[Pw_forum] 'hse' in pw run can not converges
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Fri Sep 21 16:15:18 CEST 2012
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
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