[Pw_forum] 'hse' in pw run can not converges
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Mon Sep 24 10:27:01 CEST 2012
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>
> >
> > _______________________________________________
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--
********************************************************
- 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>
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