Thank you Prof. Giuseppe,<span name="Paolo Giannozzi" class="gD"> and Prof. Paolo</span>, i will try from MT pseudopotential and try to built it myself. <br><br><div class="gmail_quote">On Mon, Sep 24, 2012 at 1:57 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Brahma<br>
I'm afraid I'm not. I've never employed Bachelet-Hamann-Schluter pseudopotentials in my calculations<br>
and I do not know if there are still codes that generate them. Why do not you try with Martins-<br>
Troullier pseudopotentials? There is plenty of them in the ps library, and you can build your own<br>
pseudopotential with ld1.x<br>
Yours<br>
Giuseppe<br>
<br>
On Friday 21 September 2012 19:43:28 Bramha Pandey wrote:<br>
> Thank you very much Dear Mattioli Sir , it works.<br>
<div class="im">><br>
> Can please give a clue to obtained the Al.pz-bhs.UPF (Al LDA with bhs<br>
> funtionals essentially NormConversing) pseudopotential as i am very poor to<br>
> generate it myself and not obtained it in pslibrary.<br>
</div>> it's a very bad habit i know but i have no option except taking help at<br>
> this stage for my research.<br>
><br>
> thanks in advanced for your kind help.<br>
><br>
> On Fri, Sep 21, 2012 at 7:45 PM, Giuseppe Mattioli <<br>
><br>
> <a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
> > Dear Brahma<br>
> ><br>
> > > &ELECTRONS<br>
> > ><br>
> > > conv_thr = 1.0d-11 ,<br>
> > ><br>
> > > /<br>
> ><br>
> > You require a very strict convergence threshold on wfcs...<br>
> > 1.0d-7 may be sufficient for scf calculations.<br>
> ><br>
> > > nqx1 = 1, nqx2 = 1, nqx3 = 1,<br>
> ><br>
> > You should check the convergence of such mesh. The above 1 1 1 could be<br>
> > quite poor.<br>
> ><br>
> > HTH<br>
> ><br>
> > Giuseppe<br>
> ><br>
> > On Friday 21 September 2012 15:42:03 Bramha Pandey wrote:<br>
> > > Dear Developers and Users,<br>
> > > I was calculating the band structure of ZB-InN using 'hse' hybrid<br>
> > > functional. It gives the reasonable band gap opening but the run was<br>
> > > goes on and can't stop. Here i am giving some sort of it's output.<br>
> > > Firstly sorry for giving long output data...but have no choice...<br>
> > > Please give me a ray of hope to converges of hse calculation in pw.x.<br>
> > > input....<br>
> > ><br>
> > > &control<br>
> > ><br>
> > > calculation = 'scf'<br>
> > > restart_mode='restart',<br>
> > > pseudo_dir = '/pseudo/' ,<br>
> > > outdir='/tmp/' ,<br>
> > > prefix = 'innexx' ,<br>
> > > tprnfor = .true. ,<br>
> > ><br>
> > > /<br>
> > ><br>
> > > &SYSTEM<br>
> > ><br>
> > > ibrav = 2,<br>
> > ><br>
> > > celldm(1) = 9.90,<br>
> > ><br>
> > > nat = 2,<br>
> > ><br>
> > > ntyp = 2,<br>
> > ><br>
> > > nbnd = 8,<br>
> > ><br>
> > > ecutwfc = 130,<br>
> > ><br>
> > > input_dft = 'hse',<br>
> > ><br>
> > > nqx1 = 1, nqx2 = 1, nqx3 = 1,<br>
> > > x_gamma_extrapolation = .TRUE.,<br>
> > ><br>
> > > /<br>
> > > &ELECTRONS<br>
> > ><br>
> > > conv_thr = 1.0d-11 ,<br>
> > ><br>
> > > mixing_beta = 0.7 ,<br>
> > ><br>
> > > /<br>
> > ><br>
> > > ATOMIC_SPECIES<br>
> > ><br>
> > > In 114.81400 In.pz-bhs.UPF<br>
> > ><br>
> > > N 14.01000 N.pz-vbc.UPF<br>
> > ><br>
> > > ATOMIC_POSITIONS alat<br>
> > ><br>
> > > In 0.000000000 0.000000000 0.000000000<br>
> > ><br>
> > > N 0.250000000 0.250000000 0.250000000<br>
> > ><br>
> > > K_POINTS<br>
> > > 36<br>
> > ><br>
> > > 0.5 0.5 0.5 1<br>
> > ><br>
> > > ..<br>
> > > ..<br>
> > > ...<br>
> > > Output, At k= 0 0 0 points only..<br>
> > ><br>
> > > k = 0.0000 0.0000 0.0000 ( 5985 PWs) bands (ev):<br>
> > > -10.0435 2.6536 2.8935 2.8935 2.8935 11.6834 11.6834<br>
> ><br>
> > 11.6834<br>
> ><br>
> > > highest occupied, lowest unoccupied level (ev): 2.8935<br>
> > > 2.8935 EXX: now go back to refine exchange calculation<br>
> > ><br>
> > > -2.4962685539301832<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4312 4.4034<br>
> > ><br>
> > > -2.4962685539301832 -2.4966288035394730<br>
> > ><br>
> > > -2.4978367300949738<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00042384 Ry<br>
> > ><br>
> > > ! total energy = -24.15032730 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4134 4.4023<br>
> > ><br>
> > > -2.4978367300949738 -2.4980591338705209<br>
> > ><br>
> > > -2.4984413942151975<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00007993 Ry<br>
> > ><br>
> > > ! total energy = -24.15054868 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4066 4.4806<br>
> > ><br>
