<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thaks for your help. Now I am getting error while using the band.x, I have seen the previous thread, I tried it but still it is showing the same error!. Could anyone please help me to solve this problem!</div>

<div class="gmail_default"><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     Program BANDS v.5.0.2 (svn rev. 9392) starts on 15Dec2013 at 16:35:28 </font></div>

<div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     This program is part of the open-source Quantum ESPRESSO suite</font></div>

<div class="gmail_default"><font face="arial, helvetica, sans-serif">     for quantum simulation of materials; please cite</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div>

<div class="gmail_default"><font face="arial, helvetica, sans-serif">          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     in publications or presentations arising from this work. More details at</font></div>

<div class="gmail_default"><font face="arial, helvetica, sans-serif">     <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br>

</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     Serial version</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default">

<font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     Error in routine bands (1):</font></div>

<div class="gmail_default"><font face="arial, helvetica, sans-serif">     gamma_only case not implemented</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>

<div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">     stopping ...</font></div></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">

<br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, Dec 15, 2013 at 1:32 AM, stefano de gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div bgcolor="#FFFFFF" text="#000000">
    <div>dear  (please your name here....)<br>
      <br>
      <font face="arial, helvetica, sans-serif">   namelist &inputpp
        no longer valid: please use &projwfc instead</font><br>
      <br>
      stefano<div><div class="h5"><br>
      <br>
      <br>
      On 12/15/2013 05:02 AM, Manu Hegde wrote:<br>
    </div></div></div>
    <blockquote type="cite"><div><div class="h5">
      <div dir="ltr">
        <div class="gmail_default" style="font-family:arial,helvetica,sans-serif">​Sorry for
          troubling again. I found the solution for my previous
          problem> It was bad pseudo potential!.​ Now I am trying to
          run Projwfc.in. But I am getting following error!</div>
        <div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br>
        </div>
        <div class="gmail_default">
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif"> Program PROJWFC v.5.0.2 (svn rev. 9392)
              starts on 14Dec2013 at 22:54:14 </font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif"><br>
            </font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     This program is part of the open-source
              Quantum ESPRESSO suite</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     for quantum simulation of materials;
              please cite</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">         "P. Giannozzi et al., J.
              Phys.:Condens. Matter 21 395502 (2009);</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">          URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", </font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     in publications or presentations arising
              from this work. More details at</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     <a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a></font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif"><br>
            </font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     Serial version</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">*** namelist &inputpp no longer valid:
              please use &projwfc instead</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif"><br>
            </font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     Error in routine do_projwfc (5010):</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     reading projwfc namelist</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif"><br>
            </font></div>
          <div class="gmail_default"><font face="arial, helvetica,
              sans-serif">     stopping ...</font></div>
          <div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br>
          </div>
        </div>
      </div>
      <div class="gmail_extra">
        <br>
        <br>
        <div class="gmail_quote">On Sat, Dec 14, 2013 at 9:14 PM, Manu
          Hegde <span dir="ltr"><<a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>></span>
          wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
            <div dir="ltr">
              <div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks
                for pointing my serious mistake!. Now I am getting this
                message, I am completely new to QE. Please let me know
                If i am doing some serious mistake!.</div>
              <div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br>
              </div>
              <div class="gmail_default">
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif">     Program
                    PWSCF v.5.0.2 (svn rev. 9392) starts on 14Dec2013 at
                    21: 7:31 </font></div>
                <div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif"><br>
                    </font></div>
                  <div class="gmail_default">
                    <font face="arial, helvetica, sans-serif">     This
                      program is part of the open-source Quantum
                      ESPRESSO suite</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     for quantum simulation
                      of materials; please cite</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">         "P. Giannozzi et
                      al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">          URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", </font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     in publications or
                      presentations arising from this work. More details
                      at</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     <a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a></font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif"><br>
                    </font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     Serial version</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif"><br>
                    </font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     Current dimensions of
                      program PWSCF are:</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     Max number of
                      different atomic species (ntypx) = 10</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     Max number of k-points
                      (npk) =  40000</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     Max angular momentum
                      in pseudopotentials (lmaxx) =  3</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     Waiting for input...</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">     Reading input from
                      standard input</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">               file
                      Ga.pbe-mt_fhi.UPF: wavefunction(s)  4d 4f
                      renormalized</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif">               file
                      O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized</font></div>
                  <div class="gmail_default"><font face="arial,
                      helvetica, sans-serif"><br>
                    </font></div>
                </div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     gamma-point specific algorithms are
