<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">Â Â Â Program BANDS v.5.0.2 (svn rev. 9392) starts on 15Dec2013 at 16:35:28Â </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">Â Â Â This program is part of the open-source Quantum ESPRESSO suite</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â for quantum simulation of materials; please cite</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Â Â "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">Â Â Â <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">Â Â Â 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">Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â Error in routine bands (1):</font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif">Â Â Â gamma_only case not implemented</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</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">Â Â Â 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">Â Â 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">Â Program PROJWFC v.5.0.2 (svn rev. 9392)
starts on 14Dec2013 at 22:54:14Â </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">Â Â Â This program is part of the open-source
Quantum ESPRESSO suite</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â for quantum simulation of materials;
please cite</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â "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">Â Â Â in publications or presentations arising
from this work. More details at</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â <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">Â Â Â 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">Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Error in routine do_projwfc (5010):</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â reading projwfc namelist</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</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">Â Â Â 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">Â Â Â Program
PWSCF v.5.0.2 (svn rev. 9392) starts on 14Dec2013 at
21: 7:31Â </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">Â Â Â This
program is part of the open-source Quantum
ESPRESSO suite</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â for quantum simulation
of materials; please cite</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Â Â "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">Â Â Â in publications or
presentations arising from this work. More details
at</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â <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">Â Â Â 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">Â Â Â Current dimensions of
program PWSCF are:</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Max number of
different atomic species (ntypx) = 10</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Max number of k-points
(npk) = Â 40000</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Max angular momentum
in pseudopotentials (lmaxx) = Â 3</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Waiting for input...</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Reading input from
standard input</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Â Â Â Â Â file
Ga.pbe-mt_fhi.UPF: wavefunction(s) Â 4d 4f
renormalized</font></div>
<div class="gmail_default"><font face="arial,
helvetica, sans-serif">Â Â Â Â Â Â Â Â file
O.pz-rrkjus.UPF: wavefunction(s) Â 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">Â Â Â 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">Â Â Â G-vector sticks info</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â --------------------</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   sticks:  dense  smooth   PW  Â
G-vecs:   dense  smooth    PW</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   Sum     2083   2083   519  Â
      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   =    Â
 -12</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â lattice parameter (alat) Â = Â Â
 23.1114  a.u.</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   unit-cell volume      =  Â
205.5299 (a.u.)^3</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   number of atoms/cell    =    Â
 30</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   number of atomic types   =    Â
  2</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   number of electrons    =   Â
144.00</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â number of Kohn-Sham states= Â Â Â Â
 200</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   kinetic-energy cutoff   =  Â
 50.0000  Ry</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   charge density cutoff   =  Â
200.0000 Â Ry</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   convergence threshold   =  Â
 1.0E-06</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   mixing beta        =   Â
0.7000</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â number of iterations used = Â Â Â Â
  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        =   Â
 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">Â Â
 celldm(1)=  23.111351  celldm(2)=  0.248569
 celldm(3)=  0.474816</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â celldm(4)= Â 0.000000 Â 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">Â Â Â crystal axes: (cart. coord. in
units of alat)</font></div>
<div class="gmail_default">
<font face="arial, helvetica, sans-serif">Â Â Â Â Â Â
  a(1) = (  1.000000  0.000000  0.000000 )  </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â a(2) = ( Â 0.000000 Â
0.248569 Â 0.000000 ) Â </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â a(3) = ( Â -0.470068 Â
0.000000 Â 0.066981 ) Â </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">Â Â Â reciprocal axes: (cart. coord. in
units 2 pi/alat)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â b(1) = ( Â 1.000000
-0.000000 Â 7.017924 ) Â </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â b(2) = ( Â 0.000000
 4.023026 -0.000000 )  </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â b(3) = ( Â 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">Â Â Â PseudoPot. # 1 for Ga read from
