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 ?gaux en droits. Les distinctions sociales > > ne peuvent ?tre fond?es que sur l'utilit? commune > > - Article 2 - Le but de toute association politique > > est la conservation des droits naturels et > > imprescriptibles de l'homme. Ces droits sont la libert?, > > la propri?t?, la s?ret? et la r?sistance ? 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 ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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>