                    used</font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     G-vector sticks info</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     --------------------</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     sticks:   dense  smooth     PW    
                    G-vecs:    dense   smooth      PW</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Sum        2083    2083    519    
                                9795     9795    1227</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Tot        1042    1042    260</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     bravais-lattice index     =        
                     -12</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     lattice parameter (alat)  =    
                     23.1114  a.u.</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     unit-cell volume          =    
                    205.5299 (a.u.)^3</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     number of atoms/cell      =        
                      30</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     number of atomic types    =        
                       2</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     number of electrons       =      
                    144.00</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     number of Kohn-Sham states=        
                     200</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     kinetic-energy cutoff     =    
                     50.0000  Ry</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     charge density cutoff     =    
                    200.0000  Ry</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     convergence threshold     =    
                     1.0E-06</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     mixing beta               =      
                    0.7000</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     number of iterations used =        
                       8  plain     mixing</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Exchange-correlation      =  SLA
                     PZ   NOGX NOGC ( 1 4 3 4 0)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     EXX-fraction              =      
                     0.00</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif">   
                     celldm(1)=  23.111351  celldm(2)=   0.248569
                     celldm(3)=   0.474816</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     celldm(4)=   0.000000  celldm(5)=
                     -0.990000  celldm(6)=   0.000000</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     crystal axes: (cart. coord. in
                    units of alat)</font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif">           
                       a(1) = (   1.000000   0.000000   0.000000 )  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">               a(2) = (   0.000000  
                    0.248569   0.000000 )  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">               a(3) = (  -0.470068  
                    0.000000   0.066981 )  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     reciprocal axes: (cart. coord. in
                    units 2 pi/alat)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">               b(1) = (  1.000000
                    -0.000000  7.017924 )  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">               b(2) = (  0.000000
                     4.023026 -0.000000 )  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">               b(3) = (  0.000000
                     0.000000 14.929597 )  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     PseudoPot. # 1 for Ga read from
                    file:</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">   
                     /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     MD5 check sum:
                    d2addd91d8bcf9a88adfbbdfd2637de8</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Pseudo is Norm-conserving, Zval =
                     3.0</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Generated using FHI98PP, converted
                    with fhi2upf.x v.5.0.2</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Using radial grid of  529 points,
                     3 beta functions with: </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">                l(1) =   1</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">                l(2) =   2</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">                l(3) =   3</font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     PseudoPot. # 2 for O  read from
                    file:</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">   
                     /host/qexpress/espresso-5.0.2/pseudo/O.pz-rrkjus.UPF</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     MD5 check sum:
                    24fb942a68ef5d262e498166c462ef4a</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Pseudo is Ultrasoft, Zval =  6.0</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Generated by new atomic code, or
                    converted to UPF format</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Using radial grid of 1269 points,
                     4 beta functions with: </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">                l(1) =   0</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">                l(2) =   0</font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif">           
                        l(3) =   1</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">                l(4) =   1</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Q(r) pseudized with 0 coefficients </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     atomic species   valence    mass  
                      pseudopotential</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Ga             3.00    <a href="tel:31.00000" value="+13100000" target="_blank">31.00000</a>    
                    Ga( 1.00)</font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif">        O  
                               6.00     8.00000     O ( 1.00)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     No symmetry found</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">   Cartesian axes</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     site n.     atom                
                     positions (alat units)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         1           Ga  tau(   1) = (  
                    0.0003320   0.0000000   0.3657895  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         2           Ga  tau(   2) = (  
                    0.0003320   0.2483320   0.3657895  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         3           Ga  tau(   3) = (  
                    0.8850328   0.0000000   0.0945547  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         4           Ga  tau(   4) = (  
                    0.8850328   0.2483320   0.0945547  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         5           Ga  tau(   5) = (  
                    0.4996778   0.1241660   0.3657895  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         6           Ga  tau(   6) = (  
                    0.3856869   0.1241660   0.0945547  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         7           Ga  tau(   7) = (  
                    0.1228078   0.1241660   0.1445481  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         8           Ga  tau(   8) = (  
                    0.7625569   0.1241660   0.3157961  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">         9           Ga  tau(   9) = (  
                    0.6221536   0.0000000   0.1445481  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        10           Ga  tau(  10) = (  
