Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
4.3814397400000002 0.0000000000000000 -10.118499790000001
9.4931187700000006 -4.1308621199999997 3.7944374399999998
-3.6512014500000003 -10.327155299999999 -1.2648124999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.026 11.026 11.026 88.492 91.508 88.492
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.3162420292430300E-002 7.8029223686747626E-002 -3.1211689474699052E-002
-1.3793796736934860E-003 -3.1725625182295970E-002 -8.4141836881366117E-002
-8.4469127992753884E-002 3.3787651197101552E-002 -1.3515060478840622E-002
In SUPER-cell, number of atoms: 117 total: 117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
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 = 25130.883000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -10135.487600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 6828.146050
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -1772.394091
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 61253.035500
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 27981.799300
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -599.254415
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 30783.340800
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 7542.550860
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = -14307.767046
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = -2200.779914
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 25514.619540
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = 4014.830110
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 7592.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7591.7741379047038
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 8531.837910
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -14137.273150
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -4208.991119
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 7348.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7344.1489686510095
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: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -16343.842290
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -4224.150481
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 7341.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7355.6527491054912
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 361.374493
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -566.601254
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -4205.020144
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -3298.783062
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -929.213395
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -2838.385558
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 1075.94 K
Uncertainty = 219.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1074.8500005449514 220.78591958472100
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 7548.678829
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -19375.124900
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -6319.091932
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 6919.263700
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = -1884.241977
Converged!
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 /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 1169.83 K
Uncertainty = 119.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1168.9767466538199 121.03760901816989
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 697.359990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -1268.457630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1798.653708
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 /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1153.69 K
Uncertainty = 99.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1153.0612641160380 99.650869894338058
500 1 0 1
1000 1 0 1
1125 3 1 4
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -6146.824787
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 7699.502600
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -2116.392482
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 778.701425
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5438.161549
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 12965.294707
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 4408.984881
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1182.86 K
Uncertainty = 49.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1182.9010742985279 48.857559253674665
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1182.9010742985279 48.857559253674665
possibilities:
current fit
1 1182.7351492769940 48.838935941260971
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 -3.929006 0.127082 987.365870 12.629437 7702.222805 -0.00000333 down 3.150e-07 P1 (1)
1000/2 -3.949072 0.129118 1003.185939 12.556037 1247.300722 -0.00000508 down 4.040e-07 P1 (1)
1000/3 -3.940809 0.130010 1010.118412 12.525312 10459.025040 -0.00000341 down 7.410e-07 P1 (1)
1000/4 -3.953278 0.129719 1007.859367 12.450472 10151.001021 -0.00000845 down 1.740e-07 P1 (1)
1125/1 -3.900213 0.147388 1145.135725 12.957293 -9992.174325 -0.00000798 down 3.220e-07 P1 (1)
1125/2 -3.917546 0.146598 1139.000165 12.733884 2679.005329 -0.00000782 down 1.650e-06 P1 (1)
1125/3 -3.902391 0.145384 1129.564205 12.926745 -8074.678205 -0.00000597 down 3.100e-06 P1 (1)
1125/4 -3.894298 0.145128 1127.580740 12.945263 -4427.558452 -0.00000517 down 1.950e-06 P1 (1)
1250/1 -3.869573 0.163664 1271.595395 13.078716 -3462.924410 -0.00000129 down 1.570e-06 P1 (1)
1250/2 -3.811443 0.159852 1241.976015 13.506221 -6792.190995 0.00000167 up 3.690e-05 P1 (1)
1250/3 -3.810034 0.160166 1244.414745 13.447110 -2635.787656 0.00000400 up 2.650e-05 P1 (1)
1250/4 -3.817437 0.159917 1242.481005 13.364464 1212.493221 0.00000482 up 2.810e-05 P1 (1)
1375/1 -3.779558 0.176314 1369.875975 13.666842 -2802.222715 0.00000426 up 3.910e-05 P1 (1)
1375/2 -3.787690 0.178916 1390.094795 13.641011 -5928.361177 0.00000260 up 4.320e-05 P1 (1)
1375/3 -3.784423 0.177802 1381.440425 13.639418 -2520.311580 0.00000360 up 4.660e-05 P1 (1)
1375/4 -3.781173 0.175562 1364.036765 13.702620 -6905.467715 0.00000196 up 4.140e-05 P1 (1)
1500/1 -3.764186 0.192828 1498.183560 13.831614 -6837.209157 0.00000203 up 3.700e-05 P1 (1)
2000/1 -3.668695 0.258864 2011.250865 14.559132 -7899.126460 0.00000420 up 8.470e-05 P1 (1)
500/1 -4.020879 0.064822 503.633864 12.187558 -2229.908390 0.00000018 up 4.080e-08 Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1182.93 K
Uncertainty = 48.91 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/cost_table.out
Collected 58 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 58
Total wall time = 13:39:13
Total seconds = 49153
Total GPU hours = 13.65
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1182.9287008270726
STD_LMP = 48.91237064347849
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.92565064
PBE_energy_eV_per_atom = -3.54231996
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.83577670
PBE_energy_eV_per_atom = -3.44460206
DH_LMP_raw_PBE = 0.08987394 eV/atom
DH_LMP_PBE = 0.05922193 eV/atom
DH_PBE = 0.06706588 eV/atom
Cp_solid_PBE = 1.79414936e-04 eV/atom/K
Cp_liquid_PBE = 2.56524764e-04 eV/atom/K
Cp_avg_PBE = 2.17969850e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.09771789 eV/atom
MT_PBE = 1339.60787192 K
Cu1 1.0 2.1907198700000001 0.0000000000000000 1.2648124800000000 0.7302402900000000 2.0654310599999999 1.2648124800000000 -0.0000000000000000 -0.0000000000000000 2.5296249500000001 Cu 1 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Cu
No output files have been received yet.