<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">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">*** namelist &inputpp no longer valid: please use &projwfc instead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 class="im"><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 class="HOEnZb"><div class="h5"><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 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>
<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 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/" 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>
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</div>
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