                    0.6221536   0.2483320   0.1445481  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        11           Ga  tau(  11) = (  
                    0.2632110   0.0000000   0.3157961  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        12           Ga  tau(  12) = (  
                    0.2632110   0.2483320   0.3157961  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        13           O   tau(  13) = (  
                    0.1518415   0.0000000   0.0505458  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        14           O   tau(  14) = (  
                    0.1518415   0.2483320   0.0505458  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        15           O   tau(  15) = (  
                    0.7335232   0.0000000   0.4097984  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        16           O   tau(  16) = (  
                    0.7335232   0.2483320   0.4097984  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        17           O   tau(  17) = (  
                    0.6511873   0.1241660   0.0505458  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        18           O   tau(  18) = (  
                    0.2341774   0.1241660   0.4097984  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        19           O   tau(  19) = (  
                    0.1092475   0.0000000   0.2592658  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        20           O   tau(  20) = (  
                    0.1092475   0.2483320   0.2592658  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        21           O   tau(  21) = (  
                    0.7761172   0.0000000   0.2010783  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        22           O   tau(  22) = (  
                    0.7761172   0.2483320   0.2010783  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        23           O   tau(  23) = (  
                    0.6085934   0.1241660   0.2592658  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        24           O   tau(  24) = (  
                    0.2767714   0.1241660   0.2010783  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        25           O   tau(  25) = (  
                    0.9656173   0.1241660   0.1181243  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        26           O   tau(  26) = (
                     -0.0802525   0.1241660   0.3422199  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        27           O   tau(  27) = (  
                    0.4662714   0.0000000   0.1181243  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        28           O   tau(  28) = (  
                    0.4662714   0.2483320   0.1181243  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        29           O   tau(  29) = (  
                    0.4190934   0.0000000   0.3422199  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        30           O   tau(  30) = (  
                    0.4190934   0.2483320   0.3422199  )</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     number of k points=     1</font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif">           
                               cart. coord. in units 2pi/alat</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        k(    1) = (   0.0000000  
                    0.0000000   0.0000000), wk =   2.0000000</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Dense  grid:     4898 G-vectors    
                    FFT dimensions: ( 108,  25,  50)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Largest allocated arrays     est.
                    size (Mb)     dimensions</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Kohn-Sham Wavefunctions        
                    1.87 Mb     (    614,  200)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        NL pseudopotentials            
                    3.04 Mb     (    614,  324)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Each V/rho on FFT grid        
                     2.06 Mb     ( 135000)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Each G-vector array            
                    0.04 Mb     (   4898)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        G-vector shells                
                    0.02 Mb     (   2598)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Largest temporary arrays     est.
                    size (Mb)     dimensions</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Auxiliary wavefunctions        
                    3.75 Mb     (    614,  800)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Each subspace H/S matrix      
                     4.88 Mb     ( 800, 800)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Each <psi_i|beta_j> matrix
                         0.49 Mb     (    324,  200)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">        Arrays for rho mixing        
                     16.48 Mb     ( 135000,   8)</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Initial potential from
                    superposition of free atoms</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     starting charge  143.97340,
                    renormalised to  144.00000</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Starting wfc are  264 randomized
                    atomic wfcs</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default">
                  <font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     Error in routine rdiaghg (465):</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     S matrix not positive definite</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif"><br>
                  </font></div>
                <div class="gmail_default"><font face="arial, helvetica,
                    sans-serif">     stopping ...</font></div>
                <div class="gmail_default" style="font-family:arial,helvetica,sans-serif">
                  <br>
                </div>
              </div>
            </div>
            <div>
              <div>
                <div class="gmail_extra"><br>
                  <br>
                  <div class="gmail_quote">On Sat, Dec 14, 2013 at 11:46
                    AM, Giovanni Pizzi <span dir="ltr"><<a href="mailto:giovanni.pizzi@epfl.ch" target="_blank">giovanni.pizzi@epfl.ch</a>></span>
                    wrote:<br>
                    <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
                      <div style="word-wrap:break-word">
                        Dear Manu Hedge, 
                        <div>from a first inspection to your input file:</div>
                        <div>- as the name of the variable and the
                          documentation say, cosAB, cosAC and cosBC are
                          the cosines of the angles and not the angle in
                          degrees, and as such must be a number between
                          -1 and 1</div>
                        <div>- do you really need to specify nr1, nr2,
                          nr3, nr1s, nr2s, nr3s?</div>
                        <div><br>
                        </div>
                        <div>Best,</div>
                        <div>Giovanni<span><font color="#888888"><br>
                            </font></span>
                          <div><span><font color="#888888"><br>
                                <div><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:-webkit-auto;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:Helvetica;word-spacing:0px"><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:-webkit-auto;font-style:normal;font-weight:normal;line-height:normal;border-collapse:separate;text-transform:none;font-size:medium;white-space:normal;font-family:Helvetica;word-spacing:0px">
                                      <div style="word-wrap:break-word">
                                        <div>-- </div>
                                        <div>Giovanni Pizzi<br>
                                          Post-doctoral Research
