<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Okay Sir,<br> though I know that you are always busy and your schedule is tight but please do not forget.. Have a pleasant weekend.<br> Greetings to your wife and Wonderful.<br><br>--- On <b>Fri, 10/12/12, pw_forum-request@pwscf.org <i><pw_forum-request@pwscf.org></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: pw_forum-request@pwscf.org <pw_forum-request@pwscf.org><br>Subject: Pw_forum Digest, Vol 64, Issue 34<br>To: pw_forum@pwscf.org<br>Date: Friday, October 12, 2012, 7:46 AM<br><br><div class="plainMail">Send Pw_forum mailing list submissions to<br> <a ymailto="mailto:pw_forum@pwscf.org"
href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>or, via email, send a message with subject or body 'help' to<br> <a ymailto="mailto:pw_forum-request@pwscf.org" href="/mc/compose?to=pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br><br>You can reach the person managing the list at<br> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="/mc/compose?to=pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br><br>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. Cell optimization converges to unrealistic value<br> (Yury Vishnevskiy)<br> 2.
Re: Cell optimization converges to unrealistic value<br> (Yury Vishnevskiy)<br> 3. Re: Test wdw1 failed (Alexandr Rzhechitskii)<br> 4. Re: Cell optimization converges to unrealistic value<br> (Giuseppe Mattioli)<br> 5. Error: At line 230 of file bands_FS.f90 (unit = 5, file =<br> 'stdin') (Bramha Pandey)<br> 6. Re: error : US j-average not yet implemented (Bramha Pandey)<br> 7. assignment of spin label to electronic band (koushik pal)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Fri, 12 Oct 2012 12:18:22 +0200<br>From: Yury Vishnevskiy <<a ymailto="mailto:YVVishnevsky@yandex.ru" href="/mc/compose?to=YVVishnevsky@yandex.ru">YVVishnevsky@yandex.ru</a>><br>Subject: [Pw_forum] Cell optimization converges to unrealistic
value<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:5077EE6E.1060409@yandex.ru" href="/mc/compose?to=5077EE6E.1060409@yandex.ru">5077EE6E.1060409@yandex.ru</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>Dear QE users,<br>I have a problem with cell optimization for one of my objects -- Copper <br>phthalocyanine. It has layered structure and the distance between sheets <br>must be around 3.3 Angstroms according to some experimental evidences. <br>Using this value as an initial approximation I've started "vc-relax" <br>calculation with pw.x from the latest version of the QE package (5.0). <br>The calculation died several times after 15-20 optimization cycles with <br>message<br><br>"Error in routine scale_h (1):<br> Not enough space allocated for radial FFT: try restarting with a <br>larger
cell_factor."<br><br>and I restarted it using latest optimized parameters. During the <br>optimization the distance between layers (parameter celldm(3)) got <br>unrealistically small. Now it is around 0.5 Angstrom. What could be <br>wrong with my input (see below)?<br><br> &control<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> prefix = 'cuph_3d_k444' ,<br> verbosity = 'high' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 20.11677,<br> celldm(3) = 2.59367,<br> nat = 33,<br> ntyp = 4,<br> ecutwfc = 25 ,<br> tot_charge = 0.000000,<br> occupations = 'smearing' ,<br> degauss = 0.02
,<br> smearing = 'gaussian' ,<br> nspin = 2 ,<br> starting_magnetization(1) = 0.0,<br> starting_magnetization(2) = 0.0,<br> starting_magnetization(3) = 0.0,<br> starting_magnetization(4) = 0.5,<br> exxdiv_treatment = 'gygi-baldereschi' ,<br> /<br> &ELECTRONS<br> /<br> &IONS<br> /<br> &CELL<br> cell_dofree = 'xyz' ,<br> /<br>ATOMIC_SPECIES<br> N 14.00700 N.pbe-van_ak.UPF<br> H 1.00800 H.pbe-van_ak.UPF<br> C 12.01100 C.pbe-van_ak.UPF<br> Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>ATOMIC_POSITIONS angstrom<br>N
