<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Dear Tone,<br>Thanks for your suggestion. However, it still give me the same error<br>I have bin in PWgui-5.0.2 :<br>vampire@vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$ ls -a<br>.          COPYING    INSTALL    pwgui_reformat      sample.pw.err  VERSION<br>..         COPYRIGHT  lib        pwgui_reformat.tcl  sample.pw.in<br>AUTHORS    doc        modules    pwgui.settings      src<br>bin        examples   NEWS      
 pwgui.tcl           tests<br>BUGS       images     pwgui      README              THANKS<br>ChangeLog  init.tcl   pwgui.bat  README.developer    TODO<br>vampire@vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$ cd bin<br>vampire@vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2/bin$ ls -a<br>.  ..<br>vampire@vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2/bin$ <br><br>Still the error is the same :<br>./pwgui: 74: ./pwgui: /home/vampire/tools/PWgui-5.0.2/bin/itkwish: not found<br>vampire@vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$ <br>I searched for ITK3 and found there are itk3 in my
 system.:<br>/usr/lib/libitk3.3.so.1<br>/usr/share/doc/itk3<br>/usr/share/doc/itk3/INCOMPATIBLE.gz<br>/usr/share/doc/itk3/README.Debian<br>/usr/share/doc/itk3/README.gz<br>/usr/share/doc/itk3/TODO<br>/usr/share/doc/itk3/changelog.Debian.gz<br>/usr/share/doc/itk3/copyright<br>/usr/share/lintian/overrides/itk3<br>/usr/share/tcltk/itk3.3<br>/usr/share/tcltk/itk3.3/Archetype.itk<br>/usr/share/tcltk/itk3.3/Toplevel.itk<br>/usr/share/tcltk/itk3.3/Widget.itk<br>/usr/share/tcltk/itk3.3/itk.tcl<br>/usr/share/tcltk/itk3.3/pkgIndex.tcl<br>/usr/share/tcltk/itk3.3/tclIndex<br>/var/cache/apt/archives/itk3_3.3-3_i386.deb<br>/var/lib/dpkg/info/itk3.list<br>/var/lib/dpkg/info/itk3.md5sums<br>/var/lib/dpkg/info/itk3.postinst<br>/var/lib/dpkg/info/itk3.postrm<br>/var/lib/dpkg/info/itk3.shlibs<br>However, the software search this in PWgui-5.0.2/bin directory which is of course empty from itk3. So what should I do? I am so sorry to trouble all of you with this installation
 problems.<br><div><span><br></span></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> On Tuesday, October 15, 2013 6:04 PM, "pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org> wrote:<br> </font> </div>  <div class="y_msg_container">Send Pw_forum mailing list submissions to<br>    <a ymailto="mailto:pw_forum@pwscf.org" href="mailto: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="mailto: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="mailto: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. Namelist error (Yusuf Zuntu)<br>   2. Re: Namelist error (Julen Larrucea)<br>   3. Re: Namelist error (Giovanni Cantele)<br>   4. Re: Namelist error (Yusuf Zuntu)<br>   5. Re: Namelist error (Yusuf Zuntu)<br>   6. (no subject) (Anik Shrivastava)<br>   7. Error in routine read_namelists (17): reading namelist    system<br>      (Chukwuemeka Okoye)<br>   8. Re: (no subject) (Layla Martin-Samos)<br> 
  9. Re: Error in routine read_namelists (17): reading namelist<br>      system (stefano de gironcoli)<br>  10. Re: Error in routine read_namelists (17): reading namelist<br>      system (Paolo Giannozzi)<br>  11. Re: Error in routine read_namelists (17): reading    namelist<br>      system (Bertrand SITAMTZE)<br>  12. uniaxial strain on monolayer of transition metal di<br>      chalcogenides (Sohail Ahmad)<br>  13. Error in ROUTINE BROYDEN (1) (Elio Physics)<br>  14. Mn psuedopotential (lata pandit)<br>  15. Re: Mn psuedopotential (Emine Kucukbenli)<br>  16. PWgui-5.0.2 error (Jeffrey De Lile)<br>  17. Re: PWgui-5.0.2 error (Tone Kokalj)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Mon, 14 Oct 2013 03:02:31 -0700 (PDT)<br>From: Yusuf Zuntu <<a
 ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>><br>Subject: [Pw_forum] Namelist error<br>To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381744951.90783.YahooMailNeo@web140705.mail.bf1.yahoo.com" href="mailto:1381744951.90783.YahooMailNeo@web140705.mail.bf1.yahoo.com">1381744951.90783.YahooMailNeo@web140705.mail.bf1.yahoo.com</a>><br>Content-Type: text/plain; charset="us-ascii"<br><br>Dear All,<br>Please help me reconcile this persistent error. I am trying to run relax calculation of <br>Armchir BN nanoribbons. This error informations keeps showing.<br><br>Parallel version (MPI), running on     1 processors<br><br>Current dimensions of program PWSCF are:<br>Max number of different atomic
 species (ntypx) = 10<br>Max number of k-points (npk) =  40000<br>Max angular momentum in pseudopotentials (lmaxx) =  3<br>Waiting for input...<br>Reading input from standard input<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Error in routine  read_namelists (5010):<br>reading namelist system<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>stopping ...<br><br>Below are my input parameters<br><br><br>&CONTROL<br>calculation = 'relax' ,<br>title      = 'abnnh44'<br>restart_mode = 'from_scratch' ,<br>prefix = 'abnnh44rlx'<br>outdir = '/home/...' ,<br>pseudo_dir = '/home/..... ,<br>tstress = .true. ,<br>tprnfor = .true. ,<br>/<br>&SYSTEM<br>ibrav = 8,<br>celldm(1) = 36.6767,<br>celldm(2) = 0.64424, <br>celldm(3) = 1.27131,<br>nat = 44,<br>ntyp = 3,<br>ecutwfc = 30 ,<br>ecutrho = 160 , <br>tot_charge = 0.0,<br>ccupations = 'smearing'
 ,<br>degauss = 0.02 ,<br>smearing = 'marzari-vanderbilt' ,<br>/<br>&ELECTRONS<br>conv_thr = 1.D-6 ,<br>mixing_beta = 0.3D0 ,<br>/<br>&IONS<br>ion_dynamics = 'bfgs' ,<br>pot_extrapolation = 'second_order' ,<br>wfc_extrapolation = 'second_order' ,<br>/<br>ATOMIC_SPECIES<br>B 10.811 B.pbe-n-van_ak.UPF<br>N 14.0067 N.pbe-van_ak.UPF<br>H 1.00794 H.pbe-van_ak.UPF<br>ATOMIC_POSITIONS (angstrom)<br>H 5.075 2.0 6.7473<br>H 7.975 2.0 6.7473<br>H 9.425 2.0 6.7473<br>H 12.275 2.0 6.7473<br>B 5.8 2.0 7.53<br>N 7.25 2.0 7.53<br>B 10.15 2.0 7.53<br>N 11.6 2.0 7.53<br>N 5.075 2.0 8.785<br>B 7.975 2.0 8.785<br>N 9.425 2.0 8.785<br>B 12.275 2.0 8.785<br>B 5.8 2.0 10.04<br>N 7.25 2.0 10.04<br>B 10.15 2.0 10.04<br>N 11.6 2.0 10.04<br>N 5.075 2.0 11.295<br>B 7.975 2.0 11.295<br>N 9.425 2.0 11.295<br>B 12.275 2.0 11.295<br>B 5.8 2.0 12.55<br>N 7.25 2.0 12.55<br>B 10.15 2.0 12.55<br>N 11.6 2.0 12.55<br>N 5.075 2.0 13.805<br>B 7.975 2.0 13.805<br>N 9.425 2.0
 13.805<br>B 12.275 2.0 13.805<br>B 5.8 2.0 15.06<br>N 7.25 2.0 15.06<br>B 10.15 2.0 15.06<br>N 11.6 2.0 15.06<br>N 5.075 2.0 16.315<br>B 7.975 2.0 16.315<br>N 9.425 2.0 16.315<br>B 12.275 2.0 16.315<br>B 5.8 2.0 17.57<br>N 7.25 2.0 17.57<br>B 10.15 2.0 17.57<br>N 11.6 2.0 17.57<br>H 5.075 2.0 18.3973<br>H 7.975 2.0 18.3973<br>H 9.425 2.0 18.3973<br>H 12.275 2.0 18.3973 <br>K_POINTS automatic <br>4 1 1  0 0 0 <br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/fd46fdb0/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/fd46fdb0/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 2<br>Date: Mon, 14 Oct 2013 12:38:51 +0200<br>From: Julen Larrucea <<a ymailto="mailto:julenlist@gmail.com" href="mailto:julenlist@gmail.com">julenlist@gmail.com</a>><br>Subject: Re: [Pw_forum]
