<div dir="ltr">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 <div><br></div><div>Regards from Brazil</div><div>Saif</div><div>Department of physics, UFJF, Brazil </div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</table><a href="#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Oct 4, 2017 at 1:53 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Saif Ullah,<br>
<br>
(Next time with your affiliation, please)<br>
<br>
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'?<br>
<br>
Greetings from Sunny Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : <a href="tel:%2B33%20789%2037%2024%2025" value="+33789372425" target="_blank">+33 789 37 24 25</a> (CH) : <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a><div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Wed, 4 Oct 2017, Saif Ullah wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear QE users,<br>
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<br>
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<br>
used different cutoff values with different pseudopotentials. I don't know where is the problem. Following is one of my inputs. Need your<br>
suggestions, please. Thanks<br>
<br>
&CONTROL<br>
calculation='vc-relax',<br>
outdir='.',<br>
prefix='calc',<br>
pseudo_dir='.',<br>
verbosity='high',<br>
tstress=.true.<br>
tprnfor=.true.<br>
etot_conv_thr=1.0D-4<br>
forc_conv_thr=1.D-3<br>
wf_collect=.true.<br>
nstep=1000<br>
/<br>
<br>
&SYSTEM<br>
ibrav=0,<br>
nat=51,<br>
ntyp=2,<br>
ecutwfc=40,<br>
ecutrho=320,<br>
input_dft='PBE',<br>
occupations='smearing',<br>
smearing='mp',<br>
degauss=0.01d0,<br>
vdw_corr='Grimme-D2',<br>
! nspin=2,<br>
! starting_magnetization(1)=0.7<br>
! starting_magnetization(2)=0.6<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization='cg',<br>
conv_thr=1d-08,<br>
mixing_mode='local-TF',<br>
mixing_beta=0.500d0,<br>
electron_maxstep=2000<br>
/<br>
&IONS<br>
ion_dynamics='bfgs'<br>
/<br>
&CELL<br>
cell_dynamics = 'bfgs' ,<br>
cell_dofree='2Dxy'<br>
/<br>
ATOMIC_SPECIES<br>
C 12.010700d0 C.pbe-van_ak.UPF<br>
Li 6.941000d0 Li.pbe-n-van.UPF <br>
CELL_PARAMETERS (angstrom)<br>
12.353060724 0.000889035 -0.201450000<br>
-<a href="tel:6.175669462" value="+16175669462" target="_blank">6.175669462</a> 10.698563666 0.201310000<br>
-0.000049454 0.000028549 20.000000000<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
C -0.123777599 0.044352021 0.750813339<br>
C <a href="tel:2.347139643" value="+12347139643" target="_blank">2.347139643</a> 0.044536664 0.710530839<br>
C 4.<a href="tel:816959818%C2%A0%20%C2%A00" value="+18169598180" target="_blank">816959818 0</a>.046608474 0.671588196<br>
C 7.288030852 0.047974520 0.631371477<br>
C <a href="tel:9.759254756" value="+19759254756" target="_blank">9.759254756</a> 0.046949526 0.590970165<br>
C -1.<a href="tel:361324273%C2%A0%20%C2%A02" value="+13613242732" target="_blank">361324273 2</a>.182837743 0.784592128<br>
C 1.111661447 <a href="tel:2.176898866" value="+12176898866" target="_blank">2.176898866</a> 0.738849472<br>
C 3.584693057 <a href="tel:2.183131578" value="+12183131578" target="_blank">2.183131578</a> 0.703985603<br>
C <a href="tel:6.053702309" value="+16053702309" target="_blank">6.053702309</a> <a href="tel:2.186196980" value="+12186196980" target="_blank">2.186196980</a> 0.671658550<br>
C 8.<a href="tel:522771292%C2%A0%20%C2%A02" value="+15227712922" target="_blank">522771292 2</a>.186413475 0.631364175<br>
C -2.598243992 4.<a href="tel:325485482%C2%A0%20%C2%A00" value="+13254854820" target="_blank">325485482 0</a>.824910219<br>
C -0.131078480 <a href="tel:4.322022349" value="+14322022349" target="_blank">4.322022349</a> 0.764237921<br>
C 2.354133011 <a href="tel:4.322141066" value="+14322141066" target="_blank">4.322141066</a> 0.723759919<br>
C 4.821870209 4.<a href="tel:325914119%C2%A0%20%C2%A00" value="+13259141190" target="_blank">325914119 0</a>.703967494<br>
C 7.288439627 <a href="tel:4.327051393" value="+14327051393" target="_blank">4.327051393</a> 0.671562970<br>