-0.002404756 1.949223697 -0.000000000<br>N 1.949223697 -0.002404756 -0.000000000<br>N 2.391389529 2.391389529 0.000000000<br>N 8.271536989 2.397282537 -0.000000000<br>N 8.695607152 -0.002619412 0.000000000<br>N 2.397282537 8.271536989 0.000000000<br>N -0.002619412 8.695607152 -0.000000000<br>N 8.265225407 8.265225407 0.000000000<br>H 5.350243681 8.115613628 0.000000000<br>H 8.115613628 5.350243681 0.000000000<br>H
5.350427438 2.574913054 0.000000000<br>H 2.574913054 5.350427438 0.000000000<br>C 1.116474541 2.759541645 0.000000000<br>C 2.759541645 1.116474541 -0.000000000<br>C 9.548405832 2.763398467 -0.000000000<br>C 6.499236299 0.719922493 -0.000000000<br>C 7.893740728 1.123273203 0.000000000<br>C 5.329717857 1.479863666 0.000000000<br>C 4.155377490 0.720022335 0.000000000<br>C
2.763398467 9.548405832 0.000000000<br>C 0.719922493 6.499236299 -0.000000000<br>C 1.123273203 7.893740728 0.000000000<br>C 1.479863666 5.329717857 -0.000000000<br>C 0.720022335 4.155377490 -0.000000000<br>C 6.497591960 9.961479852 0.000000000<br>C 9.961479852 6.497591960 -0.000000000<br>C 7.889717032 9.542180975 0.000000000<br>C 9.542180975 7.889717032 -0.000000000<br>C 5.330043432 9.207810550 0.000000000<br>C
9.207810550 5.330043432 -0.000000000<br>C 4.156498439 9.961968783 -0.000000000<br>C 9.961968783 4.156498439 0.000000000<br>Cu -0.017433297 -0.017433297 0.000000000<br>K_POINTS automatic<br> 4 4 4 0 0 0<br><br><br>Thanks in advance,<br>sincerely,<br>Dr. Yury V. Vishnevskiy<br>Lehrstuhl f?r Anorganische Chemie und Strukturchemie<br>Universit?t Bielefeld<br><br><br>------------------------------<br><br>Message: 2<br>Date: Fri, 12 Oct 2012 12:40:21 +0200<br>From: Yury Vishnevskiy <<a ymailto="mailto:YVVishnevsky@yandex.ru" href="/mc/compose?to=YVVishnevsky@yandex.ru">YVVishnevsky@yandex.ru</a>><br>Subject: Re: [Pw_forum] Cell optimization converges to unrealistic<br> value<br>To: <a ymailto="mailto:pw_forum@pwscf.org"
href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>, <a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="/mc/compose?to=giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a><br>Message-ID: <<a ymailto="mailto:5077F395.8090501@yandex.ru" href="/mc/compose?to=5077F395.8090501@yandex.ru">5077F395.8090501@yandex.ru</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>Dear Giuseppe and all others,<br>first of all, sorry for the duplicated message in the list. I have not <br>received any message to my initially registered e-mail address and was <br>already thinking that my question has not got into the pw_forum.<br><br><br> > Dear Yuri<br> > There are technical and physical reasons behind your unrealistic results.<br><br> > technical:<br> ><br> >> N 14.00700 N.pbe-van_ak.UPF<br> >> H 1.00800
H.pbe-van_ak.UPF<br> >> C 12.01100 C.pbe-van_ak.UPF<br> >> Cu 63.54600 Cu.pbe-n-van_ak.UPF<br> ><br> >> ecutwfc = 25 ,<br> ><br> >In the case of ultrasoft pseudopotential ecutrho has to be indicated, <br> >having a value between<br> >6*ecutwfc and 10*ecutwfc (convergence should be reached with respect <br> >to all such values, but I<br> >perform satisfactorily converged CuPc calculations with the same <br> >pseudos by using<br> >ecutwfc=35/ecutrho=280 cutoffs...)<br><br><br>Ok, I will use no less then 35 and 280 for ecutwfc and ecutrho.<br><br><br> >> tot_charge = 0.000000,<br> >> starting_magnetization(1) = 0.0,<br> >> starting_magnetization(2) = 0.0,<br> >> starting_magnetization(3) = 0.0,<br>
