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Job 7182553e-0152-48b4-be94-aad42812a069

Job Information

Name
In
MLP
MatterSim-v1.0.0-5M
Space group
I4/mmm (139)
Materials Project
Status
Completed
Worker
sc046-949877
Created
20260810 12:01:56
Updated
20260919 20:50:34

Melting Temperature

uMLIP: 474 +/- 33 K
PBE-corrected MT: 405 ± 34 K
R2SCAN-corrected MT: 310 ± 35 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out
=======================================================================================================
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 ===
Submitted POSCAR
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

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