 Namelist error<br>To: Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>>, PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <CA+yC+<a ymailto="mailto:7zTLXyf04pZE3AiEBwseWco1GuGcBBx175tvwKYNYi-Eg@mail.gmail.com" href="mailto:7zTLXyf04pZE3AiEBwseWco1GuGcBBx175tvwKYNYi-Eg@mail.gmail.com">7zTLXyf04pZE3AiEBwseWco1GuGcBBx175tvwKYNYi-Eg@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Yusuf,<br> apparently, you missed this newline<br><br>    B 12.275 2.0 11.295<br>    B 5.8 2.0 12.55<br>    N                  <========<br> 7.25 2.0 12.55<br>    B 10.15 2.0 12.55<br>    N 11.6 2.0 12.55<br><br>change it to:<br><br>    N 7.25 2.0 12.55<br><br><br>  Best
 regards<br><br><br><br>On Mon, Oct 14, 2013 at 12:02 PM, Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>> wrote:<br><br>> Dear All,<br>> Please help me reconcile this persistent error. I am trying to run relax calculation of<br>> Armchir BN nanoribbons. This error informations keeps showing.<br>><br>>  Parallel version (MPI), running on     1 processors<br>><br>>      Current dimensions of program PWSCF are:<br>>      Max number of different atomic species (ntypx) = 10<br>>      Max number of k-points (npk) =  40000<br>>      Max angular momentum in pseudopotentials (lmaxx) =  3<br>>      Waiting for input...<br>>      Reading input from standard input<br>><br>> 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>>      Error in routine  read_namelists (5010):<br>>       reading namelist system<br>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>>      stopping<br>>  ...<br>><br>> Below are my input parameters<br>><br>><br>> &CONTROL<br>>                  calculation = 'relax' ,<br>>                   title      = 'abnnh44'<br>>                 restart_mode = 'from_scratch' ,<br>>                       prefix = 'abnnh44rlx'<br>>                       outdir = '/home/...'
 ,<br>>                   pseudo_dir = '/home/..... ,<br>>                      tstress = .true. ,<br>>                      tprnfor = .true. ,<br>>  /<br>>  &SYSTEM<br>>                         ibrav = 8,<br>>                       celldm(1) = 36.6767,<br>>                    celldm(2) = 0.64424,<br>>                     celldm(3) = 1.27131,<br>>                        nat = 44,<br>>                         ntyp =
 3,<br>>                      ecutwfc = 30 ,<br>>                      ecutrho = 160 ,<br>>                   tot_charge = 0.0,<br>>                    ccupations = 'smearing' ,<br>>                      degauss = 0.02 ,<br>>                     smearing = 'marzari-vanderbilt'<br>>  ,<br>>  /<br>>  &ELECTRONS<br>>                     conv_thr = 1.D-6 ,<br>>                  mixing_beta = 0.3D0 ,<br>> /<br>>  &IONS<br>>                 ion_dynamics =
 'bfgs' ,<br>>            pot_extrapolation = 'second_order' ,<br>>            wfc_extrapolation = 'second_order' ,<br>>  /<br>> ATOMIC_SPECIES<br>>     B 10.811 B.pbe-n-van_ak.UPF<br>>     N 14.0067 N.pbe-van_ak.UPF<br>>     H 1.00794 H.pbe-van_ak.UPF<br>> ATOMIC_POSITIONS (angstrom)<br>>     H 5.075 2.0 6.7473<br>>     H 7.975 2.0 6.7473<br>>     H 9.425 2.0 6.7473<br>>     H 12.275 2.0 6.7473<br>>     B 5.8 2.0 7.53<br>>     N 7.25 2.0 7.53<br>>     B 10.15 2.0 7.53<br>>     N 11.6 2.0 7.53<br>>     N 5.075 2.0 8.785<br>>     B 7.975 2.0 8.785<br>>     N 9.425 2.0 8.785<br>>     B 12.275 2.0 8.785<br>>     B 5.8 2.0 10.04<br>>     N 7.25 2.0
 10.04<br>>     B 10.15 2.0 10.04<br>>     N 11.6 2.0 10.04<br>>     N 5.075 2.0 11.295<br>>     B 7.975 2.0 11.295<br>>     N 9.425 2.0 11.295<br>>     B 12.275 2.0 11.295<br>>     B 5.8 2.0 12.55<br>>     N<br>>  7.25 2.0 12.55<br>>     B 10.15 2.0 12.55<br>>     N 11.6 2.0 12.55<br>>     N 5.075 2.0 13.805<br>>     B 7.975 2.0 13.805<br>>     N 9.425 2.0 13.805<br>>     B 12.275 2.0 13.805<br>>     B 5.8 2.0 15.06<br>>     N 7.25 2.0 15.06<br>>     B 10.15 2.0 15.06<br>>     N 11.6 2.0 15.06<br>>     N 5.075 2.0 16.315<br>>     B 7.975 2.0 16.315<br>>     N 9.425 2.0 16.315<br>>     B 12.275 2.0 16.315<br>>     B 5.8 2.0 17.57<br>>     N
 7.25 2.0 17.57<br>>     B 10.15 2.0 17.57<br>>     N 11.6 2.0 17.57<br>>     H 5.075 2.0 18.3973<br>>     H 7.975 2.0 18.3973<br>>     H 9.425 2.0 18.3973<br>>     H 12.275 2.0 18.3973<br>> K_POINTS automatic<br>>   4 1 1  0 0 0<br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto: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><br>-- <br>Dr. Julen Larrucea<br>Postdoctoral researcher,BCCMS, HMI Group, University of Bremen<br>Phone: +49 421 218 64582<br>Fax: +49 421 218 64599<br> <a href="http://www.larrucea.eu/" target="_blank">http://www.larrucea.eu</a><br>-------------- next part
 --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/4d67bd0c/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/4d67bd0c/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 3<br>Date: Mon, 14 Oct 2013 12:41:53 +0200<br>From: Giovanni Cantele <<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>><br>Subject: Re: [Pw_forum] Namelist error<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:877DA23D-0073-46DE-AF7B-7613BD370242@spin.cnr.it" href="mailto:877DA23D-0073-46DE-AF7B-7613BD370242@spin.cnr.it">877DA23D-0073-46DE-AF7B-7613BD370242@spin.cnr.it</a>><br>Content-Type: text/plain; charset="us-ascii"<br><br><br>On Oct 14,
 2013, at 12:02 PM, Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>> wrote:<br><br>> Dear All,<br>> Please help me reconcile this persistent error. I am trying to run relax calculation of <br>> Armchir BN nanoribbons. This error informations keeps showing.<br>> <br>>  Parallel version (MPI), running on     1 processors<br>> <br>>      Current dimensions of program PWSCF are:<br>>      Max number of different atomic species (ntypx) = 10<br>>      Max number of k-points (npk) =  40000<br>>      Max angular momentum in pseudopotentials (lmaxx) =  3<br>>      Waiting for input...<br>>      Reading input from standard input<br>> <br>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>>     
 Error in routine  read_namelists (5010):<br>>       reading namelist system<br>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> <br>>      stopping<br>>  ...<br>> <br>> Below are my input parameters<br>> <br>> <br>> &CONTROL<br>>                  calculation = 'relax' ,<br>>                   title      = 'abnnh44'<br>>                 restart_mode = 'from_scratch' ,<br>>                       prefix = 'abnnh44rlx'<br>>                       outdir = '/home/...' ,<br>>                   pseudo_dir = '/home/.....