>> exxdiv_treatment = 'gygi-baldereschi' ,<br> ><br> >useless keywords (in this case...). Starting_magnetization(4) = x with <br> >0.0 < x < 1.0 is enough to<br> >break the spin symmetry.<br> ><br> >> nat = 33,<br> ><br> >The copper phthalocyanine (CuPc) has 57 atoms. Have you checked the <br> >structure?<br><br>I calculate a _polymer_ of CuPc. The unit cell I've created contains 33 <br>atoms, that should be correct.<br><br> >> ibrav = 6,<br> >> celldm(1) = 20.11677,<br> >> celldm(3) = 2.59367,<br> ><br> >your molecules embedded into a tetragonal cell seems to be placed at a <br> >z distance of about 30 A from<br> >its periodically repeated image... Check the exact use of the <br> >celldm(i) variables...<br><br>Thank you! I was not careful in reading the manual and thought
that <br>these parameters are just lengths of vectors.<br><br> >Physical:<br> ><br> >Molecular crystals stay together because of dispersion interactions. <br> >As you are not using any kind<br> >of dispersion correction, you will never obtain meaningful results on <br> >lattice parameters. There is<br> >plenty of theoretical papers investigating the CuPc molecule. I <br> >suggest to start with them...<br><br>Ok, thanks for pointing on that. Now I can play with calculations further.<br><br>Sincerely,<br>Yura<br><br><br><br>------------------------------<br><br>Message: 3<br>Date: Fri, 12 Oct 2012 19:47:47 +0900<br>From: Alexandr Rzhechitskii <<a ymailto="mailto:a.rzhechitskii@gmail.com" href="/mc/compose?to=a.rzhechitskii@gmail.com">a.rzhechitskii@gmail.com</a>><br>Subject: Re: [Pw_forum] Test wdw1 failed<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org"
href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a ymailto="mailto:CACQOamWRC1nS3HtVbpfziMBpnQk7Lk3FZ--LPhB-imtbDiZ9-w@mail.gmail.com" href="/mc/compose?to=CACQOamWRC1nS3HtVbpfziMBpnQk7Lk3FZ--LPhB-imtbDiZ9-w@mail.gmail.com">CACQOamWRC1nS3HtVbpfziMBpnQk7Lk3FZ--LPhB-imtbDiZ9-w@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>How to do it?<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20121012/097b3105/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20121012/097b3105/attachment-0001.html</a> <br><br>------------------------------<br><br>Message: 4<br>Date: Fri, 12 Oct 2012 12:53:26 +0200<br>From: Giuseppe Mattioli <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it"
href="/mc/compose?to=giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>Subject: Re: [Pw_forum] Cell optimization converges to unrealistic<br> value<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:201210121253.26296.giuseppe.mattioli@ism.cnr.it" href="/mc/compose?to=201210121253.26296.giuseppe.mattioli@ism.cnr.it">201210121253.26296.giuseppe.mattioli@ism.cnr.it</a>><br>Content-Type: Text/Plain; charset="iso-8859-1"<br><br><br>Dear Yuri<br>I'm not sure whether my previous answer to your previous post (identical to this one... Do not ask <br>two times the same question, please) reached the forum, thus I paste it below, with some corrections <br>wrt the previous version.<br><br>There are several technical and physical reasons behind your unrealistic results.<br><br>Technical:<br><br>>
N 14.00700 N.pbe-van_ak.UPF<br>> H 1.00800 H.pbe-van_ak.UPF<br>> C 12.01100 C.pbe-van_ak.UPF<br>> Cu 63.54600 Cu.pbe-n-van_ak.UPF<br><br>> ecutwfc = 25 ,<br><br>In the case of ultrasoft pseudopotential, ecutrho has to be indicated, having a value between <br>6*ecutwfc and 10*ecutwfc (convergence should be reached with respect to all such values, but I <br>perform satisfactorily converged CuPc calculations with the same pseudos by using <br>ecutwfc=35/ecutrho=280 cutoffs...)<br><br>> tot_charge = 0.000000,<br>> starting_magnetization(1) = 0.0,<br>> starting_magnetization(2) = 0.0,<br>> starting_magnetization(3) = 0.0,<br>> exxdiv_treatment =
