Dear Saif Ullah,
(Next time with your affiliation, please)
I wonder why you have commented out the spin polarisation; did you do
the same witht eh other codes? Since your system is neutral, it looks to
me as if your system would have an odd number of electrons, but the spin
polarisation is not accounted for. Did you check that your energies are
well converged, considering that you are performing calculations
with 'vc-relax'?
Greetings from Sunny Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Wed, 4 Oct 2017, Saif Ullah wrote:
Dear QE users,
I'm trying to reproduce the Li adsorbed graphene with DFT-D2 using QE. The
adsorption energy is very much underestimated (-0.66 eV/Li) as
compared to the values found in the literature. My SIESTA vdW-DF/DZP value is
-1.11 eV/Li, pretty much in agreement with the literature. I have
used different cutoff values with different pseudopotentials. I don't know
where is the problem. Following is one of my inputs. Need your
suggestions, please. Thanks
&CONTROL
calculation='vc-relax',
outdir='.',
prefix='calc',
pseudo_dir='.',
verbosity='high',
tstress=.true.
tprnfor=.true.
etot_conv_thr=1.0D-4
forc_conv_thr=1.D-3
wf_collect=.true.
nstep=1000
/
&SYSTEM
ibrav=0,
nat=51,
ntyp=2,
ecutwfc=40,
ecutrho=320,
input_dft='PBE',
occupations='smearing',
smearing='mp',
degauss=0.01d0,
vdw_corr='Grimme-D2',
! nspin=2,
! starting_magnetization(1)=0.7
! starting_magnetization(2)=0.6
/
&ELECTRONS
diagonalization='cg',
conv_thr=1d-08,
mixing_mode='local-TF',
mixing_beta=0.500d0,
electron_maxstep=2000
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics = 'bfgs' ,
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
C 12.010700d0 C.pbe-van_ak.UPF
Li 6.941000d0 Li.pbe-n-van.UPF
CELL_PARAMETERS (angstrom)
12.353060724 0.000889035 -0.201450000
-6.175669462 10.698563666 0.201310000
-0.000049454 0.000028549 20.000000000
ATOMIC_POSITIONS (angstrom)
C -0.123777599 0.044352021 0.750813339
C 2.347139643 0.044536664 0.710530839
C 4.816959818 0.046608474 0.671588196
C 7.288030852 0.047974520 0.631371477
C 9.759254756 0.046949526 0.590970165
C -1.361324273 2.182837743 0.784592128
C 1.111661447 2.176898866 0.738849472
C 3.584693057 2.183131578 0.703985603
C 6.053702309 2.186196980 0.671658550
C 8.522771292 2.186413475 0.631364175
C -2.598243992 4.325485482 0.824910219
C -0.131078480 4.322022349 0.764237921
C 2.354133011 4.322141066 0.723759919
C 4.821870209 4.325914119 0.703967494
C 7.288439627 4.327051393 0.671562970
C -3.831089225 6.466525503 0.871657296
C -1.366959478 6.470638409 0.819586551
C 1.111648295 6.474564682 0.764205441
C 3.590771165 6.470877940 0.738791095
C 6.055337825 6.467163164 0.710460311
C -5.064123742 8.605360424 0.914570582
C -2.595447017 8.606844025 0.871611006
C -0.124940436 8.609595937 0.824824937
C 2.349153535 8.609719150 0.784488796
C 4.820054590 8.607291549 0.750697179
C -0.125510159 1.469181337 0.757732918
C 2.348583973 1.469399905 0.717413261
C 4.819499832 1.472058312 0.683659878
C 7.288388407 1.473415839 0.646082581
C 9.757057163 1.472349661 0.603098319
C -1.367183927 3.608059861 0.792700719
C 1.111411672 3.604765482 0.737260404
C 3.590550668 3.608523771 0.711920217
C 6.055141240 3.612373570 0.683651546
C 8.521773207 3.612481509 0.643390074
C -2.598108408 5.752895502 0.838312859
C -0.130966528 5.757101185 0.777712574
C 2.354245670 5.757343547 0.737229826
C 4.822007602 5.753541812 0.717366687
C 7.288591341 5.752608946 0.684948021
C -3.829804361 7.892507839 0.886438561
C -1.360854441 7.895696352 0.838263118
C 1.112121068 7.902104754 0.792620096
C 3.585162055 7.896134775 0.757637017
C 6.054187493 7.893269674 0.725270353
C 1.111459010 -0.667769729 0.725378109
C 3.582681447 -0.666400412 0.685002360
C 6.052708940 -0.664305301 0.643406933
C 8.523624623 -0.664119335 0.603107212
C 10.993446884 -0.665855193 0.564139854
Li 1.142006551 5.022080560 2.622103194
K_POINTS automatic
6 6 1 0 0 0
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