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    Dear Hardev,<br>
    <br>
    Here is a non-expert hint: by using tot_magnetization key you are
    forcing QE to keep the magnetization at the value you chosen. You
    should use only the starting_magnetization key. <br>
    <br>
    Regards<br>
    Konrad Gruszka<br>
    <br>
    <br>
    <br>
    <div class="moz-cite-prefix">W dniu 17.04.2015 o 06:07, Hardev Singh
      pisze:<br>
    </div>
    <blockquote
cite="mid:CAFCDxuKaPvV6Z0qV3ucnYStg_uqOQNmbYrKmEh287g7D3kE9Ww@mail.gmail.com"
      type="cite">
      <div dir="ltr">
        <div>
          <div>
            <div>Dear QE users<br>
              <br>
            </div>
            I want to calculate magnetic properties of V-doped GaP with
            2*2*2* supercell. I have decided the total magnetization and
            starting magnetization in input file like that:<br>
             &system<br>
                           ibrav = 1,<br>
                           celldm(1)=17.272         <br>
                           nat = 64, <br>
                            ntyp = 3,<br>
                         ecutwfc = 40.D0, <br>
                     occupations = 'smearing',<br>
                         degauss = 0.03,<br>
                        smearing = 'mp',<br>
                         ecutrho = 400.0,<br>
               tot_magnetization = 0.6,<br>
            starting_magnetization(3) = 0.6,<br>
                             nspin = 2,     <br>
            <br>
            /<br>
            <br>
            ATOMIC_SPECIES<br>
            B   10.811  B.pbe-hgh.UPF<br>
            P   30.97   P.pbe-hgh.UPF<br>
            V   50.9415 V.pbe-sp-hgh.UPF<br>
            <br>
          </div>
          But, after scf run when i checked the total magnetisation in
          the scf output file, it will have the same value as i decided
          in"tot_magnetization = 0.6". for eg. if i choose
          tot_magnetization = 0.6, then total magnetisation in scf
          output file will also be 0.6. If i changed it to
          tot_magnetization = 0.4, then in output file it will also be
          0.4. <br>
        </div>
        Please tell me any one how can get the exact value of magnetic
        moment for the magnetic system.<br>
        <div><br>
          <br>
          <div><br>
            <br>
            <br>
            <br>
            <br>
            <br>
            <br>
          </div>
        </div>
      </div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">On Thu, Apr 16, 2015 at 3:30 PM, <span
            dir="ltr"><<a moz-do-not-send="true"
              href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span>
          wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0
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            When replying, please edit your Subject line so it is more
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            than "Re: Contents of Pw_forum digest..."<br>
            <br>
            <br>
            Today's Topics:<br>
            <br>
               1. error in phonon frequency calculation (Boateng Isaac
            Wiafe)<br>
               2. Re: Energy mismatch in pw2casino (Paolo Giannozzi)<br>
               3. Re: nscf error (Lorenzo Paulatto)<br>
               4. pbe normconserving pseudopotentials for Fe (Ludwig)<br>
               5. Re: Energy mismatch in pw2casino (Samuel Chang)<br>
               6. Re: pbe normconserving pseudopotentials for Fe (Nicola
            Marzari)<br>
               7. Re: Energy mismatch in pw2casino (Paolo Giannozzi)<br>
               8. extending a previous run (adwait mevada)<br>
               9. restart neb (Jaret Qi)<br>
              10. Re: Energy mismatch in pw2casino (Samuel Chang)<br>
              11. cif to pwi (Winfred Mulwa)<br>
              12. Re: cif to pwi (?ric Germaneau)<br>
              13. QE-GPU (H.Benaissa)<br>
              14. Re: pp generation (Carsten Fortmann)<br>
              15. Re: cif to pwi (Carlo Nervi)<br>
              16. Re: QE-GPU (Filippo Spiga)<br>
            <br>
            <br>
----------------------------------------------------------------------<br>
            <br>
            Message: 1<br>
            Date: Wed, 15 Apr 2015 10:55:58 +0000 (UTC)<br>
            From: Boateng Isaac Wiafe <<a moz-do-not-send="true"
              href="mailto:boatengisaacwiafe@yahoo.com">boatengisaacwiafe@yahoo.com</a>><br>
            Subject: [Pw_forum] error in phonon frequency calculation<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <<a moz-do-not-send="true"
href="mailto:264947796.1263897.1429095358314.JavaMail.yahoo@mail.yahoo.com">264947796.1263897.1429095358314.JavaMail.yahoo@mail.yahoo.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            Dear All,<br>
            Please I am trying to calculate for the vibrational
            frequency of molecular hydrogen which is being used for
            adsorption studies on LaFeO3 surface.<br>
            The phonon calculation however exists when it begins with
            the self-consistent calculation.<br>
            Please, from the attached input and output files can anyone
            suggest to me what's wrong and how to overcome this
            challenge. Thanks<br>
            <br>
            <br>
            <br>
            ..<br>
            Isaac Wiafe Boateng |Graduate Student<br>
            Department of Chemistry, Theoretical and Computational Chem.
            Lab<br>
            KNUST, Kumasi - Ghana<br>
            <a moz-do-not-send="true"
              href="tel:%2B233%20%280%29%20275%20632712"
              value="+233275632712">+233 (0) 275 632712</a><br>
            Alt. e-mail: <a moz-do-not-send="true"
              href="mailto:boatengisaacwiafe@gmail.com">boatengisaacwiafe@gmail.com</a><br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 2<br>
            Date: Wed, 15 Apr 2015 13:24:34 +0200<br>
            From: Paolo Giannozzi <<a moz-do-not-send="true"
              href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
            Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID: <<a moz-do-not-send="true"
              href="mailto:1429097074.10713.1.camel@fe12lx.fisica.uniud.it">1429097074.10713.1.camel@fe12lx.fisica.uniud.it</a>><br>
            Content-Type: text/plain; charset="UTF-8"<br>
            <br>
            On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:<br>
            <br>
            >  Error in routine pw2casino (1):<br>
            >  Mismatch in computed energy<br>
            <br>
            >  H 1 H.UPF<br>
            <br>
            which pseudopotential are you using?<br>
            <br>
            P.<br>
            <br>
            --<br>
             Paolo Giannozzi, Dept.
            Chemistry&Physics&Environment,<br>
             Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
             Phone +39-0432-558216, fax +39-0432-558222<br>
            <br>
            <br>
            <br>
            ------------------------------<br>
            <br>
            Message: 3<br>
            Date: Wed, 15 Apr 2015 13:37:43 +0200<br>
            From: Lorenzo Paulatto <<a moz-do-not-send="true"
              href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
            Subject: Re: [Pw_forum] nscf error<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <CAG+GtJcd3=<a moz-do-not-send="true"
href="mailto:Yz%2BF8rRYKViv1ArG7MUPVfM2yAzw2zbHrhFf%2BZLA@mail.gmail.com">Yz+F8rRYKViv1ArG7MUPVfM2yAzw2zbHrhFf+ZLA@mail.gmail.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            disk_io was by default none in a specific version of the
            code, set it to<br>
            "medium" to use less memory, calculation will be slower<br>
            <br>
            Lorenzo Paulatto - Paris<br>
            On 14 Apr 2015 18:50, "SRKC Sharma Yamijala" <<a
              moz-do-not-send="true"
              href="mailto:sharmajncasr@gmail.com">sharmajncasr@gmail.com</a>>
            wrote:<br>
            <br>
            > Dear all,<br>
            ><br>
            > I am running an nscf calculation for BaRuO3. I need to
            do the calculation<br>
            > on a dense mesh and I am doing it with 12*12*12 mesh.