'gygi-baldereschi' ,<br><br>useless keywords (in this case...). Starting_magnetization(4) = x with 0.0 < x < 1.0 is enough to <br>break the spin symmetry.<br><br>> nat = 33,<br><br>The copper phthalocyanine (CuPc) has 57 atoms. Your system is a sort of periodical "graphene-like" <br>sheet, or "graphite-like" crystal, based on CuPc.<br><br>> ibrav = 6,<br>> celldm(1) = 20.11677,<br>> celldm(3) = 2.59367,<br><br>your sheet is embedded into a tetragonal cell, and it seems to be placed at a z distance of about 30 <br>A from its periodically repeated image... Check the exact use of the celldm(i) variables: 2.59367 <br>means that the c parameter is 2.59367*20.11677 a.u.<br><br>Physical:<br><br>Molecular crystals or layered molecular structures stay together because of dispersion interactions. <br>As you are not using any kind of dispersion correction, you
will never obtain meaningful results on <br>lattice parameters. There is plenty of theoretical papers investigating the CuPc molecule, or the <br>graphite packing. I suggest you to start with them...<br><br>HTH<br><br>Giuseppe<br><br>On Friday 12 October 2012 12:18:22 Yury Vishnevskiy wrote:<br>> Dear QE users,<br>> I have a problem with cell optimization for one of my objects -- Copper<br>> phthalocyanine. It has layered structure and the distance between sheets<br>> must be around 3.3 Angstroms according to some experimental evidences.<br>> Using this value as an initial approximation I've started "vc-relax"<br>> calculation with pw.x from the latest version of the QE package (5.0).<br>> The calculation died several times after 15-20 optimization cycles with<br>> message<br>> <br>> "Error in routine scale_h (1):<br>> Not enough space allocated for radial FFT: try restarting with a<br>>
larger cell_factor."<br>> <br>> and I restarted it using latest optimized parameters. During the<br>> optimization the distance between layers (parameter celldm(3)) got<br>> unrealistically small. Now it is around 0.5 Angstrom. What could be<br>> wrong with my input (see below)?<br>> <br>> &control<br>> calculation = 'vc-relax' ,<br>> restart_mode = 'from_scratch' ,<br>> prefix = 'cuph_3d_k444' ,<br>> verbosity = 'high' ,<br>> /<br>> &SYSTEM<br>> ibrav = 6,<br>> celldm(1) = 20.11677,<br>> celldm(3) = 2.59367,<br>> nat = 33,<br>> ntyp = 4,<br>> ecutwfc = 25 ,<br>> tot_charge = 0.000000,<br>>
occupations = 'smearing' ,<br>> degauss = 0.02 ,<br>> smearing = 'gaussian' ,<br>> nspin = 2 ,<br>> starting_magnetization(1) = 0.0,<br>> starting_magnetization(2) = 0.0,<br>> starting_magnetization(3) = 0.0,<br>> starting_magnetization(4) = 0.5,<br>> exxdiv_treatment = 'gygi-baldereschi' ,<br>> /<br>> &ELECTRONS<br>> /<br>> &IONS<br>> /<br>> &CELL<br>> cell_dofree = 'xyz' ,<br>> /<br>> ATOMIC_SPECIES<br>> N 14.00700 N.pbe-van_ak.UPF<br>> H 1.00800 H.pbe-van_ak.UPF<br>>
C 12.01100 C.pbe-van_ak.UPF<br>> Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>> ATOMIC_POSITIONS angstrom<br>> N -0.002404756 1.949223697 -0.000000000<br>> N 1.949223697 -0.002404756 -0.000000000<br>> N 2.391389529 2.391389529 0.000000000<br>> N 8.271536989 2.397282537 -0.000000000<br>> N 8.695607152 -0.002619412 0.000000000<br>> N 2.397282537 8.271536989 0.000000000<br>> N -0.002619412 8.695607152 -0.000000000<br>> N
