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:
-4.6334992999999995 6.5527562000000001 -8.0254566199999999
-9.2669986199999990 -6.5527562000000001 -2.0200000001580065E-006
-4.6334992999999995 6.5527562000000001 8.0254566199999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.350 11.350 11.350 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-3.5969925467998126E-002 -7.1939869043194674E-002 -3.5969943575196547E-002
5.0869186239979200E-002 -5.0869179728330820E-002 5.0869173436253773E-002
-6.2301750999932508E-002 0.0000000000000000 6.2301750999932508E-002
In SUPER-cell, number of atoms: 64 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps
['Ge']
elements: ['Ge']
counts: [64]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = -982.354667
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5703.384760
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4322.148810
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 6491.850779
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -2048.402210
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4953.334336
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8275.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8266.7864716044405
500 1 0 1
1000 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
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2744.798196
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3014.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3012.8541575109375
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 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
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1761.644503
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/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
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 2999.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3001.5380839386034
500 1 0 1
625 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 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
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -272.039734
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2442.124129
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1141.973174
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3192.181200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4335.811250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2266.528670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 749.25 K
Uncertainty = 1611.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 749.24790297499999 1616.4393606859035
500 1 0 1
625 4 0 4
750 2 2 4
1000 0 1 1
1500 0 1 1
2000 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
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5109.004850
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3349.459939
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 798.36 K
Uncertainty = 144.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 798.73294795476863 144.84414081104430
500 1 0 1
625 4 0 4
750 2 2 4
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 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
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = -5033.226330
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 2
Current scale = 1.0050000000000001
Pressure = -474.224744
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = -863.420620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = -1005.535379
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 748.99 K
Uncertainty = 34.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 749.03003687417197 34.207582328409167
500 1 0 1
625 4 0 4
750 2 2 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 749.03003687417197 34.207582328409167
possibilities:
current fit
0 749.03003687417197 34.207582328409167
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 -4.175771 0.128099 998.821033 23.669006 1903.080815 0.00000223 up 5.510e-05 P1 (1)
1500/1 -4.008595 0.193433 1508.244980 24.183335 882.720255 -0.00000256 down 1.810e-04 P1 (1)
2000/1 -3.955387 0.259813 2025.830605 25.641181 523.984716 0.00000170 up 3.470e-04 P1 (1)
500/1 -4.343653 0.064275 501.169415 24.354883 -338.355045 -0.00000417 down 6.870e-07 P1 (1)
625/1 -4.334366 0.080391 626.832324 24.424958 -2553.834992 -0.00000691 down 5.450e-07 P1 (1)
625/2 -4.328309 0.081363 634.410880 24.496482 -4941.624472 -0.00000588 down 2.200e-06 P1 (1)
625/3 -4.369890 0.081111 632.442615 24.467495 -4232.390537 -0.00001660 down 2.760e-07 P1 (1)
625/4 -4.370555 0.082627 644.263825 24.596569 -3904.577215 -0.00001260 down 1.470e-06 P1 (1)
750/1 -4.344411 0.102623 800.176651 24.479922 -3074.593077 -0.00001779 down 5.510e-06 P1 (1)
750/2 -4.395742 0.098670 769.352579 24.370041 -253.456546 -0.00002403 down 1.980e-06 P1 (1)
750/3 -4.275657 0.097505 760.272915 24.135827 -1821.009889 -0.00000690 down 7.320e-06 P1 (1)
750/4 -4.299063 0.097883 763.217542 24.075136 973.583513 -0.00000699 down 2.240e-06 P1 (1)
875/1 -4.233155 0.112584 877.842636 23.731587 4432.354001 -0.00000482 down 1.510e-05 P1 (1)
875/2 -4.193947 0.113256 883.087270 23.713088 1315.118166 0.00000200 up 2.900e-05 P1 (1)
875/3 -4.255118 0.115349 899.404918 23.950421 2662.757320 -0.00000783 down 1.500e-05 P1 (1)
875/4 -4.234309 0.113003 881.114857 23.939796 -32.394658 -0.00000174 down 1.350e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 748.97 K
Uncertainty = 34.28 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/cost_table.out
Collected 36 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 36
Total wall time = 1:27:23
Total seconds = 5243
Total GPU hours = 1.46
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 748.9741868249516
STD_LMP = 34.276875139701886
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.35825586
PBE_energy_eV_per_atom = -4.32958862
N_solid_PBE = 6
SEM_lammps_solid_PBE = 1.55065514e-02 eV/atom
SEM_PBE_solid = 1.54055919e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.27043025
PBE_energy_eV_per_atom = -4.24508789
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 2.88170904e-02 eV/atom
SEM_PBE_liquid = 2.84114357e-02 eV/atom
DH_LMP_raw_PBE = 0.08782561 eV/atom
DH_LMP_PBE = 0.09896358 eV/atom
DH_PBE = 0.09563869 eV/atom
STD_DH_LMP_PBE = 3.27242698e-02 eV/atom
STD_DH_PBE = 3.23193741e-02 eV/atom
COV_DH_PBE_LMP = 1.05641184e-03 (eV/atom)^2
Cp_solid_PBE = -4.45518750e-05 eV/atom/K
Cp_liquid_PBE = 8.50846250e-04 eV/atom/K
Cp_avg_PBE = -6.68278125e-05 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.08450072 eV/atom
MT_PBE = 723.81083924 K
STD_PBE = 35.49000357 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 748.9741868249516
STD_LMP = 34.276875139701886
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.35825586
R2SCAN_energy_eV_per_atom = -13.65448396
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 1.55065514e-02 eV/atom
SEM_R2SCAN_solid = 2.07304374e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -4.27043025
R2SCAN_energy_eV_per_atom = -13.53851777
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 2.88170904e-02 eV/atom
SEM_R2SCAN_liquid = 3.90206682e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.08782561 eV/atom
DH_LMP_R2SCAN = 0.09896358 eV/atom
DH_R2SCAN = 0.12710415 eV/atom
STD_DH_LMP_R2SCAN = 3.27242698e-02 eV/atom
STD_DH_R2SCAN = 4.41855585e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.44153243e-03 (eV/atom)^2
Cp_solid_R2SCAN = -4.45518750e-05 eV/atom/K
Cp_liquid_R2SCAN = 8.50846250e-04 eV/atom/K
Cp_avg_R2SCAN = -6.68278125e-05 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.11596618 eV/atom
MT_R2SCAN = 961.94710342 K
STD_R2SCAN = 53.41192990 K
=== DFT corrections end ===
Ge2 1.0 3.4751244799999998 0.0000000000000000 2.0063646600000000 1.1583748300000001 3.2763781000000001 2.0063646600000000 0.0000000000000000 0.0000000000000000 4.0127283100000000 Ge 2 direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 Ge 0.1250000000000000 0.1250000000000000 0.1250000000000000 Ge
No output files have been received yet.