<br><br>
<div class="gmail_quote">On Mon, Apr 4, 2011 at 9:29 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. 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 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 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 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 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 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 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 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 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 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 SiC.The<br>
*>>>* bandgap of 8-atoms is around 10-12 eV, but that of 72-atom is around 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> <<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>
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<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 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 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 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 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 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 <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 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 should be written as:<br>IF ( lr_io_level > 0 .and. (mod(LR_iteration,restart_step)==0 .OR. 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 the next line.<br>Do not forget add enough space before 'CALL lr_write_restart()', otherwise 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. 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 lr_readin.o<br>>lr_alloc_init.o lr_calc_dens.o lr_dot.o lr_dealloc.o lr_ortho.o 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 -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 ../../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 -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>
>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>><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>
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<div> Hi dear users</div>
<div>is there anyone who knows about Teter pseudopotential?Sr has 38 electrons and valence electrons Should be 4s2 4p6 5s2 4d0 in ground state but in this pseudopotetial Zion=10 and the valence electrons are 4s2 4p6 5s0 4d0!</div>
<div>what's the meaning of it? can i use it for ground state?</div>
<div>Ok! this pseudopotential is used in abinit but i coulden't ask my question of them yet.</div>
<div>thank's alot.</div></div>