[Pw_forum] Bad energetic of Li adsorbed graphene by DFT-D2 using QE
Saif Ullah
kiterunner7 at gmail.com
Wed Oct 4 22:20:31 CEST 2017
Thanks for the response. I have used different values of
ecutwfc/ecutrho taken from the literature (30, 35, 40, 60) with different
types of pseudopotentials available. With paw pps, the adsorption energy is
overestimated while with ultrasoft, it is underestimated. I have used
vc-relax as well as relax. The adsorption of Li on graphene results in a
non-magnetic solution as per vasp, siesta, gaussian, and qe. Initially, I
have used spinfull calculations with qe, but the final result is a non
magnetic one therefore, after that, i used spinless calculations. I don't
know what to do. I have also tried the methodology of this paper having
DOI: 10.1021/acs.jpcc.6b05458
Regards from Brazil
Saif
Department of physics, UFJF, Brazil
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On Wed, Oct 4, 2017 at 1:53 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:
>
> 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 / Ari.P.Seitsonen at iki.fi / 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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