                                          Scientist<br>
                                          EPFL STI IMX THEOS<br>
                                          MXC 340 (Bâtiment MXC)<br>
                                          Station 12<br>
                                          CH-1015 Lausanne (Switzerland)<br>
                                          Phone: <a href="tel:%2B41%2021%2069%2031124" value="+41216931124" target="_blank">+41 21 69
                                            31124</a><br>
                                        </div>
                                        <br>
                                      </div>
                                    </span><br>
                                  </span><br>
                                </div>
                              </font></span>
                            <div>
                              <div>
                                <br>
                                <div>
                                  <div>On 14 Dec 2013, at 17:13, Manu
                                    Hegde wrote:</div>
                                  <br>
                                  <blockquote type="cite">
                                    <div dir="ltr">
                                      <div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Sorry
                                        about giving less informaton.
                                        Here is my input file for
                                        monoclinic gallium oxide
                                        supercell. Gallium is in both Td
                                        and Oh coordinates and Oxygen is
                                        in three asymmetric position. </div>
                                      <div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br>
                                      </div>
                                      <div class="gmail_default">
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif"> &CONTROL</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                             calculation = 'scf' ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                  outdir =
                                            '/home/owner/' ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                              pseudo_dir =
                                            '/host/qexpress/espresso-5.0.2/pseudo/'
                                            ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                  prefix = 'galium' ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif"> /</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif"> &SYSTEM</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                   ibrav = -12,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                       A = 12.23 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                       B = 3.040 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                       C = 5.807 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                   cosAB = 90 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                   cosAC = 103.7 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                   cosBC = 90 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                     nat = 30,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                    ntyp = 2,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                 ecutwfc = 50 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                 ecutrho = 200 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                   nosym = .true. ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                               nosym_evc = .true. ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                   noinv = .true. ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                no_t_rev = .true. ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">           
                                            force_symmorphic = .true. ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                            use_all_frac = .true. ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                    nbnd = 200,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                              tot_charge = 0.000000,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">           
                                            exxdiv_treatment =
                                            'gygi-baldereschi' ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                     nr1 = 21 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                     nr2 = 17 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                     nr3 = 26 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                    nr1s = 13 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                    nr2s = 14 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">               
                                                    nr3s = 11 ,</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif"> /</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif"> &ELECTRONS</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif"> /</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">ATOMIC_SPECIES</font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga   <a href="tel:31.00000" value="+13100000" target="_blank">31.00000</a>
                                             Ga.pbe-mt_fhi.UPF </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    8.00000
                                             O.pz-rrkjus.UPF </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">ATOMIC_POSITIONS
                                            angstrom </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga    
                                             0.004060000    0.000000000
                                               4.473605000    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga    
                                             0.004060000    <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
                                               4.473605000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga    
                                            10.823951000    0.000000000
                                               1.156404000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga    
                                            10.823951000    <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
                                               1.156404000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga    
                                             6.111060000    1.<a href="tel:518550000%20%C2%A0%20%C2%A04" value="+15185500004" target="_blank">518550000
                                                 4</a>.473605000    1  1
                                             1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga      4.<a href="tel:716951000%20%C2%A0%20%C2%A01" value="+17169510001" target="_blank">716951000
                                                 1</a>.<a href="tel:518550000%20%C2%A0%20%C2%A01" value="+15185500001" target="_blank">518550000
                                                 1</a>.156404000    1  1
                                             1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga      1.<a href="tel:501940000%20%C2%A0%20%C2%A01" value="+15019400001" target="_blank">501940000
                                                 1</a>.<a href="tel:518550000%20%C2%A0%20%C2%A01" value="+15185500001" target="_blank">518550000
                                                 1</a>.767823000    1  1
                                             1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga    
                                             9.326071000    1.<a href="tel:518550000%20%C2%A0%20%C2%A03" value="+15185500003" target="_blank">518550000
