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 -10.033910000000001
-7.8214699999999997 8.1283110000000001 0.0000000000000000
7.8214700000000006 8.1283110000000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.034 11.280 11.280 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002
0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002
-9.9662046002007190E-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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps
['Al', 'N']
elements: ['Al', '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 = 682.968526
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 18872.103600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -30538.063700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6620.730030
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 18870.630900
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5724.299590
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 25128.531800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -23056.710600
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 2744.693646
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 67260.852700
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 28417.495795
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -1602.452980
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6617.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6636.4591106523103
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 24086.343000
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 8722.404940
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 2250.716560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9755.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9732.1468091720217
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 21766.624700
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 696.602170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14317.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14291.112778061350
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 12567.049820
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -8091.967600
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -2819.558140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13766.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13800.003443954474
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 7363.190900
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -18186.351847
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -13137.975720
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -1027.027470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 2315.453680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 3603.235280
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -1718.319730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -4058.424740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -912.400680
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3595.09 K
Uncertainty = 11550.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3595.0855444000008 11516.717033712834
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 9625.324930
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 4820.829161
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.50 K
Uncertainty = 11956.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.5026283531797 11973.588260780884
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 9297.817620
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -12150.583607
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -14148.311420
New scale = 1.0700000000000005
==============================
Iteration 4
Current scale = 1.0700000000000005
Pressure = 5320.642186
Step reduced to 0.0025
New scale = 1.0725000000000005
==============================
Iteration 5
Current scale = 1.0725000000000005
Pressure = 626.090550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 6734.177430
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -17329.988756
Step reduced to 0.005
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = -6542.673170
New scale = 1.0725000000000007
==============================
Iteration 4
Current scale = 1.0725000000000007
Pressure = -3915.594730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 13136.063000
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = -14182.299530
Step reduced to 0.005
New scale = 1.0775000000000008
==============================
Iteration 3
Current scale = 1.0775000000000008
Pressure = -6350.696712
New scale = 1.072500000000001
==============================
Iteration 4
Current scale = 1.072500000000001
Pressure = 6808.554800
Step reduced to 0.0025
New scale = 1.0750000000000008
==============================
Iteration 5
Current scale = 1.0750000000000008
Pressure = -9674.586450
Step reduced to 0.00125
New scale = 1.0737500000000009
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3607.71 K
Uncertainty = 135.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3607.5761960884283 136.15252846113071
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 4 4
current fit
1 3607.5761960884283 136.15252846113071
possibilities:
current fit
0 3607.5761960884283 136.15252846113071
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 -7.309153 0.128208 996.009276 10.884730 -3955.507770 0.00000087 up 2.520e-10 P6_3mc (186)
1500/1 -7.205466 0.192553 1495.889570 10.934733 4168.448619 0.00000010 up 2.800e-08 Cm (8)
2000/1 -7.123566 0.262995 2043.130960 11.022069 26036.926050 -0.00000786 down 4.070e-07 P1 (1)
2800/1 -7.009676 0.364219 2829.508320 11.293795 24523.358080 -0.00001720 down 6.020e-07 P1 (1)
3200/1 -6.825585 0.420242 3264.733860 11.911760 -11645.306750 -0.00002060 down 3.310e-07 P1 (1)
3200/2 -6.897909 0.415356 3226.781735 11.855994 -22757.295600 -0.00003329 down 1.580e-07 P1 (1)
3200/3 -6.902470 0.421247 3272.541775 11.670754 -11626.849697 -0.00002660 down 9.000e-08 P1 (1)
3200/4 -6.916161 0.418994 3255.037895 11.663910 1950.162215 -0.00002743 down 9.860e-08 P1 (1)
3600/1 -6.625122 0.473381 3677.555710 12.641360 -35524.333165 -0.00003341 down 4.760e-06 P1 (1)
3600/2 -6.780365 0.462533 3593.285990 12.139860 -21285.785150 -0.00003404 down 4.320e-07 P1 (1)
3600/3 -6.786004 0.467850 3634.590750 12.171741 -25221.962080 -0.00003518 down 2.200e-08 P1 (1)
3600/4 -6.598351 0.472637 3671.780250 12.672779 -28240.205370 -0.00002504 down 1.140e-05 P1 (1)
4000/1 -6.077695 0.510998 3969.795170 13.708547 19192.388200 0.00001589 up 1.200e-04 P1 (1)
4000/2 -6.092895 0.515505 4004.804525 13.853362 16415.079930 0.00000474 up 1.420e-04 P1 (1)
4000/3 -6.086561 0.512225 3979.328510 13.840361 12325.362055 0.00000828 up 1.380e-04 P1 (1)
4000/4 -6.091954 0.506612 3935.719445 13.726544 15749.726120 0.00000535 up 1.450e-04 P1 (1)
500/1 -7.379385 0.065137 506.028271 10.737796 16.429039 -0.00000008 down 1.240e-09 P2_1 (4)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.20 K
Uncertainty = 135.77 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7d53ee17-6bef-4480-be9a-229f6023c304/Al2N2/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 62
Total wall time = 29:04:09
Total seconds = 104649
Total GPU hours = 29.07
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3608.2007063567567
STD_LMP = 135.77169077505033
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.86323743
PBE_energy_eV_per_atom = -6.85568642
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.27580542
PBE_energy_eV_per_atom = -6.28706479
DH_LMP_raw_PBE = 0.58743201 eV/atom
DH_LMP_PBE = 0.44270352 eV/atom
DH_PBE = 0.42389313 eV/atom
Cp_solid_PBE = 1.80910618e-04 eV/atom/K
Cp_liquid_PBE = 1.41501172e-03 eV/atom/K
Cp_avg_PBE = 2.71365927e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.56862163 eV/atom
MT_PBE = 3454.88894336 K
Al2 N2 1.0 3.1285880000000001 0.0000000000000000 0.0000000000000000 -1.5642940000000001 2.7094369999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.0169550000000003 Al N 2 2 direct 0.6666670000000000 0.3333330000000000 0.4992870000000000 Al 0.3333330000000000 0.6666670000000000 0.9992870000000000 Al 0.6666670000000000 0.3333330000000000 0.8807130000000000 N 0.3333330000000000 0.6666670000000000 0.3807130000000000 N
No output files have been received yet.