<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear all,<br>i am trying to study the binding of molecular oxygen to a graphene sheet  by means of spin-unrestricted density-functional calculations.so i need to calculate total energy  of O2 on a graphene sheet. i write this input file, but it dosnt reach answer.<br>what is wrong in this input file?<br><br> &CONTROL <br>                 calculation = 'relax' , <br>                restart_mode = 'from_scratch' , <br>                  outdir='/home/mahdi/Desktop/espresso42/out/relaxgeraphen', <br>                 pseudo_dir =
 '/home/mahdi/Desktop/espresso42/ps', <br>                tprnfor   = .true. <br>                tstress = .true. <br> / <br> &SYSTEM <br>                       ibrav = 4, <br>                    celldm(1) = 9.295562138 , <br>                    celldm(3) = 2, <br>                         nat = 10,
 <br>                        ntyp = 2, <br>                     ecutwfc = 30 , <br>                     ecutrho = 300 ,                       <br>                <br> / <br> &ELECTRONS <br>                  conv_thr = 1.D-6 , <br>                  diago_full_acc = .TRUE., <br> /
 <br>&IONS <br>                 ion_dynamics= 'bfgs' <br>                    upscale  = 100.d0 <br> / <br>ATOMIC_SPECIES <br>C    12.0107    C.lda-paw_kj.UPF <br>O    15.9994    O.lda-paw_kj.UPF <br>ATOMIC_POSITIONS (angstrom) <br>C        0.00                 0.00                 0.00       <br>O        0.00                
 0.1                  3.00      <br>C        1.22975612           2.13000011           0.00      <br>C        1.22975612          -2.13000011           0.00       <br>C        2.45951223           0.                   0.00       <br>C       
 0.00                 1.41999996           0.00       <br>O        0.00                 1.32000005           3.00       <br>C        1.22975612           3.54999995           0.00       <br>C        1.22975612          -0.71000004           0.00      
 <br>C        2.45951223           1.41999996           0.00        <br>K_POINTS {automatic} <br>3 3 3   0  0  0<br><br><br>Mahdi Faqieh nasiri<br>
MSC,<br>
Guilan University,<br>
Rasht, Iran.</td></tr></table><br>