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<div class="gmail_quote">On Mon, Apr 4, 2011 at 11:48 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. Teter''extended norm conserving'' pseudotential<br>
(bahaareh tavakoli nejad)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Mon, 4 Apr 2011 11:48:02 -0700<br>From: bahaareh tavakoli nejad <<a href="mailto:bahaartv@gmail.com">bahaartv@gmail.com</a>><br>
Subject: [Pw_forum] Teter''extended norm conserving'' pseudotential<br>To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <BANLkTin5qZEB4=<a href="mailto:8XTgFTFGipTp9ZW9LUOg@mail.gmail.com">8XTgFTFGipTp9ZW9LUOg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br><br>On Mon, Apr 4, 2011 at 9:29 AM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br><br>> Send Pw_forum mailing list submissions to<br>
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> or, via email, send a message with subject or body 'help' to<br>> <a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>><br>> You can reach the person managing the list at<br>
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><br>><br>> Today's Topics:<br>><br>> 1. Van der Waals (Adriano Mosca Conte)<br>> 2. Shift of Energy (pari shok)<br>> 3. Re: Shift of Energy (Duy Le)<br>> 4. Re: 4.3 compile error. (?S)<br>
><br>><br>> ----------------------------------------------------------------------<br>><br>> Message: 1<br>> Date: Mon, 4 Apr 2011 15:27:08 +0200 (CEST)<br>> From: "Adriano Mosca Conte" <<a href="mailto:Adriano.Mosca.Conte@roma2.infn.it">Adriano.Mosca.Conte@roma2.infn.it</a>><br>
> Subject: [Pw_forum] Van der Waals<br>> To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> Message-ID: <<a href="mailto:59184.141.108.248.78.1301923628.squirrel@141.108.248.78">59184.141.108.248.78.1301923628.squirrel@141.108.248.78</a>><br>
> Content-Type: text/plain;charset=iso-8859-1<br>><br>> I have two questions about the calculations with VdW forces<br>> (input_dft = 'vdW-DF'):<br>> 1- Is it possible to perform VdW calculations with any kind of functional?<br>
> Or is it mandatory to use revPBE?<br>> 2- I generated a VdW table on two different machines (sp6 of CINECA,<br>> matrix of CASPUR). I got different numbers in the files vdW_kernel_table<br>> (sign<br>> and order of magnitude are different in many cases). Could it depend on the<br>
> modules I loaded on matrix? Which are the libraries used to generate<br>> the table?<br>> Adriano<br>><br>><br>> --<br>> Universit? degli Studi Tor Vergata<br>> via della Ricerca Scientifica 1<br>
> 00133 Roma, Italia<br>> Tel. +39 06 7259 4741<br>> Fax +39 06 2023507<br>><br>><br>> ------------------------------<br>><br>> Message: 2<br>> Date: Mon, 4 Apr 2011 10:32:53 -0400<br>> From: pari shok <<a href="mailto:parishok@gmail.com">parishok@gmail.com</a>><br>
> Subject: [Pw_forum] Shift of Energy<br>> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>> Message-ID: <BANLkTi=<a href="mailto:EzJF-KgYL0Cf2Yxe45cWJte4y9g@mail.gmail.com">EzJF-KgYL0Cf2Yxe45cWJte4y9g@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>><br>> Dear All,<br>> Thank you very much for your help.<br>> Please let me ask my final question w.r.t DOS shift of energy of SiC<br>> supercell.<br>
> The total energy of the 8-atom cell of SiC is: -76.276 Ry, while that of<br>> 72-atom SiC is -694 Ry. Neglecting almost -7 Ry, the total energy is<br>> scaling<br>> accordingly.<br>> However, I still see the shift of energy in DOS diagram of two slabs (the<br>
> max and min of bandgap shifts, although the gap is almost 2.1 eV for both<br>> 4H-SiC slabs). I was wondering whether this shift of energy is inevitable<br>> or<br>> it is as the result of my input file.<br>
> I kept k points (w.r.t. crystal), and cut off energy the same for both<br>> structures. Should I scale the cut off energy as well. If positive, is<br>> there<br>> any relation between scaling the cell and cut off energy.<br>
