<div dir="ltr"><div>v.6.1 works for me either with ibrav=12 or without ibrav<br><br></div>PG<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Aug 17, 2017 at 2:00 PM, Yogesh Kumar <span dir="ltr"><<a href="mailto:kumaryogesh00@gmail.com" target="_blank">kumaryogesh00@gmail.com</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">Dear Sir/Madam,<div> I am having a problem running scf calculation for LaPO4 crystal. I am getting following error message (several times). Input file is given in the end of the mail. I have used ibrav = 12, -12 and 13. Each time I get same error. </div><div><br></div><div><br></div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%</div><div>     Error in routine input (1):</div><div>     Input ibrav not compatible with space group number</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%</div></div><div><br></div><div><br></div><div>Input file </div><div><div> &control</div><div>    calculation = 'scf',</div><div>    restart_mode='from_scratch',</div><div>    prefix='LaPO4',</div><div>    pseudo_dir ='/home2/yogesh/PhD/LaPO4/<wbr>pure/pbe/',</div><div>    outdir='/home2/yogesh/quantum-<wbr>espresso/tempdir/'</div><div> /</div><div> &system</div><div>  <span style="background-color:rgb(243,243,243)"> <b><font size="4" color="#ff0000"> ibrav = 13</font></b></span>, celldm(1) = 12.9, celldm(2) = 1.03,  celldm(3) = 0.95, celldm(4) = -0.2250, nat=  6, ntyp= 3,</div><div>    ecutwfc = 50.0,</div><div>    ecutrho = 200.0</div><div>    occupations = 'smearing' ,</div><div>    degauss = 0.05 ,</div><div>    smearing = 'methfessel-paxton' ,</div><div>    space_group = 14</div><div> /</div><div> &electrons</div><div>    mixing_mode = 'TF'</div><div>    mixing_beta = 0.7</div><div>    conv_thr =  1.0d-8</div><div> /</div><div>ATOMIC_SPECIES</div><div>    La  138.90 La.pbe-n-bpaw.UPF</div><div>    P   30.973 P.pbe-n-kjpaw_psl.0.1.UPF</div><div>    O   15.999 O.pbe-n-kjpaw_psl.0.1.UPF</div><div>ATOMIC_POSITIONS crystal_sg</div><div>    La 0.2815 0.1603 0.1007</div><div>    P  0.3047 0.1639 0.6121</div><div>    O  0.2503 0.0077 0.4477</div><div>    O  0.3799 0.3315 0.4964</div><div>    O  0.4748 0.1071 0.8018</div><div>    O  0.1277 0.2168 0.7101</div><div>K_POINTS automatic</div><div>   2 2 2 0 0 0</div></div><div><br></div><div><br></div><div>Thanks and Regards</div><span class="HOEnZb"><font color="#888888"><div>Yogesh</div></font></span></div>
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