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casm ref --set-auto issues related to composition
-
casm ref --set-auto
gives this message if the composition axes are changed:
Set reference states automatically.
Error in auto_chemical_reference: Could not find enough calculated configurations
Error setting reference states automatically.
Error in auto_chemical_reference: Could not find enough calculated configurations
Changing back to the original axes solves the problem.
-
casm ref --set-auto
is not finding the lowest energy when there are many structures with the same composition.
casm ref --set-auto
Set reference states automatically.
Global chemical reference:
Ta(1): -11.4393
N(0.666667)Ta(0.333333): -9.4638
casm query -k formation_energy_per_atom comp_n name --verbatim
Print:
- formation_energy_per_atom
- comp_n
- name
# formation_energy_per_atom comp_n(N) comp_n(Va) comp_n(Ta) name
0.05922500 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/14
-0.11890800 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/15
-0.13022100 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/16
-0.13458900 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/17
-0.13211300 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/18
-0.12255100 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/19
-0.10721800 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/20
-0.08569900 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/21
-0.05818000 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/22
-0.02482800 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/23
0.01416400 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/24
0.10875500 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/25
0.16329400 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/26
0.22268000 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/27
0.00000000 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/29
-0.04136200 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/30
-0.07484200 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/31
-0.10043200 0.00000000 1.00000000 1.00000000 SCEL1_1_1_1_0_0_0/32