> As you know, I need to find a reference for my further calculations.<br>> I really really appreciate your help.<br>> Yours<br>> P Shok<br>><br>> Dear All,<br>> let me clarify a little point.<br>
> The potential (hence the eigenvalues) of any calculation in<br>> periodic boundary conditions, not just a plane-wave one , is defined up<br>> to an additive constant... In a finite system a reeference can be fixed<br>
> by requiring that the potential goes to zero at infinite distance but in<br>> a periodic system this cannot be defined as there is nothing like a<br>> point at infinite distance ...<br>> In most codes (and in pw.x) this arbitrary constant is fixed by<br>
> setting the average electrostatic potential to zero. If the supercell is<br>> properly constructed, with the properly scaled dimensions, the same<br>> cutoff, equivalent k-points etc.. the two calculations should be<br>
> equivalent and the eigenvalues should be exactly mapped, the average<br>> potential should be the same, the total energy should be an exact<br>> multiple of the one of the original cell.<br>><br>> If this does not happen one is NOT doing the supercell calculation<br>
> properly.<br>><br>> So if when doing a supercell you do not get the scaled result check your<br>> system definition.<br>><br>> stefano<br>><br>><br>> On 04/04/2011 11:46 AM, Giuseppe Mattioli wrote:<br>
> >* Dear all<br>> *>* I suspect that a a little misunderstanding has been going on here...<br>> *>* I try to reformulate the question: in the case of a 8-atoms cell the<br>> valence<br>> *>* band maximum (VBM) has been found around 10 eV and the conduction band<br>
> *>* minimum (CBM) around 12 eV with a 2 eV band gap. So there is a shift in<br>> the<br>> *>* position of VBM and CBM when calculated in a 72-atoms supercell,<br>> but the band<br>> *>* gap value is the same. Then, the answer to P Shok could be: plane wave<br>
> *>* pseudopotential calculations do not ensure an universal alignment of<br>> *>* eigenvalues. You should use some "internal" reference, like the 1s<br>> eigenvalue<br>> *>* of an He atom, in your cell; or trust that the two VBM values are<br>
> aligned "de<br>> *>* facto".<br>> *>* HTH<br>> *>*<br>> *>* Giuseppe<br>> *>*<br>> *>* On Monday 04 April 2011 09:39:18 Gabriele Sclauzero wrote:<br>> *>>* Yes,<br>
> *>>*<br>> *>>* I perfectly agree with Eyvaz! Moreover the experimental bandgap is<br>> *>>* underestimated within LDA or GGA, and for 4H-SiC you would get about<br>> *>>* 2.2-2.3 eV with LDA.<br>
> *>>*<br>> *>>* How do you measure the bandgap? Beware that in the fundamental<br>> cell the<br>> *>>* bandgap is not a direct one, but it might become such when you use a<br>> *>>* supercell (because of the refolding of the Brillouin zones).<br>
> *>>*<br>> *>>*<br>> *>>* HTH<br>> *>>*<br>> *>>* GS<br>> *>>*<br>> *>>* Il giorno 03/apr/2011, alle ore 10.59, Eyvaz Isaev ha scritto:<br>> *>>>* Hi,<br>
> *>>>*<br>> *>>>>* The bandgap of 8-atoms is around 10-12 eV,<br>> *>>>>* but that of 72-atom is around 5-7 eV.<br>> *>>>* This is unbelievable, as SiC is an indirect band gap semiconductor<br>
> and<br>> *>>>* the bandgap is around (2.5 - 3)eV depending on crystal modification<br>> *>>>* (3C-SiC, 2H-SiC; 4H-SiC; 6H-SiC, etc.).<br>> *>>>* See <a href="http://www.matprop.ru/SiC_bandstr" target="_blank">http://www.matprop.ru/SiC_bandstr</a><br>
> *>>>*<br>> *>>>* So, check carefully your input/output files.<br>> *>>>*<br>> *>>>* Bests,<br>> *>>>* Eyvaz.<br>> *>>>*<br>> *>>>* -------------------------------------------------------------------<br>
> *>>>* Prof. Eyvaz Isaev,<br>> *>>>* Department of Physics, Chemistry, and Biology (IFM), Linkoping<br>> *>>>* University, Sweden Theoretical Physics Department, Moscow State<br>> Institute<br>
