
> > >
> > > You should check the convergence of such mesh. The above 1 1 1 could be
> > > quite poor.
> > >
> > > HTH
> > >
> > > Giuseppe
> > >
> > > On Friday 21 September 2012 15:42:03 Bramha Pandey wrote:
> > > > Dear Developers and Users,
> > > > I was calculating the band structure of ZB-InN using 'hse' hybrid
> > > > functional. It gives the reasonable band gap opening but the run was
> > > > goes on and can't stop. Here i am giving some sort of it's output.
> > > > Firstly sorry for giving long output data...but have no choice...
> > > > Please give me a ray of hope to converges of hse calculation in pw.x.
> > > > input....
> > > >
> > > > &control
> > > >
> > > >     calculation = 'scf'
> > > >     restart_mode='restart',
> > > >     pseudo_dir = '/pseudo/' ,
> > > >     outdir='/tmp/' ,
> > > >     prefix = 'innexx' ,
> > > >     tprnfor = .true. ,
> > > >
> > > >  /
> > > >
> > > > &SYSTEM
> > > >
> > > >                        ibrav = 2,
> > > >
> > > >                    celldm(1) = 9.90,
> > > >
> > > >                          nat = 2,
> > > >
> > > >                         ntyp = 2,
> > > >
> > > >             nbnd = 8,
> > > >
> > > >                      ecutwfc = 130,
> > > >
> > > >         input_dft = 'hse',
> > > >
> > > >             nqx1 = 1, nqx2 = 1, nqx3 = 1,
> > > >             x_gamma_extrapolation = .TRUE.,
> > > >
> > > >  /
> > > >  &ELECTRONS
> > > >
> > > >                     conv_thr = 1.0d-11 ,
> > > >
> > > >                  mixing_beta = 0.7 ,
> > > >
> > > >  /
> > > >
> > > > ATOMIC_SPECIES
> > > >
> > > >    In  114.81400  In.pz-bhs.UPF
> > > >
> > > >     N   14.01000  N.pz-vbc.UPF
> > > >
> > > > ATOMIC_POSITIONS alat
> > > >
> > > >    In      0.000000000    0.000000000    0.000000000
> > > >
> > > >     N      0.250000000    0.250000000    0.250000000
> > > >
> > > > K_POINTS
> > > > 36
> > > >
> > > >    0.5 0.5 0.5  1
> > > >
> > > > ..
> > > > ..
> > > > ...
> > > > Output, At k= 0 0 0 points only..
> > > >
> > > >  k = 0.0000 0.0000 0.0000 (  5985 PWs)   bands (ev):
> > > >    -10.0435   2.6536   2.8935   2.8935   2.8935  11.6834  11.6834
> > >
> > >  11.6834
> > >
> > > >      highest occupied, lowest unoccupied level (ev):     2.8935
> > > >      2.8935 EXX: now go back to refine exchange calculation
> > > >
> > > >   -2.4962685539301832
> > > >
> > > > highest occupied, lowest unoccupied level (ev):     1.4312    4.4034
> > > >
> > > >   -2.4962685539301832       -2.4966288035394730
> > > >
> > > > -2.4978367300949738
> > > >
> > > >      est. exchange err (dexx)  =       0.00042384 Ry
> > > >
> > > > !    total energy              =     -24.15032730 Ry
> > > >
> > > > highest occupied, lowest unoccupied level (ev):     1.4134    4.4023
> > > >
> > > >   -2.4978367300949738       -2.4980591338705209
> > > >
> > > > -2.4984413942151975
> > > >
> > > >      est. exchange err (dexx)  =       0.00007993 Ry
> > > >
> > > > !    total energy              =     -24.15054868 Ry
> > > >
> > > >  highest occupied, lowest unoccupied level (ev):     1.4066    4.4806
> > > >
> > > >   -2.4995084229633417       -2.4995690173056424
> > > >
> > > > -2.4997151620876128
> > > >
> > > >      est. exchange err (dexx)  =       0.00004278 Ry
> > > >
> > > > !    total energy              =     -24.15103886 Ry
> > > >
> > > > ....
> > > > ...
> > > > ....
> > > > ....
