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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<br>
<div><br>
<div><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; ">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
<div>-- </div>
<div>Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (Bātiment MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
</div>
<br>
</div>
</span><br class="Apple-interchange-newline">
</span><br class="Apple-interchange-newline">
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<br>
<div>
<div>On 14 Dec 2013, at 17:13, Manu Hegde wrote:</div>
<br class="Apple-interchange-newline">
<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>
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<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 31.00000 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 3.037100000 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 3.037100000 1.156404000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 6.111060000 1.518550000 4.473605000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 4.716951000 1.518550000 1.156404000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 1.501940000 1.518550000 1.767823000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 9.326071000 1.518550000 3.862186000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 7.608939000 0.000000000 1.767823000 1 0 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 7.608939000 3.037100000 1.767823000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 3.219071000 0.000000000 3.862186000 1 0 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> Ga 3.219071000 3.037100000 3.862186000 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 3.037100000 0.618175000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 8.970989000 0.000000000 5.011834000 1 0 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 8.970989000 3.037100000 5.011834000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 7.964021000 1.518550000 0.618175000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 2.863989000 1.518550000 5.011834000 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 3.037100000 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 3.037100000 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 11.809499000 1.518550000 1.444660000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O -0.981488000 1.518550000 4.185349000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.702499000 0.000000000 1.444660000 1 0 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.702499000 3.037100000 1.444660000 1 1 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.125512000 0.000000000 4.185349000 1 0 1 </font></div>
<div class="gmail_default"><font face="arial, helvetica, sans-serif"> O 5.125512000 3.037100000 4.185349000 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>
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</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 class=""><span style="font-family:'Courier New'"> 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/">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">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>
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<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 class="HOEnZb">
<div class="h5">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 class="HOEnZb"><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">+39-0432-558216</a>, fax
<a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
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