> *>>>* of Steel& Alloys, Russia, isaev at <a href="http://ifm.liu.se/" target="_blank">ifm.liu.se</a><br>> <<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a>>, eyvaz_isaev at<br>
> <a href="http://yahoo.com/" target="_blank">yahoo.com</a> <<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a>><br>> *>>>*<br>
> *>>>*<br>> *>>>* From: pari shok<parishok at <a href="http://gmail.com/" target="_blank">gmail.com</a><br>> <<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a>>><br>
> *>>>* To: pw_forum at <a href="http://pwscf.org/" target="_blank">pwscf.org</a><br>> <<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a>><br>
> *>>>* Sent: Sun, April 3, 2011 1:34:51 AM<br>> *>>>* Subject: [Pw_forum] shift of energy<br>> *>>>*<br>> *>>>* Dear Paolo,<br>> *>>>* DOS of 72-atom SiC shows a shift of energy with respect to 8-atom<br>
> SiC.The<br>> *>>>* bandgap of 8-atoms is around 10-12 eV, but that of 72-atom is around<br>> 5-7<br>> *>>>* eV. Would you please help me to understand this shift.<br>> *>>>*<br>
> *>>>* Thanks again.<br>> *>>>* P Shok<br>> *>>>* UMD<br>> *>>>*<br>> *>>>* On Apr 1, 2011, at 21:36 , pari shok wrote:<br>> *>>>>* The DOS of 72-atom SiC (supercell) shows a shift of energy.<br>
> *>>>* a shift with respect to what?<br>> *>>>* ---<br>> *>>>* Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> *>>>*<br>> *>>>* Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> *>>>* Phone +39-0432-558216, fax +39-0432-558222<br>> *>>>*<br>> *>>>* _______________________________________________<br>> *>>>* Pw_forum mailing list<br>> *>>>* Pw_forum at <a href="http://pwscf.org/" target="_blank">pwscf.org</a> <<br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a>><br>> *>>>* <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> *>>* ? Gabriele Sclauzero, EPFL SB ITP CSEA<br>> *>>* PH H2 462, Station 3, CH-1015 Lausanne<br>> *>*<br>> *>*<br>> *<br>> -------------- next part --------------<br>> An HTML attachment was scrubbed...<br>
> URL:<br>> <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20110404/6c0c645c/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20110404/6c0c645c/attachment-0001.htm</a><br>
><br>> ------------------------------<br>><br>> Message: 3<br>> Date: Mon, 4 Apr 2011 11:04:51 -0400<br>> From: Duy Le <<a href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>><br>> Subject: Re: [Pw_forum] Shift of Energy<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Cc: pari shok <<a href="mailto:parishok@gmail.com">parishok@gmail.com</a>><br>> Message-ID: <BANLkTi=<a href="mailto:keZQ5tpRzvHs7t_d4x7V7Jrw7Qw@mail.gmail.com">keZQ5tpRzvHs7t_d4x7V7Jrw7Qw@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset=ISO-8859-1<br>><br>> On Mon, Apr 4, 2011 at 10:32 AM, pari shok <<a href="mailto:parishok@gmail.com">parishok@gmail.com</a>> wrote:<br>> > Dear All,<br>> > Thank you very much for your help.<br>
> > Please let me ask my final question w.r.t DOS shift of energy of SiC<br>> > supercell.<br>> > The total energy of the 8-atom cell of SiC is: -76.276 Ry, while that of<br>> > 72-atom SiC is -694 Ry. Neglecting almost -7 Ry, the total energy is<br>
> scaling<br>> > accordingly.<br>> If you are doing correctly, the results must be identical. So make<br>> sure to check the structures, and the convergence of total energy vs.<br>> cutoff energy and k-point sampling.<br>
> > However, I still see the shift of energy in DOS diagram of two slabs (the<br>> > max and min of bandgap shifts, although the gap is almost 2.1 eV for both<br>> > 4H-SiC slabs). I was wondering whether this shift of energy is inevitable<br>
> or<br>> > it is as the result of my input file.<br>> Slab? I though you are performing bulk calculation. Anyway, the shift<br>> of energies' levels is normal. You should set the reference as center<br>