            Calculation is<br>
            > stopping without error after 1058 k-points. I tried
            several times. Each<br>
            > time it is stopping exactly at this point.<br>
            ><br>
            > The only error is related to mpirun. Can anybody guide
            me in this regard.<br>
            ><br>
            > mpirun.openmpi: killing job...<br>
            ><br>
            >
--------------------------------------------------------------------------<br>
            > mpirun.openmpi noticed that process rank 0 with PID
            25421 on node viper6<br>
            > exited on signal 0 (Unknown signal 0).<br>
            >
--------------------------------------------------------------------------<br>
            > forrtl: error (78): process killed (SIGTERM)<br>
            ><br>
            > Stack trace terminated abnormally.<br>
            > forrtl: error (78): process killed (SIGTERM)<br>
            ><br>
            > Here is my input file.<br>
            ><br>
            >  &CONTROL<br>
            >                        title = 'baruo3_6H' ,<br>
            >                  calculation = 'nscf' ,<br>
            >                 restart_mode = 'restart' ,<br>
            >                       outdir = './tmp/' ,<br>
            >                   pseudo_dir =
            '/home/dasari/chaitanya/ARuO3/'<br>
            >                       prefix = 'baruo3_6H' ,<br>
            >                    verbosity = 'high' ,<br>
            >  /<br>
            >  &SYSTEM<br>
            >                        ibrav = 0,<br>
            >                          nat = 30,<br>
            >                         ntyp = 8,<br>
            >                         nbnd = 138,<br>
            >                      ecutwfc = 80 ,<br>
            >                      ecutrho = 640,<br>
            >                        nosym = .true.<br>
            >                        noinv = .true.<br>
            >                  occupations = 'smearing' ,<br>
            >                      degauss = 0.01,<br>
            >                     smearing = 'marzari-vanderbilt' ,<br>
            >  /<br>
            >  &ELECTRONS<br>
            >             electron_maxstep = 150,<br>
            >                     conv_thr = 1.D-6 ,<br>
            >                  mixing_beta = 0.3 ,<br>
            >  /<br>
            ><br>
            > ATOMIC_SPECIES<br>
            >    Ru1   101.0700 Ru.pbe-n-van.UPF<br>
            >    Ru2   101.0700 Ru.pbe-n-van.UPF<br>
            >    Ru3   101.0700 Ru.pbe-n-van.UPF<br>
            >    Ru4   101.0700 Ru.pbe-n-van.UPF<br>
            >    Ru5   101.0700 Ru.pbe-n-van.UPF<br>
            >    Ru6   101.0700 Ru.pbe-n-van.UPF<br>
            >     O   15.99940  O.pbe-n-rrkjus_psl.0.1.UPF<br>
            >    Ba   137.3270 Ba.pbe-nsp-van.UPF<br>
            ><br>
            > CELL_PARAMETERS (angstrom)<br>
            >    5.780085065   0.000000000   0.000000000<br>
            >   -2.890042533   5.005700499   0.000000000<br>
            >    0.000000000  -0.000000000  14.390388777<br>
            ><br>
            > ATOMIC_POSITIONS (angstrom)<br>
            > Ba       0.000000000   0.000000000   3.597620256<br>
            > Ba      -0.000000000   3.337133666   1.261385694<br>
            > Ru1      0.000000000  -0.000000000   0.000010824<br>
            > Ru2     -0.000000000   3.337133666   9.507781881<br>
            > O        2.889929794   0.051561070   3.597585805<br>
            > O        2.890175578   3.357534669   1.177259417<br>
            > Ba      -0.000000000  -0.000000000  10.792804014<br>
            > Ba       2.890042533   1.668566833   8.456563119<br>
            > Ba      -0.000000000   3.337133666   5.933816565<br>
            > Ba       2.890042533   1.668566833  13.128989623<br>
            > Ru3      0.000000000   0.000000000   7.195197992<br>
            > Ru4      2.890042533   1.668566833   2.312583799<br>
            > Ru5     -0.000000000   3.337133666  12.077794997<br>
            > Ru6      2.890042533   1.668566833   4.882588360<br>
            > O        1.400317918   2.528529609  10.792794840<br>
            > O        4.290466964   2.476972086   3.597585805<br>
            > O        0.000112703   4.954146585  10.792794840<br>
            > O        1.489730830   2.477167342   3.597585805<br>
            > O       -1.400430611   2.528724803  10.792794840<br>
            > O       -1.462626683   4.181735060   8.372457146<br>
            > O        1.427286958   0.824198140   1.177259417<br>
            > O       -0.000132918   1.648161107   8.372457146<br>
            > O        4.352665062   0.823967699   1.177259417<br>
            > O        1.462759601   4.181504840   8.372457146<br>
            > O        1.427283972   0.824196225   6.017937372<br>
            > O       -0.000132955   1.648163260  13.213132136<br>
            > O        4.352668214   0.823966071   6.017937372<br>
            > O        1.462757755   4.181503731  13.213132136<br>
            > O        2.890175413   3.357538213   6.017937372<br>
            > O       -1.462624800   4.181734016  13.213132136<br>
            ><br>
            > K_POINTS crystal<br>
            > 1728<br>
            > .....1728 K points generated using <a
              moz-do-not-send="true" href="http://k-mesh.pl"
              target="_blank">k-mesh.pl</a> will follow from here<br>
            ><br>
            > Thanking you for your help,<br>
            > Sincerely,<br>
            > Sharma.<br>
            ><br>
            ><br>
            ><br>
            ><br>
            ><br>
            >
            ********************************************************<br>
            > *Chaitanya Sharma,*<br>
            > *Prof. Pati'*s group,<br>
            > Chemistry and Physics Materials unit,<br>
            > JNCASR, BANGLORE,<br>
            > Lab:: <a moz-do-not-send="true"
              href="tel:%28080-2208%29%202581" value="+918022082581">(080-2208)
              2581</a>, 2809<br>
            > <a moz-do-not-send="true"
              href="https://sites.google.com/site/sharmasrkcyamijala/"
              target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
            >
            *********************************************************<br>
            ><br>
            > _______________________________________________<br>
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            ------------------------------<br>
            <br>
            Message: 4<br>
            Date: Wed, 15 Apr 2015 13:58:38 +0200<br>
            From: Ludwig, Stephan   <<a moz-do-not-send="true"
              href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>><br>
            Subject: [Pw_forum] pbe normconserving pseudopotentials for
            Fe<br>
            To: <a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
            <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <<a moz-do-not-send="true"
href="mailto:zarafa.552e526e.5d27.77c024c719f1162d@mail-znode-ma3.rus.uni-stuttgart.de">zarafa.552e526e.5d27.77c024c719f1162d@mail-znode-ma3.rus.uni-stuttgart.de</a>><br>
            <br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            ?Hi,<br>
            <br>
            i want to do scf calculations on BaFe2As2. In order to find
            a suitable ecutwwc I look for a convergency for<br>
            <br>
            the total energy with respect to the ecutwfc.<br>
            <br>
            Using an ultrasoft pseudopotential for iron
            (Fe.pbe-nd-rrkjus.UPF) I achieved convergency without
            problems.<br>
            <br>
            Unfortunately I whant to use the Yambo program to calculate
            linear response. Therefore I need to use Normconserving
            Pseudos.<br>
            <br>
            By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I
            can't achieve convergency, even not at ecutwfc of 460
            (although I use the kgrid 8 8 8).<br>
            <br>
            I used this Pseudopotential already to simulate CaFe2As2. In
            this case I achieved convergency (but it was on another
            computer) but with a huge ecutwfc of 260.<br>
            <br>
            What's wrong with this Pseudopotential? Why is it not
            suitable?<br>
            <br>
            <br>
            <br>
            Whould it be a better idea to use the Normconserving pseudo
            Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF
            would not be suitable since also I whant to have PDOS.<br>
            <br>
            Here you see my input-file<br>
            <br>
            <br>
            <br>
            <br>
            <br>
            &CONTROL<br>
             title = 'BaFe2As2_20K' ,<br>
             calculation = 'scf' ,<br>
             wf_collect = .false. ,<br>
             outdir = './' ,<br>
             wfcdir = './',<br>
             pseudo_dir = '/home/espresso-5.1/pseudo/' ,<br>
             prefix = 'BaFe2As2_20K' ,<br>
            <br>
             /<br>
             &SYSTEM<br>
             ibrav = 10,<br>
             A = 5.5742 ,<br>
             B = 5.6146 ,<br>
             C = 12.9453 ,<br>
             cosAB = 0 ,<br>
             cosAC = 0 ,<br>
             cosBC = 0 ,<br>
             nat = 5,<br>
             ntyp = 3,<br>
             ecutwfc = 460 ,<br>
             occupations = 'smearing' ,<br>
             degauss = 0.02 ,<br>
             smearing = 'gaussian' ,<br>
             exxdiv_treatment = 'gygi-baldereschi' ,<br>
             /<br>
             &ELECTRONS<br>
             conv_thr = 1.0D-8 ,<br>
             /<br>
            ATOMIC_SPECIES<br>
             Ba 137.33000 Ba.pbe-mt_fhi.UPF<br>
             Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF<br>
             As 74.92200 As.pbe-hgh.UPF<br>
            ATOMIC_POSITIONS angstrom<br>
             Ba 0.000000000 0.000000000 0.000000000<br>
             Fe 1.393550000 1.403650000 3.236325000<br>
             Fe 1.393550000 4.210950000 3.236325000<br>
             As 0.000000000 0.000000000 4.580047140<br>
             As 0.000000000 0.000000000 8.365252860<br>
            K_POINTS automatic<br>
             8 8 8 0 0 0<br>
            <br>
            <br>
            <br>
            <br>
            <br>
            Thanks and Regards<br>
            <br>
            <br>
            <br>
            Stephan<br>
            <br>
            <br>
            <br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 5<br>
            Date: Wed, 15 Apr 2015 14:09:42 +0200<br>
            From: Samuel Chang <<a moz-do-not-send="true"
              href="mailto:k.chang@unibas.ch">k.chang@unibas.ch</a>><br>
            Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <<a moz-do-not-send="true"
href="mailto:CADCzD8DgkK-_XxR0%2BdePs9HMHb5SMe_PEQmZY3V92hiRB5VO3Q@mail.gmail.com">CADCzD8DgkK-_XxR0+dePs9HMHb5SMe_PEQmZY3V92hiRB5VO3Q@mail.gmail.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            Dear Paolo,<br>
            <br>
            Thanks for replying. I used casino2upf.x to convert casino
            tabulated PPs to<br>
            UPF format. But I don't think the problem comes from
            pseudopotentials<br>
            because the same error message can be reproduced with other
            PPs/functionals.<br>
            <br>
            Best,<br>
            Samuel<br>
            <br>
            On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi <<a
              moz-do-not-send="true"
              href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
            wrote:<br>
            <br>
            > On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:<br>
            ><br>
            > >  Error in routine pw2casino (1):<br>
            > >  Mismatch in computed energy<br>
            ><br>
            > >  H 1 H.UPF<br>
            ><br>
            > which pseudopotential are you using?<br>
            ><br>
            > P.<br>
            ><br>
            > --<br>
            >  Paolo Giannozzi, Dept.
