<P>I am working with parent compound LaOFeAs and want to calculate scf calculation for doping F in place of O (LaO1-xFxFeAs). How can I make the input file for this purpose. Input file for parent compound is given below.</P><P>&CONTROL<BR></P>                 calculation = 'scf' ,<BR>                restart_mode = 'from_scratch' ,<BR>                      outdir = '/root/temp/' ,<BR>                  pseudo_dir = '/root/espresso-4.0.5/pseudo/' ,<BR>                      prefix = 'LaOFeAs' ,<BR> /<BR> &SYSTEM<BR>                       ibrav = 6,<BR>                   celldm(1) = 7.620676376,<BR>                   celldm(3) = 2.167568466,<BR>                         nat = 8,<BR>                        ntyp = 4,<BR>                     ecutwfc = 50.0 ,<BR>                     ecutrho = 400.0 ,<BR>                 occupations = 'smearing' ,<BR>                     degauss = 0.01 ,<BR>                    smearing = 'gaussian' ,<BR>                       n
 spin = 1 ,<BR>                  lda_plus_u = .false. ,<BR> /<BR> &ELECTRONS<BR>            electron_maxstep = 200,<BR>                    conv_thr = 1.D-8 ,<BR>                 mixing_beta = 0.7 ,<BR>             diagonalization = 'cg' ,<BR>              diago_thr_init = 1.D-2 ,<BR> /<BR>ATOMIC_SPECIES<BR>    O   15.99940  O.pbe-rrkjus.UPF <BR>   Fe   55.84700  Fe.pbe-nd-rrkjus.UPF <BR>   As   74.92162  As.pbe-n-van.UPF <BR>   La  138.90550  La.pbe-nsp-van.UPF <BR>ATOMIC_POSITIONS crystal <BR>    O      0.750000000    0.250000000    0.000000000    <BR>    O      0.250000000    0.750000000    0.000000000    <BR>   Fe      0.750000000    0.250000000    0.500000000    <BR>   Fe      0.250000000    0.750000000    0.500000000    <BR>   As      0.250000000    0.250000000    0.651660000    <BR>   As      0.750000000    0.750000000    0.348340000    <BR>   La      0.250000000    0.250000000    0.141340000    <BR>   La      0.750000000    0.750000
 000    0.858660000    <BR>K_POINTS automatic <BR>  6 6 3   0 0 0 <BR><BR><BR><br><br><div style="border-top:1px dashed #ccc; border-bottom:1px dashed #ccc; padding:5px;"><a href="http://mail.in.com/mails/new_reg.php?utm_source=invite&utm_medium=outgoing" style="font:13px arial; color:#1E56A1; text-decoration:none;">Dear <b>pw_forum!</b> Get Yourself a cool, short <b>@in.com</b> Email ID now!</a></div>