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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