 ,<br>>                      tstress = .true. ,<br>>                      tprnfor = .true. ,<br>>  /<br>>  &SYSTEM<br>>                         ibrav = 8,<br>>                       celldm(1) = 36.6767,<br>>                    celldm(2) = 0.64424,  <br>>                     celldm(3) = 1.27131,<br>>                        nat = 44,<br>>                         ntyp = 3,<br>>                      ecutwfc = 30
 ,<br>>                      ecutrho = 160 , <br>>                   tot_charge = 0.0,<br>>                    ccupations = 'smearing' ,<br>>                      degauss = 0.02 ,<br>>                     smearing = 'marzari-vanderbilt'<br>>  ,<br>>  /<br>>  &ELECTRONS<br>>                     conv_thr = 1.D-6 ,<br>>                  mixing_beta = 0.3D0 ,<br>> /<br>>  &IONS<br>>                 ion_dynamics = 'bfgs' ,<br>>            pot_extrapolation = 'second_order'
 ,<br>>            wfc_extrapolation = 'second_order' ,<br>>  /<br>> ATOMIC_SPECIES<br>>     B 10.811 B.pbe-n-van_ak.UPF<br>>     N 14.0067 N.pbe-van_ak.UPF<br>>     H 1.00794 H.pbe-van_ak.UPF<br>> ATOMIC_POSITIONS (angstrom)<br>>     H 5.075 2.0 6.7473<br>>     H 7.975 2.0 6.7473<br>>     H 9.425 2.0 6.7473<br>>     H 12.275 2.0 6.7473<br>>     B 5.8 2.0 7.53<br>>     N 7.25 2.0 7.53<br>>     B 10.15 2.0 7.53<br>>     N 11.6 2.0 7.53<br>>     N 5.075 2.0 8.785<br>>     B 7.975 2.0 8.785<br>>     N 9.425 2.0 8.785<br>>     B 12.275 2.0 8.785<br>>     B 5.8 2.0 10.04<br>>     N 7.25 2.0 10.04<br>>     B 10.15 2.0 10.04<br>>     N 11.6 2.0 10.04<br>>    
 N 5.075 2.0 11.295<br>>     B 7.975 2.0 11.295<br>>     N 9.425 2.0 11.295<br>>     B 12.275 2.0 11.295<br>>     B 5.8 2.0 12.55<br>>     N<br>>  7.25 2.0 12.55<br>>     B 10.15 2.0 12.55<br>>     N 11.6 2.0 12.55<br>>     N 5.075 2.0 13.805<br>>     B 7.975 2.0 13.805<br>>     N 9.425 2.0 13.805<br>>     B 12.275 2.0 13.805<br>>     B 5.8 2.0 15.06<br>>     N 7.25 2.0 15.06<br>>     B 10.15 2.0 15.06<br>>     N 11.6 2.0 15.06<br>>     N 5.075 2.0 16.315<br>>     B 7.975 2.0 16.315<br>>     N 9.425 2.0 16.315<br>>     B 12.275 2.0 16.315<br>>     B 5.8 2.0 17.57<br>>     N 7.25 2.0 17.57<br>>     B 10.15 2.0 17.57<br>>     N 11.6 2.0
 17.57<br>>     H 5.075 2.0 18.3973<br>>     H 7.975 2.0 18.3973<br>>     H 9.425 2.0 18.3973<br>>     H 12.275 2.0 18.3973  <br>> K_POINTS automatic <br>>   4 1 1  0 0 0 <br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto: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>Such an error means that there is some misspelling in the variable names of your input files.<br><br>If you correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file,<br>contains a wrong variable ("ccupations" instead of "occupations").<br><br>Giovanni<br><br><br>--<br><br>**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: <a
 ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Scienze Fisiche<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>                     <a href="http://www.nanomat.unina.it/" target="_blank">http://www.nanomat.unina.it</a><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a
 href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/a91f6485/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/a91f6485/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 4<br>Date: Mon, 14 Oct 2013 04:04:09 -0700 (PDT)<br>From: Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>><br>Subject: Re: [Pw_forum] Namelist error<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381748649.26810.YahooMailNeo@web140701.mail.bf1.yahoo.com" href="mailto:1381748649.26810.YahooMailNeo@web140701.mail.bf1.yahoo.com">1381748649.26810.YahooMailNeo@web140701.mail.bf1.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Giovanni<br><br>Thank you very much for wonderful
 observation.<br><br><br><br><br><br>On Monday, October 14, 2013 6:43 PM, Giovanni Cantele <<a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>> wrote:<br> <br><br><br>On Oct 14, 2013, at 12:02 PM, Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>> wrote:<br><br>Dear All,<br>>Please help me reconcile this persistent error. I am trying to run relax calculation of <br>>Armchir BN nanoribbons. This error informations keeps showing.<br>><br>>Parallel version (MPI), running on     1 processors<br>><br>>Current dimensions of program PWSCF are:<br>>Max number of different atomic species (ntypx) = 10<br>>Max number of k-points (npk) =  40000<br>>Max angular momentum in pseudopotentials (lmaxx) =  3<br>>Waiting for input...<br>>Reading input from standard
 input<br>><br>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>>Error in routine  read_namelists (5010):<br>>reading namelist system<br>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>>stopping<br> ...<br>><br>>Below are my input parameters<br>><br>><br>>&CONTROL<br>>calculation = 'relax' ,<br>>title      = 'abnnh44'<br>>restart_mode = 'from_scratch' ,<br>>prefix = 'abnnh44rlx'<br>>outdir = '/home/...' ,<br>>pseudo_dir = '/home/..... ,<br>>tstress = .true. ,<br>>tprnfor = .true. ,<br>>/<br>>&SYSTEM<br>>ibrav = 8,<br>>celldm(1) = 36.6767,<br>>celldm(2) = 0.64424, <br>>celldm(3) = 1.27131,<br>>nat = 44,<br>>ntyp = 3,<br>>ecutwfc = 30 ,<br>>ecutrho = 160 , <br>>tot_charge = 0.0,<br>>ccupations = 'smearing' ,<br>>degauss = 0.02 ,<br>>smearing =
 'marzari-vanderbilt'<br> ,<br>>/<br>>&ELECTRONS<br>>conv_thr = 1.D-6 ,<br>>mixing_beta = 0.3D0 ,<br>>/<br>>&IONS<br>>ion_dynamics = 'bfgs' ,<br>>pot_extrapolation = 'second_order' ,<br>>wfc_extrapolation = 'second_order' ,<br>>/<br>>ATOMIC_SPECIES<br>>B 10.811 B.pbe-n-van_ak.UPF<br>>N 14.0067 N.pbe-van_ak.UPF<br>>H 1.00794 H.pbe-van_ak.UPF<br>>ATOMIC_POSITIONS (angstrom)<br>>H 5.075 2.0 6.7473<br>>H 7.975 2.0 6.7473<br>>H 9.425 2.0 6.7473<br>>H 12.275 2.0 6.7473<br>>B 5.8 2.0 7.53<br>>N 7.25 2.0 7.53<br>>B 10.15 2.0 7.53<br>>N 11.6 2.0 7.53<br>>N 5.075 2.0 8.785<br>>B 7.975 2.0 8.785<br>>N 9.425 2.0 8.785<br>>B 12.275 2.0 8.785<br>>B 5.8 2.0 10.04<br>>N 7.25 2.0 10.04<br>>B 10.15 2.0 10.04<br>>N 11.6 2.0 10.04<br>>N 5.075 2.0 11.295<br>>B 7.975 2.0 11.295<br>>N 9.425 2.0 11.295<br>>B 12.275 2.0 11.295<br>>B 5.8 2.0 12.55<br>>N<br> 7.25
