final results in optPBE-vdW

- estimate of influence of smearing by comparing optPBE-vdW_mediumSmearing with optPBE-vdW
  but in those cases where difference beween large smearing and  _mediumSmearing  is large, the difference in smearing correction between asy and ts 
  is larger for the mediumSmearing than for the large Smearing. --> large smearing more reliable in these cases??? 
  (Smearing correction may have worked better in spite of the large smearing correction...)
  --> influence 0.1-0.15kcal/mol (from comparing optPBE-vdW_mediumSmear with optPBE-vdw at the k-point grid chosen for final results (see below).
- check for convergence with k-points from running
  for i in 2x2_k16x16/ 2x2_k20x20/ 2x2_k24x24/ 2x2_k30x30/ 4x4_k10x10/ 4x4_k12x12/ 4x4_k15x15/ 5x5_k8x8/ 5x5_k12x12/; do tsEn=$(tail -1 $i/ts/OSZICAR  |awk '{print $5}'); asyEn=$(tail -1 $i/asy/OSZICAR  |awk '{print $5}'); tsF=$(tail -1 $i/ts/OSZICAR  |awk '{print $3}'); asyF=$(tail -1 $i/asy/OSZICAR  |awk '{print $3}'); awk -v tsEn=$tsEn -v asyEn=$asyEn -v i=$i -v tsF=$tsF -v asyF=$asyF 'BEGIN{print i  "\t" tsEn "\t" asyEn "\t" (tsF-tsEn)*23.06 "\t" (asyF-asyEn)*23.06 "\t" (tsEn-asyEn)*23.06}';done
  --> influence <0.05 kcal/mol for optPBE-vdW and the k-point grids chosen for final results (see below)


TO OBTAIN FINAL RESULTS:
for i in  2x2_k20x20_11layers/ 2x2_k20x20_12layers/ 3x3_k14x14_11layers/ 3x3_k14x14_12layers/ 4x4_k10x10_11layers/ 4x4_k10x10_12layers/ 5x5_k8x8_11layers/; do tsEn=$(tail -1 $i/ts/OSZICAR  |awk '{print $5}'); asyEn=$(tail -1 $i/asy/OSZICAR  |awk '{print $5}'); tsF=$(tail -1 $i/ts/OSZICAR  |awk '{print $3}'); asyF=$(tail -1 $i/asy/OSZICAR  |awk '{print $3}'); awk -v tsEn=$tsEn -v asyEn=$asyEn -v i=$i -v tsF=$tsF -v asyF=$asyF 'BEGIN{print i  "\t" tsEn "\t" asyEn "\t" (tsF-tsEn)*23.06 "\t" (asyF-asyEn)*23.06 "\t" (tsEn-asyEn)*23.06}';done