DFT_Tutorial/Tutorials_QE/Tutorial-3/Exercise-2/Si.supercell_2.in at main · Indranil2020/DFT_Tutorial · GitHub

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&CONTROL
  		calculation = 'scf' ,
  		     outdir = './' ,
  		     prefix = 'SCF' ,
  		 pseudo_dir = '/opt/home/guest1/upf_files' ,
  		  verbosity = 'low' ,  ! You can use high also to get more informations in the output file.
	      etot_conv_thr = 1.0D-4 ,
/

&SYSTEM
  		      ibrav = 6 ,
                  celldm(1) = 10.2629136099 ,
                  celldm(3) = 2.00000000000 ,
  		        nat = 16 ,
  		       ntyp = 1 ,
  		    ecutwfc = 35 ,
                    ecutrho = 140 ,
  		occupations = 'smearing' ,
                   smearing = 'fermi-dirac' ,
                    degauss = 3.6d-3 ,
/

&ELECTRONS
  		   conv_thr = 1d-6 ,
		mixing_mode = 'plain' ,
  		mixing_beta = 0.7d0 ,
	    diagonalization = 'david' ,
/

ATOMIC_SPECIES
  Si 28.085500d0 Si.pbe-n-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS {crystal}
  Si   0.250   0.250   0.125
  Si   0.250   0.250   0.625
  Si   0.250   0.750   0.375
  Si   0.250   0.750   0.875
  Si   0.750   0.750   0.125
  Si   0.750   0.750   0.625
  Si   0.500   0.000   0.250
  Si   0.500   0.000   0.750
  Si   0.750   0.250   0.375
  Si   0.750   0.250   0.875
  Si   0.500   0.500   0.000
  Si   0.500   0.500   0.500
  Si   0.000   0.000   0.000
  Si   0.000   0.000   0.500
  Si   0.000   0.500   0.250
  Si   0.000   0.500   0.750

K_POINTS {automatic}
  6 6 3 1 1 1