Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.290914 ± 0.0404 eV/atom
28.069 ± 3.9 kJ/mol of atoms
|
0.000107018 ± 1.54e-05
eV/(atom K)
10.3257 ± 1.49 J/(mol of atoms K)
|
| PBE |
0.295139 ± 0.0408 eV/atom
28.4766 ± 3.94 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
10.3257 ± 1.49 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
37.2169 J/(mol of atoms K)
0.000385726 eV/(atom K)
|
37.2169 J/(mol of atoms K)
0.000385726 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 17.5605 ± 0.421 | 22.7998 ± 0.929 | 5.23923 ± 1.02 |
=======================================================================================================
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:
12.507271319999999 -5.3348999999999996E-004 7.5675599999999992E-003
5.4959399999999995E-003 8.3342085600000004 -8.3457997800000001
-4.4407800000000001E-003 8.3459579200000000 8.3356996599999995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.507 11.795 11.796 90.005 89.999 90.000
In UNIT-cell, number of atoms: 1 1 3 total: 5
Inverse Matrix is:
7.9953461573805951E-002 3.8852052248037955E-005 -3.3686574614811315E-005
-5.0288844102689230E-006 5.9915113308691682E-002 5.9987715239579388E-002
4.7629666009388645E-005 -5.9988826650330181E-002 5.9904377996610907E-002
In SUPER-cell, number of atoms: 24 24 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/08c7c4f8-e1e3-4572-a270-5544733bc2a5/BaHfO3/Dir_lammps
['Ba', 'Hf', 'O']
elements: ['Ba', 'Hf', 'O']
counts: [24, 24, 72]
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 8372.47699
Pressure trial 2: scale=1.01
Pressure = -27995.4786
Pressure trial 3: scale=1.0050000000000001
Pressure = -10125.16319
Pressure trial 4: scale=1.0000000000000002
Pressure = 8372.48641
Pressure trial 5: scale=1.0025000000000002
Pressure = -881.555138
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 15417.4266
Pressure trial 2: scale=1.0125000000000002
Pressure = -21021.7538
Pressure trial 3: scale=1.0075000000000003
Pressure = -3702.989049
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0075000000000003
Pressure = 19645.1745
Pressure trial 2: scale=1.0175000000000003
Pressure = -16546.1646
Pressure trial 3: scale=1.0125000000000004
Pressure = 1599.536792
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0125000000000004
Pressure = 25549.7999
Pressure trial 2: scale=1.0225000000000004
Pressure = -1237.028497
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.0305213415022
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0225000000000004
Pressure = 88618.2131
Pressure trial 2: scale=1.0325000000000004
Pressure = 57183.27384
Pressure trial 3: scale=1.0425000000000004
Pressure = 41395.56984
Pressure trial 4: scale=1.0525000000000004
Pressure = 25691.7676
Pressure trial 5: scale=1.0625000000000004
Pressure = 18481.94132
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9754.0349573394524
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0625000000000004
Pressure = 37530.9556
Pressure trial 2: scale=1.0725000000000005
Pressure = 35560.56441
Pressure trial 3: scale=1.0825000000000005
Pressure = 18696.06222
Pressure trial 4: scale=1.0925000000000005
Pressure = 20668.899
Pressure trial 5: scale=1.1025000000000005
Pressure = 7805.29
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14254.455307068289
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.1025000000000005
Pressure = -9290.96608
Pressure trial 2: scale=1.0975000000000006
Pressure = 5708.7645
Pressure trial 3: scale=1.1000000000000005
Pressure = -2935.58545
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14424.460079345623
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0625000000000004
Pressure = 16003.8014
Pressure trial 2: scale=1.0725000000000005
Pressure = 9532.3145
Pressure trial 3: scale=1.0825000000000005
Pressure = -314.93029
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0825000000000005
Pressure = 2065.47471
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0825000000000005
Pressure = 4665.42864
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.1000000000000005
Pressure = -3135.13129
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.1000000000000005
Pressure = -2064.24582
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.1000000000000005
Pressure = 3984.2237
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2477.0696425611500 356.26932630057672
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0225000000000004
Pressure = 52526.4611
Pressure trial 2: scale=1.0325000000000004
Pressure = 9666.82045
Pressure trial 3: scale=1.0425000000000004
Pressure = 15680.2111
Pressure trial 4: scale=1.0525000000000004
Pressure = 7865.38634
Pressure trial 5: scale=1.0625000000000004
Pressure = -1063.97517
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2400, 2400, 1
Adaptive temp step = 100
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2608.7537560672481 244.08429620893182
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0625000000000004
Pressure = -5243.840638
Pressure trial 2: scale=1.0575000000000006
Pressure = -9238.107124
Pressure trial 3: scale=1.0525000000000007
Pressure = -19877.730806
Pressure trial 4: scale=1.0475000000000008
Pressure = 1088.28193
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0475000000000008
Pressure = 8066.260893
Pressure trial 2: scale=1.0575000000000008