8.265225407 8.265225407 0.000000000<br>> H 5.350243681 8.115613628 0.000000000<br>> H 8.115613628 5.350243681 0.000000000<br>> H 5.350427438 2.574913054 0.000000000<br>> H 2.574913054 5.350427438 0.000000000<br>> C 1.116474541 2.759541645 0.000000000<br>> C 2.759541645 1.116474541 -0.000000000<br>> C 9.548405832 2.763398467 -0.000000000<br>> C 6.499236299 0.719922493 -0.000000000<br>> C
7.893740728 1.123273203 0.000000000<br>> C 5.329717857 1.479863666 0.000000000<br>> C 4.155377490 0.720022335 0.000000000<br>> C 2.763398467 9.548405832 0.000000000<br>> C 0.719922493 6.499236299 -0.000000000<br>> C 1.123273203 7.893740728 0.000000000<br>> C 1.479863666 5.329717857 -0.000000000<br>> C 0.720022335 4.155377490 -0.000000000<br>> C 6.497591960 9.961479852 0.000000000<br>> C
9.961479852 6.497591960 -0.000000000<br>> C 7.889717032 9.542180975 0.000000000<br>> C 9.542180975 7.889717032 -0.000000000<br>> C 5.330043432 9.207810550 0.000000000<br>> C 9.207810550 5.330043432 -0.000000000<br>> C 4.156498439 9.961968783 -0.000000000<br>> C 9.961968783 4.156498439 0.000000000<br>> Cu -0.017433297 -0.017433297 0.000000000<br>> K_POINTS automatic<br>> 4 4 4 0 0 0<br>> <br>> <br>> Thanks in advance,<br>> sincerely,<br>> Dr. Yury V. Vishnevskiy<br>> Lehrstuhl f?r
Anorganische Chemie und Strukturchemie<br>> Universit?t Bielefeld<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>-- <br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ?gaux en droits. Les distinctions sociales<br>ne peuvent ?tre fond?es que sur l'utilit? 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 libert?,<br>la propri?t?, la s?ret? et la r?sistance ? 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 ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="/mc/compose?to=giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br><br><br><br>------------------------------<br><br>Message: 5<br>Date: Fri, 12 Oct 2012 16:36:23 +0530<br>From: Bramha Pandey <<a ymailto="mailto:pandey.bramha@gmail.com" href="/mc/compose?to=pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>><br>Subject: [Pw_forum] Error: At line 230 of file bands_FS.f90 (unit = 5,<br>
file = 'stdin')<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CAC2dNGEaXWDWi+rjS0KJkrLO3GhGa=a2Tg+<a ymailto="mailto:pFUKaTg925wLGPA@mail.gmail.com" href="/mc/compose?to=pFUKaTg925wLGPA@mail.gmail.com">pFUKaTg925wLGPA@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear All Developres and usres,<br>I was running the example02 in PP directory of espresso-5.0.1.This example<br>shows how to calculate the Density of States (DOS) and<br>how to plot the Fermi Surface of Ni . I am able to do first job but got the<br>error for the Fermi Surface calculation of Ni.<br>Error::::<br>Fermi Surface plot Spin-Polarized case... running the scf calculation<br>spin-polarization ... done<br> running the Fermi Surface calculation ... done<br>At line 230 of file bands_FS.f90 (unit = 5, file =
'stdin')<br>Fortran runtime error: Bad real number in item 1 of list input<br>mv: cannot stat `Bands_FS_up.bxsf': No such file or directory<br>mv: cannot stat `Bands_FS_down.bxsf': No such file or directory<br><br>The same problems occurs for the non spin-polarized case of Fermi surface<br>calculation of Ni.<br>Please help me to get rid of this error.<br>Thanks in advanced for your kind help.<br><br><br><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20121012/df4a7724/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20121012/df4a7724/attachment-0001.html</a> <br><br>------------------------------<br><br>Message: 6<br>Date: Fri, 12 Oct 2012 16:37:40 +0530<br>From: Bramha Pandey <<a
