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:
9.3485938799999992 8.7388600000002370E-003 6.6211744599999998
-4.6682984000000003 8.1004811399999994 6.6201373800000001
-4.6722684399999999 -8.0926356399999992 6.6076205199999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.456 11.456 11.445 90.000 90.000 89.886
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
7.1306204378938559E-002 -3.5713598316661738E-002 -3.5671221034789501E-002
-5.6402627766930588E-005 6.1724475685063021E-002 -6.1784882450413414E-002
5.0351753914016868E-002 5.0343413712789713E-002 5.0446592234304463E-002
In SUPER-cell, number of atoms: 128 total: 128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
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/projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps
['Fe']
elements: ['Fe']
counts: [128]
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 = 6511.193270
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -39155.387400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -16578.360000
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 6511.193270
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -5079.527120
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 18798.517250
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -16634.712800
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = 890.948760
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 21796.066100
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -11432.144540
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = 4041.444138
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0112500000000004
==============================
Iteration 1
Current scale = 1.0112500000000004
Pressure = 26013.590000
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = -6537.453840
Step reduced to 0.005
New scale = 1.0162500000000005
==============================
Iteration 3
Current scale = 1.0162500000000005
Pressure = 8710.821874
Step reduced to 0.0025
New scale = 1.0187500000000005
==============================
Iteration 4
Current scale = 1.0187500000000005
Pressure = 2995.398340
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7244.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7238.6514755570415
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = -7836.115116
Step reduced to 0.005
New scale = 1.0137500000000006
==============================
Iteration 2
Current scale = 1.0137500000000006
Pressure = 8066.736800
Step reduced to 0.0025
New scale = 1.0162500000000005
==============================
Iteration 3
Current scale = 1.0162500000000005
Pressure = -564.496290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6964.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6982.7412195932657
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = 37.175678
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6985.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 7002.5474587159306
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0162500000000005
==============================
Iteration 1
Current scale = 1.0162500000000005
Pressure = 374.662152
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0162500000000005
==============================
Iteration 1
Current scale = 1.0162500000000005
Pressure = -3607.827889
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0162500000000005
==============================
Iteration 1
Current scale = 1.0162500000000005
Pressure = -2112.635451
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = -2616.001032
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = -3709.320600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = -1549.113073
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1888.34 K
Uncertainty = 4583.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1888.3384154224200 4589.0686893474585
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = 3482.511690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = 3868.589934
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps
['Fe']
elements: ['Fe']
counts: [128]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1883.48 K
Uncertainty = 4512.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1883.4812595537139 4537.0498274119009
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 0 2 2
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = 3882.277175
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0187500000000005
==============================
Iteration 1
Current scale = 1.0187500000000005
Pressure = -1692.897427
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1904.15 K
Uncertainty = 45.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1903.8131648699082 45.543646995266698
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 0 4 4
current fit
1 1903.8131648699082 45.543646995266698
possibilities:
current fit
0 1903.8131648699082 45.543646995266698
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 -8.332872 0.129848 1008.483670 12.019631 -2809.945168 -0.00000055 down 2.400e-08
1500/1 -8.239615 0.193923 1506.134815 12.004442 11686.553755 -0.00000221 down 1.010e-07
1750/1 -8.178326 0.225303 1749.856965 12.176755 4762.536746 -0.00001209 down 6.020e-08
1750/2 -8.173999 0.225282 1749.688760 12.121218 9161.436795 -0.00000628 down 7.950e-08
1750/3 -8.181907 0.226165 1756.551345 12.114249 10029.591680 -0.00000538 down 1.740e-07
1750/4 -8.180942 0.226509 1759.220125 12.103053 11729.334815 -0.00000512 down 3.660e-08
1875/1 -7.973101 0.240835 1870.485610 12.646622 3573.537261 0.00000652 up 3.450e-05
1875/2 -8.146223 0.240752 1869.839060 12.185214 10236.245075 -0.00000523 down 5.480e-09
1875/3 -8.139785 0.241338 1874.396435 12.282740 2039.613625 -0.00001263 down 8.790e-08
1875/4 -8.146060 0.245426 1906.144510 12.293415 437.599989 -0.00001664 down 3.490e-07
2000/1 -7.937689 0.255693 1985.885635 12.884209 -6458.117630 0.00000241 up 4.100e-05
2000/2 -7.939440 0.259381 2014.527145 12.917670 -9093.145140 0.00000215 up 3.730e-05
2000/3 -7.943850 0.258458 2007.360740 12.874102 -6555.889797 0.00000261 up 5.250e-05
2000/4 -7.944341 0.256079 1988.882425 12.852055 -4544.324018 0.00000265 up 5.470e-05
500/1 -8.404329 0.063734 495.002799 11.936815 -207.643226 0.00000028 up 2.250e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1903.93 K
Uncertainty = 45.64 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f1b71acc-dfcb-4787-b359-3447ced93768/Fe2/Dir_lammps/cost_table.out
Collected 43 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 43
Total wall time = 38:42:24
Total seconds = 139344
Total GPU hours = 38.71
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1903.9313556200207
STD_LMP = 45.63987693820737
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.15546451
PBE_energy_eV_per_atom = -7.77914222
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.95087367
PBE_energy_eV_per_atom = -7.61570180
DH_LMP_raw_PBE = 0.20459084 eV/atom
DH_LMP_PBE = 0.17022459 eV/atom
DH_PBE = 0.12907418 eV/atom
Cp_solid_PBE = 1.93133318e-04 eV/atom/K
Cp_liquid_PBE = 2.07806250e-04 eV/atom/K
Cp_avg_PBE = 2.00469784e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.16344043 eV/atom
MT_PBE = 1443.67142751 K
Fe2 1.0 2.3361450900000000 0.0001116700000000 -0.8258229300000000 -1.1680779800000001 2.0230472399999999 -0.8260822000000000 1.1700738700000000 2.0273050000000001 3.3103279600000000 Fe 2 direct 0.5000000200000000 0.5000000800000000 0.4999999900000000 Fe 0.9999999800000000 0.9999999200000000 0.0000000100000000 Fe
No output files have been received yet.