=======================================================================================================
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:
6.5468754300000001 -3.2224023199999996 8.3023291399999994
7.9772533299999990 2.8192716600000001 -6.5800062900000000
-1.0799626900000001 10.739578739999999 5.0380997099999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.053 10.718 11.912 95.163 89.935 95.565
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
6.0673483229305991E-002 7.5348909436457473E-002 -1.5749846688599665E-003
-2.3651672005156214E-002 2.9989933177039487E-002 7.8144129195833287E-002
6.3423534742233209E-002 -4.7776989677441484E-002 3.1572230783206326E-002
In SUPER-cell, number of atoms: 53 total: 53
POSCAR_STRCT atoms = 53
Accepted radius = 11 with 53 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps
['In']
elements: ['In']
counts: [53]
solid atom IDs: 1:53
liquid atom IDs: 54:106
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 = 25469.013900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14931.399300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 6108.236200
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -1298.160265
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 = 14716.996420
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 7895.643310
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 2507.842950
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 = 11733.276340
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 7639.857330
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3561.775010
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 10426.244820
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 6320.602000
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 2187.824180
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2285.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2289.2285075924697
500 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 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -10174.284230
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -6793.524430
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -3175.163283
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/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
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2085.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2086.9074913924474
250 1 0 1
500 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 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4811.678100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/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
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1736.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1741.6981840379574
250 1 0 1
375 1 0 1
500 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 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4478.463909
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 4643.781050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3132.969690
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1028.394064
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1434.687181
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 68.981187
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 618.97 K
Uncertainty = 437.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 622.70230936363726 444.97553295811019
250 1 0 1
375 4 0 4
500 1 3 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 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 750.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 8897.819780
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 2294.039478
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 488.43 K
Uncertainty = 63.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 488.69519736911150 63.893178797403934
250 1 0 1
375 4 0 4
500 1 3 4
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 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3962.367880
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 1
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
625 | 0 | 1 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 479.33 K
Uncertainty = 43.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 479.52195461465158 43.239249095589059
250 1 0 1
375 4 0 4
500 1 3 4
625 0 1 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 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4561.106050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3735.796908
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -3946.883018
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 474.11 K
Uncertainty = 32.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 473.90785952969418 32.046990876087712
250 1 0 1
375 4 0 4
500 1 3 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 473.90785952969418 32.046990876087712
possibilities:
current fit
0 473.90785952969418 32.046990876087712
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 -2.514480 0.126078 984.668695 34.092529 -2469.690124 0.00000507 up 1.030e-04 P1 (1)
1500/1 -2.464156 0.191747 1497.545280 36.072386 -305.132146 0.00000455 up 1.740e-04 P1 (1)
2000/1 -2.412271 0.254170 1985.070230 38.159096 1382.233088 0.00000526 up 1.600e-04 P1 (1)
250/1 -2.690533 0.032017 250.054020 28.367435 -949.302661 0.00000047 up 9.010e-07 P1 (1)
375/1 -2.675735 0.047541 371.296846 28.437054 2374.232320 -0.00000101 down 4.890e-07 P1 (1)
375/2 -2.675551 0.047823 373.500692 28.590890 532.987219 -0.00000046 down 1.360e-07 P1 (1)
375/3 -2.674714 0.047294 369.367877 28.646817 207.867554 -0.00000030 down 6.170e-07 P1 (1)
375/4 -2.675756 0.047626 371.956412 28.441045 2195.212800 -0.00000181 down 4.340e-07 P1 (1)
500/1 -2.615443 0.063764 497.995014 30.453124 -1790.427409 0.00000166 up 3.390e-05 P1 (1)
500/2 -2.619419 0.064384 502.836198 30.152789 -598.379442 0.00000258 up 2.200e-05 P1 (1)
500/3 -2.614845 0.063723 497.676606 30.282639 -243.386917 0.00000236 up 3.160e-05 P1 (1)
500/4 -2.654125 0.063554 496.354907 29.040278 1213.399644 -0.00000190 down 2.870e-07 P1 (1)
625/1 -2.596239 0.079940 624.336037 31.111394 -3041.503675 0.00000063 up 4.940e-05 P1 (1)
625/2 -2.592226 0.078889 616.121470 31.127227 -1516.745913 0.00000149 up 2.510e-05 P1 (1)
625/3 -2.591925 0.079103 617.797290 30.971218 -519.649499 0.00000173 up 4.230e-05 P1 (1)
625/4 -2.591569 0.079714 622.570369 31.220298 -2362.973677 0.00000151 up 4.510e-05 P1 (1)
750/1 -2.561810 0.096772 755.788181 32.231859 -2710.321205 0.00000263 up 6.790e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 1 | 3 | 4
625 | 0 | 4 | 4
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 473.76 K
Uncertainty = 32.27 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 46
Total wall time = 1:42:05
Total seconds = 6125
Total GPU hours = 1.70
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 473.7625772216446
STD_LMP = 32.2707131199047
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -2.66837981
PBE_energy_eV_per_atom = -2.47621451
N_solid_PBE = 5
SEM_lammps_solid_PBE = 8.22578725e-04 eV/atom
SEM_PBE_solid = 1.76457444e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -2.61815774
PBE_energy_eV_per_atom = -2.43072883
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 3.05416410e-03 eV/atom
SEM_PBE_liquid = 2.10793415e-03 eV/atom
DH_LMP_raw_PBE = 0.05022208 eV/atom
DH_LMP_PBE = 0.03269377 eV/atom
DH_PBE = 0.02795737 eV/atom
STD_DH_LMP_PBE = 3.16299764e-03 eV/atom
STD_DH_PBE = 2.74901971e-03 eV/atom
COV_DH_PBE_LMP = 7.50745598e-06 (eV/atom)^2
Cp_solid_PBE = 1.75283019e-04 eV/atom/K
Cp_liquid_PBE = 1.75283019e-04 eV/atom/K
Cp_avg_PBE = 1.75283019e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.04548567 eV/atom
MT_PBE = 405.12780137 K
STD_PBE = 34.47409681 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 473.7625772216446
STD_LMP = 32.2707131199047
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -2.66837981
R2SCAN_energy_eV_per_atom = -22.48870288
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 8.22578725e-04 eV/atom
SEM_R2SCAN_solid = 1.92567677e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -2.61815774
R2SCAN_energy_eV_per_atom = -22.44977486
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 3.05416410e-03 eV/atom
SEM_R2SCAN_liquid = 1.97704309e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.05022208 eV/atom
DH_LMP_R2SCAN = 0.03269377 eV/atom
DH_R2SCAN = 0.02139972 eV/atom
STD_DH_LMP_R2SCAN = 3.16299764e-03 eV/atom
STD_DH_R2SCAN = 2.75987870e-03 eV/atom
COV_DH_R2SCAN_LMP = 6.26016283e-06 (eV/atom)^2
Cp_solid_R2SCAN = 1.75283019e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.75283019e-04 eV/atom/K
Cp_avg_R2SCAN = 1.75283019e-04 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.03892802 eV/atom
MT_R2SCAN = 310.10142775 K
STD_R2SCAN = 34.99736230 K
=== DFT corrections end ===
In1 1.0 2.9634611899999999 0.0000000200000000 -1.6450015700000000 -0.9131302400000000 2.8192716000000000 -1.6450015800000000 -0.0977257300000000 -0.1343769200000000 3.3157768999999999 In 1 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 In
No output files have been received yet.