C -3.831089225 <a href="tel:6.466525503" value="+16466525503" target="_blank">6.466525503</a> 0.871657296<br>
C -1.366959478 6.<a href="tel:470638409%C2%A0%20%C2%A00" value="+14706384090" target="_blank">470638409 0</a>.819586551<br>
C 1.111648295 <a href="tel:6.474564682" value="+16474564682" target="_blank">6.474564682</a> 0.764205441<br>
C 3.590771165 6.<a href="tel:470877940%C2%A0%20%C2%A00" value="+14708779400" target="_blank">470877940 0</a>.738791095<br>
C <a href="tel:6.055337825" value="+16055337825" target="_blank">6.055337825</a> <a href="tel:6.467163164" value="+16467163164" target="_blank">6.467163164</a> 0.710460311<br>
C -5.064123742 8.<a href="tel:605360424%C2%A0%20%C2%A00" value="+16053604240" target="_blank">605360424 0</a>.914570582<br>
C -2.595447017 8.<a href="tel:606844025%C2%A0%20%C2%A00" value="+16068440250" target="_blank">606844025 0</a>.871611006<br>
C -0.124940436 8.<a href="tel:609595937%C2%A0%20%C2%A00" value="+16095959370" target="_blank">609595937 0</a>.824824937<br>
C 2.349153535 8.<a href="tel:609719150%C2%A0%20%C2%A00" value="+16097191500" target="_blank">609719150 0</a>.784488796<br>
C 4.820054590 8.<a href="tel:607291549%C2%A0%20%C2%A00" value="+16072915490" target="_blank">607291549 0</a>.750697179<br>
C -0.125510159 1.469181337 0.757732918<br>
C 2.348583973 1.<a href="tel:469399905%C2%A0%20%C2%A00" value="+14693999050" target="_blank">469399905 0</a>.717413261<br>
C 4.<a href="tel:819499832%C2%A0%20%C2%A01" value="+18194998321" target="_blank">819499832 1</a>.472058312 0.683659878<br>
C 7.288388407 1.<a href="tel:473415839%C2%A0%20%C2%A00" value="+14734158390" target="_blank">473415839 0</a>.646082581<br>
C <a href="tel:9.757057163" value="+19757057163" target="_blank">9.757057163</a> 1.472349661 0.603098319<br>
C -1.367183927 <a href="tel:3.608059861" value="+13608059861" target="_blank">3.608059861</a> 0.792700719<br>
C 1.111411672 3.<a href="tel:604765482%C2%A0%20%C2%A00" value="+16047654820" target="_blank">604765482 0</a>.737260404<br>
C 3.590550668 3.<a href="tel:608523771%C2%A0%20%C2%A00" value="+16085237710" target="_blank">608523771 0</a>.711920217<br>
C 6.055141240 3.<a href="tel:612373570%C2%A0%20%C2%A00" value="+16123735700" target="_blank">612373570 0</a>.683651546<br>
C 8.521773207 3.<a href="tel:612481509%C2%A0%20%C2%A00" value="+16124815090" target="_blank">612481509 0</a>.643390074<br>
C -2.598108408 <a href="tel:5.752895502" value="+15752895502" target="_blank">5.752895502</a> 0.838312859<br>
C -0.130966528 <a href="tel:5.757101185" value="+15757101185" target="_blank">5.757101185</a> 0.777712574<br>
C 2.354245670 5.<a href="tel:757343547%C2%A0%20%C2%A00" value="+17573435470" target="_blank">757343547 0</a>.737229826<br>
C 4.822007602 <a href="tel:5.753541812" value="+15753541812" target="_blank">5.753541812</a> 0.717366687<br>
C 7.288591341 <a href="tel:5.752608946" value="+15752608946" target="_blank">5.752608946</a> 0.684948021<br>
C -3.<a href="tel:829804361%C2%A0%20%C2%A07" value="+18298043617" target="_blank">829804361 7</a>.892507839 0.886438561<br>
C -1.<a href="tel:360854441%C2%A0%20%C2%A07" value="+13608544417" target="_blank">360854441 7</a>.895696352 0.838263118<br>
C 1.112121068 7.902104754 0.792620096<br>
C 3.585162055 7.896134775 0.757637017<br>
C <a href="tel:6.054187493" value="+16054187493" target="_blank">6.054187493</a> 7.893269674 0.725270353<br>
C 1.111459010 -0.<a href="tel:667769729%C2%A0%20%C2%A00" value="+16677697290" target="_blank">667769729 0</a>.725378109<br>
C 3.582681447 -0.666400412 0.685002360<br>
C <a href="tel:6.052708940" value="+16052708940" target="_blank">6.052708940</a> -0.664305301 0.643406933<br>
C 8.523624623 -0.664119335 0.603107212<br>
C 10.993446884 -0.665855193 0.564139854<br>
Li 1.142006551 <a href="tel:5.022080560" value="+15022080560" target="_blank">5.022080560</a> <a href="tel:2.622103194" value="+12622103194" target="_blank">2.622103194</a><br>
K_POINTS automatic<br>
6 6 1 0 0 0<br>
<br>
</blockquote>
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