ymailto="mailto:pandey.bramha@gmail.com" href="/mc/compose?to=pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>><br>Subject: Re: [Pw_forum] error : US j-average not yet implemented<br>To: <a ymailto="mailto:dalcorso@sissa.it" href="/mc/compose?to=dalcorso@sissa.it">dalcorso@sissa.it</a>, PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CAC2dNGEALo6D7nw_7kCJ9d+Lzb8xn+<a ymailto="mailto:TkTJYg8GGqMUBWwxiScw@mail.gmail.com" href="/mc/compose?to=TkTJYg8GGqMUBWwxiScw@mail.gmail.com">TkTJYg8GGqMUBWwxiScw@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Thank you very much Dear Prof Andrea for your kind help. it works.<br><br>On Fri, Oct 12, 2012 at 12:30 AM, Andrea Dal Corso <<a ymailto="mailto:dalcorso@sissa.it"
href="/mc/compose?to=dalcorso@sissa.it">dalcorso@sissa.it</a>>wrote:<br><br>><br>><br>><br>> On Thu, 2012-10-11 at 22:14 +0530, Bramha Pandey wrote:<br>> > Dear all<br>> > i want to use the 'Ga.rel-pbe-dn-kjpaw.UPF' and<br>> > 'As.rel-pbe-n-kjpaw.UPF' for the ZB-GaAs syatem.<br>> > It is giving the following error:::<br>> > I am using espresso-5.0.1 in serial version with ubuntu-12.04.<br>> ><br>> > Error in routine setup (1):<br>> > US j-average not yet implemented<br>> ><br>><br>> These are fully relativistic PPs. You have to use them with<br>> lspinorb=.true..<br>><br>><br>> Andrea<br>><br>><br>> ><br>> > This error is also the same for the full relativistic ultrasoft<br>> > pseudopotential 'Ga.rel-pbe-dn-rrkjus.UPF' and<br>> > 'As.rel-pbe-n-rrkjus.UPF'.<br>> ><br>> > Any
comment is appreciable in this regards.<br>> ><br>> > --<br>> > Thanks and Regards<br>> > Bramha Prasad Pandey<br>> > Ph.D Student Indian School of Mines(ISM)<br>> > Dhanbad, INDIA.<br>> ><br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> > <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br><br><br><br>-- <br>Thanks and Regards<br>Bramha
Prasad Pandey<br>Ph.D Student Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20121012/29c514cb/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20121012/29c514cb/attachment-0001.html</a> <br><br>------------------------------<br><br>Message: 7<br>Date: Fri, 12 Oct 2012 17:16:35 +0530<br>From: koushik pal <<a ymailto="mailto:koushik.pal.physics@gmail.com" href="/mc/compose?to=koushik.pal.physics@gmail.com">koushik.pal.physics@gmail.com</a>><br>Subject: [Pw_forum] assignment of spin label to electronic band<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br> <<a ymailto="mailto:CAMhFyZpMQ0iyEncTEW_DUd6bvHwBxm3ybVfAtybpQesjHVTgMg@mail.gmail.com"
href="/mc/compose?to=CAMhFyZpMQ0iyEncTEW_DUd6bvHwBxm3ybVfAtybpQesjHVTgMg@mail.gmail.com">CAMhFyZpMQ0iyEncTEW_DUd6bvHwBxm3ybVfAtybpQesjHVTgMg@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear PW users,<br> Is it possible to assign spin label to the electronic bands? That means,<br>can we tell which band is associated with up spin and which one due to down<br>spin? If possible, can somebody please tell me how to do that?<br> P.S.- I'm doing fully relativistic calculation with spin-orbit coupling.<br><br>Thanks in advance,<br>Koushik Pal<br>MS student<br>JNCASR, Bangalore, India<br><br>-- <br>*<br>Koushik Pal<br>Materials Theory<br>Group<<a href="http://www.jncasr.ac.in/waghmare/index.php?menu_id=9&user_id=27&page_id=164" target="_blank">http://www.jncasr.ac.in/waghmare/index.php?menu_id=9&user_id=27&page_id=164</a>><br>Int PhD student<br>JNCASR <<a href="http://www/"
target="_blank">http://www/</a>><br>CPMU<br>*<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20121012/1e0bd54b/attachment.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20121012/1e0bd54b/attachment.html</a> <br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>End of Pw_forum Digest, Vol 64, Issue 34<br>****************************************<br></div></blockquote></td></tr></table>