> of the gap (set it to be zero) then compare the DOS or band<br>> structures.<br>> By the way, if your bigger slab experiences the reconstruction, the<br>> two slabs (8 atoms and 72 atoms) won't be identical => you should not<br>
> get the same results in this case. But 7Ry seems to be huge.<br>> > I kept k points (w.r.t. crystal), and cut off energy the same for both<br>> > structures. Should I scale the cut off energy as well. If positive, is<br>
> there<br>> Okie, but you should scale the k-point sampling accordingly because<br>> the BZ of 72 atoms cell is smaller. But this won't harm the results if<br>> total energy is already converged vs. k-point sampling.<br>
> > any relation between scaling the cell and cut off energy.<br>> No. Cut off energy depends on only pseudo potential.<br>> > As you know, I need to find a reference for my further calculations.<br>> > I really really appreciate your help.<br>
> > Yours<br>> > P Shok<br>> ><br>><br>> --------------------------------------------------<br>> Duy Le<br>> PhD Student<br>> Department of Physics<br>> University of Central Florida.<br>
><br>> "Men don't need hand to do things"<br>> > Dear All,<br>> > let me clarify a little point.<br>> > The potential (hence the eigenvalues) of any calculation in<br>> > periodic boundary conditions, not just a plane-wave one , is defined up<br>
> ><br>> > to an additive constant... In a finite system a reeference can be fixed<br>> > by requiring that the potential goes to zero at infinite distance but in<br>> > a periodic system this cannot be defined as there is nothing like a<br>
> ><br>> > point at infinite distance ...<br>> > In most codes (and in pw.x) this arbitrary constant is fixed by<br>> > setting the average electrostatic potential to zero. If the supercell is<br>
> > properly constructed, with the properly scaled dimensions, the same<br>> ><br>> > cutoff, equivalent k-points etc.. the two calculations should be<br>> > equivalent and the eigenvalues should be exactly mapped, the average<br>
> > potential should be the same, the total energy should be an exact<br>> > multiple of the one of the original cell.<br>> ><br>> ><br>> > If this does not happen one is NOT doing the supercell calculation<br>
> properly.<br>> ><br>> > So if when doing a supercell you do not get the scaled result check your<br>> > system definition.<br>> ><br>> > stefano<br>> ><br>> ><br>> > On 04/04/2011 11:46 AM, Giuseppe Mattioli wrote:<br>
> ><br>> >> Dear all<br>> >> I suspect that a a little misunderstanding has been going on here...<br>> >> I try to reformulate the question: in the case of a 8-atoms cell the<br>> >> valence<br>
> >> band maximum (VBM) has been found around 10 eV and the conduction band<br>> ><br>> >> minimum (CBM) around 12 eV with a 2 eV band gap. So there is a shift in<br>> >> the<br>> >> position of VBM and CBM when calculated in a 72-atoms supercell, but the<br>
> >> band<br>> >> gap value is the same. Then, the answer to P Shok could be: plane wave<br>> ><br>> >> pseudopotential calculations do not ensure an universal alignment of<br>> >> eigenvalues. You should use some "internal" reference, like the 1s<br>
> >> eigenvalue<br>> >> of an He atom, in your cell; or trust that the two VBM values are<br>> aligned<br>> >> "de<br>> ><br>> >> facto".<br>> >> HTH<br>> >><br>
> >> Giuseppe<br>> >><br>> >> On Monday 04 April 2011 09:39:18 Gabriele Sclauzero wrote:<br>> >>> Yes,<br>> >>><br>> >>> I perfectly agree with Eyvaz! Moreover the experimental bandgap is<br>
> ><br>> >>> underestimated within LDA or GGA, and for 4H-SiC you would get about<br>> >>> 2.2-2.3 eV with LDA.<br>> >>><br>> >>> How do you measure the bandgap? Beware that in the fundamental cell<br>