            Chemistry&Physics&Environment,<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>
            > <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 6<br>
            Date: Wed, 15 Apr 2015 14:18:47 +0200<br>
            From: Nicola Marzari <<a moz-do-not-send="true"
              href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>><br>
            Subject: Re: [Pw_forum] pbe normconserving pseudopotentials
            for Fe<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID: <<a moz-do-not-send="true"
              href="mailto:552E5727.3020706@epfl.ch">552E5727.3020706@epfl.ch</a>><br>
            Content-Type: text/plain; charset=UTF-8; format=flowed<br>
            <br>
            <br>
            <br>
            My suggestion would be to use the Gygi pseudopotential at
            140 Ry of cutoff.<br>
            <br>
            You can find it here: <a moz-do-not-send="true"
              href="http://www.quantum-simulation.org" target="_blank">http://www.quantum-simulation.org</a><br>
            <br>
            nicola<br>
            <br>
            <br>
            <br>
            <br>
            On 15/04/2015 13:58, Ludwig, Stephan wrote:<br>
            > ?Hi,<br>
            ><br>
            > i want to do scf calculations on BaFe2As2. In order to
            find a suitable<br>
            > ecutwwc I look for a convergency for<br>
            ><br>
            > the total energy with respect to the ecutwfc.<br>
            ><br>
            > Using an ultrasoft pseudopotential for iron
            (Fe.pbe-nd-rrkjus.UPF) I<br>
            > achieved convergency without problems.<br>
            ><br>
            > Unfortunately I whant to use the Yambo program to
            calculate linear<br>
            > response. Therefore I need to use Normconserving
            Pseudos.<br>
            ><br>
            > By using the normconserving pseudo
            Fe.pbe-sp-mt_gipaw.UPF I can't<br>
            > achieve convergency, even not at ecutwfc of 460
            (although I use the<br>
            > kgrid 8 8 8).<br>
            ><br>
            > I used this Pseudopotential already to simulate
            CaFe2As2. In this case I<br>
            > achieved convergency (but it was on another computer)
            but with a huge<br>
            > ecutwfc of 260.<br>
            ><br>
            > What's wrong with this Pseudopotential? Why is it not
            suitable?<br>
            ><br>
            ><br>
            > Whould it be a better idea to use the Normconserving
            pseudo<br>
            > Fe.pbe-mt_fhi.UPF? The Pseudopotential
            Fe.pbe-sp-hgh.UPF would not be<br>
            > suitable since also I whant to have PDOS.<br>
            ><br>
            > Here you see my input-file<br>
            ><br>
            ><br>
            ><br>
            > &CONTROL<br>
            > title = 'BaFe2As2_20K' ,<br>
            > calculation = 'scf' ,<br>
            > wf_collect = .false. ,<br>
            > outdir = './' ,<br>
            > wfcdir = './',<br>
            > pseudo_dir = '/home/espresso-5.1/pseudo/' ,<br>
            > prefix = 'BaFe2As2_20K' ,<br>
            ><br>
            > /<br>
            > &SYSTEM<br>
            > ibrav = 10,<br>
            > A = 5.5742 ,<br>
            > B = 5.6146 ,<br>
            > C = 12.9453 ,<br>
            > cosAB = 0 ,<br>
            > cosAC = 0 ,<br>
            > cosBC = 0 ,<br>
            > nat = 5,<br>
            > ntyp = 3,<br>
            > ecutwfc = 460 ,<br>
            > occupations = 'smearing' ,<br>
            > degauss = 0.02 ,<br>
            > smearing = 'gaussian' ,<br>
            > exxdiv_treatment = 'gygi-baldereschi' ,<br>
            > /<br>
            > &ELECTRONS<br>
            > conv_thr = 1.0D-8 ,<br>
            > /<br>
            > ATOMIC_SPECIES<br>
            > Ba 137.33000 Ba.pbe-mt_fhi.UPF<br>
            > Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF<br>
            > As 74.92200 As.pbe-hgh.UPF<br>
            > ATOMIC_POSITIONS angstrom<br>
            > Ba 0.000000000 0.000000000 0.000000000<br>
            > Fe 1.393550000 1.403650000 3.236325000<br>
            > Fe 1.393550000 4.210950000 3.236325000<br>
            > As 0.000000000 0.000000000 4.580047140<br>
            > As 0.000000000 0.000000000 8.365252860<br>
            > K_POINTS automatic<br>
            > 8 8 8 0 0 0<br>
            ><br>
            ><br>
            ><br>
            > Thanks and Regards<br>
            ><br>
            ><br>
            > Stephan<br>
            ><br>
            ><br>
            ><br>
            ><br>
            > _______________________________________________<br>
            > Pw_forum mailing list<br>
            > <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
            ><br>
            <br>
            --<br>
            <br>
----------------------------------------------------------------------<br>
            Prof Nicola Marzari, Chair of Theory and Simulation of
            Materials, EPFL<br>
            Director, National Centre for Competence in Research NCCR
            MARVEL, EPFL<br>
            <br>
            <br>
            ------------------------------<br>
            <br>
            Message: 7<br>
            Date: Wed, 15 Apr 2015 16:55:41 +0200<br>
            From: Paolo Giannozzi <<a moz-do-not-send="true"
              href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
            Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID: <<a moz-do-not-send="true"
              href="mailto:1429109741.11954.10.camel@fe12lx.fisica.uniud.it">1429109741.11954.10.camel@fe12lx.fisica.uniud.it</a>><br>
            Content-Type: text/plain; charset="UTF-8"<br>
            <br>
            On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote:<br>
            > Dear Paolo,<br>
            ><br>
            ><br>
            > Thanks for replying. I used casino2upf.x to convert
            casino tabulated<br>
            > PPs to UPF format. But I don't think the problem comes
            from<br>
            > pseudopotentials because the same error message can be
            reproduced with<br>
            > other PPs/functionals.<br>
            <br>
            in fact it isn't related to a specific pseudopotential but a
            specific<br>
            option, assume_isolated = 'mt'. Likely it is just a problem
            in the<br>
            recalculation of energy terms, needed only for checking
            purposes, that<br>
            might not affect the final results. I cannot guarantee this,
            though.<br>
            <br>
            Paolo<br>
            <br>
            ><br>
            > Best,<br>
            > Samuel<br>
            ><br>
            > On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi<br>
            > <<a moz-do-not-send="true"
              href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>>
            wrote:<br>
            >         On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang
            wrote:<br>
            ><br>
            >         >  Error in routine pw2casino (1):<br>
            >         >  Mismatch in computed energy<br>
            ><br>
            >         >  H 1 H.UPF<br>
            ><br>
            >         which pseudopotential are you using?<br>
            ><br>
            >         P.<br>
            ><br>
            >         --<br>
            >          Paolo Giannozzi, Dept.
            Chemistry&Physics&Environment,<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>
            >         <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            >         <a moz-do-not-send="true"
              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 moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
            <br>
            --<br>
             Paolo Giannozzi, Dept.
            Chemistry&Physics&Environment,<br>
             Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
             Phone <a moz-do-not-send="true"
              href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>,
            fax <a moz-do-not-send="true" href="tel:%2B39-0432-558222"
              value="+390432558222">+39-0432-558222</a><br>
            <br>
            <br>
            <br>
            ------------------------------<br>
            <br>
            Message: 8<br>
            Date: Wed, 15 Apr 2015 21:59:16 +0530<br>
            From: adwait mevada <<a moz-do-not-send="true"
              href="mailto:adwait.mevada@gmail.com">adwait.mevada@gmail.com</a>><br>
            Subject: [Pw_forum] extending a previous run<br>
            To: <a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
            Message-ID:<br>
                    <CAK=tE4M=<a moz-do-not-send="true"
href="mailto:ySvA50zs_fyycaBVKwr3wUJuSERYrexHV75izG%2BhRg@mail.gmail.com">ySvA50zs_fyycaBVKwr3wUJuSERYrexHV75izG+hRg@mail.gmail.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            Dear All QE-users,<br>
            I have simulated a 10ps run of mg7zn3 system using pw.x<br>
            I would like to continue the run from the previous run for<br>
            another 5ps but I always get error stating the<br>
              directory not found<br>
            also<br>
             RECOVER from restart file failed: file not found<br>
            <br>
            searching the forum i understood that i can restart only if<br>
            the run stops cleanly<br>
              for that the options are using prefix.EXIT file<br>
              or<br>
              using max_iterations<br>
            <br>
            if i create a prefix.EXIT file the run stops immediately,<br>
            so i do not understand how that can be useful to me<br>
            <br>
            for max_iterations, it will work till the given iterations<br>
            have been computed, but none for extending the previous<br>
            run.<br>
            <br>
            based on the following link,<br>
              i tried startingpot='file' and startingwfc='file' with<br>
            restart_mode='restart'<br>
            but still i got<br>
             RECOVER from restart file failed: file not found<br>
            and later<br>
              Error in routine rdiaghg (139):<br>
                 S matrix not positive definite<br>
            <br>
            <a moz-do-not-send="true"
              href="http://qe-forge.org/pipermail/pw_forum/2009-April/087092.html"
              target="_blank">http://qe-forge.org/pipermail/pw_forum/2009-April/087092.html</a><br>
            <br>
            where am i going wrong?<br>
            <br>
            Is it possible to extend a previous run in pw.x?<br>
            <br>
            my input file is as follows:<br>
             &control<br>
                calculation='md'       ! md, specifically
            Born-Oppenheimer MD<br>
                restart_mode='restart',<br>
                dt=20,                 ! timestep, rydberg/atomic unit
            of time<br>
                nstep=10000,           ! no of steps in MD run<br>
                disk_io='high'<br>
                prefix='berendsen-fd-10ps'<br>
             /<br>
             &system<br>
                ibrav= 2, celldm(1)=30, nat=  10, ntyp= 2,<br>
                ecutwfc = 30, nosym=.true.<br>
                occupations='smearing', smearing='fd', degauss=0.02<br>
             /<br>
             &electrons<br>
                electron_maxstep = 200<br>
                conv_thr =  1.0d-8<br>
                mixing_beta = 0.7<br>
                startingpot='file'<br>
                startingwfc='file'<br>
             /<br>
             &ions<br>
                ion_dynamics='verlet'<br>
               pot_extrapolation='second-order'<br>
                wfc_extrapolation='second-order'<br>
                ion_temperature="berendsen"<br>
                tempw=500, nraise=10<br>
             /<br>
            ATOMIC_SPECIES<br>
             Zn  65.38   Zn.pw91-n-van.UPF<br>
             Mg  24.305  Mg.pw91-np-van.UPF<br>
            ATOMIC_POSITIONS alat<br>
            Mg       0.034308680   0.115367507   0.068399314<br>
            Mg       0.358999462  -0.032803152   0.019554243<br>
            Mg      -0.002619457   0.305581653   0.032792757<br>
            Mg       0.660325320   0.461864406   0.024558979<br>
            Mg       0.027927515  -0.020114596   0.624013768<br>
            Mg       0.245619843  -0.022260474   0.825669484<br>
            Mg      -0.006549893   0.947939260   0.179629588<br>
            Zn       0.518669959   0.461130535   0.451741614<br>
            Zn       0.255643233   0.281816920   0.236304480<br>
            Zn       0.707675339   0.701477941   0.737335773<br>
            K_POINTS gamma           ! gamma point only<br>
            <br>
            --<br>
            -Adwait Mevada<br>
            Ph.D. Student,<br>
            Gujarat University,<br>
            Ahmedabad, Gujarat,India.<br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 9<br>
            Date: Wed, 15 Apr 2015 17:05:55 +0000 (UTC)<br>
            From: Jaret Qi <<a moz-do-not-send="true"
              href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>
            Subject: [Pw_forum] restart neb<br>
            To: "<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>"
            <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <<a moz-do-not-send="true"
href="mailto:241168984.3662297.1429117555002.JavaMail.yahoo@mail.yahoo.com">241168984.3662297.1429117555002.JavaMail.yahoo@mail.yahoo.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            Hello,To use restart mode in neb calculations, what should I
            change in the input file and what files should be exist from
            the previous calculation.<br>
