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:
5.1087629999999997 -7.2248849999999996 -5.8990919999999996
7.6631470000000004 7.2248849999999996 -4.4243189999999997
6.8116849999999989 -2.4082949999999999 8.8486379999999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.635 11.424 11.424 91.910 90.000 83.834
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.8633301724767789E-002 5.6662175862992756E-002 5.4086622414674893E-002
-7.1026450022407817E-002 6.1920482386979961E-002 -1.6390725488115227E-002
-4.9070888233396996E-002 -2.6765939036398356E-002 6.6914847590995891E-002
In SUPER-cell, number of atoms: 76 total: 76
POSCAR_STRCT atoms = 76
Accepted radius = 11 with 76 atoms
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/data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps
['Au']
elements: ['Au']
counts: [76]
solid atom IDs: 1:76
liquid atom IDs: 77:152
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 = 10137.557230
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -18054.274600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4714.680365
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 48240.821700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 19127.436300
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -4392.964340
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 33292.597900
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 12757.573960
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -2447.747250
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 23220.352220
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 8797.027490
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 689.598430
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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 = 7609.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7607.8832520976694
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 17603.948960
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 394.371881
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7607.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7621.4721045801243
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3094.750090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1014.72 K
Uncertainty = 3502.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3497.5372629873491
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
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
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -959.150525
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 = 4917.075748
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 = 5276.657540
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -12615.513769
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -4426.334016
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1870.622902
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 8669.228960
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -9756.755444
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -1008.539590
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 = 445.333778
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 864.61 K
Uncertainty = 221.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 863.96499673476944 222.79218412395119
500 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 22423.016290
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -2427.819044
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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
750 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 938.43 K
Uncertainty = 133.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 937.46578822550907 133.42149404564540
500 1 0 1
750 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 14212.450350
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -8473.486093
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 1826.481739
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 977.61 K
Uncertainty = 70.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 977.98808063841750 69.592166308864606
500 1 0 1
750 1 0 1
875 1 0 1
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1982.026941
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 2439.464043
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -763.797096
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 999.14 K
Uncertainty = 33.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 999.18936380890830 33.943460958964515
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 999.18936380890830 33.943460958964515
possibilities:
current fit
0 999.18936380890830 33.943460958964515
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 -3.136053 0.129398 1007.694959 19.216636 7464.597821 -0.00000578 down 7.470e-08 P1 (1)
1000/2 -3.134566 0.129314 1007.044277 19.192501 10293.796370 -0.00001054 down 3.240e-07 P1 (1)
1000/3 -3.012944 0.126785 987.347699 21.108818 -6373.749392 0.00000736 up 2.100e-05 P1 (1)
1000/4 -3.021390 0.127446 992.497305 20.864047 1163.713420 0.00000648 up 2.620e-05 P1 (1)
1125/1 -2.995203 0.145820 1135.585000 21.333307 -4769.716350 0.00000724 up 2.860e-05 P1 (1)
1125/2 -2.979339 0.143816 1119.973710 21.675862 -7868.889320 0.00000965 up 2.860e-05 P1 (1)
1125/3 -2.990955 0.142269 1107.931925 21.355454 -3266.462555 0.00000650 up 2.290e-05 P1 (1)
1125/4 -2.990077 0.144572 1125.862220 21.375504 -4818.177868 0.00000628 up 2.740e-05 P1 (1)
1250/1 -2.955008 0.159525 1242.309315 21.996151 -7191.099270 0.00000623 up 4.640e-05 P1 (1)
1500/1 -2.907478 0.191325 1489.958915 22.651054 -6141.203913 0.00000801 up 7.250e-05 P1 (1)
2000/1 -2.835502 0.256753 1999.478495 23.766041 -65.767357 0.00000637 up 8.690e-05 P1 (1)
500/1 -3.206749 0.064196 499.928338 18.670592 2263.090659 -0.00000005 down 7.670e-09 P1 (1)
750/1 -3.164052 0.096395 750.681672 19.206329 -7995.447330 0.00000249 up 5.150e-08 P1 (1)
875/1 -3.156452 0.112378 875.148409 18.996009 10130.422260 -0.00000587 down 2.130e-07 P1 (1)
875/2 -3.155445 0.111328 866.972032 18.999817 10574.607150 -0.00000472 down 9.560e-08 P1 (1)
875/3 -3.151665 0.112188 873.673815 19.126155 4365.609583 -0.00000724 down 9.180e-08 P1 (1)
875/4 -3.148621 0.111692 869.812637 19.271558 -3306.990763 0.00000049 up 1.380e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 999.17 K
Uncertainty = 34.20 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 50
Total wall time = 1:45:35
Total seconds = 6335
Total GPU hours = 1.76
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 999.1749523948332
STD_LMP = 34.20488118028403
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.14376031
PBE_energy_eV_per_atom = -3.08562750
N_solid_PBE = 6
SEM_lammps_solid_PBE = 1.87602181e-03 eV/atom
SEM_PBE_solid = 2.35434348e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.99368731
PBE_energy_eV_per_atom = -2.94614532
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 3.54556689e-03 eV/atom
SEM_PBE_liquid = 3.38264378e-03 eV/atom
DH_LMP_raw_PBE = 0.15007299 eV/atom
DH_LMP_PBE = 0.11850648 eV/atom
DH_PBE = 0.10791567 eV/atom
STD_DH_LMP_PBE = 4.01129684e-03 eV/atom
STD_DH_PBE = 4.12131195e-03 eV/atom
COV_DH_PBE_LMP = 1.59793707e-05 (eV/atom)^2
Cp_solid_PBE = 1.62501447e-04 eV/atom/K
Cp_liquid_PBE = 2.16296711e-04 eV/atom/K
Cp_avg_PBE = 1.89399079e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.13948218 eV/atom
MT_PBE = 909.87962375 K
STD_PBE = 32.51656277 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 999.1749523948332
STD_LMP = 34.20488118028403
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -3.14376031
R2SCAN_energy_eV_per_atom = -50.44648383
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 1.87602181e-03 eV/atom
SEM_R2SCAN_solid = 3.00261661e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -2.99368731
R2SCAN_energy_eV_per_atom = -50.29428001
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 3.54556689e-03 eV/atom
SEM_R2SCAN_liquid = 3.83050933e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.15007299 eV/atom
DH_LMP_R2SCAN = 0.11850648 eV/atom
DH_R2SCAN = 0.12063731 eV/atom
STD_DH_LMP_R2SCAN = 4.01129684e-03 eV/atom
STD_DH_R2SCAN = 4.86708416e-03 eV/atom
COV_DH_R2SCAN_LMP = 1.82680739e-05 (eV/atom)^2
Cp_solid_R2SCAN = 1.62501447e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.16296711e-04 eV/atom/K
Cp_avg_R2SCAN = 1.89399079e-04 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.15220383 eV/atom
MT_R2SCAN = 1017.14084699 K
STD_R2SCAN = 37.91779395 K
=== DFT corrections end ===
Au1 1.0 2.5543819999999999 0.0000000000000000 1.4747729999999999 0.8514610000000000 2.4082949999999999 1.4747729999999999 0.0000000000000000 0.0000000000000000 2.9495459999999998 Au 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Au
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