Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0374948 ± 0.00448 eV/atom
3.6177 ± 0.432 kJ/mol of atoms
|
5.45816e-05 ± 7.06e-06
eV/(atom K)
5.26633 ± 0.681 J/(mol of atoms K)
|
| PBE |
0.0359313 ± 0.00404 eV/atom
3.46684 ± 0.39 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
5.26633 ± 0.681 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) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— 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] |
|---|---|---|
| 34.092 ± 3.15 | 38.2797 ± 1.71 | 4.1877 ± 3.58 |
=======================================================================================================
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:
11.193570150537070 6.4483730248524749 -8.1667337065160009E-003
7.4832833682004960 -12.933311978012650 1.2316494860704000E-002
11.193570150537070 6.4483730248524749 -8.1667337065160009E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.918 14.942 12.918 89.892 0.000 89.892
In UNIT-cell, number of atoms: 12 20 72 total: 104
Inverse Matrix is:
-236002686541937.25 -0.0000000000000000 236002686541937.25
-1792248290091933.0 -0.0000000000000000 1792248290091933.0
-1.7386140733179986E+018 -0.0000000000000000 1.7386140733179986E+018
In SUPER-cell, number of atoms: 0 0 0 total: 0
POSCAR_STRCT atoms = 0
Too few atoms: 0 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
11.193570150537070 6.4483730248524749 -8.1667337065160009E-003
7.4832833682004960 -12.933311978012650 1.2316494860704000E-002
11.193570150537070 6.4483730248524749 -8.1667337065160009E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.918 14.942 12.918 89.892 0.000 89.892
In UNIT-cell, number of atoms: 12 20 72 total: 104
Inverse Matrix is:
-236002686541937.25 -0.0000000000000000 236002686541937.25
-1792248290091933.0 -0.0000000000000000 1792248290091933.0
-1.7386140733179986E+018 -0.0000000000000000 1.7386140733179986E+018
In SUPER-cell, number of atoms: 0 0 0 total: 0
POSCAR_STRCT atoms = 0
Too few atoms: 0 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
-6.6732965344539997E-003 -7.3033620991940001E-003 25.743332783083421
11.193570150537070 6.4483730248524749 -8.1667337065160009E-003
-7.4832833682004960 12.933311978012650 -1.2316494860704000E-002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
25.743 12.918 14.942 90.109 90.054 90.057
In UNIT-cell, number of atoms: 12 20 72 total: 104
Inverse Matrix is:
5.2728950520401547E-006 6.7003325517878298E-002 -3.3406941630230842E-002
4.0043345604770790E-005 3.8768508925047233E-002 5.7990287913883040E-002
3.8845021973835880E-002 2.8367481586559976E-005 7.7919065396104134E-006
In SUPER-cell, number of atoms: 24 40 144 total: 208
POSCAR_STRCT atoms = 208
Accepted radius = 13 with 208 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/3053a47e-beb9-4fad-9cb7-76580e27f663/Na12U20Cl72/Dir_lammps
['Na', 'U', 'Cl']
elements: ['Na', 'U', 'Cl']
counts: [24, 40, 144]
solid atom IDs: 1:208
liquid atom IDs: 209:416
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 = 28480.369
Pressure trial 2: scale=1.01
Pressure = 19924.0032
Pressure trial 3: scale=1.02
Pressure = 12499.78339
Pressure trial 4: scale=1.03
Pressure = 6733.93731
Pressure trial 5: scale=1.04
Pressure = 1483.645438
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=1.04
Pressure = 14981.35497
Pressure trial 2: scale=1.05
Pressure = 10222.4794
Pressure trial 3: scale=1.06
Pressure = 6033.778397
Pressure trial 4: scale=1.07
Pressure = 2609.39047
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3494.5624112298974
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.04
Pressure = 8993.73286
Pressure trial 2: scale=1.05
Pressure = 4499.49115
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 511.99808600000000 3517.2028988623497
500 1 0 1
750 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/1, step_param=1000
Pressure trial 1: scale=1.05
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 630.71474200000000 3493.9179045393125
500 1 0 1
625 1 0 1
750 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 606.982381
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 618.28775
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/4, step_param=1300
Pressure trial 1: scale=1.05
Pressure = 2668.99611
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 4261.55493
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 3954.99195
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.05
Pressure = 4674.181552
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 686.94848707013921 34.238271526470719
500 1 0 1
625 4 0 4
750 0 4 4
1000 0 1 1
current fit
1 686.94848707013921 34.238271526470719
possibilities:
current fit
0 686.94848707013921 34.238271526470719
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 -5.087655 0.128527 996.722741 38.355842 2071.635963 0.00000157 up 3.22101801e-05 P1 (1) liquid liquid liquid 3.10439918e-05 3.33763684e-05 Both original halves agree 21100 RESOLVED
500/1 -5.201456 0.064288 498.549381 30.609471 -1814.023127 -0.00000015 down 5.42532298e-07 P1 (1) solid solid solid 5.33634371e-07 5.51430225e-07 Both original halves agree 11100 RESOLVED
625/1 -5.177734 0.080900 627.377051 31.208280 -0.393864 0.00000028 up 4.92422954e-07 P1 (1) solid solid solid 1.15310721e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED
625/2 -5.177374 0.080694 625.782882 31.253938 -654.941485 0.00000050 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
625/3 -5.175602 0.080494 624.226182 31.194638 334.156661 0.00000091 up 1.96036973e-06 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
625/4 -5.164485 0.080725 626.020673 38.095175 -207.982463 0.00000032 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.18250968e-07 Both original halves agree 61400 RESOLVED
750/1 -5.134690 0.095840 743.236020 39.687637 30.070036 0.00000052 up 1.07521127e-05 P1 (1) liquid liquid liquid 1.02960353e-05 1.12081901e-05 Both original halves agree 51100 RESOLVED
750/2 -5.138344 0.097002 752.244830 38.149415 926.757656 0.00000068 up 1.31767253e-05 P1 (1) liquid liquid liquid 1.43703430e-05 1.19831075e-05 Both original halves agree 31200 RESOLVED
750/3 -5.136227 0.097147 753.372995 40.553775 215.887240 0.00000037 up 2.18338007e-05 P1 (1) liquid liquid liquid 2.44191093e-05 1.92484921e-05 Both original halves agree 61300 RESOLVED
750/4 -5.139470 0.097117 753.143429 34.789337 1976.475139 0.00000117 up 1.19347512e-05 P1 (1) liquid liquid liquid 9.81621968e-06 1.40532827e-05 Both original halves agree 21400 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/3053a47e-beb9-4fad-9cb7-76580e27f663/Na12U20Cl72/Dir_lammps/cost_table.out
Collected 28 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns) = 28
Total wall time = 21:26:15
Total seconds = 77175
Total GPU hours = 21.44
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE+U
N rows with PBE energy = 7
MT_LMP = 686.9484870701392
STD_LMP = 34.23827152647072
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.17354958
PBE_energy_eV_per_atom = -4.54064901
N_solid_PBE = 4
SEM_lammps_solid_PBE = 2.90953928e-03 eV/atom
SEM_PBE_solid = 2.46105306e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.13605481
PBE_energy_eV_per_atom = -4.50471770
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 3.40322248e-03 eV/atom
SEM_PBE_liquid = 3.20077184e-03 eV/atom
DH_LMP_raw_PBE = 0.03749477 eV/atom
DH_LMP_PBE = 0.03749477 eV/atom
DH_PBE = 0.03593131 eV/atom
STD_DH_LMP_PBE = 4.47742583e-03 eV/atom
STD_DH_PBE = 4.03753917e-03 eV/atom
COV_DH_PBE_LMP = 1.49432083e-05 (eV/atom)^2
DH_raw_PBE = 0.03593131 eV/atom
MT_PBE = 658.30396127 K
STD_PBE = 55.80898677 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 686.9484870701392
STD_LMP = 34.23827152647072
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 ===
generated by phonopy
1.0
14.9352118346373182 -0.0182829641538500 -0.0020084862761640
-3.7416416841002480 6.4666559890063251 -0.0061582474303520
-0.0066732965344540 -0.0073033620991940 25.7433327830834209
Na U Cl
12 20 72
Direct
0.4996933728807337 0.0005622125351904 0.0856087266214818
0.9996153822402074 0.0005470823288576 0.0848330085826832
0.4996153822402072 0.0005470823288576 0.5848330085826832
0.9996933728807338 0.0005622125351904 0.5856087266214818
0.1660949445044741 0.6651881984241618 0.0400125370343428
0.6661046812322520 0.6650184129691902 0.0396941959191652
0.1661046812322519 0.6650184129691902 0.5396941959191652
0.6660949445044743 0.6651881984241618 0.5400125370343427
0.4999692921014752 0.9992908870658691 0.4118751842517940
0.9999658245818581 0.9993516203037872 0.4111447583112859
0.4999658245818579 0.9993516203037870 0.9111447583112859
0.9999692921014753 0.9992908870658690 0.9118751842517940
0.3323889149993667 0.3320152158093250 0.1213131410548397
0.8324624400432000 0.3320917170718811 0.1210285887217773
0.3324624400432002 0.3320917170718811 0.6210285887217772
0.8323889149993668 0.3320152158093249 0.6213131410548398
0.1672397150908180 0.6692343695367811 0.2040683106744124
0.6673939405590869 0.6694963480836008 0.2039527867979826
0.1673939405590870 0.6694963480836009 0.7039527867979827
0.6672397150908180 0.6692343695367812 0.7040683106744123
0.3332775257122309 0.3354976707583845 0.2863234509803185
0.8331905536888990 0.3352602885417715 0.2864349980695495
0.3331905536888990 0.3352602885417715 0.7864349980695494
