 &control
    calculation='scf'
    restart_mode='from_scratch'
    prefix='graphene'
    outdir='/home/shishir/t'
    pseudo_dir = '/home/shishir/pseudo',
    tstress=.true.
    tprnfor=.true.
    verbosity='high'
    forc_conv_thr=1.0d-3
    etot_conv_thr=1.0d-4
 /
 &SYSTEM
 ibrav=4
 celldm(1)=18.6
 celldm(3)=1.8
 nat=32
 ntyp=2
 ecutwfc=35.0
 ecutrho=350.0
 occupations='smearing'
 smearing='mv'
 degauss=0.002
 /
 &ELECTRONS
 diagonalization='david'
 mixing_mode='plain'
 electron_maxstep = 100,
 conv_thr = 1.0D-8,
 mixing_beta=0.6
 /
 &IONS
 ion_dynamics ='bfgs'
 /
 ATOMIC_SPECIES
 C   12.011  C.pbe-rrkjus.UPF
 Ta 180.948 Ta.pbe-spn-rrkjus_psl.0.2.UPF

ATOMIC_POSITIONS (angstrom)
C       -0.009521535   0.013059607   0.000000000
C        1.208179568   0.649516979   0.000000000
C        2.465155140  -0.019585079   0.000000000
C        3.722770217   0.648800518   0.000000000
C       -1.229993447   2.132933053   0.000000000
C       -0.019899373   2.832338121   0.000000000
C        1.184257068   2.021068795   0.000000000
C        2.465984246   2.458172561   0.000000000
C       -2.457014930   4.249975950   0.000000000
C       -1.297695694   4.987258414   0.000000000
C       -0.122194880   4.280536067   0.000000000
C        0.897724780   5.171008137   0.000000000
C       -3.666011788   6.409817296   0.000000000
C       -2.457151779   7.108349366   0.000000000
C       -1.248218511   6.410335227   0.000000000
C        4.940608670   0.012824017   0.000000000
C        6.160048776   0.716234326   0.000000000
C        7.387105990   0.009417692   0.000000000
C        8.614139005   0.716638517   0.000000000
C        3.747330719   2.020113454   0.000000000
C        4.950978311   2.831122708   0.000000000
C        6.161585789   2.132393382   0.000000000
C        7.386864103   2.842189719   0.000000000
Ta       2.464145643   4.266807895   0.000000000
C        4.030706057   5.170388585   0.000000000
C        5.050652136   4.279319245   0.000000000
C        6.225824600   4.986517890   0.000000000
C        1.159755461   6.499238116   0.000000000
C        2.464897901   7.135658116   0.000000000
C        3.769431018   6.498991360   0.000000000
C        4.969081239   7.164259780   0.000000000
C       -0.039917998   7.164303896   0.000000000

 K_POINTS {automatic}
 4 4 1 0 0 0