> > > >
> > > >      est. exchange err (dexx)  =       0.00000009 Ry
> > > >
> > > > !    total energy              =     -24.15145297 Ry
> > > >
> > > >    highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >
> > > >   -2.5006821135594719       -2.5006822803381836
> > > >
> > > > -2.5006825016241492
> > > >
> > > >      est. exchange err (dexx)  =       0.00000003 Ry
> > > >
> > > > !    total energy              =     -24.15145336 Ry
> > > >
> > > >    highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >
> > > >   -2.5006830182691306       -2.5006823182635491
> > > >
> > > > -2.5006816409825148
> > > >
> > > >      est. exchange err (dexx)  =       0.00000001 Ry
> > > >
> > > > !    total energy              =     -24.15145346 Ry
> > > >
> > > >  highest occupied, lowest unoccupied level (ev):     1.4052    4.5809
> > > >
> > > >   -2.5006827878685880       -2.5006825627249212
> > > >
> > > > -2.5006823476519933
> > > >
> > > >      est. exchange err (dexx)  =       0.00000001 Ry
> > > >
> > > > !    total energy              =     -24.15145351 Ry
> > > >
> > > >   highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >   -2.5006823476519933       -2.5006827558468370
> > > >
> > > > -2.5006831719007772
> > > >
> > > >      est. exchange err (dexx)  =       0.00000000 Ry
> > > >
> > > > !    total energy              =     -24.15145351 Ry
> > > >
> > > >   highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >   -2.5006831719007772       -2.5006824586209802
> > > >
> > > > -2.5006817515742186
> > > >
> > > >      est. exchange err (dexx)  =       0.00000000 Ry
> > > >
> > > > !    total energy              =     -24.15145352 Ry
> > > >
> > > >   highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >   -2.5006817515742186       -2.5006821655655500
> > > >
> > > > -2.5006825845917415
> > > >
> > > >      est. exchange err (dexx)  =       0.00000000 Ry
> > > >
> > > > !    total energy              =     -24.15145353 Ry
> > > >
> > > >   highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >   -2.5006827994750860       -2.5006825695782151
> > > >
> > > > -2.5006823413433099
> > > >
> > > >      est. exchange err (dexx)  =       0.00000000 Ry
> > > >
> > > > !    total energy              =     -24.15145367 Ry
> > > >
> > > >   highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >   -2.5006823413433099       -2.5006827420502393
> > > >
> > > > -2.5006831444189488
> > > >
> > > >      est. exchange err (dexx)  =       0.00000000 Ry
> > > >
> > > > !    total energy              =     -24.15145368 Ry
> > > >
> > > >   highest occupied, lowest unoccupied level (ev):     1.4052
>  4.5809
> > > >   -2.5006831444189488       -2.5006824325837682
> > > >
> > > > -2.5006817224109170
> > > >
> > > >      est. exchange err (dexx)  =       0.00000000 Ry
> > > >
> > > > !    total energy              =     -24.15145368 Ry
> > > > ....
> > > > .....
> > > > .....
> > > > goes on for atleast total time will take approximate 14 hrs but not
> > > > stop the run.
> > > >
> > > > Please any type of comment is appreciable.
> > >
> > > --
> > > ********************************************************
> > > - Article premier - Les hommes naissent et demeurent
> > > libres et ègaux en droits. Les distinctions sociales
> > > ne peuvent être fondèes que sur l'utilitè commune
> > > - Article 2 - Le but de toute association politique
> > > est la conservation des droits naturels et
> > > imprescriptibles de l'homme. Ces droits sont la libertè,
> > > la propriètè, la sùretè et la rèsistance à l'oppression.
> > > ********************************************************
> > >
> > >    Giuseppe Mattioli
> > >    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > >    v. Salaria Km 29,300 - C.P. 10
> > >    I 00015 - Monterotondo Stazione (RM)
> > >    Tel + 39 06 90672836 - Fax +39 06 90672316
> > >    E-mail: <giuseppe.mattioli at ism.cnr.it>
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ègaux en droits. Les distinctions sociales
> ne peuvent être fondèes que sur l'utilitè commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libertè,
> la propriètè, la sùretè et la rèsistance à l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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