0.8332775257122309 0.3354976707583846 0.7863234509803184
0.1673639270162096 0.6649519958932069 0.3720019758757782
0.6673118582224195 0.6649236410605791 0.3723049976782208
0.1673118582224193 0.6649236410605791 0.8723049976782209
0.6673639270162096 0.6649519958932069 0.8720019758757781
0.3339539260322362 0.3323541221686944 0.4572267384253070
0.8339938765027910 0.3324316101571637 0.4575088932211780
0.3339938765027909 0.3324316101571637 0.9575088932211780
0.8339539260322363 0.3323541221686943 0.9572267384253069
0.1926091444959027 0.2929081418545143 0.0380045895675388
0.6925424602442193 0.2926578643038757 0.0378753044821562
0.1925424602442193 0.2926578643038757 0.5378753044821563
0.6926091444959027 0.2929081418545143 0.5380045895675387
0.0395455053246442 0.3849732282745426 0.1241580431910644
0.5396644786100959 0.3851167354585275 0.1242515288118416
0.0396644786100959 0.3851167354585275 0.6242515288118415
0.5395455053246443 0.3849732282745426 0.6241580431910644
0.3529189917746115 0.0913487425902981 0.0388998181938892
0.8527687234816175 0.0911308211184059 0.0386309898419698
0.3527687234816176 0.0911308211184059 0.5386309898419698
0.8529189917746116 0.0913487425902981 0.5388998181938892
0.3077940849952948 0.6940044073054336 0.1246006390083810
0.8079918250698074 0.6941106578233625 0.1243892325715800
0.3079918250698073 0.6941106578233622 0.6243892325715801
0.8077940849952948 0.6940044073054336 0.6246006390083809
0.4535538027838922 0.6145174036887620 0.0385472424361691
0.9534983555114490 0.6144925582177720 0.0382242258335019
0.4534983555114488 0.6144925582177720 0.5382242258335018
0.9535538027838922 0.6145174036887620 0.5385472424361690
0.1517073343307372 0.9202787510467942 0.1242810759108435
0.6519066910208998 0.9202818866175576 0.1241530031151165
0.1519066910208998 0.9202818866175576 0.6241530031151166
0.6517073343307372 0.9202787510467944 0.6242810759108435
0.1936353024653531 0.3032259311893887 0.2058818626076063
0.6938498970839651 0.3035351657067913 0.2057879695091897
0.1938498970839650 0.3035351657067914 0.7057879695091896
0.6936353024653532 0.3032259311893886 0.7058818626076063
0.0425731419152242 0.3906954699571475 0.2886392621273918
0.5427180800122887 0.3912918836283986 0.2886200573448023
0.0427180800122887 0.3912918836283986 0.7886200573448022
0.5425731419152243 0.3906954699571475 0.7886392621273918
0.3481086500555908 0.0851735710137327 0.2060459720223868
0.8480054871221542 0.0851336011721873 0.2060191600647902
0.3480054871221542 0.0851336011721873 0.7060191600647902
0.8481086500555908 0.0851735710137327 0.7060459720223867
0.3061923898804536 0.6970136404355778 0.2886226269862653
0.8060021115088336 0.6966703902546704 0.2888428554024997
0.3060021115088334 0.6966703902546704 0.7888428554024998
0.8061923898804536 0.6970136404355778 0.7886226269862654
0.4579315621215901 0.6109909169058473 0.2058217640696588
0.9577973876463198 0.6105105226319588 0.2059003098219762
0.4577973876463199 0.6105105226319588 0.7059003098219762
0.9579315621215900 0.6109909169058473 0.7058217640696588
0.1526461312243692 0.9143157743294944 0.2891911297230598
0.6528067390371518 0.9143748510368535 0.2892858384698562
0.1528067390371519 0.9143748510368535 0.7892858384698562
0.6526461312243692 0.9143157743294946 0.7891911297230598
0.1941749516119442 0.3022698914708427 0.3703836765032603
0.6940885671136148 0.3021346124096574 0.3707064542724137
0.1940885671136148 0.3021346124096574 0.8707064542724138
0.6941749516119441 0.3022698914708426 0.8703836765032603
0.0398612146317271 0.3827962796717526 0.4517929134262236
0.5398027457312788 0.3826708116555055 0.4519496430183993
0.0398027457312789 0.3826708116555055 0.9519496430183993
0.5398612146317272 0.3827962796717526 0.9517929134262237
0.3492568016549627 0.0871689385287852 0.3705144602170454
0.8490743087034874 0.0871814756591128 0.3707076232921606
0.3490743087034873 0.0871814756591128 0.8707076232921607
0.8492568016549629 0.0871689385287852 0.8705144602170455
0.3090580206834311 0.6976502837650745 0.4516755861908461
0.8093663728556820 0.6980007359685076 0.4517703658809550
0.3093663728556820 0.6980007359685075 0.9517703658809549
0.8090580206834311 0.6976502837650745 0.9516755861908460
0.4568405958300725 0.6110754909208873 0.3708283673118031
0.9567501542814095 0.6107138827882548 0.3707842755442410
0.4567501542814096 0.6107138827882548 0.8707842755442408
0.9568405958300726 0.6110754909208874 0.8708283673118031
0.1514384917653151 0.9207341405949552 0.4509367850686637
0.6514993220123130 0.9205751472962350 0.4512763892736733
0.1514993220123129 0.9205751472962351 0.9512763892736734
0.6514384917653150 0.9207341405949550 0.9509367850686639
No output files have been received yet.