            Thank you!<br>
            Jaret<br>
            <br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 10<br>
            Date: Thu, 16 Apr 2015 07:36:12 +0200<br>
            From: Samuel Chang <<a moz-do-not-send="true"
              href="mailto:k.chang@unibas.ch">k.chang@unibas.ch</a>><br>
            Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <<a moz-do-not-send="true"
href="mailto:CADCzD8Dh8jYgExNoLknY0TePgxPPsFTBhtLUUr5qeD5ZwVFyZw@mail.gmail.com">CADCzD8Dh8jYgExNoLknY0TePgxPPsFTBhtLUUr5qeD5ZwVFyZw@mail.gmail.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            Dear Paolo,<br>
            <br>
            Thank you again for the comment! It seems the problem comes
            from 'mt'<br>
            periodic corrections. CASINO wavefunction file is generated
            successfully<br>
            with 'mp' correction, assume_isolated = 'mp'. I am now ready
            for further<br>
            testing.<br>
            <br>
            Best,<br>
            Samuel<br>
            <br>
            On Wed, Apr 15, 2015 at 4:55 PM, Paolo Giannozzi <<a
              moz-do-not-send="true"
              href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
            wrote:<br>
            <br>
            > On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote:<br>
            > > Dear Paolo,<br>
            > ><br>
            > ><br>
            > > Thanks for replying. I used casino2upf.x to
            convert casino tabulated<br>
            > > PPs to UPF format. But I don't think the problem
            comes from<br>
            > > pseudopotentials because the same error message
            can be reproduced with<br>
            > > other PPs/functionals.<br>
            ><br>
            > in fact it isn't related to a specific pseudopotential
            but a specific<br>
            > option, assume_isolated = 'mt'. Likely it is just a
            problem in the<br>
            > recalculation of energy terms, needed only for checking
            purposes, that<br>
            > might not affect the final results. I cannot guarantee
            this, though.<br>
            ><br>
            > Paolo<br>
            ><br>
            > ><br>
            > > Best,<br>
            > > Samuel<br>
            > ><br>
            > > On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi<br>
            > > <<a moz-do-not-send="true"
              href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>>
            wrote:<br>
            > >         On Sun, 2015-04-12 at 17:59 +0200, Samuel
            Chang wrote:<br>
            > ><br>
            > >         >  Error in routine pw2casino (1):<br>
            > >         >  Mismatch in computed energy<br>
            > ><br>
            > >         >  H 1 H.UPF<br>
            > ><br>
            > >         which pseudopotential are you using?<br>
            > ><br>
            > >         P.<br>
            > ><br>
            > >         --<br>
            > >          Paolo Giannozzi, Dept.
            Chemistry&Physics&Environment,<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>
            > >         <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > >         <a moz-do-not-send="true"
              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 moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
            ><br>
            > --<br>
            >  Paolo Giannozzi, Dept.
            Chemistry&Physics&Environment,<br>
            >  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
            >  Phone <a moz-do-not-send="true"
              href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>,
            fax <a moz-do-not-send="true" href="tel:%2B39-0432-558222"
              value="+390432558222">+39-0432-558222</a><br>
            ><br>
            > _______________________________________________<br>
            > Pw_forum mailing list<br>
            > <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
            ><br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 11<br>
            Date: Thu, 16 Apr 2015 09:10:16 +0200<br>
            From: Winfred Mulwa <<a moz-do-not-send="true"
              href="mailto:mulwawinfred@gmail.com">mulwawinfred@gmail.com</a>><br>
            Subject: [Pw_forum] cif to pwi<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <CAOH0W46KWwBkhTb+GuJ3s=<a moz-do-not-send="true"
              href="mailto:pBZJxcRMZu7k89hX9ionFDEw2WWw@mail.gmail.com">pBZJxcRMZu7k89hX9ionFDEw2WWw@mail.gmail.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            Dear all,<br>
            Please somebody help, how do i convert the attached cif file<br>
            to pwi.<br>
            Regards<br>
            Mulwa Winfred.<br>
            D Phil Student, Computational Material Science Group,<br>
            University of the Free State - QwaQwa,<br>
            South Africa.<br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 12<br>
            Date: Thu, 16 Apr 2015 15:50:19 +0800<br>
            From: ?ric Germaneau <<a moz-do-not-send="true"
              href="mailto:germaneau@sjtu.edu.cn">germaneau@sjtu.edu.cn</a>><br>
            Subject: Re: [Pw_forum] cif to pwi<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID: <<a moz-do-not-send="true"
              href="mailto:552F69BB.1050405@sjtu.edu.cn">552F69BB.1050405@sjtu.edu.cn</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            Here are the structures in fractional coordinates using P1
            symmetry.<br>
            That may helps.<br>
            <br>
            On 04/16/2015 03:10 PM, Winfred Mulwa wrote:<br>
            > Dear all,<br>
            > Please somebody help, how do i convert the attached cif
            file<br>
            > to pwi.<br>
            > Regards<br>
            > Mulwa Winfred.<br>
            > D Phil Student, Computational Material Science Group,<br>
            > University of the Free State - QwaQwa,<br>
            > South Africa.<br>
            ><br>
            ><br>
            > _______________________________________________<br>
            > Pw_forum mailing list<br>
            > <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
            <br>
            --<br>
            ?ric Germaneau (???), Specialist<br>
            Center for High Performance Computing<br>
            Shanghai Jiao Tong University<br>
            Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240
            China<br>
            <a moz-do-not-send="true"
              href="mailto:M%3Agermaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a>
            P:<a moz-do-not-send="true" href="tel:%2B86-136-4161-6480"
              value="+8613641616480">+86-136-4161-6480</a> W:<a
              moz-do-not-send="true" href="http://hpc.sjtu.edu.cn"
              target="_blank">http://hpc.sjtu.edu.cn</a><br>
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            TITLE Zn Al2 O4<br>
            CELL<br>
              8.085400   8.085400   8.085400  90.000000  90.000000 
            90.000000<br>
            SYMMETRY NUMBER 1<br>
            SYMMETRY LABEL  P1<br>
            ATOMS<br>
            NAME         X           Y           Z<br>
            Zn           0.125000   0.125000   0.125000<br>
            Zn           0.875000   0.875000   0.875000<br>
            Zn           0.625000   0.125000   0.625000<br>
            Zn           0.375000   0.875000   0.375000<br>
            Zn           0.125000   0.625000   0.625000<br>
            Zn           0.875000   0.375000   0.375000<br>
            Zn           0.625000   0.625000   0.125000<br>
            Zn           0.375000   0.375000   0.875000<br>
            Al           0.500000   0.500000   0.500000<br>
            Al           0.250000   0.750000   0.000000<br>
            Al           0.250000   0.750000   1.000000<br>
            Al           0.750000   0.250000   0.000000<br>
            Al           0.750000   0.250000   1.000000<br>
            Al           0.750000   0.000000   0.250000<br>
            Al           0.750000   1.000000   0.250000<br>
            Al           0.250000  -0.000000   0.750000<br>
            Al           0.250000   1.000000   0.750000<br>
            Al           0.000000   0.250000   0.750000<br>
            Al           1.000000   0.250000   0.750000<br>
            Al           0.000000   0.750000   0.250000<br>
            Al           1.000000   0.750000   0.250000<br>
            Al           0.500000   0.000000   0.000000<br>
            Al           0.500000   0.000000   1.000000<br>
            Al           0.500000   1.000000   0.000000<br>
            Al           0.500000   1.000000   1.000000<br>
            Al           0.250000   0.250000   0.500000<br>
            Al           0.750000   0.750000   0.500000<br>
            Al           0.750000   0.500000   0.750000<br>
            Al           0.250000   0.500000   0.250000<br>
            Al           0.000000   0.500000   0.000000<br>
            Al          -0.000000   0.500000   1.000000<br>
            Al           1.000000   0.500000   0.000000<br>
            Al           1.000000   0.500000   1.000000<br>
            Al           0.500000   0.250000   0.250000<br>
            Al           0.500000   0.750000   0.750000<br>
            Al           0.000000   0.000000   0.500000<br>
            Al          -0.000000   1.000000   0.500000<br>
            Al           1.000000   0.000000   0.500000<br>
            Al           1.000000   1.000000   0.500000<br>
            O            0.264400   0.264400   0.264400<br>
            O            0.735600   0.735600   0.735600<br>
            O            0.485600   0.985600   0.764400<br>
            O            0.514400   0.014400   0.235600<br>
            O            0.985600   0.764400   0.485600<br>
            O            0.014400   0.235600   0.514400<br>
            O            0.764400   0.485600   0.985600<br>
            O            0.235600   0.514400   0.014400<br>
            O            0.014400   0.514400   0.235600<br>
            O            0.985600   0.485600   0.764400<br>
            O            0.514400   0.235600   0.014400<br>
            O            0.485600   0.764400   0.985600<br>
            O            0.235600   0.014400   0.514400<br>
            O            0.764400   0.985600   0.485600<br>
            O            0.264400   0.764400   0.764400<br>
            O            0.735600   0.235600   0.235600<br>
            O            0.485600   0.485600   0.264400<br>
            O            0.514400   0.514400   0.735600<br>
            O            0.985600   0.264400   0.985600<br>
            O            0.014400   0.735600   0.014400<br>
            O            0.014400   0.014400   0.735600<br>
            O            0.985600   0.985600   0.264400<br>
            O            0.514400   0.735600   0.514400<br>
            O            0.485600   0.264400   0.485600<br>
            O            0.764400   0.264400   0.764400<br>
            O            0.235600   0.735600   0.235600<br>
            O            0.264400   0.485600   0.485600<br>
            O            0.735600   0.514400   0.514400<br>
            O            0.735600   0.014400   0.014400<br>
            O            0.264400   0.985600   0.985600<br>
            O            0.764400   0.764400   0.264400<br>
            O            0.235600   0.235600   0.735600<br>
            EOF<br>
            <br>
            ------------------------------<br>
            <br>
            Message: 13<br>
            Date: Thu, 16 Apr 2015 08:54:19 +0100<br>
            From: "H.Benaissa" <<a moz-do-not-send="true"
              href="mailto:ben_usto@yahoo.fr">ben_usto@yahoo.fr</a>><br>
            Subject: [Pw_forum] QE-GPU<br>
            To: <a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
            Message-ID:<br>
                    <<a moz-do-not-send="true"
href="mailto:1429170859.86863.YahooMailBasic@web172804.mail.ir2.yahoo.com">1429170859.86863.YahooMailBasic@web172804.mail.ir2.yahoo.com</a>><br>
            Content-Type: text/plain; charset=utf-8<br>
            <br>
            Hi,<br>
            can we use a graphic card of 5.2 compute capability to run
            QE-GPU calculation<br>
            <br>
            thank you in advance<br>
            <br>
            <br>
            <br>
            <br>
            <br>
            ------------------------------<br>
            <br>
            Message: 14<br>
            Date: Thu, 16 Apr 2015 10:47:51 +0200<br>
            From: Carsten Fortmann <<a moz-do-not-send="true"
              href="mailto:carsten.fortmann@quantumwise.com">carsten.fortmann@quantumwise.com</a>><br>
            Subject: Re: [Pw_forum] pp generation<br>
            To: <a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
            Message-ID: <<a moz-do-not-send="true"
              href="mailto:552F7737.1060609@quantumwise.com">552F7737.1060609@quantumwise.com</a>><br>
            Content-Type: text/plain; charset=windows-1252<br>
            <br>
            hi timothy,<br>
            please provide your input file and any output/error messages
            you obtain<br>
            from running ld1.x on it.<br>
            <br>
            carsten<br>
            <br>
            On 04/14/2015 02:35 PM, TIMOTHY UTO wrote:<br>
            > please i need help on the generation of pseudo files. i
            went through the book 'NOTES ON PSEUDOPOTENTIAL GENERATION'
            by Paolo Giannozzi and i try to run the example on Ti but i
            was having error message despite modifying the input file
            base on the LD1.X_INPUT FILE. i was still having the same
            message. i ran an Al example in which i obtain some
            readings. how can i test if what is generated is right also.
