[Pw_forum] Graphene band structure

[Mahdi Faqieh nasiri]

Dear all,
I'm trying to draw Graphene band structure.
 i write this input file, but it dosnt reach answer.
what is wrong in this input file?

 

 

&CONTROL

                
calculation = 'scf' ,

               
restart_mode = 'from_scratch' ,

               
etot_conv_thr = 1.0E-6  , 

              
forc_conv_thr = 1.0D-6 ,

      
outdir='/home/mahdi/Desktop/Work/Graphene/Graphene2Atomi/3',

       pseudo_dir =
'/home/mahdi/Desktop/Work/Graphene/Pseudo',         

               
tprnfor   = .true.

               
tstress = .true.

   /

    &SYSTEM

                      
ibrav = 4,

                   
celldm(1) = 4.647804023,

                    celldm(3) = 6 ,

                        
nat = 2,

                       
ntyp = 1,

                    
ecutwfc = 50 ,

                    
ecutrho = 500 ,                      


                
occupations = 'smearing' ,

                
degauss= 0.01 ,

                
smearing= 'gaussian',

 /

 &ELECTRONS

                 
conv_thr = 1.D-6 , 

 /

ATOMIC_SPECIES

C    12.0107    C.pbe-van_bm.UPF

ATOMIC_POSITIONS (angstrom)

C        0.0             0.0              0.0        

C        1.2306          0.71048725       0.0        

 

K_POINTS {automatic}

20   20   1       
0   0   0    


Mahdi Faghih nasiri

MSC,

Guilan University,

Rasht, Iran.
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