Skip to content

Commit

Permalink
changed for non-projected DOS (less memory)
Browse files Browse the repository at this point in the history
  • Loading branch information
diegonti committed Oct 9, 2024
1 parent 8f8e29f commit bcbbbad
Show file tree
Hide file tree
Showing 18 changed files with 142 additions and 620,060 deletions.
50,004 changes: 2 additions & 50,002 deletions mxgap/test/examples/La2C1Cl2/DOSCAR

Large diffs are not rendered by default.

16 changes: 5 additions & 11 deletions mxgap/test/examples/La2C1Cl2/mxgap.info
Original file line number Diff line number Diff line change
Expand Up @@ -3,24 +3,18 @@
MXgap Report
====================================================================

Date: 2024-10-08 13:10:19
Date: 2024-10-09 16:41:10
Model Used: GBC+RFR_onlygap
Folder Path: ./mxgap/test/examples/La2C1Cl2/
CONTCAR file: ./mxgap/test/examples/La2C1Cl2/CONTCAR
DOSCAR file: ./mxgap/test/examples/La2C1Cl2/DOSCAR
Folder Path: ../mxgap/test/examples/La2C1Cl2
CONTCAR file: ../mxgap/test/examples/La2C1Cl2/CONTCAR
DOSCAR file: ../mxgap/test/examples/La2C1Cl2/DOSCAR

====================================================================

Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 1.961

Finished successfully in 1.24s
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 1.961
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 1.961
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 1.961
Finished successfully in 0.63s
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 1.961
Predicted ML_isgap = 1 (Semiconductor)
Expand Down
2 changes: 1 addition & 1 deletion mxgap/test/examples/La2C1N2H2/DOSCAR
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
7 7 1 0
7 7 0 0
0.7062371E+02 0.3905327E-09 0.3905327E-09 0.3742857E-08 0.5000000E-15
1.000000000000000E-004
CAR
Expand Down
19 changes: 15 additions & 4 deletions mxgap/test/examples/La2C1N2H2/mxgap.info
Original file line number Diff line number Diff line change
@@ -1,9 +1,20 @@

====================================================================
MXgap Report
====================================================================

Date: 2024-10-09 16:41:11
Model Used: GBC+RFR_onlygap
Folder Path: ../mxgap/test/examples/La2C1N2H2
CONTCAR file: ../mxgap/test/examples/La2C1N2H2/CONTCAR
DOSCAR file: ../mxgap/test/examples/La2C1N2H2/DOSCAR

====================================================================

Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.862
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.862
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.862

Finished successfully in 0.82s
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.862
Predicted ML_isgap = 1 (Semiconductor)
Expand Down
50,004 changes: 2 additions & 50,002 deletions mxgap/test/examples/La2C1Te2/DOSCAR

Large diffs are not rendered by default.

19 changes: 15 additions & 4 deletions mxgap/test/examples/La2C1Te2/mxgap.info
Original file line number Diff line number Diff line change
@@ -1,9 +1,20 @@

====================================================================
MXgap Report
====================================================================

Date: 2024-10-09 16:41:12
Model Used: GBC+RFR_onlygap
Folder Path: ../mxgap/test/examples/La2C1Te2
CONTCAR file: ../mxgap/test/examples/La2C1Te2/CONTCAR
DOSCAR file: ../mxgap/test/examples/La2C1Te2/DOSCAR

====================================================================

Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 2.441
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 2.441
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 2.441

Finished successfully in 0.64s
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 2.441
Predicted ML_isgap = 1 (Semiconductor)
Expand Down
90,004 changes: 2 additions & 90,002 deletions mxgap/test/examples/La3C2O2H2/DOSCAR

Large diffs are not rendered by default.

19 changes: 15 additions & 4 deletions mxgap/test/examples/La3C2O2H2/mxgap.info
Original file line number Diff line number Diff line change
@@ -1,9 +1,20 @@

====================================================================
MXgap Report
====================================================================

Date: 2024-10-09 16:41:12
Model Used: GBC+RFR_onlygap
Folder Path: ../mxgap/test/examples/La3C2O2H2
CONTCAR file: ../mxgap/test/examples/La3C2O2H2/CONTCAR
DOSCAR file: ../mxgap/test/examples/La3C2O2H2/DOSCAR

====================================================================

Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.485
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.485
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.485

Finished successfully in 0.75s
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.485
Predicted ML_isgap = 1 (Semiconductor)
Expand Down
70,004 changes: 2 additions & 70,002 deletions mxgap/test/examples/La3C2S2/DOSCAR

Large diffs are not rendered by default.

19 changes: 15 additions & 4 deletions mxgap/test/examples/La3C2S2/mxgap.info
Original file line number Diff line number Diff line change
@@ -1,9 +1,20 @@

====================================================================
MXgap Report
====================================================================

Date: 2024-10-09 16:41:13
Model Used: GBC+RFR_onlygap
Folder Path: ../mxgap/test/examples/La3C2S2
CONTCAR file: ../mxgap/test/examples/La3C2S2/CONTCAR
DOSCAR file: ../mxgap/test/examples/La3C2S2/DOSCAR

====================================================================

Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.890
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.890
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.890

Finished successfully in 0.79s
Predicted ML_isgap = 1 (Semiconductor)
Predicted ML_gap = 0.890
Predicted ML_isgap = 1 (Semiconductor)
Expand Down
Loading

0 comments on commit bcbbbad

Please sign in to comment.