<div dir="ltr"><div>hi <br><br></div>I am running the Si example given in PWgui-6.1. When I give space group 227 and atomic position 0 0 0 then Xcrysden is showing Simple FCC structure of Si while withoutspace group number the original file is showing diamond structure in xcrysden. Also the calculated energy is different. I am giving here the input file for crystal_sg. Kindly suggest the corrections to reproduce the results<br>i<br>Silicon<br> &CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = '/cygdrive/d/ESPRESSO-6.1/qe-6.1/PWgui-6.1/TMP/' ,<br>                  pseudo_dir = '/cygdrive/d/AA_QE_Si/pseudo Si/' ,<br>                      prefix = 'silicon' ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 2,<br>                   celldm(1) = 10.20,<br>                         nat = 1,<br>                        ntyp = 1,<br>                     ecutwfc = 18.0 ,<br>                     ecutrho = 72.0 ,<br>                 space_group = 227 ,<br>               origin_choice = 2 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0d-8 ,<br>                 mixing_mode = 'plain' ,<br>                 mixing_beta = 0.7 ,<br> /<br>ATOMIC_SPECIES<br>   Si   28.08600  Si.pbe-rrkj.UPF <br>ATOMIC_POSITIONS crystal_sg <br>   Si      0.000000000    0.000000000    0.000000000    0  0  0 <br>K_POINTS <br>10 <br>   0.125000000    0.125000000    0.125000000      1.000000000 <br>   0.125000000    0.125000000    0.375000000      3.000000000 <br>   0.125000000    0.125000000    0.625000000      3.000000000 <br>   0.125000000    0.125000000    0.875000000      3.000000000 <br>   0.125000000    0.375000000    0.375000000      3.000000000 <br>   0.125000000    0.375000000    0.625000000      6.000000000 <br>   0.125000000    0.375000000    0.875000000      6.000000000 <br>   0.125000000    0.625000000    0.625000000      3.000000000 <br>   0.375000000    0.375000000    0.375000000      1.000000000 <br>   0.375000000    0.375000000    0.625000000      3.000000000 <br><div><div><div>-- <br><div class="gmail_signature"><br><br></div><div class="gmail_signature">thanks and regards<br></div><div class="gmail_signature"><span style="font-family:verdana,sans-serif;color:rgb(0,0,0)"></span></div>
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