> >>> the<br>> ><br>> >>> bandgap is not a direct one, but it might become such when you use a<br>> >>> supercell (because of the refolding of the Brillouin zones).<br>> >>><br>
> >>><br>> >>> HTH<br>> ><br>> >>><br>> >>> GS<br>> >>><br>> >>> Il giorno 03/apr/2011, alle ore 10.59, Eyvaz Isaev ha scritto:<br>> >>>> Hi,<br>
> >>>><br>> >>>>> The bandgap of 8-atoms is around 10-12 eV,<br>> ><br>> >>>>> but that of 72-atom is around 5-7 eV.<br>> >>>> This is unbelievable, as SiC is an indirect band gap semiconductor and<br>
> >>>> the bandgap is around (2.5 - 3)eV depending on crystal modification<br>> ><br>> >>>> (3C-SiC, 2H-SiC; 4H-SiC; 6H-SiC, etc.).<br>> >>>> See <a href="http://www.matprop.ru/SiC_bandstr" target="_blank">http://www.matprop.ru/SiC_bandstr</a><br>
> >>>><br>> >>>> So, check carefully your input/output files.<br>> ><br>> >>>><br>> >>>> Bests,<br>> >>>> Eyvaz.<br>> >>>><br>
> >>>> -------------------------------------------------------------------<br>> >>>> Prof. Eyvaz Isaev,<br>> ><br>> >>>> Department of Physics, Chemistry, and Biology (IFM), Linkoping<br>
> >>>> University, Sweden Theoretical Physics Department, Moscow State<br>> >>>> Institute<br>> >>>> of Steel& Alloys, Russia, isaev at <a href="http://ifm.liu.se/" target="_blank">ifm.liu.se</a>, eyvaz_isaev at<br>
> <a href="http://yahoo.com/" target="_blank">yahoo.com</a><br>> ><br>> >>>><br>> >>>><br>> >>>> From: pari shok<parishok at <a href="http://gmail.com/" target="_blank">gmail.com</a>><br>
> >>>> To: pw_forum at <a href="http://pwscf.org/" target="_blank">pwscf.org</a><br>> ><br>> >>>> Sent: Sun, April 3, 2011 1:34:51 AM<br>> >>>> Subject: [Pw_forum] shift of energy<br>
> >>>><br>> >>>> Dear Paolo,<br>> >>>> DOS of 72-atom SiC shows a shift of energy with respect to 8-atom<br>> >>>> SiC.The<br>> ><br>> >>>> bandgap of 8-atoms is around 10-12 eV, but that of 72-atom is around<br>
> 5-7<br>> >>>> eV. Would you please help me to understand this shift.<br>> >>>><br>> >>>> Thanks again.<br>> ><br>> >>>> P Shok<br>> >>>> UMD<br>
> >>>><br>> >>>> On Apr 1, 2011, at 21:36 , pari shok wrote:<br>> >>>>> The DOS of 72-atom SiC (supercell) shows a shift of energy.<br>> ><br>> >>>> a shift with respect to what?<br>
> >>>> ---<br>> >>>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> >>>><br>> >>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> ><br>> >>>> Phone +39-0432-558216, fax +39-0432-558222<br>> >>>><br>> >>>> _______________________________________________<br>> >>>> Pw_forum mailing list<br>
> >>>> Pw_forum at <a href="http://pwscf.org/" target="_blank">pwscf.org</a><br>> ><br>> >>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> >>> ? Gabriele Sclauzero, EPFL SB ITP CSEA<br>> >>> PH H2 462, Station 3, CH-1015 Lausanne<br>> ><br>> >><br>> >><br>> ><br>> ><br>> > _______________________________________________<br>
> > Pw_forum mailing list<br>> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> ><br>> ><br>><br>><br>> ------------------------------<br>><br>> Message: 4<br>> Date: Tue, 5 Apr 2011 00:14:21 +0800 (CST)<br>> From: ?S <<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>><br>
> Subject: Re: [Pw_forum] 4.3 compile error.<br>> To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Message-ID: <<a href="mailto:174f5d1.7e22.12f214b1d61.Coremail.flux_ray12@163.com">174f5d1.7e22.12f214b1d61.Coremail.flux_ray12@163.com</a>><br>
> Content-Type: text/plain; charset="gbk"<br>><br>> Hi, Vit.<br>> I got the same problem like you.<br>><br>> You can open the file TDDFPT/src/lr_main.f90 and find the line 252. It<br>> should be written as:<br>
> IF ( lr_io_level > 0 .and. (mod(LR_iteration,restart_step)==0 .OR.<br>> LR_iteration==itermax .OR. LR_iteration==1) ) CALL lr_write_restart()<br>> Then, you can add a '&' after '==1) )' and put 'CALL lr_write_restart()' to<br>