 2.0 12.55<br>>B 10.15 2.0 12.55<br>>N 11.6 2.0 12.55<br>>N 5.075 2.0 13.805<br>>B 7.975 2.0 13.805<br>>N 9.425 2.0 13.805<br>>B 12.275 2.0 13.805<br>>B 5.8 2.0 15.06<br>>N 7.25 2.0 15.06<br>>B 10.15 2.0 15.06<br>>N 11.6 2.0 15.06<br>>N 5.075 2.0 16.315<br>>B 7.975 2.0 16.315<br>>N 9.425 2.0 16.315<br>>B 12.275 2.0 16.315<br>>B 5.8 2.0 17.57<br>>N 7.25 2.0 17.57<br>>B 10.15 2.0 17.57<br>>N 11.6 2.0 17.57<br>>H 5.075 2.0 18.3973<br>>H 7.975 2.0 18.3973<br>>H 9.425 2.0 18.3973<br>>H 12.275 2.0 18.3973 <br>>K_POINTS automatic <br>>4 1 1  0 0 0 <br>><br>><br>>_______________________________________________<br>>Pw_forum mailing list<br>><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto: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>Such an
 error means that there is some misspelling in the variable names of your input files.<br><br>If you correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file,<br>contains a wrong variable ("ccupations" instead of "occupations").<br><br>Giovanni<br><br><br><br>--<br><br><br>**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: <a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Scienze Fisiche<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele"
 target="_blank">http://people.na.infn.it/~cantele</a><br>?? ? ? ? ? ? ? ? ? ? <a href="http://www.nanomat.unina.it/" target="_blank">http://www.nanomat.unina.it</a><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto: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>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/58c5ccf1/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/58c5ccf1/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 5<br>Date: Mon, 14 Oct 2013 04:06:00 -0700 (PDT)<br>From: Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com"
 href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>><br>Subject: Re: [Pw_forum] Namelist error<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381748760.48055.YahooMailNeo@web140706.mail.bf1.yahoo.com" href="mailto:1381748760.48055.YahooMailNeo@web140706.mail.bf1.yahoo.com">1381748760.48055.YahooMailNeo@web140706.mail.bf1.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Larrucea<br><br>Thank you very much for your response.<br><br><br><br><br><br><br>On , Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>> wrote:<br> <br>Dear Giovanni<br><br>Thank you very much for wonderful observation.<br><br><br><br><br>On Monday, October 14, 2013 6:43 PM, Giovanni Cantele <<a ymailto="mailto:giovanni.cantele@spin.cnr.it"
 href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>> wrote:<br> <br><br><br>On Oct 14, 2013, at 12:02 PM, Yusuf Zuntu <<a ymailto="mailto:yzunt@yahoo.com" href="mailto:yzunt@yahoo.com">yzunt@yahoo.com</a>> wrote:<br><br>Dear All,<br>>Please help me reconcile this persistent error. I am trying to run relax calculation of <br>>Armchir BN nanoribbons. This error informations keeps showing.<br>><br>>Parallel version (MPI), running on     1 processors<br>><br>>Current dimensions of program PWSCF are:<br>>Max number of different atomic species (ntypx) = 10<br>>Max number of k-points (npk) =  40000<br>>Max angular momentum in pseudopotentials<br> (lmaxx) =  3<br>>Waiting for input...<br>>Reading input from standard input<br>><br>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>>Error in routine  read_namelists
 (5010):<br>>reading namelist system<br>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>>stopping<br> ...<br>><br>>Below are my input parameters<br>><br>><br>>&CONTROL<br>>calculation = 'relax' ,<br>>title      = 'abnnh44'<br>>restart_mode = 'from_scratch' ,<br>>prefix = 'abnnh44rlx'<br>>outdir = '/home/...' ,<br>>pseudo_dir = '/home/..... ,<br>>tstress = .true. ,<br>>tprnfor = .true. ,<br>>/<br>>&SYSTEM<br>>ibrav = 8,<br>>celldm(1) = 36.6767,<br>>celldm(2) = 0.64424, <br>>celldm(3) = 1.27131,<br>>nat = 44,<br>>ntyp = 3,<br>>ecutwfc = 30 ,<br>>ecutrho = 160 , <br>>tot_charge = 0.0,<br>>ccupations = 'smearing' ,<br>>degauss = 0.02 ,<br>>smearing = 'marzari-vanderbilt'<br> ,<br>>/<br>>&ELECTRONS<br>>conv_thr = 1.D-6 ,<br>>mixing_beta = 0.3D0
 ,<br>>/<br>>&IONS<br>>ion_dynamics = 'bfgs' ,<br>>pot_extrapolation = 'second_order' ,<br>>wfc_extrapolation = 'second_order' ,<br>>/<br>>ATOMIC_SPECIES<br>>B 10.811 B.pbe-n-van_ak.UPF<br>>N 14.0067 N.pbe-van_ak.UPF<br>>H 1.00794 H.pbe-van_ak.UPF<br>>ATOMIC_POSITIONS (angstrom)<br>>H 5.075 2.0 6.7473<br>>H 7.975 2.0 6.7473<br>>H 9.425 2.0 6.7473<br>>H 12.275 2.0 6.7473<br>>B 5.8 2.0 7.53<br>>N 7.25 2.0 7.53<br>>B 10.15 2.0 7.53<br>>N 11.6 2.0 7.53<br>>N 5.075 2.0<br> 8.785<br>>B 7.975 2.0 8.785<br>>N 9.425 2.0 8.785<br>>B 12.275 2.0 8.785<br>>B 5.8 2.0 10.04<br>>N 7.25 2.0 10.04<br>>B 10.15 2.0 10.04<br>>N 11.6 2.0 10.04<br>>N 5.075 2.0 11.295<br>>B 7.975 2.0 11.295<br>>N 9.425 2.0 11.295<br>>B 12.275 2.0 11.295<br>>B 5.8 2.0 12.55<br>>N<br> 7.25 2.0 12.55<br>>B 10.15 2.0 12.55<br>>N 11.6 2.0 12.55<br>>N 5.075 2.0 13.805<br>>B 7.975 2.0
 13.805<br>>N 9.425 2.0 13.805<br>>B 12.275 2.0 13.805<br>>B 5.8 2.0 15.06<br>>N 7.25 2.0 15.06<br>>B 10.15 2.0 15.06<br>>N 11.6 2.0 15.06<br>>N 5.075 2.0 16.315<br>>B 7.975 2.0 16.315<br>>N 9.425 2.0 16.315<br>>B 12.275 2.0 16.315<br>>B 5.8 2.0 17.57<br>>N 7.25 2.0 17.57<br>>B 10.15 2.0 17.57<br>>N 11.6 2.0 17.57<br>>H 5.075 2.0 18.3973<br>>H 7.975 2.0 18.3973<br>>H 9.425 2.0 18.3973<br>>H 12.275 2.0 18.3973 <br>>K_POINTS automatic <br>>4 1 1  0 0 0 <br>><br>><br>>_______________________________________________<br>>Pw_forum mailing list<br>><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto: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>Such an error means that there is some misspelling in the variable names of your input files.<br><br>If you
 correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file,<br>contains a wrong variable ("ccupations" instead of "occupations").<br><br>Giovanni<br><br><br><br>--<br><br><br>**** PLEASE NOTICE THE NEW E-MAIL ADDRESS: <a ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Scienze Fisiche<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>?? ? ? ? ? ? ? ? ? ? <a href="http://www.nanomat.unina.it/"
