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Dear QE users,<br>
<br>
I am currently in the process of learning how to model hydrogen adsorption on a graphene sheet. So, as a starting point I tried to calculate the adsorption energy of hydrogen on boron doped graphene. However, I am unable to obtain values close to those that
were stated in papers with similar DFT calculations. Does anyone have any suggestions as to what I might be doing incorrectly? My calculated value was -0.74 eV (please refer to below for input file used) while other papers stated -0.014 eV. I've tried different
orientations for the hydrogen molecule (vertical vs horizontal to the graphene sheet) but my final value doesn't change by much (~0.01eV).<br>
<br>
&control<br>
prefix='h2ads_BG'<br>
calculation='relax'<br>
outdir = './out' <br>
pseudo_dir = '/scratch/Hydrogen_Adsorption/pseudo/' <br>
forc_conv_thr=1D-3<br>
/<br>
&system <br>
ibrav=0, nat=34, ntyp=3,<br>
ecutwfc=25, ecutrho=200<br>
occupations='smearing', smearing='methfessel-paxton', degauss=0.01<br>
/<br>
&electrons<br>
mixing_mode='local-TF'<br>
/<br>
&ions<br>
/<br>
CELL_PARAMETERS<br>
18.65816237 0.000000000 0.000000000<br>
9.329081185 16.15844260 0.000000000<br>
0.000000000 0.000000000 28.34588983<br>
ATOMIC_SPECIES<br>
C 12.01 C.pbe-van_bm.UPF<br>
H 1.001 H.pbe-van_bm.UPF<br>
B 10.81 B.pbe-n-van.UPF<br>
ATOMIC_POSITIONS angstrom<br>
C 1.728024 0.709000 0.001000<br>
C 4.184072 0.709000 0.001000<br>
C 6.640120 0.709000 0.001000<br>
C 9.096169 0.709000 0.001000<br>
C 1.728024 2.127000 0.001000<br>
C 4.184072 2.127000 0.001000<br>
C 6.640120 2.127000 0.001000<br>
C 9.096169 2.127000 0.001000<br>
C 2.931405 2.793323 0.001000<br>
C 5.436735 2.793328 0.001000<br>
C 7.892783 2.793323 0.001000<br>
C 10.324192 2.793323 0.001000<br>
C 2.956048 4.254000 0.001000<br>
C 5.412096 4.254000 0.001000<br>
B 7.868144 4.254000 0.001000<br>
H 7.483935 4.254000 1.220000<br>
H 8.252353 4.254000 1.220000<br>
C 10.324192 4.254000 0.001000<br>
C 4.184072 4.963000 0.001000<br>
C 6.640120 4.963000 0.001000<br>
C 9.096169 4.963000 0.001000<br>
C 11.601494 4.963000 0.001000<br>
C 4.184072 6.381000 0.001000<br>
C 6.640120 6.381000 0.001000<br>
C 9.096169 6.381000 0.001000<br>
C 11.601494 6.381000 0.001000<br>
C 5.412096 7.090000 0.001000<br>
C 7.868144 7.090000 0.001000<br>
C 10.373470 7.090000 0.001000<br>
C 12.829518 7.090000 0.001000<br>
C 5.412096 8.508000 0.001000<br>
C 7.868144 8.508000 0.001000<br>
C 10.373470 8.508000 0.001000<br>
C 12.829518 8.508000 0.001000<br>
K_POINTS automatic<br>
5 5 1 1 1 1 <br>
<br>
Thank you all in advance.<br>
<br>
Regards,<br>
Janet Wong<br>
Graduate Student<br>
University of Toronto<br>
Canada</div>
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