> the next line.<br>> Do not forget add enough space before 'CALL lr_write_restart()', otherwise<br>> it would become annotate instead of code.<br>> The modified one could like:<br>> IF ( lr_io_level > 0 .and. (mod(LR_iteration,restart_step)==0 .OR.<br>
> LR_iteration==itermax .OR. LR_iteration==1) ) &<br>> CALL lr_write_restart()<br>><br>><br>> At 2011-04-03 19:41:28?Vit <<a href="mailto:vitruss@gmail.com">vitruss@gmail.com</a>> wrote:<br>
><br>> >Dear QE users!<br>> >I'm having troubles compiling new release. I'm trying to use ACML where<br>> >apllicable, but I'm getting the same error even with distro (debian 6.0.1)<br>> >blas and lapack and internal fftw.<br>
> >Could you please help me resolving this issue?<br>> ><br>> >mpif90 -g -o turbo_lanczos.x \<br>> > lr_variables.o lr_charg_resp.o bcast_lr_input.o<br>> lr_readin.o<br>> >lr_alloc_init.o lr_calc_dens.o lr_dot.o lr_dealloc.o lr_ortho.o<br>
> lr_read_wf.o<br>> >lr_normalise.o lr_lanczos.o lr_apply_liouvillian.o lr_main.o lr_dv_setup.o<br>> >lr_setup_dgc.o lr_solve_e.o lr_dvpsi_e.o lr_ch_psi_all.o lr_cgsolve_all.o<br>> >lr_h_psiq.o lr_sm1_psi.o stop_lr.o lr_read_d0psi.o lr_restart.o<br>
> >lr_write_restart.o print_clock_lr.o sd0psi.o lr_set_boxes_density.o<br>> >lr_init_nfo.o ../../PH/libph.a ../../PW/libpw.a ../../Modules/libqemod.a<br>> >../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a<br>
> >../../iotk/src/libiotk.a -L/opt/acml4.4.0/gfortran64/lib -lacml -<br>> >L/opt/acml4.4.0/gfortran64/lib -lacml -L/opt/acml4.4.0/gfortran64/lib<br>> -lacml<br>> >lr_main.o: In function `lr_main':<br>
> >/opt/qe/4.3/TDDFPT/src/lr_main.f90:252: undefined reference to `lr_wri_'<br>> >collect2: ld returned 1 exit status<br>> >make[2]: *** [turbo_lanczos.x] Error 1<br>> >make[2]: Leaving directory `/opt/qe/4.3/TDDFPT/src'<br>
> >make[2]: Entering directory `/opt/qe/4.3/TDDFPT/tools'<br>> >test -n "" && ( cd ../.. ; make -w || exit 1) || :<br>> >mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__ACML -D__MPI -<br>
> >D__PARA -I../../include -I../../iotk/src -I../../Modules -I. -c<br>> >tddfpt_calculate_spectrum.f90<br>> >mpif90 -g -o turbo_spectrum.x \<br>> > tddfpt_calculate_spectrum.o ../../Modules/libqemod.a<br>
> ../../PW/libpw.a<br>> >../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a<br>> >../../iotk/src/libiotk.a -L/opt/acml4.4.0/gfortran64/lib -lacml -<br>> >L/opt/acml4.4.0/gfortran64/lib -lacml -L/opt/acml4.4.0/gfortran64/lib<br>
> -lacml<br>> >( cd ../../bin ; ln -fs ../TDDFPT/tools/turbo_spectrum.x . )<br>> >if [ -d ../bin ] ; then ( cd ../bin ; ln -fs ../tools/turbo_spectrum.x .<br>> );<br>> >fi<br>> >make[2]: Leaving directory `/opt/qe/4.3/TDDFPT/tools'<br>
> >make[1]: Leaving directory `/opt/qe/4.3/TDDFPT'<br>> ><br>> >With best regards,<br>> >Koroteev Victor.<br>> >_______________________________________________<br>> >Pw_forum mailing list<br>
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><br>> Hi dear users.<br> is there anybody who's know about Teter pseudopotential.I used it for<br>Sr.Sr has 38 electrons and valence electrons should be 4s2 4p6 5s2 4d0 in<br>ground state but in this pseudopotential zion=10 and the valence electrons<br>
are 4s2 4p6 5s0 4d0!whate's the maning of it?can i use it for ground state<br>alculation?<br>Ok! this pseudopotential is used in abinit but i can't ask my question of<br>them.<br>thank's alot.<br><br>> ------------------------------<br>
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<div>dear Gabriele </div>
<div>Ok!in this stage my question is about pseudopotentials in general no software.</div>
<div>I guessed maybe one has information about various parameters in pseudopotentials and know what are applications different kinds of them or recommend me refrence.my question was'nt only Teter pseudopotential and are <a href="http://general.it">general.it</a> is irrational? <br>
</div>