[QE-users] CONTCAR to QE-input

[Naseem Hassan]

Dear All !

Would be grateful if somebody can help in converting VASP CONTCAR file to
Quantum Espresso input file. I have already tried using ibrav=0 and ibrav=6
but getting error. I am attaching down below both CONTCAR and my attempted
input file. Kindly point out mistake wherever possible

………………………………………

VASP input file

……………………………………..

Vasp-file

   1.00000000000000

     2.8656953877140658    0.000000   0.00000

     0.000000    2.8656953954702842   0.00000

     0.000000   0.00000   14.5687674940416922

   **   **   **

     5     3     3

Direct

  0.0000192692689512  0.0000193149041301 -0.0253111824898425

  0.5000071502138721  0.5000071328622521  0.0658904911888835

  0.0000006585860885  0.0000005834590312  0.1666816777950017

  0.5000045513131905  0.5000044294604946  0.2674877725929466

  0.0000141020522640  0.0000139458087178  0.3586520540557601

  0.4999949082703968  0.4999943883341108  0.5110114048024905

  0.0000029386433817  0.0000030412347271  0.6666640608352582

  0.5000007705108729  0.5000013733071873  0.8222013593108685

 -0.0000107135629075 -0.0000110927390669  0.5146809763675351

  0.4999845524255632  0.4999846220443415  0.6666859792830676

 -0.0000061006705978 -0.0000056516248497  0.8186883904105440



  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

  0.00000000E+00  0.00000000E+00  0.00000000E+00

…………………………………………….

Quantum Espresso Input File

…………………………………………….

&CONTROL

calculation='vc-relax'

title='zQ'

prefix='zQ'

verbosity='high'

restart_mode='from_scratch'

nstep=1000

iprint=1

tprnfor=.true.

outdir='./'

disk_io='default'

tstress=.true.

pseudo_dir = './'

wf_collect=.true.,

! forc_conv_thr=1.0d-4

! etot_conv_thr=1.0d-5

/

&SYSTEM

ibrav = 6,

celldm(1) = 3,

celldm(3)=  5.2,

nat = 11,

ntyp = 3,

    nspin= 2

ecutwfc = 50.0 ,

ecutrho = 250.0 ,

! input_DFT = 'PBE' ,

occupations = 'smearing' ,

degauss = 0.005 ,

smearing = 'methfessel-paxton' ,

     starting_magnetization(1) = 0.1

     vdw_corr='Grimme-D2'

     lda_plus_u = .true.

     Hubbard_U(1) = 3.0d0

/

&ELECTRONS

electron_maxstep = 100,

! conv_thr = 1.0d-10 ,

mixing_mode = 'plain' ,

! mixing_beta = 0.3d0 ,

/

&IONS

ion_dynamics='bfgs'

! upscale=100

/

&CELL

! press_conv_thr = 0.5D0

! press = 0.D0

! cell_dynamics = 'bfgs',

! cell_dofree = '2Dxy'

! cell_factor = 1.5D0

/

ATOMIC_SPECIES

**      **      **.UPF

**      **      **.UPF

**      **      **.UPF

ATOMIC_POSITIONS    {Angstrom}

**    0.000055    0.000055   14.200015

**    1.432868    1.432868    0.959943

**    0.000000    0.000000    2.428347

**    1.432861    1.432860    3.896967

**    0.000040    0.000040    5.225119

**    1.432833    1.432832    7.444807

**    0.000008    0.000009    9.712474

**    1.432850    1.432852   11.978460

**   -0.000031   -0.000032    7.498268

**    1.432804    1.432804    9.712793

**   -0.000017   -0.000016   11.927280

K_POINTS automatic

5 5 1 0 0 0


Best Regards

Naseem
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