diff --git a/cp2k/README.md b/cp2k/README.md index 0774141b3b782195218cfb21b0921b1776f653d5..6bf3d0147bbb767df2fb6bc315c0828006df32ad 100644 --- a/cp2k/README.md +++ b/cp2k/README.md @@ -291,33 +291,28 @@ similar to the below in each case. grep 'Total energy:' logfile | awk -F ' ' '{print $3}' - -8807.9463577844 - -8808.3828221706 - -8808.5159163976 - -8808.6959039118 - -8808.8563562046 - -8808.9223333935 - -8808.8567123893 - -8808.6802002026 - -8808.4529914574 - -8808.2521909391 - -8808.1425217528 + -8807.945767 + -8808.382808 + -8808.515922 + -8808.69591 + -8808.856357 + -8808.922371 + -8808.85672 + -8808.680214 + -8808.453006 + -8808.252216 + -8808.142547 **B) LiH-HFX** - grep ' OT ' logfile + grep ' OT CG' logfile | awk -F ' ' '{print $7} + + -870.1543298 - 1 OT CG 0.15E+00 139.386 0.0014482195 -870.3838179520 - 2 OT LS 0.30E+00 19.767 1.0000000000 -870.7951031236 - 3 OT CG 0.30E+00 20.724 0.0001614074 -870.9275954835 - 4 OT LS 0.31E+00 19.665 1.0000000000 -870.9346994255 - 5 OT CG 0.31E+00 20.641 0.0000168390 -870.9347195049 - 6 OT LS 0.29E+00 19.760 1.0000000000 -870.9347906736 - 7 OT CG 0.29E+00 21.192 0.0000009576 -870.9347911831 **C) H2O-DFT-LS** grep ENERGY logfile | awk -F ' ' '{print $9}' - -35222.0221539462 + -35222.02215