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 ?gaux en droits. 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