file:</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â
 /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â MD5 check sum:
d2addd91d8bcf9a88adfbbdfd2637de8</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Pseudo is Norm-conserving, Zval =
 3.0</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â 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">Â Â Â Â Â Â Â Â l(1) = Â 1</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â l(2) = Â 2</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â l(3) = Â 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">Â Â Â PseudoPot. # 2 for O Â read from
file:</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â
 /host/qexpress/espresso-5.0.2/pseudo/O.pz-rrkjus.UPF</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â MD5 check sum:
24fb942a68ef5d262e498166c462ef4a</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Pseudo is Ultrasoft, Zval = Â 6.0</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Generated by new atomic code, or
converted to UPF format</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Using radial grid of 1269 points,
 4 beta functions with: </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â l(1) = Â 0</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â l(2) = Â 0</font></div>
<div class="gmail_default">
<font face="arial, helvetica, sans-serif">Â Â Â Â Â Â
  l(3) =  1</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â l(4) = Â 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 Â
 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>  Â
Ga( 1.00)</font></div>
<div class="gmail_default">
<font face="arial, helvetica, sans-serif">Â Â Â Â O Â
      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">Â Â Â 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">Â Â 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        Â
 positions (alat units)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     1      Ga  tau(  1) = ( Â
0.0003320 Â 0.0000000 Â 0.3657895 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     2      Ga  tau(  2) = ( Â
0.0003320 Â 0.2483320 Â 0.3657895 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     3      Ga  tau(  3) = ( Â
0.8850328 Â 0.0000000 Â 0.0945547 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     4      Ga  tau(  4) = ( Â
0.8850328 Â 0.2483320 Â 0.0945547 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     5      Ga  tau(  5) = ( Â
0.4996778 Â 0.1241660 Â 0.3657895 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     6      Ga  tau(  6) = ( Â
0.3856869 Â 0.1241660 Â 0.0945547 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     7      Ga  tau(  7) = ( Â
0.1228078 Â 0.1241660 Â 0.1445481 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     8      Ga  tau(  8) = ( Â
0.7625569 Â 0.1241660 Â 0.3157961 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">     9      Ga  tau(  9) = ( Â
0.6221536 Â 0.0000000 Â 0.1445481 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    10      Ga  tau(  10) = ( Â
0.6221536 Â 0.2483320 Â 0.1445481 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    11      Ga  tau(  11) = ( Â
0.2632110 Â 0.0000000 Â 0.3157961 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    12      Ga  tau(  12) = ( Â
0.2632110 Â 0.2483320 Â 0.3157961 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 13 Â Â Â Â Â O Â tau( Â 13) = ( Â
0.1518415 Â 0.0000000 Â 0.0505458 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 14 Â Â Â Â Â O Â tau( Â 14) = ( Â
0.1518415 Â 0.2483320 Â 0.0505458 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 15 Â Â Â Â Â O Â tau( Â 15) = ( Â
0.7335232 Â 0.0000000 Â 0.4097984 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 16 Â Â Â Â Â O Â tau( Â 16) = ( Â
0.7335232 Â 0.2483320 Â 0.4097984 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 17 Â Â Â Â Â O Â tau( Â 17) = ( Â
0.6511873 Â 0.1241660 Â 0.0505458 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 18 Â Â Â Â Â O Â tau( Â 18) = ( Â
0.2341774 Â 0.1241660 Â 0.4097984 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 19 Â Â Â Â Â O Â tau( Â 19) = ( Â
0.1092475 Â 0.0000000 Â 0.2592658 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 20 Â Â Â Â Â O Â tau( Â 20) = ( Â
0.1092475 Â 0.2483320 Â 0.2592658 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 21 Â Â Â Â Â O Â tau( Â 21) = ( Â
0.7761172 Â 0.0000000 Â 0.2010783 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 22 Â Â Â Â Â O Â tau( Â 22) = ( Â
0.7761172 Â 0.2483320 Â 0.2010783 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 23 Â Â Â Â Â O Â tau( Â 23) = ( Â
0.6085934 Â 0.1241660 Â 0.2592658 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 24 Â Â Â Â Â O Â tau( Â 24) = ( Â
0.2767714 Â 0.1241660 Â 0.2010783 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 25 Â Â Â Â Â O Â tau( Â 25) = ( Â
0.9656173 Â 0.1241660 Â 0.1181243 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 26 Â Â Â Â Â O Â tau( Â 26) = (
 -0.0802525  0.1241660  0.3422199  )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 27 Â Â Â Â Â O Â tau( Â 27) = ( Â
0.4662714 Â 0.0000000 Â 0.1181243 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 28 Â Â Â Â Â O Â tau( Â 28) = ( Â
0.4662714 Â 0.2483320 Â 0.1181243 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 29 Â Â Â Â Â O Â tau( Â 29) = ( Â
0.4190934 Â 0.0000000 Â 0.3422199 Â )</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 30 Â Â Â Â Â O Â tau( Â 30) = ( Â
0.4190934 Â 0.2483320 Â 0.3422199 Â )</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">Â Â Â number of k points= Â Â 1</font></div>
<div class="gmail_default">
<font face="arial, helvetica, sans-serif">Â Â Â Â Â Â
      cart. coord. in units 2pi/alat</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â k( Â Â 1) = ( Â 0.0000000 Â
0.0000000 Â 0.0000000), wk = Â 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  Â
FFT dimensions: ( 108, Â 25, Â 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) Â Â dimensions</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    Kohn-Sham Wavefunctions    Â