> > > -2.4995084229633417 -2.4995690173056424<br>
> > ><br>
> > > -2.4997151620876128<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00004278 Ry<br>
> > ><br>
> > > ! total energy = -24.15103886 Ry<br>
> > ><br>
> > > ....<br>
> > > ...<br>
> > > ....<br>
> > > ....<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000009 Ry<br>
> > ><br>
> > > ! total energy = -24.15145297 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > ><br>
> > > -2.5006821135594719 -2.5006822803381836<br>
> > ><br>
> > > -2.5006825016241492<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000003 Ry<br>
> > ><br>
> > > ! total energy = -24.15145336 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > ><br>
> > > -2.5006830182691306 -2.5006823182635491<br>
> > ><br>
> > > -2.5006816409825148<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000001 Ry<br>
> > ><br>
> > > ! total energy = -24.15145346 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > ><br>
> > > -2.5006827878685880 -2.5006825627249212<br>
> > ><br>
> > > -2.5006823476519933<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000001 Ry<br>
> > ><br>
> > > ! total energy = -24.15145351 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > > -2.5006823476519933 -2.5006827558468370<br>
> > ><br>
> > > -2.5006831719007772<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000000 Ry<br>
> > ><br>
> > > ! total energy = -24.15145351 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > > -2.5006831719007772 -2.5006824586209802<br>
> > ><br>
> > > -2.5006817515742186<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000000 Ry<br>
> > ><br>
> > > ! total energy = -24.15145352 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > > -2.5006817515742186 -2.5006821655655500<br>
> > ><br>
> > > -2.5006825845917415<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000000 Ry<br>
> > ><br>
> > > ! total energy = -24.15145353 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > > -2.5006827994750860 -2.5006825695782151<br>
> > ><br>
> > > -2.5006823413433099<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000000 Ry<br>
> > ><br>
> > > ! total energy = -24.15145367 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > > -2.5006823413433099 -2.5006827420502393<br>
> > ><br>
> > > -2.5006831444189488<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000000 Ry<br>
> > ><br>
> > > ! total energy = -24.15145368 Ry<br>
> > ><br>
> > > highest occupied, lowest unoccupied level (ev): 1.4052 4.5809<br>
> > > -2.5006831444189488 -2.5006824325837682<br>
> > ><br>
> > > -2.5006817224109170<br>
> > ><br>
> > > est. exchange err (dexx) = 0.00000000 Ry<br>
> > ><br>
> > > ! total energy = -24.15145368 Ry<br>
> > > ....<br>
> > > .....<br>
> > > .....<br>
> > > goes on for atleast total time will take approximate 14 hrs but not<br>
> > > stop the run.<br>
> > ><br>
> > > Please any type of comment is appreciable.<br>
> ><br>
> > --<br>
> > ********************************************************<br>
> > - Article premier - Les hommes naissent et demeurent<br>
> > libres et ègaux en droits. Les distinctions sociales<br>
> > ne peuvent être fondèes que sur l'utilitè commune<br>
> > - Article 2 - Le but de toute association politique<br>
> > est la conservation des droits naturels et<br>
> > imprescriptibles de l'homme. Ces droits sont la libertè,<br>
> > la propriètè, la sùretè et la rèsistance à l'oppression.<br>
> > ********************************************************<br>
> ><br>
> > Giuseppe Mattioli<br>
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> > v. Salaria Km 29,300 - C.P. 10<br>
> > I 00015 - Monterotondo Stazione (RM)<br>
> > Tel + 39 06 90672836 - Fax +39 06 90672316<br>
> > E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<div class="im">> ><br>
> > _______________________________________________<br>
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<br>
</div>--<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ègaux en droits. Les distinctions sociales<br>
ne peuvent être fondèes que sur l'utilitè commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libertè,<br>
la propriètè, la sùretè et la rèsistance à l'oppression.<br>
********************************************************<br>
<span class="HOEnZb"><font color="#888888"><br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM)<br>
Tel + 39 06 90672836 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br><br>