 target="_blank">http://www.nanomat.unina.it</a><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto: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>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/6b2adb6e/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/6b2adb6e/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 6<br>Date: Mon, 14 Oct 2013 17:57:17 +0530<br>From: Anik Shrivastava <<a ymailto="mailto:anikshrivastava05@gmail.com" href="mailto:anikshrivastava05@gmail.com">anikshrivastava05@gmail.com</a>><br>Subject: [Pw_forum] (no subject)<br>To: <a
 ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br>    <CAH_pNQz-S+<a ymailto="mailto:BQGpGM_6WxkWSOWhwqvZtwSHFzWzqWNTqvXEhQoQ@mail.gmail.com" href="mailto:BQGpGM_6WxkWSOWhwqvZtwSHFzWzqWNTqvXEhQoQ@mail.gmail.com">BQGpGM_6WxkWSOWhwqvZtwSHFzWzqWNTqvXEhQoQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset=ISO-8859-1<br><br>Dear all<br>can any one tell how can i anneal and quench a binary or ternary<br>system e.g. Fe80B20 or Fe71B10Si19, i am asking about bulk metallic<br>glass to get structural change information.<br><br><br>Anik shrivastava<br>Senior Research Fellow<br>Naval Materials Research Lab,DRDO<br>Mumbai-400085<br>India<br><br><br>------------------------------<br><br>Message: 7<br>Date: Mon, 14 Oct 2013 06:08:26 -0700 (PDT)<br>From: Chukwuemeka Okoye <<a ymailto="mailto:okoyecmi@yahoo.com"
 href="mailto:okoyecmi@yahoo.com">okoyecmi@yahoo.com</a>><br>Subject: [Pw_forum] Error in routine read_namelists (17): reading<br>    namelist    system<br>To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381756106.48327.YahooMailNeo@web122305.mail.ne1.yahoo.com" href="mailto:1381756106.48327.YahooMailNeo@web122305.mail.ne1.yahoo.com">1381756106.48327.YahooMailNeo@web122305.mail.ne1.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Users, <br><br>Please find below the input file that generated the above error. <br><br><br>I need your suggestion(s) on the possible problem(s)<br><br>Thanks<br><br>&CONTROL<br>??? calculation='scf'<br>??? restart_mode='from_scratch',<br>???
 !pseudo_dir='directory where pseudopotentials are stored/',<br>??? !outdir='directory where large files are written/'<br>??? tstress = .true.<br>??? tprnfor = .true.<br>??? pseudo_dir='/home/okoye/espresso-5.0.2/pseudo',<br>??? outdir='./tmp'<br>??? prefix='w',<br>?/<br>?&SYSTEM??? <br>??? ibrav=3, <br>??? celldm(1)=5.9806,<br>??? nat=1,<br>??? ntyp=1,<br>??? occupations='smearing',<br>??? degauss=0.02,<br>??? smearing='mp',<br>??? ecutwfc = 8,<br>??? ecutrho = 10*ecutwfc<br>?/<br>?&ELECTRONS<br>??? diagonalization = 'david',<br>??? mixing_mode = 'plain',<br>??? conv_thr =? 1.0d-8,<br>??? mixing_beta = 0.7,<br>?/<br>ATOMIC_SPECIES<br>?W 183.85 W.pbe-nsp-van.UPF<br>ATOMIC_POSITIONS<br>?W 0.00 0.00 0.00<br>K_POINTS automatic<br>?12 12 12 1 1 1<br><br>Okoye<br><br>?<br>=========<br><br><br>Chukwuemeka M I Okoye<br>Department of Physics and Astronomy,<br>University of Nigeria, <br>Nsukka. <br>Enugu State,<br>NIGERIA.<br>Phone:
 +234-7038766990<br>+234-8053310658<br>E-mail: <a ymailto="mailto:okoyecmi@yahoo.com" href="mailto:okoyecmi@yahoo.com">okoyecmi@yahoo.com</a>, <a ymailto="mailto:cmi.okoye@unn.edu.ng" href="mailto:cmi.okoye@unn.edu.ng">cmi.okoye@unn.edu.ng</a><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/4417fead/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/4417fead/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 8<br>Date: Mon, 14 Oct 2013 15:23:17 +0200<br>From: Layla Martin-Samos <<a ymailto="mailto:lmartinsamos@gmail.com" href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>><br>Subject: Re: [Pw_forum] (no subject)<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org"
 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <CAGCSmJR=E9BxNxYo9AiNhjhk1Pae9JpV7a42BUUo9e=<a ymailto="mailto:5nf1-kQ@mail.gmail.com" href="mailto:5nf1-kQ@mail.gmail.com">5nf1-kQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Hi Anik, firts you have to equilibrate a liquid at a temperature high<br>enough (this depends on the fusion temp of your system, take 30% more). For<br>this you can use pwscf, with calculation_kind = "md", and set the time step<br>dt, the number of md steps nsteps, ion_dynamics (I usually use verlet), the<br>thermostat ion_temperature (usually a use rescaling), set the temperature<br>of equilibration tempw (for SiO2 I use 2000K) tolp (which is the tolerance<br>for temperature variation, usually I set 100K for high temperature<br>equilibration) . Then you can use the input variables of namelist IONS to<br>anneal since 300K or 0K. Refer to pwscf input
 parameters (<br><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html </a>) for<br>more details.<br><br>cheers<br><br>Layla<br><br>cheers<br><br>Layla<br><br><br>2013/10/14 Anik Shrivastava <<a ymailto="mailto:anikshrivastava05@gmail.com" href="mailto:anikshrivastava05@gmail.com">anikshrivastava05@gmail.com</a>><br><br>> Dear all<br>> can any one tell how can i anneal and quench a binary or ternary<br>> system e.g. Fe80B20 or Fe71B10Si19, i am asking about bulk metallic<br>> glass to get structural change information.<br>><br>><br>> Anik shrivastava<br>> Senior Research Fellow<br>> Naval Materials Research Lab,DRDO<br>> Mumbai-400085<br>> India<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org"
 href="mailto: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>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/45a3ece5/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/45a3ece5/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 9<br>Date: Mon, 14 Oct 2013 15:37:22 +0200<br>From: stefano de gironcoli <<a ymailto="mailto:degironc@sissa.it" href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>Subject: Re: [Pw_forum] Error in routine read_namelists (17): reading<br>    namelist system<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a