            thanks<br>
            ><br>
            > UTO timothy<br>
            > phd candidate UI<br>
            > _______________________________________________<br>
            > Pw_forum mailing list<br>
            > <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
            ><br>
            <br>
            --<br>
            Carsten Fortmann<br>
            Scientific Software Developer<br>
            QuantumWise A/S<br>
            Lers? Parkalle<br>
            2100 Copenhagen<br>
            Denmark<br>
            <br>
            Phone: <a moz-do-not-send="true"
              href="tel:%2B45%20699%2001%20888" value="+4569901888">+45
              699 01 888</a><br>
            Fax:   <a moz-do-not-send="true"
              href="tel:%2B45%20698%2002%20801" value="+4569802801">+45
              698 02 801</a><br>
            skype: carsten.fortmann<br>
            <br>
            <br>
            ------------------------------<br>
            <br>
            Message: 15<br>
            Date: Thu, 16 Apr 2015 11:00:06 +0200<br>
            From: Carlo Nervi <<a moz-do-not-send="true"
              href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a>><br>
            Subject: Re: [Pw_forum] cif to pwi<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID:<br>
                    <CAPWCqg5rBmFqeDtw1NBo6=sq6qt-dDCJzYE=bd+MNEjHp9=<a
              moz-do-not-send="true" href="mailto:OKg@mail.gmail.com">OKg@mail.gmail.com</a>><br>
            Content-Type: text/plain; charset="utf-8"<br>
            <br>
            By using the cif2qe.sh utilty you can converto cif to in
            file format.<br>
            However, your cif file contains a line "_atom_site_label"
            that should be<br>
            changed to "_atom_site_type_symbol", otherwise you cif2qe.sh
            cannot<br>
            recognize the atomic symbols (labels can be anything).<br>
            Hope this helps,<br>
            <br>
            Carlo<br>
            <br>
            Below you find my output:<br>
            <br>
            ! Generated by using cif2qe Version 1.2 - Date: Thu Apr 16
            10:52:32 CEST<br>
            2015<br>
            !   _symmetry_space_group_name_H-M =<br>
            !   _symmetry_Int_Tables_number =<br>
            !   _symmetry_cell_setting =<br>
            ! a=8.0854  b=8.0854  c=8.0854  alpha=90  beta=90  gamma=90<br>
            ! Found by cif2qe: lattice = cubic    Space group =    ibrav
            = 0<br>
            !<br>
            !<br>
            ! Symmetry found:<br>
            !   1                          x,y,z    [x]  [y]  [z]<br>
            !   2                  x,1/2+y,1/2+z    [x]  [1/2+y] 
            [1/2+z]<br>
            !   3                  1/2+x,y,1/2+z    [1/2+x]  [y] 
            [1/2+z]<br>
            !   4                  1/2+x,1/2+y,z    [1/2+x]  [1/2+y] 
            [z]<br>
            !   5              3/4+z,1/2-x,1/4+y    [3/4+z]  [1/2-x] 
            [1/4+y]<br>
            !   6                 3/4+z,-x,3/4+y    [3/4+z]  [-x] 
            [3/4+y]<br>
            !   7              1/4+z,1/2-x,3/4+y    [1/4+z]  [1/2-x] 
            [3/4+y]<br>
            !   8                 1/4+z,-x,1/4+y    [1/4+z]  [-x] 
            [1/4+y]<br>
            !   9              3/4-y,1/2+z,1/4-x    [3/4-y]  [1/2+z] 
            [1/4-x]<br>
            !  10                 3/4-y,+z,3/4-x    [3/4-y]  [+z] 
            [3/4-x]<br>
            !  11              1/4-y,1/2+z,3/4-x    [1/4-y]  [1/2+z] 
            [3/4-x]<br>
            !  12                 1/4-y,+z,1/4-x    [1/4-y]  [+z] 
            [1/4-x]<br>
            !  13              3/4+x,1/2-y,1/4+z    [3/4+x]  [1/2-y] 
            [1/4+z]<br>
            !  14                 3/4+x,-y,3/4+z    [3/4+x]  [-y] 
            [3/4+z]<br>
            !  15              1/4+x,1/2-y,3/4+z    [1/4+x]  [1/2-y] 
            [3/4+z]<br>
            !  16                 1/4+x,-y,1/4+z    [1/4+x]  [-y] 
            [1/4+z]<br>
            !  17              3/4-z,1/2+x,1/4-y    [3/4-z]  [1/2+x] 
            [1/4-y]<br>
            !  18                 3/4-z,+x,3/4-y    [3/4-z]  [+x] 
            [3/4-y]<br>
            !  19              1/4-z,1/2+x,3/4-y    [1/4-z]  [1/2+x] 
            [3/4-y]<br>
            !  20                 1/4-z,+x,1/4-y    [1/4-z]  [+x] 
            [1/4-y]<br>
            !  21              3/4+y,1/2-z,1/4+x    [3/4+y]  [1/2-z] 
            [1/4+x]<br>
            !  22                 3/4+y,-z,3/4+x    [3/4+y]  [-z] 
            [3/4+x]<br>
            !  23              1/4+y,1/2-z,3/4+x    [1/4+y]  [1/2-z] 
            [3/4+x]<br>
            !  24                 1/4+y,-z,1/4+x    [1/4+y]  [-z] 
            [1/4+x]<br>
            !  25              3/4-x,1/2+y,1/4-z    [3/4-x]  [1/2+y] 
            [1/4-z]<br>
            !  26                 3/4-x,+y,3/4-z    [3/4-x]  [+y] 
            [3/4-z]<br>
            !  27              1/4-x,1/2+y,3/4-z    [1/4-x]  [1/2+y] 
            [3/4-z]<br>
            !  28                 1/4-x,+y,1/4-z    [1/4-x]  [+y] 
            [1/4-z]<br>
            !  29              1/2+x,3/4-z,1/4-y    [1/2+x]  [3/4-z] 
            [1/4-y]<br>
            !  30              1/2+x,1/4-z,3/4-y    [1/2+x]  [1/4-z] 
            [3/4-y]<br>
            !  31                 +x,3/4-z,3/4-y    [+x]  [3/4-z] 
            [3/4-y]<br>
            !  32                 +x,1/4-z,1/4-y    [+x]  [1/4-z] 
            [1/4-y]<br>
            !  33              1/2-z,3/4+y,1/4+x    [1/2-z]  [3/4+y] 
            [1/4+x]<br>
            !  34              1/2-z,1/4+y,3/4+x    [1/2-z]  [1/4+y] 
            [3/4+x]<br>
            !  35                 -z,3/4+y,3/4+x    [-z]  [3/4+y] 
            [3/4+x]<br>
            !  36                 -z,1/4+y,1/4+x    [-z]  [1/4+y] 
            [1/4+x]<br>
            !  37              1/2+y,3/4-x,1/4-z    [1/2+y]  [3/4-x] 
            [1/4-z]<br>
            !  38              1/2+y,1/4-x,3/4-z    [1/2+y]  [1/4-x] 
            [3/4-z]<br>
            !  39                 +y,3/4-x,3/4-z    [+y]  [3/4-x] 
            [3/4-z]<br>
            !  40                 +y,1/4-x,1/4-z    [+y]  [1/4-x] 
            [1/4-z]<br>
            !  41              1/2-x,3/4+z,1/4+y    [1/2-x]  [3/4+z] 
            [1/4+y]<br>
            !  42              1/2-x,1/4+z,3/4+y    [1/2-x]  [1/4+z] 
            [3/4+y]<br>
            !  43                 -x,3/4+z,3/4+y    [-x]  [3/4+z] 
            [3/4+y]<br>
            !  44                 -x,1/4+z,1/4+y    [-x]  [1/4+z] 
            [1/4+y]<br>
            !  45              1/2+z,3/4-y,1/4-x    [1/2+z]  [3/4-y] 
            [1/4-x]<br>
            !  46              1/2+z,1/4-y,3/4-x    [1/2+z]  [1/4-y] 
            [3/4-x]<br>
            !  47                 +z,3/4-y,3/4-x    [+z]  [3/4-y] 
            [3/4-x]<br>
            !  48                 +z,1/4-y,1/4-x    [+z]  [1/4-y] 
            [1/4-x]<br>
            !  49              1/2-y,3/4+x,1/4+z    [1/2-y]  [3/4+x] 
            [1/4+z]<br>
            !  50              1/2-y,1/4+x,3/4+z    [1/2-y]  [1/4+x] 
            [3/4+z]<br>
            !  51                 -y,3/4+x,3/4+z    [-y]  [3/4+x] 
            [3/4+z]<br>
            !  52                 -y,1/4+x,1/4+z    [-y]  [1/4+x] 
            [1/4+z]<br>
            !  53                  x,1/2+z,1/2+y    [x]  [1/2+z] 
            [1/2+y]<br>
            !  54                        x,+z,+y    [x]  [+z]  [+y]<br>
            !  55                 1/2+x,1/2+z,+y    [1/2+x]  [1/2+z] 
            [+y]<br>
            !  56                 1/2+x,+z,1/2+y    [1/2+x]  [+z] 
            [1/2+y]<br>
            !  57                 -z,1/2-y,1/2-x    [-z]  [1/2-y] 
            [1/2-x]<br>
            !  58                       -z,-y,-x    [-z]  [-y]  [-x]<br>
            !  59                 1/2-z,1/2-y,-x    [1/2-z]  [1/2-y] 
            [-x]<br>
            !  60                 1/2-z,-y,1/2-x    [1/2-z]  [-y] 
            [1/2-x]<br>
            !  61                  y,1/2+x,1/2+z    [y]  [1/2+x] 
            [1/2+z]<br>
            !  62                        y,+x,+z    [y]  [+x]  [+z]<br>
            !  63                 1/2+y,1/2+x,+z    [1/2+y]  [1/2+x] 
            [+z]<br>
            !  64                 1/2+y,+x,1/2+z    [1/2+y]  [+x] 
            [1/2+z]<br>
            !  65                 -x,1/2-z,1/2-y    [-x]  [1/2-z] 
            [1/2-y]<br>
