[Pw_forum] Oxygen adsorption on graphene

[Mahdi Faqieh nasiri]

Dear all,
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.
what is wrong in this input file?

 &CONTROL 
                 calculation = 'relax' , 
                restart_mode = 'from_scratch' , 
                  outdir='/home/mahdi/Desktop/espresso42/out/relaxgeraphen', 
                 pseudo_dir = '/home/mahdi/Desktop/espresso42/ps', 
                tprnfor   = .true. 
                tstress = .true. 
 / 
 &SYSTEM 
                       ibrav = 4, 
                    celldm(1) = 9.295562138 , 
                    celldm(3) = 2, 
                         nat = 10, 
                        ntyp = 2, 
                     ecutwfc = 30 , 
                     ecutrho = 300 ,                       
                
 / 
 &ELECTRONS 
                  conv_thr = 1.D-6 , 
                  diago_full_acc = .TRUE., 
 / 
&IONS 
                 ion_dynamics= 'bfgs' 
                    upscale  = 100.d0 
 / 
ATOMIC_SPECIES 
C    12.0107    C.lda-paw_kj.UPF 
O    15.9994    O.lda-paw_kj.UPF 
ATOMIC_POSITIONS (angstrom) 
C        0.00                 0.00                 0.00       
O        0.00                 0.1                  3.00      
C        1.22975612           2.13000011           0.00      
C        1.22975612          -2.13000011           0.00       
C        2.45951223           0.                   0.00       
C        0.00                 1.41999996           0.00       
O        0.00                 1.32000005           3.00       
C        1.22975612           3.54999995           0.00       
C        1.22975612          -0.71000004           0.00       
C        2.45951223           1.41999996           0.00        
K_POINTS {automatic} 
3 3 3   0  0  0


Mahdi Faqieh nasiri

MSC,

Guilan University,

Rasht, Iran.


      
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