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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-7.6959815599999999 0.0000000000000000 -8.8865543599999999
-7.6959815599999999 0.0000000000000000 8.8865543600000017
1.0100000000790033E-006 10.883760960000000 8.8817841970012523E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.756 11.756 10.884 90.000 90.000 98.213
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-6.4968970637710316E-002 -6.4968970637710302E-002 0.0000000000000000
6.0290427766977846E-009 6.0290427675147150E-009 9.1880003950399164E-002
-5.6264777071593802E-002 5.6264777071593802E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 24 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.1306536999999999 7.2558406399999997 -8.8865543599999999
-10.261309420000000 -7.2558406399999997 0.0000000000000000
-5.1306536999999999 7.2558406399999997 8.8865543599999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.567 12.567 12.567 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.2484485318855158E-002 -6.4968970637710316E-002 -3.2484485318855158E-002
4.5940004989720964E-002 -4.5939995946156810E-002 4.5940004989720964E-002
-5.6264777071593816E-002 0.0000000000000000 5.6264777071593816E-002
In SUPER-cell, number of atoms: 32 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 12 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps
['K', 'Cl']
elements: ['K', 'Cl']
counts: [32, 32]
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 = 11709.448600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6696.757090
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 2390.605178
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16288.121800
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 12512.311850
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 9515.508580
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 7101.195670
New scale = 1.06
==============================
Iteration 5
Current scale = 1.06
Pressure = 4764.823100
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 10935.394680
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 9755.225050
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 7925.751170
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 6305.158050
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 4313.161170
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 8896.141840
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 7381.082530
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 6440.838160
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 5967.964830
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 4715.778922
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/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 = 8264.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8257.1299369954650
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 12826.263180
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 9256.639370
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 6327.638717
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 4071.795310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/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
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8273.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8267.2558074123026
500 1 0 1
750 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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6765.825174
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5018.687810
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3409.436050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7548.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7554.1841016637145
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1853.201827
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2000.699176
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2098.982887
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5226.931290
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3178.550180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3946.367750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3752.951894
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1003.47 K
Uncertainty = 3339.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1003.4669530880000 3343.0928452263092
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
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: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 7485.439020
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 4750.585800
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 995.96 K
Uncertainty = 1871.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 995.96133237999993 1872.7793819471522
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 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: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3699.820260
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1030.76 K
Uncertainty = 96.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1030.8340684087823 96.648706415131556
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
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 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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2717.358220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3299.966290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3661.951400
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 999.06 K
Uncertainty = 33.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 999.19399654120696 33.891191388962348
500 1 0 1
750 1 0 1
875 4 0 4
1000 2 2 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 999.19399654120696 33.891191388962348
possibilities:
current fit
0 999.19399654120696 33.891191388962348
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 -3.200890 0.125144 975.782922 41.936104 1129.339370 0.00000491 up 1.820e-05
1000/2 -3.226971 0.127615 995.045579 41.714426 -2528.309425 -0.00000057 down 8.480e-07
1000/3 -3.205428 0.130164 1014.920193 42.171180 -120.259756 0.00000087 up 2.030e-06
1000/4 -3.160509 0.127162 991.510432 43.762650 1235.269922 0.00000361 up 4.950e-05
1125/1 -3.140216 0.144363 1125.636105 44.318049 2517.121705 0.00000451 up 5.710e-05
1125/2 -3.146203 0.145805 1136.881120 44.499358 1874.396047 0.00000226 up 6.090e-05
1125/3 -3.141623 0.143923 1122.201580 44.728951 1609.491723 0.00000330 up 6.790e-05
1125/4 -3.132734 0.142250 1109.156064 44.492491 1985.594100 0.00000489 up 6.390e-05
1250/1 -3.118739 0.157900 1231.188510 45.197432 2449.080433 0.00000525 up 7.610e-05
1500/1 -3.073665 0.191852 1495.920620 47.259159 2590.940388 0.00000531 up 1.720e-04
2000/1 -3.003824 0.253861 1979.417040 51.963842 3532.793665 0.00000342 up 1.730e-04
500/1 -3.358395 0.064067 499.547940 35.175853 -1218.606369 0.00000078 up 2.340e-07
750/1 -3.313671 0.097127 757.324381 36.852486 -1708.439571 -0.00000209 down 1.030e-08
875/1 -3.284542 0.112343 875.964297 38.436138 -1510.697383 -0.00000317 down 4.840e-08
875/2 -3.285655 0.111749 871.331502 38.153059 -1737.966683 -0.00000316 down 7.610e-07
875/3 -3.272829 0.111746 871.311439 39.325235 -3462.339770 -0.00000531 down 9.590e-07
875/4 -3.280212 0.113552 885.392778 38.828685 -2684.552665 -0.00000359 down 5.080e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 2 | 2 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 999.01 K
Uncertainty = 33.75 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/6530e071-3300-408f-9e55-c75513293bc1/KCl/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 55
Total wall time = 2:53:37
Total seconds = 10417
Total GPU hours = 2.89
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 999.0079191459004
STD_LMP = 33.753576663866106
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.26121827
PBE_energy_eV_per_atom = -3.24074450
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.15482362
PBE_energy_eV_per_atom = -3.14024084
DH_LMP_raw_PBE = 0.10639465 eV/atom
DH_LMP_PBE = 0.07010530 eV/atom
DH_PBE = 0.06421431 eV/atom
Cp_solid_PBE = 2.68664795e-04 eV/atom/K
Cp_liquid_PBE = 1.66807359e-04 eV/atom/K
Cp_avg_PBE = 2.17736077e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.10050366 eV/atom
MT_PBE = 915.06066241 K
K1 Cl1 1.0 3.8479907799999999 0.0000000000000000 2.2216385900000000 1.2826639300000000 3.6279203199999999 2.2216385900000000 0.0000000000000000 0.0000000000000000 4.4432771799999999 K Cl 1 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 K 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.