1.87 Mb   (   614,  200)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    NL pseudopotentials      Â
3.04 Mb   (   614,  324)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    Each V/rho on FFT grid    Â
 2.06 Mb   ( 135000)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    Each G-vector array      Â
0.04 Mb   (  4898)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    G-vector shells        Â
0.02 Mb   (  2598)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">   Largest temporary arrays   est.
size (Mb) Â Â dimensions</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    Auxiliary wavefunctions    Â
3.75 Mb   (   614,  800)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">    Each subspace H/S matrix   Â
 4.88 Mb   ( 800, 800)</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â 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    Â
 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">Â Â Â 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">Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Error in routine rdiaghg (465):</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â S matrix not positive definite</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</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">Â Â Â 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,Â
<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>--Â </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">Â &CONTROL</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
 calculation = 'scf' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
   outdir =
'/home/owner/' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
 pseudo_dir =
'/host/qexpress/espresso-5.0.2/pseudo/'
,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
   prefix = 'galium' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â /</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â &SYSTEM</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    ibrav = -12,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
      A = 12.23 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
      B = 3.040 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
      C = 5.807 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    cosAB = 90 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    cosAC = 103.7 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    cosBC = 90 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
     nat = 30,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    ntyp = 2,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
   ecutwfc = 50 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
   ecutrho = 200 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    nosym = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
  nosym_evc = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    noinv = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
  no_t_rev = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â
force_symmorphic = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
use_all_frac = .true. ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    nbnd = 200,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
 tot_charge = 0.000000,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â
exxdiv_treatment =
'gygi-baldereschi' ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
     nr1 = 21 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
     nr2 = 17 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
     nr3 = 26 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    nr1s = 13 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    nr2s = 14 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â Â Â Â Â Â Â
    nr3s = 11 ,</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â /</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â &ELECTRONS</font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â /</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">Â Â O Â Â 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  Â
 0.004060000   0.000000000
  4.473605000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">  Ga  Â
 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  Â
10.823951000 Â Â 0.000000000
  1.156404000   1  1  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">  Ga  Â
10.823951000 Â Â <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  Â
 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  Â
 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 Â
 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 Â
 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">Â Â O Â Â
 1.857021000   0.000000000
  0.618175000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â
 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">Â Â O Â Â Â 8.<a href="tel:970989000%20%C2%A0%20%C2%A00" value="+19709890000" target="_blank">970989000
  0</a>.000000000 Â
 5.011834000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â Â 8.<a href="tel:970989000%20%C2%A0%20%C2%A03" value="+19709890003" target="_blank">970989000
  3</a>.037100000 Â
 5.011834000   1  1  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â
 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">Â Â O Â Â Â 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">Â Â O Â Â
 1.336097000   0.000000000
  3.170821000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â
 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">Â Â O Â Â
 9.491913000   0.000000000
  2.459188000   1  0  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â
 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">Â Â O Â Â
 7.443097000   1.518550000
  3.170821000   1  1  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â
 3.384914000   1.518550000
  2.459188000   1  1  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â
11.<a href="tel:809499000%20%C2%A0%20%C2%A01" value="+18094990001" target="_blank">809499000 Â Â 1</a>.518550000
  1.444660000   1  1  1 </font></div>
<div class="gmail_default"><font face="arial, helvetica,
sans-serif">Â Â O Â Â
-0.981488000 Â Â 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">Â Â O Â Â
 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">Â Â O Â Â
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  1.444660000   1  1  1 </font></div>
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sans-serif">Â Â O Â Â
 <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">Â Â O Â Â
 <a href="tel:5.125512000" value="+15125512000" target="_blank">5.125512000</a>   <a href="tel:3.037100000" value="+13037100000" target="_blank">3.037100000</a>
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<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">Â 2 2 2 Â 1 1 1Â </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>Â Â Â 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) =Â 40000<br>
    Max angular momentum
in pseudopotentials
(lmaxx) =Â 3<br>
    Waiting for input...<br>
    Reading input from
standard input<br>
              file
Ga.pbe-mt_fhi.UPF:
wavefunction(s)Â 4d 4f
renormalized<br>
              file
O.pz-rrkjus.UPF:
wavefunction(s)Â 2S
renormalized<br>
<br>
    Atomic positions and
unit cell read from
directory:<br>
   Â
/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>
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