[QE-users] CONTCAR to QE-input

[José C. Conesa]

Dear Naseem Hassan,

If you specify cell dimensions with celldm(*), the units are a.u., not 
angstroms, independently from the units (which probably should not be 
inserted in curly brackets) used in ATOMIC_POSITIONS. Note also that if 
you specify ATOMIC_POSITIONS crystal you do not need to convert the data 
from the CONTCAR coordinates. On the other hand, if you write ibrav=0 
the cell dimensions must be given with keyword CELL_PARAMETERS, not with 
celldm(*).

JC Conesa

El 16/02/2019 a las 14:53, Naseem Hassan escribió:
>
> 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
>
> 2.86569538771406580.0000000.00000
>
> 0.0000002.86569539547028420.00000
>
> 0.0000000.0000014.5687674940416922
>
> ******
>
> 533
>
> Direct
>
> 0.00001926926895120.0000193149041301 -0.0253111824898425
>
> 0.50000715021387210.50000713286225210.0658904911888835
>
> 0.00000065858608850.00000058345903120.1666816777950017
>
> 0.50000455131319050.50000442946049460.2674877725929466
>
> 0.00001410205226400.00001394580871780.3586520540557601
>
> 0.49999490827039680.49999438833411080.5110114048024905
>
> 0.00000293864338170.00000304123472710.6666640608352582
>
> 0.50000077051087290.50000137330718730.8222013593108685
>
> -0.0000107135629075 -0.00001109273906690.5146809763675351
>
> 0.49998455242556320.49998462204434150.6666859792830676
>
> -0.0000061006705978 -0.00000565162484970.8186883904105440
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+00
>
> 0.00000000E+000.00000000E+000.00000000E+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}
>
> **0.0000550.00005514.200015
>
> **1.4328681.4328680.959943
>
> **0.0000000.0000002.428347
>
> **1.4328611.4328603.896967
>
> **0.0000400.0000405.225119
>
> **1.4328331.4328327.444807
>
> **0.0000080.0000099.712474
>
> **1.4328501.43285211.978460
>
> **-0.000031-0.0000327.498268
>
> **1.4328041.4328049.712793
>
> **-0.000017-0.00001611.927280
>
> K_POINTS automatic
>
> 5 5 1 0 0 0
>
>
> Best Regards
>
> Naseem
>
>
>
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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



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