 ymailto="mailto:525BF392.6010803@sissa.it" href="mailto:525BF392.6010803@sissa.it">525BF392.6010803@sissa.it</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>On 10/14/2013 03:08 PM, Chukwuemeka Okoye wrote:<br>><br>>  &SYSTEM<br>>     ecutrho = 10*ecutwfc<br>>  /<br>syntax not allowed.<br>stefano<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/7f60fd47/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/7f60fd47/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 10<br>Date: Mon, 14 Oct 2013 15:45:47 +0200<br>From: Paolo Giannozzi <<a ymailto="mailto:paolo.giannozzi@uniud.it" href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>Subject: Re: [Pw_forum] Error in routine read_namelists (17):
 reading<br>    namelist system<br>To: Chukwuemeka Okoye <<a ymailto="mailto:okoyecmi@yahoo.com" href="mailto:okoyecmi@yahoo.com">okoyecmi@yahoo.com</a>>, PWSCF Forum<br>    <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:1381758347.4871.8.camel@pania.fastwebnet.it" href="mailto:1381758347.4871.8.camel@pania.fastwebnet.it">1381758347.4871.8.camel@pania.fastwebnet.it</a>><br>Content-Type: text/plain; charset="UTF-8"<br><br>On Mon, 2013-10-14 at 06:08 -0700, Chukwuemeka Okoye wrote:<br><br>>     ecutrho = 10*ecutwfc<br><br>this syntax is not allowed in namelists<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:
 11<br>Date: Mon, 14 Oct 2013 15:13:26 +0100 (BST)<br>From: Bertrand SITAMTZE <<a ymailto="mailto:siyouber@yahoo.fr" href="mailto:siyouber@yahoo.fr">siyouber@yahoo.fr</a>><br>Subject: Re: [Pw_forum] Error in routine read_namelists (17): reading<br>    namelist    system<br>To: Chukwuemeka Okoye <<a ymailto="mailto:okoyecmi@yahoo.com" href="mailto:okoyecmi@yahoo.com">okoyecmi@yahoo.com</a>>, PWSCF Forum<br>    <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381760006.22550.YahooMailNeo@web133203.mail.ir2.yahoo.com" href="mailto:1381760006.22550.YahooMailNeo@web133203.mail.ir2.yahoo.com">1381760006.22550.YahooMailNeo@web133203.mail.ir2.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Okoye,<br><br>I think your problem is with 'ecutrho = 10*ecutwfc'<br>If
 you want 10*8, just write 'ecutrho =80'. By the way, check whether you need ecutrho > 4*ecutwfc or not!<br><br>Best,<br><br>******CURRENT ADDRESS<br>B. SITAMTZE YOUMBI<br>IMMM, Universit? du Maine<br>Le Mans, France<br>T?l: +33 6 67 61 52 15<br>****************************************<br><br><br>________________________________<br> De?: Chukwuemeka Okoye <<a ymailto="mailto:okoyecmi@yahoo.com" href="mailto:okoyecmi@yahoo.com">okoyecmi@yahoo.com</a>><br>??: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>> <br>Envoy? le : Lundi 14 octobre 2013 15h08<br>Objet?: [Pw_forum] Error in routine read_namelists (17): reading namelist    system<br> <br><br><br>Dear Users, <br><br>Please find below the input file that generated the above error. <br><br><br>I need your suggestion(s) on the
 possible problem(s)<br><br>Thanks<br><br>&CONTROL<br>??? calculation='scf'<br>??? restart_mode='from_scratch',<br>??? !pseudo_dir='directory where pseudopotentials<br> are stored/',<br>??? !outdir='directory where large files are written/'<br>??? tstress = .true.<br>??? tprnfor = .true.<br>??? pseudo_dir='/home/okoye/espresso-5.0.2/pseudo',<br>??? outdir='./tmp'<br>??? prefix='w',<br>?/<br>?&SYSTEM??? <br>??? ibrav=3, <br>??? celldm(1)=5.9806,<br>??? nat=1,<br>??? ntyp=1,<br>??? occupations='smearing',<br>??? degauss=0.02,<br>??? smearing='mp',<br>??? ecutwfc = 8,<br>??? ecutrho = 10*ecutwfc<br>?/<br>?&ELECTRONS<br>??? diagonalization = 'david',<br>??? mixing_mode = 'plain',<br>??? conv_thr =? 1.0d-8,<br>??? mixing_beta = 0.7,<br>?/<br>ATOMIC_SPECIES<br>?W 183.85<br> W.pbe-nsp-van.UPF<br>ATOMIC_POSITIONS<br>?W 0.00 0.00 0.00<br>K_POINTS automatic<br>?12 12 12 1 1 1<br><br>Okoye<br><br>?<br>=========<br><br><br>Chukwuemeka M I
 Okoye<br>Department of Physics and Astronomy,<br>University of Nigeria, <br>Nsukka. <br>Enugu State,<br>NIGERIA.<br>Phone: +234-7038766990<br>+234-8053310658<br>E-mail: <a ymailto="mailto:okoyecmi@yahoo.com" href="mailto:okoyecmi@yahoo.com">okoyecmi@yahoo.com</a>, <a ymailto="mailto:cmi.okoye@unn.edu.ng" href="mailto:cmi.okoye@unn.edu.ng">cmi.okoye@unn.edu.ng</a><br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto: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>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131014/48d5166c/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131014/48d5166c/attachment-0001.html
 </a><br><br>------------------------------<br><br>Message: 12<br>Date: Tue, 15 Oct 2013 00:26:06 +0800 (SGT)<br>From: Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>><br>Subject: [Pw_forum] uniaxial strain on monolayer of transition metal<br>    di    chalcogenides<br>To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381767966.73132.YahooMailNeo@web190904.mail.sg3.yahoo.com" href="mailto:1381767966.73132.YahooMailNeo@web190904.mail.sg3.yahoo.com">1381767966.73132.YahooMailNeo@web190904.mail.sg3.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear QE users<br>I? am interested in studying different
 aspects of transition metal dichalcogenides. For that a band gap and DOS have been performed on bulk and monoloayers. To optimize the structure i fixed the volume and varied lattice a and c one by one<br><br><br>Now i wish to apply strain in one direction, what will i have to do to optimize the structure<br>I mean if some one could help me the step how to relax the structure<br>what are the possible changes in input parameter as compared to bulk or monolayer<br><br>Thanks<br><br>?Sohail<br>KKU<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131015/14d5a875/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131015/14d5a875/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 13<br>Date: Tue, 15 Oct 2013 07:59:27 +0300<br>From: Elio Physics <<a ymailto="mailto:elio-physics@live.com"