                                                 3</a>.862186000    1  1
                                             1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga      7.<a href="tel:608939000%20%C2%A0%20%C2%A00" value="+16089390000" target="_blank">608939000
                                                 0</a>.000000000  
                                             1.767823000    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga      7.<a href="tel:608939000%20%C2%A0%20%C2%A03" value="+16089390003" target="_blank">608939000
                                                 3</a>.037100000  
                                             1.767823000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga      <a href="tel:3.219071000" value="+13219071000" target="_blank">3.219071000</a>
                                               0.000000000    <a href="tel:3.862186000" value="+13862186000" target="_blank">3.862186000</a>
                                               1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">   Ga      <a href="tel:3.219071000" value="+13219071000" target="_blank">3.219071000</a>
                                               <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
                                               <a href="tel:3.862186000" value="+13862186000" target="_blank">3.862186000</a>
                                               1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             1.857021000    0.000000000
                                               0.618175000    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             1.857021000    <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
                                               0.618175000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O      8.<a href="tel:970989000%20%C2%A0%20%C2%A00" value="+19709890000" target="_blank">970989000
                                                 0</a>.000000000  
                                             5.011834000    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O      8.<a href="tel:970989000%20%C2%A0%20%C2%A03" value="+19709890003" target="_blank">970989000
                                                 3</a>.037100000  
                                             5.011834000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             7.964021000    1.<a href="tel:518550000%20%C2%A0%20%C2%A00" value="+15185500000" target="_blank">518550000
                                                 0</a>.618175000    1  1
                                             1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O      2.<a href="tel:863989000%20%C2%A0%20%C2%A01" value="+18639890001" target="_blank">863989000
                                                 1</a>.<a href="tel:518550000%20%C2%A0%20%C2%A05" value="+15185500005" target="_blank">518550000
                                                 5</a>.011834000    1  1
                                             1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             1.336097000    0.000000000
                                               3.170821000    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             1.336097000    <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
                                               3.170821000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             9.491913000    0.000000000
                                               2.459188000    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             9.491913000    <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
                                               2.459188000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             7.443097000    1.518550000
                                               3.170821000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             3.384914000    1.518550000
                                               2.459188000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                            11.<a href="tel:809499000%20%C2%A0%20%C2%A01" value="+18094990001" target="_blank">809499000    1</a>.518550000
                                               1.444660000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                            -0.981488000    1.518550000
                                               <a href="tel:4.185349000" value="+14185349000" target="_blank">4.185349000</a>    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             5.<a href="tel:702499000%20%C2%A0%20%C2%A00" value="+17024990000" target="_blank">702499000    0</a>.000000000
                                               1.444660000    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             5.<a href="tel:702499000%20%C2%A0%20%C2%A03" value="+17024990003" target="_blank">702499000    3</a>.037100000
                                               1.444660000    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             <a href="tel:5.125512000" value="+15125512000" target="_blank">5.125512000</a>    0.000000000
                                               <a href="tel:4.185349000" value="+14185349000" target="_blank">4.185349000</a>    1  0  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">    O    
                                             <a href="tel:5.125512000" value="+15125512000" target="_blank">5.125512000</a>    <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
                                               <a href="tel:4.185349000" value="+14185349000" target="_blank">4.185349000</a>    1  1  1 </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">K_POINTS
                                            automatic </font></div>
                                        <div class="gmail_default"><font face="arial, helvetica,
                                            sans-serif">  2 2 2   1 1 1 </font></div>
                                        <div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br>
                                        </div>
                                        <div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br>
                                        </div>
                                        <div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Here
                                          is my output error</div>
                                        <div class="gmail_default" style="font-family:arial,helvetica,sans-serif">
                                          <p><span>     Program PWSCF
                                              v.5.0.2 (svn rev. 9392)
                                              starts on 12Dec2013 at
                                              21:26:31
                                              <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>
                                                   <a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br>
                                              <br>
                                                   Serial version<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
                                              Ga.pbe-mt_fhi.UPF:
                                              wavefunction(s)  4d 4f
                                              renormalized<br>
                                                             file
                                              O.pz-rrkjus.UPF:
                                              wavefunction(s)  2S
                                              renormalized<br>
                                              <br>
                                                   Atomic positions and
                                              unit cell read from
                                              directory:<br>
                                                  
