[Pw_forum] 'hse' in pw run can not converges
Bramha Pandey
pandey.bramha at gmail.com
Fri Sep 21 19:43:28 CEST 2012
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.
>
> --
> ********************************************************
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> ********************************************************
>
> 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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--
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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