<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div style="" class=""><br style=""></div><div style="" class=""><span style="" class="">Dear All,<br class="" style=""></span></div><br style="" class="">Can anyone please help me out with how to calculate the bulk modulus and eigenvalue gap for an orthorhombic LaFeO3 system?<br style="" class=""><br style="" class=""><div style="" class="">Below is a sample input file for GGA calculations.<br style="" class=""><br style="" class=""><br style="" class="">&CONTROL<br style="" class=""> title = 'Lanthanum iron trioxide' ,<br style="" class=""> calculation = 'relax' ,<br style="" class=""> restart_mode = 'from_scratch' ,<br style="" class=""> outdir =
'./tmp' ,<br style="" class=""> pseudo_dir =
'/home/mmc1/Isaac/Database/pseudo' ,<br style="" class=""> prefix = 'LaFeO3'<br style="" class=""> tstress = .true. ,<br style="" class=""> tprnfor = .true. ,<br style="" class="">/<br style="" class=""> &SYSTEM<br style="" class=""> ibrav = 0,<br style="" class=""> celldm(1) = 1.88972599,<br style="" class=""> nat = 20,<br style="" class=""> ntyp = 3,<br style="" class=""> ecutwfc = 30,<br style="" class=""> ecutrho = 180,<br style="" class=""> occupations='smearing',<br style="" class=""> smearing='fermi-dirac',<br style=""
class=""> degauss=0.003,<br style="" class=""> nbnd=100<br style="" class="">/<br style="" class=""> &ELECTRONS<br style="" class=""> conv_thr = 1.0D-8<br style="" class=""> mixing_beta = 0.2,<br style="" class="">/<br style="" class=""> &IONS<br style="" class="">/<br style="" class="">ATOMIC_SPECIES<br style="" class="">La 138.90547 La.pbe-nsp-van.UPF<br style="" class="">Fe 55.845 Fe.pbe-sp-van.UPF<br style="" class="">O 15.9994 O.pbe-van_ak.UPF<br style="" class="">ATOMIC_POSITIONS (alat)<br style="" class="">La 5.480309665 0.240974213 2.040583541<br style="" class="">La 2.768580041
2.623415748 5.871909024<br style="" class="">La 0.125929758 5.328725697 5.872278092<br style="" class="">La 2.837062337 2.943777597 2.040321457<br style="" class="">Fe 2.804119670 0.079259434 0.124381100<br style="" class="">Fe 0.090161931 2.784629928 0.124464594<br style="" class="">Fe 0.090550476 2.784069791 3.956344867<br style="" class="">Fe 2.803512286 0.078896836 3.956649267<br style="" class="">O 0.492683961 2.719063162 2.041034007<br style="" class="">O
3.990006659 1.601358679 0.430113049<br style="" class="">O 1.278655713 1.263534852 7.483004364<br style="" class="">O 3.206366832 0.147913800 5.871811421<br style="" class="">O 1.290286247 1.275121803 4.267479060<br style="" class="">O 4.000940819 1.590141810 3.643839813<br style="" class="">O 5.110886402 2.849632874 5.871855372<br style="" class="">O 1.617801792 3.965799341 7.482269624<br style="" class="">O 2.400959061 0.015175342 2.040634351<br style=""
class="">O 4.328177504 4.304566127 0.429427065<br style="" class="">O 4.316249537 4.292779400 3.644375279<br style="" class="">O 1.606159309 3.977563566 4.268124653<br style="" class="">K_POINTS automatic<br style="" class=""> 4 4 3 0 0 0<br style="" class="">CELL_PARAMETERS<br style="" class=""> 5.422746787 0.000196915 0.000005859<br style="" class=""> 0.000111067 5.406209313 0.000076704<br style="" class=""> 0.000005694 -0.000077752 7.660061950<br style=""
class=""> <br style="" class=""></div> <br style="" class="">Thanks<br style="" class=""><br><br><br style="" class=""><br style="" class="">....<br style="" class="">Isaac Wiafe Boateng<br style="" class=""><br></div></body></html>