 href="mailto:elio-physics@live.com">elio-physics@live.com</a>><br>Subject: [Pw_forum] Error in ROUTINE BROYDEN (1)<br>To: "<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:SNT149-W32E4D2CC43DAE791022A64EA1B0@phx.gbl" href="mailto:SNT149-W32E4D2CC43DAE791022A64EA1B0@phx.gbl">SNT149-W32E4D2CC43DAE791022A64EA1B0@phx.gbl</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear All,<br>I am trying to do some electron phonon/ phonon calculations using QE ; Everything works pretty well and calculations proceed for a few phonons then the code stops with the following complaint:<br>"stopping ...<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     Error in routine broyden (1):     factorization
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"<br>This is happening to all three systems I am working in (phonon calculations) . Please anyone can help how to surmount this problem.<br>Thanks <br>ElioUniversity of RondonioBrazil<br><br><br><br>                           <br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131015/1c1cebcc/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131015/1c1cebcc/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 14<br>Date: Tue, 15 Oct 2013 14:07:19 +0800 (SGT)<br>From: lata pandit <<a ymailto="mailto:lata_pandit24@yahoo.com" href="mailto:lata_pandit24@yahoo.com">lata_pandit24@yahoo.com</a>><br>Subject: [Pw_forum] Mn
 psuedopotential<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381817239.54121.YahooMailNeo@web193105.mail.sg3.yahoo.com" href="mailto:1381817239.54121.YahooMailNeo@web193105.mail.sg3.yahoo.com">1381817239.54121.YahooMailNeo@web193105.mail.sg3.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear users, <br><br><br>I tried to generate the PAW pseudopotential for Mn. Here i am attaching both input and output file.?I am successfully generated Mn psuedopotential,?but when i used this <br>psuedo to calculate the energy of bulk Mn in FCC structure, I found <br>following error in the output file.<br><br>Error in routine cdiaghg (16): <br>S matrix not positive definite<br><br>I don't understand why did it come. Kindly give any suggestion or comments.<br><br>???? This program is part of the open-source
 Quantum ESPRESSO suite<br>???? for quantum simulation of materials; please cite<br>???????? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>????????? URL <a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>",<br>???? in publications or presentations arising from this work. More details at<br>????<br> <a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br><br>???? Parallel version (MPI), running on??? 12 processors<br>???? R & G space division:? proc/nbgrp/npool/nimage =????? 12<br><br>???? Current dimensions of program PWSCF are:<br>???? Max number of different atomic species (ntypx) = 10<br>???? Max number of k-points (npk) =? 40000<br>???? Max angular momentum in pseudopotentials (lmaxx) =? 3<br>???? Waiting for input...<br>???? Reading input from standard input<br>?????????????? file Mn.pbe-paw_kj.UPF: wavefunction(s)? 4S
 renormalized<br><br>???? Subspace diagonalization in iterative solution of the eigenvalue problem:<br>???? a<br> serial algorithm will be used<br><br><br>???? Parallelization info<br>???? --------------------<br>???? sticks:?? dense? smooth???? PW???? G-vecs:??? dense?? smooth????? PW<br>???? Min????????? 18????? 18????? 6????????????????? 177????? 177????? 34<br>???? Max????????? 19????? 19????? 7????????????????? 179?????<br> 179????? 35<br>???? Sum???????? 223???? 223???? 73???????????????? 2133???? 2133???? 411<br><br><br><br>???? bravais-lattice index???? =??????????? 2<br>???? lattice parameter (alat)? =?????? 6.7997? a.u.<br>???? unit-cell volume????????? =????? 78.5966 (a.u.)^3<br>???? number of atoms/cell????? =??????????? 1<br>???? number of atomic<br> types??? =??????????? 1<br>???? number of electrons?????? =???????? 7.00<br>???? number of Kohn-Sham states=??????????? 8<br>???? kinetic-energy cutoff???? =????? 35.0000? Ry<br>???? charge
 density cutoff???? =???? 140.0000? Ry<br>???? convergence threshold???? =????? 1.0E-08<br>???? mixing beta?????????????? =?????? 0.2000<br>???? number of iterations used<br> =??????????? 8? plain???? mixing<br>???? Exchange-correlation????? =? SLA? PW?? PBX? PBC ( 1 4 3 4 0)<br>???? EXX-fraction????????????? =??????? 0.00<br><br>???? celldm(1)=?? 6.799672? celldm(2)=?? 0.000000? celldm(3)=?? 0.000000<br>???? celldm(4)=?? 0.000000? celldm(5)=?? 0.000000? celldm(6)=?? 0.000000<br><br>? atomic species?? valence??? mass???? pseudopotential<br>??????? Mn???????????? 7.00??? 54.93800???? Mn( 1.00)<br><br>???? 48 Sym. Ops., with inversion, found<br><br><br><br>?? Cartesian axes<br><br>???? site n.???? atom????????????????? positions (alat units)<br>???????? 1?????????? Mn? tau(?? 1) = (?? 0.0000000?? 0.0000000?? 0.0000000? )<br><br>???? number of k points=???? 2? Fermi-Dirac smearing, width (Ry)=? 0.0200<br>?????????????????????? cart. coord. in units
 2pi/alat<br>??????? k(??? 1) = (? -0.2500000?? 0.2500000?? 0.2500000), wk =?? 0.5000000<br>??????? k(??? 2) = (?? 0.2500000? -0.2500000?? 0.7500000), wk =?? 1.5000000<br><br>???? Dense? grid:???? 2133 G-vectors???? FFT dimensions: (? 20,? 20,? 20)<br><br>???? Largest allocated arrays???? est. size (Mb)???? dimensions<br>??????? Kohn-Sham Wavefunctions???????? 0.00 Mb???? (???? 20,??? 8)<br>??????? NL pseudopotentials???????????? 0.00 Mb???? (???? 20,??? 6)<br>??????? Each V/rho on FFT grid????????? 0.01 Mb???? (??? 800)<br>??????? Each G-vector array???????????? 0.00 Mb???? (??? 178)<br>??????? G-vector shells???????????????? 0.00 Mb???? (???? 51)<br>???? Largest temporary arrays???? est. size (Mb)???? dimensions<br>??????? Each subspace H/S matrix??????? 0.00 Mb???? (?? 8,?? 8)<br>??????? Each <psi_i|beta_j> matrix????? 0.00 Mb???? (????? 6,??? 8)<br>??????? Arrays for rho mixing?????????? 0.10 Mb???? (??? 800,?? 8)<br><br>???? Initial potential