            !  66                       -x,-z,-y    [-x]  [-z]  [-y]<br>
            !  67                 1/2-x,1/2-z,-y    [1/2-x]  [1/2-z] 
            [-y]<br>
            !  68                 1/2-x,-z,1/2-y    [1/2-x]  [-z] 
            [1/2-y]<br>
            !  69                  z,1/2+y,1/2+x    [z]  [1/2+y] 
            [1/2+x]<br>
            !  70                        z,+y,+x    [z]  [+y]  [+x]<br>
            !  71                 1/2+z,1/2+y,+x    [1/2+z]  [1/2+y] 
            [+x]<br>
            !  72                 1/2+z,+y,1/2+x    [1/2+z]  [+y] 
            [1/2+x]<br>
            !  73                 -y,1/2-x,1/2-z    [-y]  [1/2-x] 
            [1/2-z]<br>
            !  74                       -y,-x,-z    [-y]  [-x]  [-z]<br>
            !  75                 1/2-y,1/2-x,-z    [1/2-y]  [1/2-x] 
            [-z]<br>
            !  76                 1/2-y,-x,1/2-z    [1/2-y]  [-x] 
            [1/2-z]<br>
            !  77              3/4+z,1/4+x,1/2-y    [3/4+z]  [1/4+x] 
            [1/2-y]<br>
            !  78                 3/4+z,3/4+x,-y    [3/4+z]  [3/4+x] 
            [-y]<br>
            !  79                 1/4+z,1/4+x,-y    [1/4+z]  [1/4+x] 
            [-y]<br>
            !  80              1/4+z,3/4+x,1/2-y    [1/4+z]  [3/4+x] 
            [1/2-y]<br>
            !  81              3/4-y,1/4-z,1/2+x    [3/4-y]  [1/4-z] 
            [1/2+x]<br>
            !  82                 3/4-y,3/4-z,+x    [3/4-y]  [3/4-z] 
            [+x]<br>
            !  83                 1/4-y,1/4-z,+x    [1/4-y]  [1/4-z] 
            [+x]<br>
            !  84              1/4-y,3/4-z,1/2+x    [1/4-y]  [3/4-z] 
            [1/2+x]<br>
            !  85              3/4+x,1/4+y,1/2-z    [3/4+x]  [1/4+y] 
            [1/2-z]<br>
            !  86                 3/4+x,3/4+y,-z    [3/4+x]  [3/4+y] 
            [-z]<br>
            !  87                 1/4+x,1/4+y,-z    [1/4+x]  [1/4+y] 
            [-z]<br>
            !  88              1/4+x,3/4+y,1/2-z    [1/4+x]  [3/4+y] 
            [1/2-z]<br>
            !  89              3/4-z,1/4-x,1/2+y    [3/4-z]  [1/4-x] 
            [1/2+y]<br>
            !  90                 3/4-z,3/4-x,+y    [3/4-z]  [3/4-x] 
            [+y]<br>
            !  91                 1/4-z,1/4-x,+y    [1/4-z]  [1/4-x] 
            [+y]<br>
            !  92              1/4-z,3/4-x,1/2+y    [1/4-z]  [3/4-x] 
            [1/2+y]<br>
            !  93              3/4+y,1/4+z,1/2-x    [3/4+y]  [1/4+z] 
            [1/2-x]<br>
            !  94                 3/4+y,3/4+z,-x    [3/4+y]  [3/4+z] 
            [-x]<br>
            !  95                 1/4+y,1/4+z,-x    [1/4+y]  [1/4+z] 
            [-x]<br>
            !  96              1/4+y,3/4+z,1/2-x    [1/4+y]  [3/4+z] 
            [1/2-x]<br>
            !  97              3/4-x,1/4-y,1/2+z    [3/4-x]  [1/4-y] 
            [1/2+z]<br>
            !  98                 3/4-x,3/4-y,+z    [3/4-x]  [3/4-y] 
            [+z]<br>
            !  99                 1/4-x,1/4-y,+z    [1/4-x]  [1/4-y] 
            [+z]<br>
            ! 100              1/4-x,3/4-y,1/2+z    [1/4-x]  [3/4-y] 
            [1/2+z]<br>
            ! 101                 -z,3/4+x,3/4+y    [-z]  [3/4+x] 
            [3/4+y]<br>
            ! 102                 -z,1/4+x,1/4+y    [-z]  [1/4+x] 
            [1/4+y]<br>
            ! 103              1/2-z,3/4+x,1/4+y    [1/2-z]  [3/4+x] 
            [1/4+y]<br>
            ! 104              1/2-z,1/4+x,3/4+y    [1/2-z]  [1/4+x] 
            [3/4+y]<br>
            ! 105                  y,3/4-z,3/4-x    [y]  [3/4-z] 
            [3/4-x]<br>
            ! 106                  y,1/4-z,1/4-x    [y]  [1/4-z] 
            [1/4-x]<br>
            ! 107              1/2+y,3/4-z,1/4-x    [1/2+y]  [3/4-z] 
            [1/4-x]<br>
            ! 108              1/2+y,1/4-z,3/4-x    [1/2+y]  [1/4-z] 
            [3/4-x]<br>
            ! 109                 -x,3/4+y,3/4+z    [-x]  [3/4+y] 
            [3/4+z]<br>
            ! 110                 -x,1/4+y,1/4+z    [-x]  [1/4+y] 
            [1/4+z]<br>
            ! 111              1/2-x,3/4+y,1/4+z    [1/2-x]  [3/4+y] 
            [1/4+z]<br>
            ! 112              1/2-x,1/4+y,3/4+z    [1/2-x]  [1/4+y] 
            [3/4+z]<br>
            ! 113                  z,3/4-x,3/4-y    [z]  [3/4-x] 
            [3/4-y]<br>
            ! 114                  z,1/4-x,1/4-y    [z]  [1/4-x] 
            [1/4-y]<br>
            ! 115              1/2+z,3/4-x,1/4-y    [1/2+z]  [3/4-x] 
            [1/4-y]<br>
            ! 116              1/2+z,1/4-x,3/4-y    [1/2+z]  [1/4-x] 
            [3/4-y]<br>
            ! 117                 -y,3/4+z,3/4+x    [-y]  [3/4+z] 
            [3/4+x]<br>
            ! 118                 -y,1/4+z,1/4+x    [-y]  [1/4+z] 
            [1/4+x]<br>
            ! 119              1/2-y,3/4+z,1/4+x    [1/2-y]  [3/4+z] 
            [1/4+x]<br>
            ! 120              1/2-y,1/4+z,3/4+x    [1/2-y]  [1/4+z] 
            [3/4+x]<br>
            ! 121                  x,3/4-y,3/4-z    [x]  [3/4-y] 
            [3/4-z]<br>
            ! 122                  x,1/4-y,1/4-z    [x]  [1/4-y] 
            [1/4-z]<br>
            ! 123              1/2+x,3/4-y,1/4-z    [1/2+x]  [3/4-y] 
            [1/4-z]<br>
            ! 124              1/2+x,1/4-y,3/4-z    [1/2+x]  [1/4-y] 
            [3/4-z]<br>
            ! 125              1/4-x,1/2+z,3/4-y    [1/4-x]  [1/2+z] 
            [3/4-y]<br>
            ! 126                 1/4-x,+z,1/4-y    [1/4-x]  [+z] 
            [1/4-y]<br>
            ! 127              3/4-x,1/2+z,1/4-y    [3/4-x]  [1/2+z] 
            [1/4-y]<br>
            ! 128                 3/4-x,+z,3/4-y    [3/4-x]  [+z] 
            [3/4-y]<br>
            ! 129              1/4+z,1/2-y,3/4+x    [1/4+z]  [1/2-y] 
            [3/4+x]<br>
            ! 130                 1/4+z,-y,1/4+x    [1/4+z]  [-y] 
            [1/4+x]<br>
            ! 131              3/4+z,1/2-y,1/4+x    [3/4+z]  [1/2-y] 
            [1/4+x]<br>
            ! 132                 3/4+z,-y,3/4+x    [3/4+z]  [-y] 
            [3/4+x]<br>
            ! 133              1/4-y,1/2+x,3/4-z    [1/4-y]  [1/2+x] 
            [3/4-z]<br>
            ! 134                 1/4-y,+x,1/4-z    [1/4-y]  [+x] 
            [1/4-z]<br>
            ! 135              3/4-y,1/2+x,1/4-z    [3/4-y]  [1/2+x] 
            [1/4-z]<br>
            ! 136                 3/4-y,+x,3/4-z    [3/4-y]  [+x] 
            [3/4-z]<br>
            ! 137              1/4+x,1/2-z,3/4+y    [1/4+x]  [1/2-z] 
            [3/4+y]<br>
            ! 138                 1/4+x,-z,1/4+y    [1/4+x]  [-z] 
            [1/4+y]<br>
            ! 139              3/4+x,1/2-z,1/4+y    [3/4+x]  [1/2-z] 
            [1/4+y]<br>
            ! 140                 3/4+x,-z,3/4+y    [3/4+x]  [-z] 
            [3/4+y]<br>
            ! 141              1/4-z,1/2+y,3/4-x    [1/4-z]  [1/2+y] 
            [3/4-x]<br>
            ! 142                 1/4-z,+y,1/4-x    [1/4-z]  [+y] 
            [1/4-x]<br>
            ! 143              3/4-z,1/2+y,1/4-x    [3/4-z]  [1/2+y] 
            [1/4-x]<br>
            ! 144                 3/4-z,+y,3/4-x    [3/4-z]  [+y] 
            [3/4-x]<br>
            ! 145              1/4+y,1/2-x,3/4+z    [1/4+y]  [1/2-x] 
            [3/4+z]<br>
            ! 146                 1/4+y,-x,1/4+z    [1/4+y]  [-x] 
            [1/4+z]<br>
            ! 147              3/4+y,1/2-x,1/4+z    [3/4+y]  [1/2-x] 
            [1/4+z]<br>
            ! 148                 3/4+y,-x,3/4+z    [3/4+y]  [-x] 
            [3/4+z]<br>
            ! 149                  3/4-x,3/4-z,y    [3/4-x]  [3/4-z] 
            [y]<br>
            ! 150              3/4-x,1/4-z,1/2+y    [3/4-x]  [1/4-z] 
            [1/2+y]<br>
            ! 151              1/4-x,3/4-z,1/2+y    [1/4-x]  [3/4-z] 
            [1/2+y]<br>
            ! 152                  1/4-x,1/4-z,y    [1/4-x]  [1/4-z] 
            [y]<br>
            ! 153                 3/4+z,3/4+y,-x    [3/4+z]  [3/4+y] 
            [-x]<br>
            ! 154              3/4+z,1/4+y,1/2-x    [3/4+z]  [1/4+y] 
            [1/2-x]<br>
            ! 155              1/4+z,3/4+y,1/2-x    [1/4+z]  [3/4+y] 
            [1/2-x]<br>
            ! 156                 1/4+z,1/4+y,-x    [1/4+z]  [1/4+y] 
            [-x]<br>
            ! 157                  3/4-y,3/4-x,z    [3/4-y]  [3/4-x] 
            [z]<br>
            ! 158              3/4-y,1/4-x,1/2+z    [3/4-y]  [1/4-x] 
            [1/2+z]<br>
