<div dir="ltr">I replaced option 'tpipa_b' with 'crystal_b' and put coordinates for special points. It is working now.<div>Thanks!</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 12, 2019 at 5:43 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Actually option "tpipa_b" is not the origin of the problem: it is the usage of labels for special points that requires the Bravais lattice to be set</div><div><br></div><div>Paolo<br></div><div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 11, 2019 at 2:51 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>
If you use card K_POINTS with option tpiba_b you need to set the Bravais lattice. This is unfortunately not documented and far from clear in the error message</div><div><br></div><div>Paolo<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 11, 2019 at 11:57 AM Chandraprakash Samariya <<a href="mailto:chandraprakash.samariya7@gmail.com" target="_blank">chandraprakash.samariya7@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Error Code: </div><div> <i><b>Error in routine cell_base_init (1):<br></b></i></div><div><i><b> ibrav=0: must read cell parameters</b></i></div><div><br></div><div>Input file:</div><div><div><b>&CONTROL</b></div><div><b>calculation = 'bands'</b></div><div><b>prefix = 'm1'</b></div><div><b>max_seconds = 8.64000e+14</b></div><div><b>pseudo_dir = './'</b></div><div><b>outdir = './'</b></div><div><b>tprnfor = .TRUE.</b></div><div><b>tstress = .TRUE.</b></div><div><b>/</b></div></div><div><div><b>&SYSTEM</b></div><div><b>celldm(1)=15.15713426</b></div><div><b>degauss = 1.00000e-02</b></div><div><b>ecutrho = 500</b></div><div><b>ecutwfc = 78</b></div><div><b>ibrav = 0</b></div><div><b>nat = 48</b></div><div><b>ntyp = 5</b></div><div><b>occupations = 'smearing'</b></div><div><b>smearing = 'gaussian'</b></div><div><b>/</b></div></div><div><div><b>&ELECTRONS</b></div><div><b>conv_thr = 1.00000e-06</b></div><div><b>electron_maxstep = 200</b></div><div><b>mixing_beta = 5.00000e-01</b></div><div><b>startingpot = 'atomic'</b></div><div><b>startingwfc = 'atomic+random'</b></div><div><b>/</b></div></div><div><div><b>K_POINTS {tpiba_b}</b></div><div><b>16</b></div><div><b>gG 20</b></div><div><b>X 20</b></div><div><b>S 20</b></div><div><b>Y 20</b></div><div><b>gG 20</b></div><div><b>Z 20</b></div><div><b>U 20</b></div><div><b>R 20</b></div><div><b>T 20</b></div><div><b>Z 0</b></div><div><b>Y 20</b></div><div><b>T 0</b></div><div><b>U 20</b></div><div><b>X 0</b></div><div><b>S 20</b></div><div><b>R 0</b></div><div><b><br></b></div><div><b>CELL_PARAMETERS {alat=15.15713426}</b></div><div><b> 0.994779578 0.000000000 0.000000000</b></div><div><b> 0.000000000 1.511882432 0.000000000</b></div><div><b> 0.000000000 0.000000000 1.100137286</b></div></div><div><b><br></b></div><div><b>ATOMIC_SPECIES<br></b></div><div><b>.</b></div><div><b>.</b></div><div><b>.</b></div><div><b><br></b></div><div><b>ATOMIC_POSITIONS {angstrom}</b><br></div><div><b>.</b></div><div><b>.</b></div><div><b>.</b></div><div><b><br></b></div><div>It successfully read the cell_parameters for scf calculation with ibrav=0 with similar input structure but giving error (i think, not reading the cell_parameters card) for bands calculation.</div><div><br></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail-m_-6674567464044494582gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
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