Pressure = -8163.113
Pressure trial 3: scale=1.0525000000000009
Pressure = 10048.211332
Pressure trial 4: scale=1.0550000000000008
Pressure = -616.8003
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0550000000000008
Pressure = 9230.43072
Pressure trial 2: scale=1.0650000000000008
Pressure = -664.58842
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2718.3677384120756 106.30338361328855
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
3600 0 1 1
current fit
1 2718.3677384120756 106.30338361328855
possibilities:
current fit
0 2718.3677384120756 106.30338361328855
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -8.587057 0.129563 1006.533367 15.292452 -609.190462 -0.00000009 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -8.518008 0.192088 1492.275305 15.513753 2122.494912 0.00000063 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -8.451384 0.257091 1997.265405 15.684442 7874.446390 -0.00000122 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2400/1 -8.397546 0.308642 2397.746085 15.734891 20057.509285 -0.00001841 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 6.17376041e-08 Both original halves agree 11100 RESOLVED
2400/2 -8.259896 0.311314 2418.503485 17.482456 -726.642991 -0.00000328 down 6.40615914e-07 P1 (1) solid solid solid 0.00000000e+00 1.51458670e-06 Both original halves agree 11200 RESOLVED
2400/3 -8.265580 0.308737 2398.483540 17.360627 -8886.745794 -0.00000364 down 1.22184443e-07 P1 (1) solid solid solid 0.00000000e+00 3.68762981e-07 Both original halves agree 11300 RESOLVED
2400/4 -8.233116 0.310153 2409.490945 17.795129 -3106.768178 -0.00000559 down 8.83812967e-07 P1 (1) solid solid solid 0.00000000e+00 1.59449166e-06 Both original halves agree 11400 RESOLVED
2800/1 -8.133868 0.364827 2834.235220 18.530688 500.007206 0.00000599 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -8.004869 0.360645 2801.745195 21.792519 8135.021451 0.00000691 up 4.74991825e-05 P1 (1) liquid liquid liquid 4.02605303e-05 5.47378346e-05 Both original halves agree 21200 RESOLVED
2800/3 -7.966935 0.358871 2787.962650 24.297197 -2825.292183 0.00000366 up 4.48984509e-05 P1 (1) liquid liquid liquid 4.36893116e-05 4.44304566e-05 Both original halves agree 41300 RESOLVED
2800/4 -7.973994 0.358427 2784.514125 24.256289 -154.785666 0.00000434 up 3.27845385e-05 P1 (1) liquid liquid liquid 3.31942052e-05 3.23748718e-05 Both original halves agree 41400 RESOLVED
3200/1 -7.940080 0.409708 3182.898685 21.596405 11062.396656 0.00000692 up 9.48506272e-05 P1 (1) liquid liquid liquid 6.15410607e-05 1.12756674e-04 Both original halves agree 11100 RESOLVED
3200/2 -7.933893 0.405796 3152.508945 21.743138 14443.468125 0.00000430 up 4.31734093e-05 P1 (1) liquid liquid liquid 4.33351190e-05 3.19688635e-05 Both original halves agree 11200 RESOLVED
3200/3 -7.946476 0.416674 3237.018855 21.686473 15040.218065 0.00000361 up 6.61400577e-05 P1 (1) liquid liquid liquid 7.25067441e-05 5.97733712e-05 Both original halves agree 11300 RESOLVED
3200/4 -7.929558 0.408514 3173.626300 21.772816 12664.722540 0.00000646 up 4.25458398e-05 P1 (1) liquid liquid liquid 6.03780004e-05 2.47136793e-05 Both original halves agree 11400 RESOLVED
3600/1 -7.826539 0.460810 3579.897440 24.612858 6204.315113 0.00000464 up 5.06090558e-05 P1 (1) liquid liquid liquid 3.53793672e-05 6.58387445e-05 Both original halves agree 21100 RESOLVED
500/1 -8.652031 0.064646 502.218972 15.056515 1221.885214 -0.00000025 down 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 5.03163102e-09 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/08c7c4f8-e1e3-4572-a270-5544733bc2a5/BaHfO3/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 66
Total wall time = 3:39:36
Total seconds = 13176
Total GPU hours = 3.66
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2718.3677384120756
STD_LMP = 106.30338361328855
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.26805392
PBE_energy_eV_per_atom = -8.82317172
N_solid_PBE = 5
SEM_lammps_solid_PBE = 4.01401101e-02 eV/atom
SEM_PBE_solid = 4.06517968e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.97713944
PBE_energy_eV_per_atom = -8.52803304
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 4.54108931e-03 eV/atom
SEM_PBE_liquid = 3.51952245e-03 eV/atom
DH_LMP_raw_PBE = 0.29091447 eV/atom
DH_LMP_PBE = 0.29091447 eV/atom
DH_PBE = 0.29513869 eV/atom
STD_DH_LMP_PBE = 4.03961623e-02 eV/atom
STD_DH_PBE = 4.08038677e-02 eV/atom
COV_DH_PBE_LMP = 1.64752006e-03 (eV/atom)^2
Cp_solid_PBE = 3.85725781e-04 eV/atom/K
Cp_liquid_PBE = 3.85725781e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.29513869 eV/atom
MT_PBE = 2757.83970224 K
STD_PBE = 108.51461029 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2718.3677384120756
STD_LMP = 106.30338361328855
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Ba1 Hf1 O3 1.0 -0.0002637900000000 -4.1700416200000001 0.0025250300000000 -4.1690904399999997 0.0001778300000000 -0.0025225200000000 0.0024841800000000 -0.0029373400000000 -4.1703748599999999 Ba Hf O 1 1 3 direct 0.9879242200000000 0.9999652000000000 0.9964249600000000 Ba 0.4880073900000000 0.4999867300000000 0.4978753300000000 Hf 0.4880311500000000 0.0000082000000000 0.4988901400000000 O 0.9879967100000000 0.5000267400000000 0.4988653500000000 O 0.4880415300000000 0.5000121300000000 0.9979412200000000 O
No output files have been received yet.