            ! 159              1/4-y,3/4-x,1/2+z    [1/4-y]  [3/4-x] 
            [1/2+z]<br>
            ! 160                  1/4-y,1/4-x,z    [1/4-y]  [1/4-x] 
            [z]<br>
            ! 161                 3/4+x,3/4+z,-y    [3/4+x]  [3/4+z] 
            [-y]<br>
            ! 162              3/4+x,1/4+z,1/2-y    [3/4+x]  [1/4+z] 
            [1/2-y]<br>
            ! 163              1/4+x,3/4+z,1/2-y    [1/4+x]  [3/4+z] 
            [1/2-y]<br>
            ! 164                 1/4+x,1/4+z,-y    [1/4+x]  [1/4+z] 
            [-y]<br>
            ! 165                  3/4-z,3/4-y,x    [3/4-z]  [3/4-y] 
            [x]<br>
            ! 166              3/4-z,1/4-y,1/2+x    [3/4-z]  [1/4-y] 
            [1/2+x]<br>
            ! 167              1/4-z,3/4-y,1/2+x    [1/4-z]  [3/4-y] 
            [1/2+x]<br>
            ! 168                  1/4-z,1/4-y,x    [1/4-z]  [1/4-y] 
            [x]<br>
            ! 169                 3/4+y,3/4+x,-z    [3/4+y]  [3/4+x] 
            [-z]<br>
            ! 170              3/4+y,1/4+x,1/2-z    [3/4+y]  [1/4+x] 
            [1/2-z]<br>
            ! 171              1/4+y,3/4+x,1/2-z    [1/4+y]  [3/4+x] 
            [1/2-z]<br>
            ! 172                 1/4+y,1/4+x,-z    [1/4+y]  [1/4+x] 
            [-z]<br>
            ! 173                       -z,-x,-y    [-z]  [-x]  [-y]<br>
            ! 174                 -z,1/2-x,1/2-y    [-z]  [1/2-x] 
            [1/2-y]<br>
            ! 175                 1/2-z,-x,1/2-y    [1/2-z]  [-x] 
            [1/2-y]<br>
            ! 176                 1/2-z,1/2-x,-y    [1/2-z]  [1/2-x] 
            [-y]<br>
            ! 177                          y,z,x    [y]  [z]  [x]<br>
            ! 178                  y,1/2+z,1/2+x    [y]  [1/2+z] 
            [1/2+x]<br>
            ! 179                  1/2+y,z,1/2+x    [1/2+y]  [z] 
            [1/2+x]<br>
            ! 180                  1/2+y,1/2+z,x    [1/2+y]  [1/2+z] 
            [x]<br>
            ! 181                       -x,-y,-z    [-x]  [-y]  [-z]<br>
            ! 182                 -x,1/2-y,1/2-z    [-x]  [1/2-y] 
            [1/2-z]<br>
            ! 183                 1/2-x,-y,1/2-z    [1/2-x]  [-y] 
            [1/2-z]<br>
            ! 184                 1/2-x,1/2-y,-z    [1/2-x]  [1/2-y] 
            [-z]<br>
            ! 185                          z,x,y    [z]  [x]  [y]<br>
            ! 186                  z,1/2+x,1/2+y    [z]  [1/2+x] 
            [1/2+y]<br>
            ! 187                  1/2+z,x,1/2+y    [1/2+z]  [x] 
            [1/2+y]<br>
            ! 188                  1/2+z,1/2+x,y    [1/2+z]  [1/2+x] 
            [y]<br>
            ! 189                       -y,-z,-x    [-y]  [-z]  [-x]<br>
            ! 190                 -y,1/2-z,1/2-x    [-y]  [1/2-z] 
            [1/2-x]<br>
            ! 191                 1/2-y,-z,1/2-x    [1/2-y]  [-z] 
            [1/2-x]<br>
            ! 192                 1/2-y,1/2-z,-x    [1/2-y]  [1/2-z] 
            [-x]<br>
            &CONTROL<br>
                                   title = 'win3'<br>
                             calculation = 'relax'<br>
                            restart_mode = 'from_scratch'<br>
                                  outdir = './1'<br>
                              pseudo_dir = '../PP/atompaw'<br>
                                  prefix = 'win3'<br>
                                 disk_io = 'none'<br>
                               verbosity = 'default'<br>
                           etot_conv_thr = 0.0001<br>
                           forc_conv_thr = 0.001<br>
                                   nstep = 400<br>
                                 tstress = .true.<br>
                                 tprnfor = .true.<br>
             /<br>
             &SYSTEM<br>
                                   ibrav = 0<br>
                                     nat = 56<br>
                                    ntyp = 3<br>
                                 ecutwfc = 60<br>
                                 ecutrho = 480<br>
             /<br>
             &ELECTRONS<br>
                        electron_maxstep = 200<br>
                                conv_thr = 1.0D-7<br>
                          diago_thr_init = 1e-4<br>
                             startingpot = 'atomic'<br>
                             startingwfc = 'atomic'<br>
                             mixing_mode = 'plain'<br>
                             mixing_beta = 0.5<br>
                             mixing_ndim = 8<br>
                         diagonalization = 'david'<br>
             /<br>
            &IONS<br>
                            ion_dynamics = 'bfgs'<br>
             /<br>
            <br>
            ATOMIC_SPECIES<br>
               Zn   65.3900000000  Zn.pw86pbe-n-kjpaw_psl.1.0.0.UPF<br>
               Al   26.9815000000  Al.pw86pbe-n-kjpaw_psl.1.0.0.UPF<br>
                O   15.9994000000  O.pw86pbe-n-kjpaw_psl.1.0.0.UPF<br>
            <br>
            ATOMIC_POSITIONS crystal<br>
            Zn      0.12500000000000      0.12500000000000     
            0.12500000000000<br>
            Zn      0.12500000000000      0.62500000000000     
            0.62500000000000<br>
            Zn      0.62500000000000      0.12500000000000     
            0.62500000000000<br>
            Zn      0.62500000000000      0.62500000000000     
            0.12500000000000<br>
            Zn      0.87500000000000      0.37500000000000     
            0.37500000000000<br>
            Zn      0.87500000000000      0.87500000000000     
            0.87500000000000<br>
            Zn      0.37500000000000      0.37500000000000     
            0.87500000000000<br>
            Zn      0.37500000000000      0.87500000000000     
            0.37500000000000<br>
            Al      0.50000000000000      0.50000000000000     
            0.50000000000000<br>
            Al      0.50000000000000      0.00000000000000     
            0.00000000000000<br>
            Al      0.00000000000000      0.50000000000000     
            0.00000000000000<br>
            Al      0.00000000000000      0.00000000000000     
            0.50000000000000<br>
            Al      0.25000000000000      0.00000000000000     
            0.75000000000000<br>
            Al      0.25000000000000      0.50000000000000     
            0.25000000000000<br>
            Al      0.75000000000000      0.00000000000000     
            0.25000000000000<br>
            Al      0.75000000000000      0.50000000000000     
            0.75000000000000<br>
            Al      0.00000000000000      0.25000000000000     
            0.75000000000000<br>
            Al      0.00000000000000      0.75000000000000     
            0.25000000000000<br>
            Al      0.50000000000000      0.25000000000000     
            0.25000000000000<br>
            Al      0.50000000000000      0.75000000000000     
            0.75000000000000<br>
            Al      0.25000000000000      0.75000000000000     
            0.00000000000000<br>
            Al      0.25000000000000      0.25000000000000     
            0.50000000000000<br>
            Al      0.75000000000000      0.75000000000000     
            0.50000000000000<br>
            Al      0.75000000000000      0.25000000000000     
            0.00000000000000<br>
             O      0.26440000000000      0.26440000000000     
            0.26440000000000<br>
             O      0.26440000000000      0.76440000000000     
            0.76440000000000<br>
             O      0.76440000000000      0.26440000000000     
            0.76440000000000<br>
             O      0.76440000000000      0.76440000000000     
            0.26440000000000<br>
             O      0.01440000000000      0.23560000000000     
            0.51440000000000<br>
             O      0.01440000000000      0.73560000000000     
            0.01440000000000<br>
             O      0.51440000000000      0.23560000000000     
            0.01440000000000<br>
             O      0.51440000000000      0.73560000000000     
            0.51440000000000<br>
             O      0.48560000000000      0.76440000000000     
            0.98560000000000<br>
             O      0.48560000000000      0.26440000000000     
            0.48560000000000<br>
             O      0.98560000000000      0.76440000000000     
            0.48560000000000<br>
             O      0.98560000000000      0.26440000000000     
            0.98560000000000<br>
             O      0.76440000000000      0.48560000000000     
