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
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766
---
El software de antivirus Avast ha analizado este correo electrónico en busca de
virus.
https://www.avast.com/antivirus
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
