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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-0.29168675000000022 -12.462768120000000 7.6251009600000001
-5.0568898200000003 -6.3725199000000003 -10.608943180000001
13.524392440000000 -3.1156920299999999 -4.5750606099999995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.613 13.369 14.613 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-1.3658966657960621E-003 -2.8293330379975039E-002 6.3331889803422900E-002
-5.8360547514890483E-002 -3.5654285401251956E-002 -1.4590140902315066E-002
3.5706755416704115E-002 -5.9357100109178815E-002 -2.1424040239273325E-002
In SUPER-cell, number of atoms: 68 136 total: 204
POSCAR_STRCT atoms = 204
Accepted radius = 14 with 204 atoms
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/data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps
['Sr', 'O']
elements: ['Sr', 'O']
counts: [68, 136]
solid atom IDs: 1:204
liquid atom IDs: 205:408
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 = 43235.511500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 25119.144400
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8711.524190
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -3049.994460
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 24406.908090
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 12370.381200
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 558.731211
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 27138.929200
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 15695.292900
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 6691.652110
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 1372.670691
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 15278.308300
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 6201.829637
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 2912.869670
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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 = 7615.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7579.2129152405078
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
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 16752.444300
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 6434.217440
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = -1845.668450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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 = 7622.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7603.4842582368374
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
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 10713.615070
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 363.372515
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7388.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7386.2864241656926
500 1 0 1
1000 1 0 1
1125 1 0 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4008.900360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 277.053915
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -4238.257240
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -1590.078200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -3566.493724
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1432.510946
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1308.62 K
Uncertainty = 261.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1308.2035153965405 260.92432995657617
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -5281.354510
Step reduced to 0.005
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = -3198.052628
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1258.81 K
Uncertainty = 7051.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1258.8133479999999 7045.9561990648299
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -305.753840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = 2906.521980
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1235.5388982304637
STD_LMP = 63.492264454513155
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1235.5388982304637
STD_LMP = 63.492264454513155
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 ===
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = 311.507250
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -44.621598
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2220.175560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -1295.006620
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 1 | 3 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1235.84 K
Uncertainty = 63.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1236.0532479214553 63.495154255560834
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 1 3 4
1500 0 4 4
2000 0 1 1
current fit
1 1236.0532479214553 63.495154255560834
possibilities:
current fit
1 1235.8000933526796 63.513618500560575
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 -5.578274 0.129828 1006.860215 17.090000 -3411.178156 -0.00000182 down 5.920e-07 P1 (1)
1125/1 -5.546247 0.146004 1132.312195 17.525969 -4443.127597 -0.00000270 down 1.230e-06 P1 (1)
1125/2 -5.519139 0.145674 1129.748790 17.986268 -2305.316625 0.00000158 up 2.030e-06 P1 (1)
1125/3 -5.536608 0.144817 1123.106465 17.703950 -4190.941061 -0.00000160 down 2.600e-08 P1 (1)
1125/4 -5.539056 0.144547 1121.014710 17.477252 -222.629170 0.00000108 up 1.240e-06 P1 (1)
1250/1 -5.492726 0.162001 1256.371460 18.335597 -4830.417597 -0.00000011 down 4.200e-06 P1 (1)
1250/2 -5.483182 0.161973 1256.157570 18.388783 310.043237 0.00000161 up 6.840e-06 P1 (1)
1250/3 -5.507235 0.160528 1244.949370 18.123865 -1480.236191 -0.00000137 down 8.960e-06 P1 (1)
1250/4 -5.500187 0.160557 1245.172250 18.120504 1519.439452 0.00000097 up 2.740e-06 P1 (1)
1375/1 -5.460043 0.176898 1371.905005 18.679348 -1478.951604 0.00000111 up 2.080e-06 P1 (1)
1375/2 -5.468469 0.176592 1369.534505 18.564113 -1583.558846 0.00000100 up 4.550e-06 P1 (1)
1375/3 -5.447711 0.178226 1382.202410 18.997375 1130.193031 0.00000394 up 1.990e-05 P1 (1)
1375/4 -5.451190 0.179290 1390.454240 18.941476 4626.162739 0.00000296 up 7.370e-06
1500/1 -5.421097 0.193839 1503.291440 19.270617 3538.553717 0.00000352 up 2.090e-05 P1 (1)
1500/2 -5.423086 0.192006 1489.073185 19.168874 1255.210771 0.00000498 up 1.310e-05 P1 (1)
1500/3 -5.434450 0.190891 1480.426000 18.790628 4700.120421 0.00000514 up 1.800e-05 P1 (1)
1500/4 -5.419387 0.193130 1497.789870 19.266562 2067.349643 0.00000432 up 1.450e-05 P1 (1)
2000/1 -5.311264 0.256317 1987.825320 20.436469 3807.516120 0.00000501 up 7.230e-05 P1 (1)
500/1 -5.677776 0.064071 496.891125 15.716648 -139.736531 -0.00000030 down 2.910e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 1 | 3 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1235.54 K
Uncertainty = 63.49 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 52
Total wall time = 2:23:46
Total seconds = 8626
Total GPU hours = 2.40
====================================
Sr1 O2 1.0 3.1993680300000000 0.0000000000000000 -1.5250201999999999 -0.7269203200000000 3.1156920299999999 -1.5250201900000000 0.0279986000000000 0.0352839600000000 4.1772559899999999 Sr O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Sr 0.3878776300000000 0.3878776300000000 0.7757552500000000 O 0.6121223700000000 0.6121223700000000 0.2242447500000000 O
No output files have been received yet.