<div dir="ltr"><span class="gmail-msgFragment"><pre>Dear All,<br><br>    I am trying to calculate band structure of hybrid perovskite CH3NH3PbI3.<br></pre><pre><span class="gmail-msgFragment"></span>please suggest me the atomic position of atoms in hybrid perovskite CH3NH3PbI3.<br><br></pre><pre>     I make a file for hybrid perovskite CH3NH3PbI3.<br><br><br> &CONTROL<br>                 calculation = 'scf' ,<br>                      outdir = 'CH3NH3PbCl3' ,<br>                  pseudo_dir = '.' ,<br>                      prefix = 'calc' ,<br>                   verbosity = 'low' ,<br>                     tstress = .false. ,<br>                     tprnfor = .false. ,<br> /<br> &SYSTEM<br>                       ibrav = 6,<br>                     celldm(1) = 16.772175819192d0,<br>                     celldm(3) = 1.427919554d0,<br>                         nat = 48,<br>                        ntyp = 5,<br>                     ecutwfc = 30 ,<br>                     ecutrho = 300 ,<br>                   input_dft = 'lda' ,<br>                 <br> /<br> &ELECTRONS<br>                    conv_thr = 1d-06 ,<br>                 mixing_mode = 'plain' ,<br>                 mixing_beta = 0.700d0 ,<br>             diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>   Cl   35.45300  Cl.pz-n-rrkjus_psl.0.1.UPF <br>   Pb  207.20000  Pb.pz-dn-rrkjus_psl.0.2.2.UPF <br>    C   12.01000  C.pz-n-rrkjus_psl.0.1.UPF <br>    N   14.00670  N.pz-n-rrkjus_psl.0.1.UPF <br>    H    1.00794  H.pz-rrkjus_psl.0.1.UPF <br>ATOMIC_POSITIONS {crystal}<br>   Pb      0.937020143   -1.381620552    2.098848798    <br>   Cl      3.211929739    0.317599239    1.844273817    <br>   Cl      2.699872755    1.301845443   -3.305788426    <br>   Pb      0.964431461   -1.008900183   -3.532207636    <br>   Cl     -0.489754419   -3.511397613   -3.633088932    <br>   Cl      1.034885395   -1.534215680   -0.759835038    <br>   Cl      1.409893953   -1.285797523    4.938867114    <br>   Cl     -1.132155996    0.537298685    2.399452065    <br>   Pb     -3.080944681    2.580388321    2.231991058    <br>   Cl     -3.279652103    3.073405815    5.085611211    <br>   Cl      2.703232904   -3.640473759    2.225540867    <br>   Cl      3.347432086   -2.614462807   -3.350845770    <br>   Cl     -1.134693736   -3.338622116    2.539171237    <br>   Cl     -1.378510211    0.684905164   -3.215713026    <br>   Pb     -2.973784309    3.022014726   -3.468219920    <br>   Cl     -3.189002236    2.822985615   -0.579682726    <br>    C      1.011249439    2.100007146    4.846637634    <br>    N      0.768103727    3.569701583    4.900244063    <br>    H      1.391401901    1.843649875    3.850768134    <br>    H      1.746556583    1.834665268    5.616021108    <br>    H      0.062189194    1.581313485    5.022904990    <br>    H      0.406354704    3.873014073    5.836799757    <br>    H      1.632027238    4.102254012    4.702229080    <br>    H      0.072765972    3.875031075    4.176030363    <br>    C      5.346104178   -0.892597492    5.376031513    <br>    N      4.556882827   -1.662165641    4.369176663    <br>    H      5.057137431   -1.239196765    6.374216016    <br>    H      6.413413086   -1.069268376    5.196888416    <br>    H      5.117813950    0.175515396    5.266776856    <br>    H      4.771458453   -1.350482932    3.407072251    <br>    H      4.746496105   -2.685664408    4.434941757    <br>    H      3.528634541   -1.528108529    4.524757283    <br>    C      0.602056880    2.494670338   -0.198488995    <br>    N      1.599120434    3.253212641   -1.010040233    <br>    N      4.494548212   -0.640988937   -1.050826182    <br>    C      5.452038014   -1.591220629   -0.416658882    <br>    H      1.019923491    1.507847799    0.035942296    <br>    H      0.405831256    3.047246714    0.727770443    <br>    H     -0.320919033    2.386376409   -0.780236952    <br>    H      1.299347740    4.237973746   -1.174416380    <br>    H      2.528500760    3.284664511   -0.540992123    <br>    H      1.765769882    2.779408882   -1.926239918    <br>    H      4.889643075   -2.438266266   -0.008625119    <br>    H      6.159405961   -1.941750558   -1.177483464    <br>    H      5.987760207   -1.066352016    0.382960466    <br>    H      5.004402403    0.128660156   -1.526288120    <br>    H      3.934931011   -1.136283995   -1.781604973    <br>    H      3.860276085   -0.233082640   -0.332648827    <br>K_POINTS {automatic} <br>  8 8 8   0 0 0 <br>   <br><br></pre><pre>  is this correct or not?<br>       <br></pre><pre>       Best wishes .<br></pre><pre><span class="gmail-msgFragment"></span></pre></span></div>