Update of NEB repo with Frontier GPU output

accuracyBenchmarks/NEB/Li2O/README.md

@@ -17,9 +17,8 @@ Discussion on the input parameters and the results:
         e) Mixing Method            = Anderson
         f) MIXING PARAMETER          =0.2
         g) High QUAD PSP ON
-        Activation Energy       = 241.02 meV      
+        Activation Energy       = 241.03 meV      
         Li-ion path length traversed             = 3.572 bohr
-        Total Path Length                       = 4.113 bohr
 
 
 * QE:  
@@ -31,7 +30,7 @@ Discussion on the input parameters and the results:
 Study -- Nudged Elastic Band results (Spin-unpolarized)
 ------------------------------------------------------------
 * Activation Barrier comparison:
-    a) Energy Difference = 4 meV
+    a) Energy Difference = 3.89 meV
     b) Path Length error% = 0.97 %
 
 

accuracyBenchmarks/NEB/Li2O/dftfe/Input_NEB.prm

@@ -1,7 +1,7 @@
 set SOLVER MODE              = NEB
 set RESTART = false
 #set VERBOSITY = 4
-
+set USE GPU = true
 subsection Geometry
   set NATOMS=95
   set NATOM TYPES=2
@@ -59,4 +59,4 @@ end
 
 
 
-
+

accuracyBenchmarks/NEB/Li2O/dftfe/Input_NEB_restart.prm

@@ -0,0 +1,62 @@
+set SOLVER MODE              = NEB
+set RESTART = true
+#set VERBOSITY = 4
+set USE GPU = true
+subsection Geometry
+  set NATOMS=95
+  set NATOM TYPES=2
+  set ATOMIC COORDINATES FILE      = coordinates.inp         
+  set DOMAIN VECTORS FILE = domainVectors.inp 
+end
+
+subsection Boundary conditions
+  set PERIODIC1                       = true
+  set PERIODIC2                       = true
+  set PERIODIC3                       = true
+end
+
+subsection Finite element mesh parameters
+  set POLYNOMIAL ORDER=7
+  subsection Auto mesh generation parameters
+    set MESH SIZE AROUND ATOM  = 1.2
+    set ATOM BALL RADIUS = 10.0
+  end
+end
+
+subsection DFT functional parameters
+  set EXCHANGE CORRELATION TYPE = GGA-PBE
+  set PSEUDOPOTENTIAL CALCULATION = true  
+  set PSEUDOPOTENTIAL FILE NAMES LIST = pseudo.inp
+end
+
+subsection SCF parameters
+  set TEMPERATURE                      = 500
+  set TOLERANCE                        = 1e-7
+  set MIXING METHOD                     =ANDERSON
+  set  MIXING PARAMETER                 = 0.2
+  subsection Eigen-solver parameters
+     set NUMBER OF KOHN-SHAM WAVEFUNCTIONS =   220 
+end
+end
+
+
+subsection NEB
+  set NUMBER OF IMAGES                = 7
+  set PATH THRESHOLD                  = 0.0004
+  set MAXIMUM NUMBER OF NEB ITERATIONS = 200
+  set NEB DOMAIN VECTORS FILE = domainVectors.inp
+  set NEB COORDINATES FILE = coordinates.inp
+  set NEB OPT SOLVER                   = LBFGS
+  set MAXIMUM SPRING CONSTANT          = 0.1
+  set MINIMUM SPRING CONSTANT          = 0.1  
+  set ION RELAX FLAGS FILE = ion_force_flag.inp
+  set ALLOW IMAGE FREEZING             = false
+end
+
+
+
+
+
+
+
+