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)
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*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -14.511086900000000
4.1199999998298154E-006 14.217907360000000 8.8817841970012523E-016
15.080372700000000 6.0000000000000008E-008 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.511 14.218 15.080 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-1.7127886216481025E-026 -2.7983594263029279E-010 6.6311358471929621E-002
4.3049151284621124E-018 7.0333838495343901E-002 -1.9215401393153042E-008
-6.8912825544446291E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 180 total: 180
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/projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps
['Ag']
elements: ['Ag']
counts: [180]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 24852.369000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3646.792539
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 43656.975200
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 24933.508600
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 9129.162050
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = -4316.395972
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 22960.060580
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 11542.078560
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 1497.105480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 16491.945920
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 8100.176440
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 1344.802231
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/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 = 7588.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7590.1971673935905
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
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 9395.608110
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -804.674963
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/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 = 7600.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7608.2153071667162
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
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = -6346.066336
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -538.676218
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/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 = 3503.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3501.2113927751811
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
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -5519.401830
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 513.341920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 2476.395330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 3675.340330
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -455.582460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -3547.194497
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -558.159870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 763.39 K
Uncertainty = 240.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 762.83470079841686 240.49279877656076
500 1 0 1
1000 1 3 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
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 30764.603800
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 11578.233600
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -3584.504373
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
750, 750, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 877.04 K
Uncertainty = 147.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 876.28479174069162 147.75048874519365
500 1 0 1
750 1 0 1
1000 1 3 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
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1443.292135
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
875, 875, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 937.23 K
Uncertainty = 83.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 936.31768165715744 84.268704213912812
500 1 0 1
750 1 0 1
875 1 0 1
1000 1 3 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
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3749.399920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4026.570600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6596.933560
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -6448.905028
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -331.786737
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 974.78 K
Uncertainty = 32.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 974.73672301555246 32.935515198002101
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 974.73672301555246 32.935515198002101
possibilities:
current fit
0 974.73672301555246 32.935515198002101
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 -2.622106 0.128949 1000.374376 20.201048 1305.083938 0.00000029 up 2.550e-06
1000/2 -2.599117 0.127941 992.549429 20.508966 486.385394 0.00000427 up 1.220e-05
1000/3 -2.583685 0.129381 1003.726189 20.745079 61.429207 0.00000498 up 2.130e-05
1000/4 -2.599079 0.128755 998.870041 20.505346 979.275467 0.00000266 up 1.120e-05
1125/1 -2.544929 0.144553 1121.423970 21.378851 -2210.760723 0.00000428 up 3.440e-05
1125/2 -2.545319 0.145065 1125.398215 21.416643 -2953.348303 0.00000484 up 3.260e-05
1125/3 -2.544585 0.143277 1111.527625 21.371162 -1517.538487 0.00000585 up 3.090e-05
1125/4 -2.547009 0.145125 1125.862530 21.407049 -3367.044126 0.00000432 up 2.540e-05
1250/1 -2.517179 0.161571 1253.447915 21.891399 -3662.364671 0.00000436 up 4.870e-05
1500/1 -2.462841 0.193475 1500.960095 22.787786 -2950.746779 0.00000540 up 5.770e-05
2000/1 -2.374521 0.255687 1983.588810 24.297275 1040.178326 0.00000744 up 1.290e-04
500/1 -2.757112 0.064265 498.562515 18.707413 67.654700 -0.00000014 down 5.960e-08
750/1 -2.721269 0.095687 742.330741 18.974002 4839.595318 -0.00000158 down 1.110e-07
875/1 -2.690796 0.112731 874.557272 19.294882 5349.901070 -0.00000293 down 1.100e-07
875/2 -2.693982 0.113061 877.111214 19.316085 2994.616593 -0.00000669 down 1.870e-07
875/3 -2.673450 0.113749 882.452785 19.723547 -4011.148314 -0.00000444 down 2.670e-06
875/4 -2.665402 0.114342 887.048933 19.726662 -819.396296 -0.00000476 down 2.150e-06
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 974.69 K
Uncertainty = 32.85 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 49
Total wall time = 14:54:40
Total seconds = 53680
Total GPU hours = 14.91
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 974.6920112917284
STD_LMP = 32.85119883216438
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -2.67256465
PBE_energy_eV_per_atom = -2.52917125
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.59363074
PBE_energy_eV_per_atom = -2.44804533
DH_LMP_raw_PBE = 0.07893391 eV/atom
DH_LMP_PBE = 0.05521537 eV/atom
DH_PBE = 0.05740738 eV/atom
Cp_solid_PBE = 2.63132878e-04 eV/atom/K
Cp_liquid_PBE = 2.11237825e-04 eV/atom/K
Cp_avg_PBE = 2.37185351e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.08112591 eV/atom
MT_PBE = 1013.38643952 K
Ag1 1.0 2.5133954500000000 0.0000000100000000 1.4511086900000001 0.8377991700000000 2.3696512300000001 1.4511086900000001 0.0000000000000000 -0.0000000000000000 2.9022173800000002 Ag 1 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Ag
No output files have been received yet.