add pressure scaling

ICAMS · Sep 29, 2023 · d765d83 · d765d83
1 parent 82700ee
commit d765d83
Show file tree

Hide file tree

Showing 8 changed files with 94 additions and 83 deletions.
diff --git a/examples/example_09/1.input.1.yaml b/examples/example_09/1.input.1.yaml
@@ -0,0 +1,23 @@
+calculations:
+- element: Cu
+  lattice: FCC
+  lattice_constant: 3.697
+  mass: 63.546
+  mode: fe
+  n_equilibration_steps: 10000
+  n_iterations: 1
+  n_switching_steps: 25000
+  pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu'
+  pair_style: eam/alloy
+  pressure: 0.0
+  queue:
+    commands:
+    - conda activate calphy
+    cores: 4
+    scheduler: local
+  reference_phase: solid
+  repeat:
+  - 5
+  - 5
+  - 5
+  temperature: 1200.0
diff --git a/examples/example_09/1.input.2.yaml b/examples/example_09/1.input.2.yaml
@@ -0,0 +1,23 @@
+calculations:
+- element: Cu
+  lattice: FCC
+  lattice_constant: 3.697
+  mass: 63.546
+  mode: fe
+  n_equilibration_steps: 10000
+  n_iterations: 1
+  n_switching_steps: 25000
+  pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu'
+  pair_style: eam/alloy
+  pressure: 5000.0
+  queue:
+    commands:
+    - conda activate calphy
+    cores: 4
+    scheduler: local
+  reference_phase: solid
+  repeat:
+  - 5
+  - 5
+  - 5
+  temperature: 1200.0
diff --git a/examples/example_09/1.input.3.yaml b/examples/example_09/1.input.3.yaml
@@ -0,0 +1,23 @@
+calculations:
+- element: Cu
+  lattice: FCC
+  lattice_constant: 3.697
+  mass: 63.546
+  mode: fe
+  n_equilibration_steps: 10000
+  n_iterations: 1
+  n_switching_steps: 25000
+  pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu'
+  pair_style: eam/alloy
+  pressure: 10000.0
+  queue:
+    commands:
+    - conda activate calphy
+    cores: 4
+    scheduler: local
+  reference_phase: solid
+  repeat:
+  - 5
+  - 5
+  - 5
+  temperature: 1200.0
diff --git a/examples/example_09/2.input.1.yaml b/examples/example_09/2.input.1.yaml
@@ -0,0 +1,25 @@
+calculations:
+- element: Cu
+  lattice: FCC
+  lattice_constant: 3.697
+  mass: 63.546
+  mode: pscale
+  n_equilibration_steps: 10000
+  n_iterations: 1
+  n_switching_steps: 25000
+  pair_coeff: '* * ../potentials/Cu01.eam.alloy Cu'
+  pair_style: eam/alloy
+  pressure:
+  - 0.0
+  - 10000.0
+  queue:
+    commands:
+    - conda activate calphy
+    cores: 4
+    scheduler: local
+  reference_phase: solid
+  repeat:
+  - 7
+  - 7
+  - 7
+  temperature: 1200.0
diff --git a/examples/example_09/input1.yaml b/examples/example_09/input1.yaml
diff --git a/examples/example_09/input2.yaml b/examples/example_09/input2.yaml
diff --git a/examples/example_09/input3.yaml b/examples/example_09/input3.yaml
diff --git a/examples/example_09/input4.yaml b/examples/example_09/input4.yaml