Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.384714499999999
7.9723232099999990 8.2850855699999997 0.0000000000000000
7.9723262400000001 -8.2850855699999997 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.385 11.498 11.498 92.204 90.000 90.000
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
0.0000000000000000 6.2716963652029362E-002 6.2716963652029362E-002
0.0000000000000000 6.0349418336327454E-002 -6.0349395399642215E-002
-9.6295377210418281E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps
['Ga', 'N']
elements: ['Ga', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 11869.985010
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27206.320200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7821.208750
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11869.985010
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2037.253089
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20308.074200
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -19286.394600
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -304.626417
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 98210.054600
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 61729.937800
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 38917.044000
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 32411.935700
New scale = 1.0475000000000003
==============================
Iteration 5
Current scale = 1.0475000000000003
Pressure = 12445.135770
New scale = 1.0575000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 25933.178490
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 10506.708440
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = 4724.344920
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7577.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7627.0072968378327
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 79110.426600
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 52546.030300
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 29264.462900
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 10997.712700
New scale = 1.0475000000000003
==============================
Iteration 5
Current scale = 1.0475000000000003
Pressure = -2364.313077
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7329.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7329.0711539779140
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 8441.330730
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -1919.020650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.68 K
Uncertainty = 7339.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7348.2683800983441
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2456.057930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2343.529622
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 14876.186600
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -4956.184150
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 7442.963260
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -14277.835020
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = -6291.952950
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -397.594000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -1069.488397
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 2562.457886
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1075.13 K
Uncertainty = 219.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1075.0866074110027 220.41567677247500
500 1 0 1
1000 1 0 1
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -75805.528900
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -73282.615300
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -63950.403300
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = -55212.501000
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -47433.079400
New scale = 1.0325000000000009
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps
['Ga', 'N']
elements: ['Ga', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1075.00 K
Uncertainty = 220.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1073.8704223905420 220.92426939409998
500 1 0 1
1000 1 0 1
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -75809.049900
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -73300.842800
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -63957.133700
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = -55078.328300
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -47445.997300
New scale = 1.0325000000000009
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1168.80 K
Uncertainty = 121.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1169.0638801934310 121.37903409568358
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = -20366.269150
Step reduced to 0.005
New scale = 1.027500000000001
==============================
Iteration 2
Current scale = 1.027500000000001
Pressure = -11480.675020
New scale = 1.022500000000001
==============================
Iteration 3
Current scale = 1.022500000000001
Pressure = 434.531614
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.022500000000001
==============================
Iteration 1
Current scale = 1.022500000000001
Pressure = 1976.592815
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.022500000000001
==============================
Iteration 1
Current scale = 1.022500000000001
Pressure = 2384.538598
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.93 K
Uncertainty = 33.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1224.8768442866151 33.431863660598943
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1224.8768442866151 33.431863660598943
possibilities:
current fit
0 1224.8768442866151 33.431863660598943
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ---
1000/1 -6.013179 0.129960 1009.617780 11.950343 -957.641581 0.00000059 up 3.390e-09
1125/1 -5.967188 0.146590 1138.813555 11.997848 3586.782391 -0.00000799 down 5.500e-09
1125/2 -5.936639 0.143756 1116.797361 11.986520 11107.889309 -0.00000362 down 9.690e-09
1125/3 -5.940600 0.144884 1125.558630 11.931871 17068.532100 -0.00000194 down 2.930e-08
1125/4 -5.937012 0.144191 1120.176865 11.909310 20303.175700 -0.00000269 down 5.070e-08
1250/1 -5.731695 0.163290 1268.554980 12.569075 3281.725108 -0.00001494 down 3.770e-07
1250/2 -5.651914 0.161121 1251.698410 13.440569 -3900.299458 -0.00000522 down 1.300e-05
1250/3 -5.562374 0.159950 1242.603075 14.286332 -4208.335806 -0.00000113 down 9.030e-06
1250/4 -5.583953 0.161107 1251.594900 14.116934 -1402.228019 0.00000003 up 1.440e-05
1375/1 -5.580859 0.177316 1377.513440 14.254770 -8118.585335 -0.00000663 down 1.200e-05
1375/2 -5.598702 0.175100 1360.302480 14.085271 -4637.570493 -0.00000477 down 4.980e-06
1375/3 -5.525040 0.175115 1360.415650 14.651637 -4823.138670 0.00000110 up 1.560e-05
1375/4 -5.575809 0.176913 1374.387430 14.056127 -3743.904300 -0.00000292 down 2.070e-05
1500/1 -5.566280 0.194861 1513.818470 14.241912 -2545.498323 -0.00000256 down 1.750e-05
2000/1 -5.339220 0.253916 1972.599575 16.283751 28274.331745 0.00001452 up 8.530e-05
500/1 -6.081471 0.063579 493.925706 11.802065 -513.207821 0.00000036 up 1.700e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.89 K
Uncertainty = 33.41 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 59
Total wall time = 44:12:08
Total seconds = 159128
Total GPU hours = 44.20
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1224.8899554908473
STD_LMP = 33.408824391398724
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.90033725
PBE_energy_eV_per_atom = -5.79660041
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.59674333
PBE_energy_eV_per_atom = -5.45401359
DH_LMP_raw_PBE = 0.30359392 eV/atom
DH_LMP_PBE = 0.26558769 eV/atom
DH_PBE = 0.30458059 eV/atom
Cp_solid_PBE = 3.70009588e-04 eV/atom/K
Cp_liquid_PBE = 3.90114970e-04 eV/atom/K
Cp_avg_PBE = 3.80062279e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.34258682 eV/atom
MT_PBE = 1404.72516258 K
Ga2 N2 1.0 3.1889298899999998 -0.0000000000000000 0.0000000000000000 -1.5944654500000000 2.7616951900000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.1923572499999997 Ga N 2 2 direct 0.6666670000000000 0.3333330000000000 0.4990837100000000 Ga 0.3333330000000000 0.6666670000000000 0.9990837100000000 Ga 0.6666670000000000 0.3333330000000000 0.8759162900000000 N 0.3333330000000000 0.6666670000000000 0.3759162900000000 N
No output files have been received yet.