            0.98560000000000<br>
             O      0.76440000000000      0.98560000000000     
            0.48560000000000<br>
             O      0.26440000000000      0.48560000000000     
            0.48560000000000<br>
             O      0.26440000000000      0.98560000000000     
            0.98560000000000<br>
             O      0.23560000000000      0.01440000000000     
            0.51440000000000<br>
             O      0.23560000000000      0.51440000000000     
            0.01440000000000<br>
             O      0.73560000000000      0.01440000000000     
            0.01440000000000<br>
             O      0.73560000000000      0.51440000000000     
            0.51440000000000<br>
             O      0.73560000000000      0.23560000000000     
            0.23560000000000<br>
             O      0.73560000000000      0.73560000000000     
            0.73560000000000<br>
             O      0.23560000000000      0.23560000000000     
            0.73560000000000<br>
             O      0.23560000000000      0.73560000000000     
            0.23560000000000<br>
             O      0.01440000000000      0.51440000000000     
            0.23560000000000<br>
             O      0.01440000000000      0.01440000000000     
            0.73560000000000<br>
             O      0.51440000000000      0.51440000000000     
            0.73560000000000<br>
             O      0.51440000000000      0.01440000000000     
            0.23560000000000<br>
             O      0.48560000000000      0.98560000000000     
            0.76440000000000<br>
             O      0.48560000000000      0.48560000000000     
            0.26440000000000<br>
             O      0.98560000000000      0.98560000000000     
            0.26440000000000<br>
             O      0.98560000000000      0.48560000000000     
            0.76440000000000<br>
            <br>
            K_POINTS automatic<br>
            2  2  2   0 0 0<br>
            <br>
            CELL_PARAMETERS<br>
                15.27919160755835      0.00000000000000     
            0.00000000000000<br>
                 0.00000000000000     15.27919160755835     
            0.00000000000000<br>
                 0.00000000000000      0.00000000000000   
             15.27919160755835<br>
            <br>
            <br>
            <br>
            <br>
            2015-04-16 9:50 GMT+02:00 ?ric Germaneau <<a
              moz-do-not-send="true" href="mailto:germaneau@sjtu.edu.cn">germaneau@sjtu.edu.cn</a>>:<br>
            <br>
            >  Here are the structures in fractional coordinates
            using P1 symmetry.<br>
            > That may helps.<br>
            ><br>
            ><br>
            > On 04/16/2015 03:10 PM, Winfred Mulwa wrote:<br>
            ><br>
            >   Dear all,<br>
            >  Please somebody help, how do i convert the attached
            cif file<br>
            >  to pwi.<br>
            >  Regards<br>
            >    Mulwa Winfred.<br>
            > D Phil Student, Computational Material Science Group,<br>
            > University of the Free State - QwaQwa,<br>
            >  South Africa.<br>
            ><br>
            ><br>
            > _______________________________________________<br>
            > Pw_forum mailing <a class="moz-txt-link-abbreviated" href="mailto:listPw_forum@pwscf.orghttp://">listPw_forum@pwscf.orghttp://</a><a
              moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">pwscf.org/mailman/listinfo/pw_forum</a><br>
            ><br>
            ><br>
            > --<br>
            >  ?ric Germaneau (???), Specialist<br>
            > Center for High Performance Computing<br>
            > Shanghai Jiao Tong University<br>
            > Room 205 Network Center, 800 Dongchuan Road, Shanghai
            200240 China<br>
            > <a moz-do-not-send="true"
              href="mailto:M%3Agermaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a>
            P:+86-136-4161-6480 W:<a moz-do-not-send="true"
              href="http://hpc.sjtu.edu.cn" target="_blank">http://hpc.sjtu.edu.cn</a><br>
            ><br>
            > _______________________________________________<br>
            > Pw_forum mailing list<br>
            > <a moz-do-not-send="true"
              href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
            > <a moz-do-not-send="true"
              href="http://pwscf.org/mailman/listinfo/pw_forum"
              target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
            ><br>
            <br>
            <br>
            <br>
            --<br>
            <br>
            ------------------------------------------------------------<br>
            Prof. Carlo Nervi <a moz-do-not-send="true"
              href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a> 
            Tel:+39 0116707507/8<br>
            Fax: +39 0116707855      -      Dipartimento di Chimica, via<br>
            P. Giuria 7, 10125 Torino, Italy.    <a
              moz-do-not-send="true" href="http://lem.ch.unito.it/"
              target="_blank">http://lem.ch.unito.it/</a><br>
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            <br>
            ------------------------------<br>
            <br>
            Message: 16<br>
            Date: Thu, 16 Apr 2015 10:16:40 +0100<br>
            From: Filippo Spiga <<a moz-do-not-send="true"
              href="mailto:spiga.filippo@gmail.com">spiga.filippo@gmail.com</a>><br>
            Subject: Re: [Pw_forum] QE-GPU<br>
            To: PWSCF Forum <<a moz-do-not-send="true"
              href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
            Message-ID: <<a moz-do-not-send="true"
              href="mailto:67D37FA4-D606-4F1D-BA11-0801C3B527C0@gmail.com">67D37FA4-D606-4F1D-BA11-0801C3B527C0@gmail.com</a>><br>
            Content-Type: text/plain; charset=utf-8<br>
            <br>
            Dear H.Benaissa,<br>
            <br>
            with a manual hack the code will compile and run but Maxwell
            cards have poor double precision support. Assuming that you
            will not hit constrains due to limited about of memory on
            the card, I doubt you will see any acceleration.<br>
            <br>
            My suggestion is to run using a TESLA computing product
            (K20, K40 or K80).<br>
            <br>
            F<br>
            <br>
            On Apr 16, 2015, at 8:54 AM, H.Benaissa <<a
              moz-do-not-send="true" href="mailto:ben_usto@yahoo.fr">ben_usto@yahoo.fr</a>>
            wrote:<br>
            > Hi,<br>
            > can we use a graphic card of 5.2 compute capability to
            run QE-GPU calculation<br>
            ><br>
            > thank you in advance<br>
            <br>
            --<br>
            Mr. Filippo SPIGA, M.Sc.<br>
            <a moz-do-not-send="true" href="http://filippospiga.info"
              target="_blank">http://filippospiga.info</a> ~ skype:
            filippo.spiga<br>
            <br>
            ?Nobody will drive us out of Cantor's paradise.? ~ David
            Hilbert<br>
            <br>
            *****<br>
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            <br>
            <br>
            <br>
            <br>
            ------------------------------<br>
            <br>
            _______________________________________________<br>
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            <br>
            End of Pw_forum Digest, Vol 93, Issue 16<br>
            ****************************************<br>
          </blockquote>
        </div>
        <br>
        <br clear="all">
        <br>
        -- <br>
        <div class="gmail_signature">
          <div dir="ltr">- with regards<br>
            Dr. Hardev Singh<br>
            D.S. Kothari Postdoctoral Research Fellow
            <div>Department of Physics<br>
              <div>Panjab University, Chandigarh<br>
                <div>
                  <div>Mob: 09728915004</div>
                </div>
              </div>
            </div>
          </div>
        </div>
      </div>
      <br>
      <fieldset class="mimeAttachmentHeader"></fieldset>
      <br>
      <pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
    </blockquote>
    <br>
    <pre class="moz-signature" cols="72">-- 
dr inż. Konrad Gruszka
Politechnika Częstochowska
Instytut Fizyki</pre>
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