                                              /home/owner/galium.save/<br>
                                                   Nothing found: using
                                              input atomic positions and
                                              unit cell<br>
                                              <br>
                                              <br>
                                                 Info: using nr1, nr2,
                                              nr3 values from input<br>
                                              <br>
                                                 Info: using nr1s, nr2s,
                                              nr3s values from input<br>
                                              <br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
                                                   Error in routine
                                              set_sym_bl (1):<br>
                                                   some problem with
                                              symmetries<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
                                              <br>
                                                   stopping ...<br>
                                              <br>
                                            </span></p>
                                        </div>
                                      </div>
                                    </div>
                                    <div class="gmail_extra"><br>
                                      <br>
                                      <div class="gmail_quote">On Sat,
                                        Dec 14, 2013 at 3:54 AM, Paolo
                                        Giannozzi <span dir="ltr">
                                          <<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span>
                                        wrote:<br>
                                        <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
                                          <div>
                                            <div>On Fri, 2013-12-13 at
                                              12:10 -0500, Manu Hegde
                                              wrote:<br>
                                              > Hello,<br>
                                              ><br>
                                              > I am just trying to
                                              run pw.x on PWgui, I am
                                              successfully inserted all<br>
                                              > the parameters, but
                                              when I run the program it
                                              is saying ' Error in<br>
                                              > routine set sym_bl
                                              (1): some problem with
                                              symmetries'. Can any one<br>
                                              > please help me in
                                              fixing it.<br>
                                              <br>
                                            </div>
                                          </div>
                                          see here:<br>
                                          <a href="http://qe-forge.org/pipermail/pw_forum/2013-February/101018.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2013-February/101018.html</a><br>
                                          and if this is not your case,
                                          go into the fortran code and
                                          figure<br>
                                          out why the code finds more
                                          than 24 symmetry operations.
                                          Since you<br>
                                          did not provide any of the
                                          needed info (an input file,
                                          code version,<br>
                                          tests etc: you didn't read the
                                          posting guidelines, did you?)
                                          you<br>
                                          do not deserve more help than
                                          this<br>
                                          <span><font color="#888888"><br>
                                              P.<br>
                                              <br>
                                              --<br>
                                              Paolo Giannozzi, Dept.
                                              Chemistry&Physics&Environment,<br>
                                              Univ. Udine, via delle
                                              Scienze 208, 33100 Udine,
                                              Italy<br>
                                              Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>,
                                              fax
                                              <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
                                              <br>
_______________________________________________<br>
                                              Pw_forum mailing list<br>
                                              <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
                                            </font></span></blockquote>
                                      </div>
                                      <br>
                                    </div>
_______________________________________________<br>
                                    Pw_forum mailing list<br>
                                    <a href="mailto:Pw_forum@pwscf.org" target="_blank">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></blockquote>
                                </div>
                                <br>
                              </div>
                            </div>
                          </div>
                        </div>
                      </div>
                      <br>
                      _______________________________________________<br>
                      Pw_forum mailing list<br>
                      <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
                    </blockquote>
                  </div>
                  <br>
                </div>
              </div>
            </div>
          </blockquote>
        </div>
        <br>
      </div>
      <br>
      <fieldset></fieldset>
      <br>
      </div></div><pre>_______________________________________________
Pw_forum mailing list
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
    </blockquote>
    <br>
  </div>

<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a 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></blockquote></div><br></div>