 from superposition of free atoms<br><br>???? starting charge??? 6.99950, renormalised to??? 7.00000<br>???? Starting wfc are??? 9 randomized atomic wfcs<br><br>?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>???? Error in routine cdiaghg (16):<br>???? S matrix not positive definite<br>?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>???? stopping ...<br><br><br><br>Thanking You<br>................................................................<br>Premlata Pandit <br><br>Post Doctoral Fellow<br>IISER Bhopal? <br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0001.html </a><br>-------------- next part --------------<br>A non-text attachment was
 scrubbed...<br>Name: mn.pseudo-gen.in<br>Type: application/octet-stream<br>Size: 661 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0002.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0002.obj </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: mn.pseudo-gen.out<br>Type: application/octet-stream<br>Size: 8969 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0003.obj" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0003.obj </a><br><br>------------------------------<br><br>Message: 15<br>Date: Tue, 15 Oct 2013 10:37:33 +0200<br>From: Emine Kucukbenli <<a ymailto="mailto:kucukben@sissa.it" href="mailto:kucukben@sissa.it">kucukben@sissa.it</a>><br>Subject: Re:
 [Pw_forum] Mn psuedopotential<br>To: lata pandit <<a ymailto="mailto:lata_pandit24@yahoo.com" href="mailto:lata_pandit24@yahoo.com">lata_pandit24@yahoo.com</a>>, PWSCF Forum<br>    <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:20131015103733.Horde.ZVtfGh8V4mxSXP7Nky_URUA@webmail.sissa.it" href="mailto:20131015103733.Horde.ZVtfGh8V4mxSXP7Nky_URUA@webmail.sissa.it">20131015103733.Horde.ZVtfGh8V4mxSXP7Nky_URUA@webmail.sissa.it</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed; DelSp=Yes<br><br><br>To start with, you have only one projector per angular momentum  <br>channel in this paw pseudopotential.<br>Is this really what you want?<br><br>4S  1  0  2.00  0.00  2.50  2.60  0.00<br>3D  3  2  5.00  0.00  1.80  2.60 
 0.00<br>4P  2  1  0.00  0.00  2.60  2.60  0.00<br><br>Here are some very good reads on the topic:<br><br>  ?Projector augmented-wave method?, P. E. Bl?chl, Phys. Rev. B. 50,  <br>17953 (1994)<br><br> From ultrasoft pseudopotentials to the projector augmented-wave  <br>method, Kresse & Joubert, Phys. Rev. B 59, 1758?1775 (1999)<br><br>Prof. Blochl's slides<br><a href="http://online.kitp.ucsb.edu/online/cem02/bloechl/pdf/Bloechl.pdf" target="_blank">http://online.kitp.ucsb.edu/online/cem02/bloechl/pdf/Bloechl.pdf</a><br><br>best,<br>emine kucukbenli, postdoc at theos, epfl, switzerland<br><br><br><br><br><br>------------------------------<br><br>Message: 16<br>Date: Tue, 15 Oct 2013 01:45:11 -0700 (PDT)<br>From: Jeffrey De Lile <<a ymailto="mailto:jeff2007_delile@yahoo.com" href="mailto:jeff2007_delile@yahoo.com">jeff2007_delile@yahoo.com</a>><br>Subject: [Pw_forum] PWgui-5.0.2 error<br>To: "<a
 ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br>    <<a ymailto="mailto:1381826711.5613.YahooMailNeo@web140702.mail.bf1.yahoo.com" href="mailto:1381826711.5613.YahooMailNeo@web140702.mail.bf1.yahoo.com">1381826711.5613.YahooMailNeo@web140702.mail.bf1.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear PWgui users and developers,<br><br>I am using Ubuntu 12.04lts version and try to launch PWgui after installation, however, there is this error appear while launching;<br><a ymailto="mailto:vampire@vampire-HP-ProBook-4530s" href="mailto:vampire@vampire-HP-ProBook-4530s">vampire@vampire-HP-ProBook-4530s</a>:~/tools/PWgui-5.0.2$ ./pwgui<br><br>?==================================================<br>? This is PWgui version:
 <br>?--------------------------------------------------<br><br><br>?PWgui: using the "/home/vampire/tools/PWgui-5.0.2/bin/itkwish" interpreter<br><br>./pwgui: 74: ./pwgui: /home/vampire/tools/PWgui-5.0.2/bin/itkwish: not found<br><br>Please inform me how to solve this problem. Do I have to reinstall it? or can I find itkwish? <br><br>Thanks in advance.<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20131015/1787696e/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20131015/1787696e/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 17<br>Date: Tue, 15 Oct 2013 11:08:13 +0200<br>From: Tone Kokalj <<a ymailto="mailto:tone.kokalj@ijs.si" href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>><br>Subject: Re: [Pw_forum] PWgui-5.0.2 error<br>To: <a ymailto="mailto:pw_forum@pwscf.org"
 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:1381828093.10039.8.camel@catalyst.ijs.si" href="mailto:1381828093.10039.8.camel@catalyst.ijs.si">1381828093.10039.8.camel@catalyst.ijs.si</a>><br>Content-Type: text/plain; charset="UTF-8"<br><br>On Tue, 2013-10-15 at 01:45 -0700, Jeffrey De Lile wrote:<br>> Dear PWgui users and developers,<br>> <br>> <br>> I am using Ubuntu 12.04lts version and try to launch PWgui after<br>> installation, however, there is this error appear while launching;<br>> <a ymailto="mailto:vampire@vampire-HP-ProBook-4530s" href="mailto:vampire@vampire-HP-ProBook-4530s">vampire@vampire-HP-ProBook-4530s</a>:~/tools/PWgui-5.0.2$ ./pwgui<br>> <br>>  ==================================================<br>>   This is PWgui version: <br>>  --------------------------------------------------<br>> <br>> <br>>  PWgui: using the
 "/home/vampire/tools/PWgui-5.0.2/bin/itkwish"<br>> interpreter<br>> <br>> ./pwgui: 74: ./pwgui: /home/vampire/tools/PWgui-5.0.2/bin/itkwish: not<br>> found<br><br>I do not completely understand how you ended up with this error, because<br>there should be no bin/ subdirectory under PWgui-5.0.2.<br><br>Anyway the following may fix the problem:<br><br>sudo apt-get install itk3<br><br>Regards,<br>-- <br>Anton Kokalj<br>J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia <br>(tel: +386-1-477-3523 // fax:+386-1-477-3822)<br><br>Please, if possible, avoid sending me Word or PowerPoint attachments.<br>See:  <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br><br><br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org"
 href="mailto: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 75, Issue 13<br>****************************************<br><br><br></div>  </div> </div>  </div> </div></body></html>