Dear Venkataramana,
apart from the tips Pietro gave it is clear to me that you get differences
between QE and VASP. You're not using the same XC functional. PW91 and PBE
are not the same and as far as I remember they differ more for stuff like
surfaces or "reaction" barriers... Just search for papers which compare
these 2 functionals.
Regards
Thomas
Zitat von Venkataramana Imandi <[email protected]>:
Dear QE users,
Simulation cell parameters are same in the VASP and QE. In both cases,
simulation started from the same input structure.
I am using 6.2.1 version of QE.
QE: I used the BFGS for geometry optimization, Davidson diagonalization for
electronic scf and Pt(Pt.pbe-nd-rrkjus.UPF), O(O.pbe-rrkjus.UPF).
VASP: I used RMM-DIIS for geometry optimization, Davidson diagaonalization
or cg for electronic scf and Pt(PW91-ultrasoft), O(PW91-ultrasoft).
For information,
I obtained all O_ad(O-adsorption) sites(top,bridge,hcp and fcc) on
pt-surface in the VASP. In VASP, I found interlayer spacing(3rd and 2nd
layer difference) varied +0.02 to +0.03 angstroms compared to initial
structure.
But in QE, I obtained all O_ad sites except bridge site on Pt-surface.
In QE, I found interlayer spacing(3rd and 2nd layer difference) varied
+0.05 angstroms more compared to initital structure.
Thus, I found more relaxed structure in QE compared to VASP.
Any suggestions are greatly appreciated.
My input file as follow.
&control
calculation='relax'
restart_mode='from_scratch',
pseudo_dir = '/home2/oth/ch18ipf01/pseudopotential2/',
prefix='pto'
tprnfor = .true.,
nstep = 200
/
&system
ibrav=0,
nat=49,
ntyp=2,
! nspin = 2,
! starting_magnetization(1)=0.7,
ecutwfc = 32.0,
ecutrho = 320.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-6
mixing_beta = 0.3
electron_maxstep = 1000
/
&ions
ion_dynamics='bfgs',
/
ATOMIC_SPECIES
Pt 195.084 Pt.pbe-nd-rrkjus.UPF
O 15.999 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
O 4.83670 3.24076 9.895064 1 1 1
Pt 7.7079 5.67952 7.91015 1 1 1
Pt 6.36297 8.19933 7.98784 1 1 1
Pt 4.91919 6.00109 8.19464 1 1 1
Pt 3.48056 8.20502 7.98339 1 1 1
Pt 2.13171 5.68297 7.90776 1 1 1
Pt 0.69985 8.11366 7.9477 1 1 1
Pt 7.78611 0.73129 7.94675 1 1 1
Pt 6.42371 3.08952 8.08857 1 1 1
Pt 4.92315 0.76409 7.92858 1 1 1
Pt 3.41889 3.09455 8.08213 1 1 1
Pt 2.05589 0.73846 7.94323 1 1 1
Pt 0.69979 3.32663 7.96547 1 1 1
Pt 6.29321 4.95311 5.73597 1 1 1
Pt 7.73513 7.49799 5.63702 1 1 1
Pt 3.54425 4.96152 5.72897 1 1 1
Pt 4.92162 7.32106 5.7753 1 1 1
Pt 0.69791 5.10582 5.63088 1 1 1
Pt 2.10707 7.50605 5.63432 1 1 1
Pt 6.32478 0.10848 5.63611 1 1 1
Pt 7.70985 2.61906 5.72581 1 1 1
Pt 3.51897 0.11648 5.63414 1 1 1
Pt 4.92144 2.53817 5.67277 1 1 1
Pt 0.69984 0.23217 5.59048 1 1 1
Pt 2.13138 2.62752 5.72184 1 1 1
Pt 6.32344 6.78474 3.44718 1 1 1
Pt 7.7339 9.3212 3.38713 1 1 1
Pt 3.51851 6.7929 3.44491 1 1 1
Pt 4.9219 9.19308 3.42498 1 1 1
Pt 0.6991 6.90045 3.3778 1 1 1
Pt 2.10972 9.32712 3.38533 1 1 1
Pt 6.33835 1.94543 3.42008 1 1 1
Pt 7.72421 4.42937 3.42142 1 1 1
Pt 3.50426 1.95276 3.41781 1 1 1
Pt 4.92063 4.34401 3.43929 1 1 1
Pt 0.6992 2.09004 3.40181 1 1 1
Pt 2.11503 4.43554 3.41785 1 1 1
Pt 7.73571 6.2569 1.1 0 0 0
Pt 6.32857 8.69414 1.1 0 0 0
Pt 4.92143 6.2569 1.1 0 0 0
Pt 3.51428 8.69414 1.1 0 0 0
Pt 2.10714 6.2569 1.1 0 0 0
Pt 0.7 8.69414 1.1 0 0 0
Pt 7.73571 1.38241 1.1 0 0 0
Pt 6.32857 3.81966 1.1 0 0 0
Pt 4.92143 1.38241 1.1 0 0 0
Pt 3.51428 3.81966 1.1 0 0 0
Pt 2.10714 1.38241 1.1 0 0 0
Pt 0.7 3.81966 1.1 0 0 0
K_POINTS {automatic}
2 2 1 0 0 0
CELL_PARAMETERS {angstrom}
8.4428549700000008 0.0000000000000000 0.0000000000000000
0.0000000000000000 9.7489691799999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 19.1916000000000011
With best regards
Venkataramana Imandi
Postdoctoral fellow
IIT Madras, India.
--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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