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fenneltheloon · Jul 1, 2023 · b2b3e1f · b2b3e1f
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diff --git a/I-test.py b/I-test.py
@@ -0,0 +1,19 @@
+import pymatgen.io.vasp
+import pymatgen.symmetry.analyzer
+
+file_path = "I.vasp"
+R_TOL = 0.5
+A_TOL = 5.0
+
+# Calculate and append spacegroup to the start of the file
+poscar = pymatgen.io.vasp.inputs.Poscar\
+    .from_file(file_path, check_for_POTCAR=False, read_velocities=False)
+
+# TODO: figure out why this is only returning 1. Ran 40k+ attempts, only
+# returned 1 ever. Am I just not scanning enough input or is there actually
+# a problem with the system?
+spacegroup = pymatgen.symmetry.analyzer.\
+    SpacegroupAnalyzer(poscar.structure, symprec=R_TOL,\
+                        angle_tolerance=A_TOL).get_space_group_number()
+
+print(spacegroup)
diff --git a/I.vasp b/I.vasp
@@ -0,0 +1,62 @@
+Iodine lattice
+1.0
+       12.8247900009         0.0000000000         0.0000000000
+       -6.4123950005        11.1065939390         0.0000000000
+        0.0000000000         0.0000000000        18.9468288422
+  I
+  54
+  Direct
+     0.222222313         0.111110995         0.081330003
+     0.222222309         0.444444322         0.081330003
+     0.222222333         0.777777702         0.081330003
+     0.555555683         0.111110995         0.081330003
+     0.555555680         0.444444322         0.081330003
+     0.555555704         0.777777702         0.081330003
+     0.888889016         0.111110995         0.081330003
+     0.888888976         0.444444322         0.081330003
+     0.888889000         0.777777702         0.081330003
+     0.111110999         0.222222332         0.918670028
+     0.111110993         0.555555692         0.918670028
+     0.111111011         0.888888986         0.918670028
+     0.444444351         0.222222332         0.918670028
+     0.444444345         0.555555692         0.918670028
+     0.444444345         0.888888986         0.918670028
+     0.777777684         0.222222332         0.918670028
+     0.777777660         0.555555692         0.918670028
+     0.777777678         0.888888986         0.918670028
+     0.111110999         0.222222332         0.414662995
+     0.111110993         0.555555692         0.414662995
+     0.111111011         0.888888986         0.414662995
+     0.444444351         0.222222332         0.414662995
+     0.444444345         0.555555692         0.414662995
+     0.444444345         0.888888986         0.414662995
+     0.777777684         0.222222332         0.414662995
+     0.777777660         0.555555692         0.414662995
+     0.777777678         0.888888986         0.414662995
+    -0.000000000        -0.000000000         0.252003026
+     0.000000002         0.333333338         0.252003026
+     0.000000004         0.666666675         0.252003026
+     0.333333333        -0.000000000         0.252003026
+     0.333333336         0.333333338         0.252003026
+     0.333333338         0.666666675         0.252003026
+     0.666666667        -0.000000000         0.252003026
+     0.666666669         0.333333338         0.252003026
+     0.666666671         0.666666675         0.252003026
+     0.000000000         0.000000000         0.747996974
+     0.000000002         0.333333338         0.747996974
+     0.000000004         0.666666675         0.747996974
+     0.333333333         0.000000000         0.747996974
+     0.333333336         0.333333338         0.747996974
+     0.333333338         0.666666675         0.747996974
+     0.666666667         0.000000000         0.747996974
+     0.666666669         0.333333338         0.747996974
+     0.666666671         0.666666675         0.747996974
+     0.222222313         0.111110995         0.585336980
+     0.222222309         0.444444322         0.585336980
+     0.222222333         0.777777702         0.585336980
+     0.555555683         0.111110995         0.585336980
+     0.555555680         0.444444322         0.585336980
+     0.555555704         0.777777702         0.585336980
+     0.888889016         0.111110995         0.585336980
+     0.888888976         0.444444322         0.585336980
+     0.888889000         0.777777702         0.585336980
diff --git a/first-gen-filler.py b/first-gen-filler.py
@@ -38,8 +38,9 @@ def chi(x):
 BI_OCC = 9
 AG_BI_AV = 27
 I_AV_OCC = 54
-SPACE_GROUPS = 230
-R_TOL = 0.1
+# Will not go up to 230 because of the type of crystal that we have
+SPACE_GROUPS = 166
+R_TOL = 0.5
 A_TOL = 5.0
 
 arg_parser = argparse.ArgumentParser()
@@ -177,6 +178,9 @@ def chi(x):
     vasp_file.writelines(vflines)
     vasp_file.close()
 
+    if spacegroup > 1:
+        sys.exit()
+
     # Now determine the proper bin and move file into that bin.
     for j in range(0, args.bins):
         if spacegroup <= Bins[j]:

diff --git a/notes/first-gen-filler.md b/notes/first-gen-filler.md
@@ -75,4 +75,15 @@ where $a$, $i$, and $n$ mean the same the same thing, and $z$ this time refers t
 
 ## First Run
 Traceback: zip object has no length. Look at parsing the element names form the
-INDEX file
+INDEX file
+
+## Generating symmetry
+
+Will need to verify symmetry for all occupied sites if doing manual generation
+
+Check $\text{Ag, Bi, Cu}$ in that order - if we can quit early we should
+
+### Test program specification
+Read the book that I just downloaded
+- Ethan will write a script that verifies the closedness of space group symmetry sets up to 166 (perhaps random sampling) - expect to invalidate a lot of groups
+- Victor will script for the Iodine lattice and see if we can recreate it using space group 166 rules