<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear all,<div>im working on a monoclinic structure, but when i run the <file>.win with pw2wan90.x it complains, as you can see below:</div><div><br></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Something wrong! </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> rlatt(i,j) = -0.16527961421793574 at(i,j)= -0.16416004900054443 </div></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px;">i know that it is necessary to use the output QE file for the definition of the unit_cell_cart in Wannier90, and switch to Ang or Borh as i prefer, but being the monoclinic structure (space group P21/c ) a little bit complex than the common used in the tutorials, how many significant digits should i have to use in the definition of the third vector?</div><div style="margin: 0px;">I attach the output file for being clear and let you suggest to me how to fix this issue.</div><div style="margin: 0px;"><br></div><div style="margin: 0px;"><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> bravais-lattice index = -12</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> lattice parameter (alat) = 9.7185 a.u.</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> unit-cell volume = 946.7127 (a.u.)^3</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> number of atoms/cell = 12</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> number of atomic types = 2</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> number of electrons = 96.00</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> number of Kohn-Sham states= 60</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> kinetic-energy cutoff = 30.0000 Ry</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> charge density cutoff = 300.0000 Ry</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> celldm(1)= 9.718484 celldm(2)= 1.011842 celldm(3)= 1.032453</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> celldm(4)= 0.000000 celldm(5)= -0.159000 celldm(6)= 0.000000</div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> crystal axes: (cart. coord. in units of alat)</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> a(1) = ( 1.000000 0.000000 0.000000 ) </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> a(2) = ( 0.000000 1.011842 0.000000 ) </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> a(3) = ( -0.164160 0.000000 1.019319 )</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px;">Best,</div><div style="margin: 0px;">Tommaso Francese</div><div style="margin: 0px;">Universitą Cą Foscari di Venezia</div></div></body></html>