From 6646bddf3420d06065e49b442cce69de19a160de Mon Sep 17 00:00:00 2001
From: Holly Judge <h.judge@epcc.ed.ac.uk>
Date: Mon, 6 Dec 2021 16:49:58 +0000
Subject: [PATCH] Update verification section for CP2K v8.1

---
 cp2k/README.md | 35 +++++++++++++++--------------------
 1 file changed, 15 insertions(+), 20 deletions(-)

diff --git a/cp2k/README.md b/cp2k/README.md
index 0774141..6bf3d01 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
-- 
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