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:
-8.9742068100000001 0.0000000000000000 6.5250820000000003
4.4871019199999997 -7.7718909599999995 6.5250820000000003
4.4871048900000003 7.7718909599999995 6.5250820000000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.096 11.096 11.096 88.926 88.926 88.926
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002
1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002
5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 21487.221700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -23709.049100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2020.303284
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 45259.613700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 277.611718
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 136381.202000
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 86764.552200
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 55297.838540
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 36853.563500
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = 2766.730710
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 29494.691400
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 16910.443300
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = 134.740835
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/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 = 7614.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7637.6014406624399
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 106227.286400
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 68594.073600
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 25856.123300
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 10244.396310
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = -18963.432960
Step reduced to 0.005
New scale = 1.0500000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7329.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7336.7710908324016
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -3835.696130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/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
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1387.72 K
Uncertainty = 7129.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7149.3891349785081
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -12361.010320
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 13167.050400
Step reduced to 0.0025
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 2123.992100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -471.391556
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -1214.975070
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 15276.951600
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1349.1649012860148
STD_LMP = 36.08071594513297
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.41842741
PBE_energy_eV_per_atom = -5.40438589
N_solid_PBE = 5
SEM_lammps_solid_PBE = 2.84869093e-03 eV/atom
SEM_PBE_solid = 3.32140941e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.38628086
PBE_energy_eV_per_atom = -5.37192853
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 1.06736623e-02 eV/atom
SEM_PBE_liquid = 1.16659384e-02 eV/atom
DH_LMP_raw_PBE = 0.03214654 eV/atom
DH_LMP_PBE = 0.00631914 eV/atom
DH_PBE = 0.00662995 eV/atom
STD_DH_LMP_PBE = 1.10472669e-02 eV/atom
STD_DH_PBE = 1.21295457e-02 eV/atom
COV_DH_PBE_LMP = 1.32578147e-04 (eV/atom)^2
Cp_solid_PBE = 2.58274074e-04 eV/atom/K
Cp_liquid_PBE = 2.58274074e-04 eV/atom/K
Cp_avg_PBE = 2.58274074e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.03245736 eV/atom
MT_PBE = 1415.52611990 K
STD_PBE = 387.96323491 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1349.1649012860148
STD_LMP = 36.08071594513297
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.41842741
R2SCAN_energy_eV_per_atom = -6.81362797
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 2.84869093e-03 eV/atom
SEM_R2SCAN_solid = 3.74565261e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.38628086
R2SCAN_energy_eV_per_atom = -6.77877470
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 1.06736623e-02 eV/atom
SEM_R2SCAN_liquid = 1.19618531e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.03214654 eV/atom
DH_LMP_R2SCAN = 0.00631914 eV/atom
DH_R2SCAN = 0.00902586 eV/atom
STD_DH_LMP_R2SCAN = 1.10472669e-02 eV/atom
STD_DH_R2SCAN = 1.25345859e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.37129917e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.58274074e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.58274074e-04 eV/atom/K
Cp_avg_R2SCAN = 2.58274074e-04 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.03485327 eV/atom
MT_R2SCAN = 1927.06372706 K
STD_R2SCAN = 810.82620475 K
=== DFT corrections end ===
Pressure = -16507.579540
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -8293.056153
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = -2201.045489
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 3156.998320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 7691.195050
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -14371.174923
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -1439.129809
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 3 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1259.09 K
Uncertainty = 178.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1259.0436647370880 178.54275749731806
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 3 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
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 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -5219.828790
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -1079.231100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5373.522075
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -19233.016008
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 405.132692
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -631.592855
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 1 | 3 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1349.17 K
Uncertainty = 36.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1349.1787713291756 36.008315840012600
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 1 3 4
1500 0 4 4
2000 0 1 1
current fit
1 1349.1787713291756 36.008315840012600
possibilities:
current fit
0 1349.1787713291756 36.008315840012600
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 -5.519265 0.128717 998.881213 9.336417 4447.649322 -0.00000217 down 5.430e-08 P1 (1)
1250/1 -5.428163 0.161735 1255.110310 9.797612 3425.709333 -0.00000497 down 1.590e-06 P1 (1)
1250/2 -5.418273 0.162379 1260.109470 9.987749 -3372.696109 -0.00000203 down 2.240e-06 P1 (1)
1250/3 -5.414490 0.161887 1256.290525 9.927171 -5083.974372 -0.00000333 down 1.000e-06 P1 (1)
1250/4 -5.419413 0.162068 1257.692390 9.965630 -5118.323575 -0.00000399 down 1.940e-06 P1 (1)
1375/1 -5.386607 0.176610 1370.544460 10.080654 415.602821 -0.00000110 down 2.280e-06 P1 (1)
1375/2 -5.382081 0.178471 1384.989885 10.065684 -1532.583991 -0.00000102 down 3.930e-06 P1 (1)
1375/3 -5.375231 0.179936 1396.358100 10.176426 32.664868 -0.00000254 down 4.670e-06 P1 (1)
1375/4 -5.404539 0.178267 1383.405800 9.985900 -2333.869625 -0.00000307 down 3.790e-06 P1 (1)
1500/1 -5.364350 0.193919 1504.865175 10.139851 -1570.291715 -0.00000201 down 4.420e-06 P1 (1)
1500/2 -5.335592 0.193361 1500.537485 10.331495 -1530.325949 0.00000024 up 1.600e-05 P1 (1)
1500/3 -5.334416 0.193153 1498.922445 10.281379 485.194245 0.00000110 up 8.360e-06 P1 (1)
1500/4 -5.332893 0.191513 1486.193510 10.304434 -5350.345304 0.00000032 up 8.080e-06 P1 (1)
2000/1 -5.092522 0.256847 1993.204040 11.656531 16592.707923 0.00001159 up 8.730e-05 P1 (1)
500/1 -5.665172 0.063877 495.701523 8.761818 -535.750651 0.00000015 up 9.170e-10 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 1 | 3 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1349.16 K
Uncertainty = 36.08 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/11290f57-12ce-42dc-9535-d394b2ec9dc9/AlB2/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 53
Total wall time = 2:56:44
Total seconds = 10604
Total GPU hours = 2.95
====================================
Al1 B2 1.0 2.9914022700000000 -0.0000000000000000 0.0000000000000000 -1.4957006399999999 2.5906303199999998 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.2625410000000001 Al B 1 2 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B
No output files have been received yet.