← Back to all jobs

Job 4bc21bf6-f247-4a22-9741-329eb3de9ddc

Job Information

Name
W
MLP
CHGNet-0.3.0
Space group
Im-3m (229)
Materials Project
mp-91
Status
Completed
Worker
sc031-726093
Created
20260531 23:11:40
Updated
20260622 14:33:16

Melting Temperature

uMLIP: 3209 +/- 149 K
PBE Correction: 2960 K
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:
  -6.4713784600000004        6.7252540800000000        6.4063393699999995     
  -9.0599298700000013       -2.2417513299999996       -6.4063373599999993     
  -2.5885514100000000       -8.9670054799999992        6.4063454000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.320    11.320    11.320    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -4.9527737277127740E-002  -6.9338864624844981E-002  -1.9811086945241311E-002
   5.1470769562438415E-002  -1.7156938546923423E-002  -6.8627638130224225E-002
   5.2031783762921037E-002  -5.2031783637942343E-002   5.2031783325495629E-002
In SUPER-cell, number of atoms:   91 total:   91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
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 = -22960.922600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 9111.943750
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -7015.516900
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 1032.879605
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 20372.728100
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -51366.962700
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -16760.856200
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 20372.670800
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1453.715740
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 25369.422300
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -47282.872700
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -12344.292420
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 25369.423100
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6287.092440
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 11190.989522
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -55518.456900
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -23291.460100
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 11191.272613
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -6359.612580
Step reduced to 0.00125
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6614.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6652.2687065025666
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 75626.372800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 11694.735470
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -42998.609200
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -21124.930020
New scale = 1.0150000000000003
==============================
Iteration 5
Current scale = 1.0150000000000003
Pressure = 11557.923710
Step reduced to 0.0025
New scale = 1.0175000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9752.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9765.5724372278637
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 40740.826100
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -7045.055260
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 14480.643500
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 3764.404178
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14248.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14275.640384277480
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 25197.554400
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -27622.393490
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -4439.615530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14375.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14409.195994566426
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 7945.150780
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -47729.077800
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -20276.579210
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 7386.766550
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = -4761.683580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -1419.740348
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -10474.967574
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 2
Current scale = 1.0150000000000006
Pressure = 18702.333590
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 2920.355880
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -6395.701119
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 2
Current scale = 1.0175000000000005
Pressure = 22871.339200
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 7529.806400
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -5847.771110
Step reduced to 0.00125
New scale = 1.0212500000000004
==============================
Iteration 5
Current scale = 1.0212500000000004
Pressure = 2298.678645
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = -6315.838740
Step reduced to 0.005
New scale = 1.0162500000000005
==============================
Iteration 2
Current scale = 1.0162500000000005
Pressure = 22655.943800
Step reduced to 0.0025
New scale = 1.0187500000000005
==============================
Iteration 3
Current scale = 1.0187500000000005
Pressure = 9817.313900
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = -3435.129523
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 1791.996280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        2 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3200.27 K
Uncertainty = 12634.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3200.2671888000004 12631.016946690093
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 833.966030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 5520.798780
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -36471.997560
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -15673.138550
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 9826.044834
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = -1333.133240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -10715.569935
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 2
Current scale = 1.0225000000000006
Pressure = 13332.397570
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = 3149.608080
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        2 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3209.32 K
Uncertainty = 149.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3208.6526819927894 148.31512289983471
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
 current fit
           1   3208.6526819927894        148.31512289983471     
 possibilities:
 current fit
           0   3208.6526819927894        148.31512289983471     
 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  -12.646379        0.130365          1014.117056  16.510320            -1471.483687   -0.00000019   down        9.840e-09           Im-3m (229)
1500/1  -12.578947        0.192599          1498.243710  16.692323            -5584.252033   0.00000104    up          2.440e-08           P1 (1)     
2000/1  -12.514386        0.254164          1977.164105  16.834557            -3394.202509   0.00000006    up          6.510e-08           P1 (1)     
2800/1  -12.417991        0.363411          2827.001970  16.976119            14490.950420   -0.00000837   down        2.960e-07           P1 (1)     
2800/2  -12.422751        0.361337          2810.870040  16.879810            28042.559950   -0.00001211   down        4.970e-08           P1 (1)     
2800/3  -12.418602        0.356415          2772.584205  16.913775            23946.667400   -0.00001668   down        1.320e-07           P1 (1)     
2800/4  -12.419309        0.354730          2759.476225  16.877200            29101.427350   -0.00001186   down        1.370e-07           P1 (1)     
3200/1  -12.154174        0.407896          3173.053720  17.706139            15671.219280   0.00000643    up          1.790e-05           P1 (1)     
3200/2  -12.362796        0.415521          3232.373360  17.070190            21294.636095   -0.00001710   down        3.530e-08           P1 (1)     
3200/3  -12.301959        0.424400          3301.443565  17.452164            -11837.694577  -0.00002001   down        1.890e-06           P1 (1)     
3200/4  -12.148242        0.406144          3159.422750  17.802109            5237.312673    0.00000703    up          1.830e-05           P1 (1)     
3600/1  -12.051585        0.465941          3624.592690  18.192805            -7562.029410   0.00000420    up          2.740e-05           P1 (1)     
3600/2  -12.024536        0.459735          3576.316015  18.288958            -13626.932825  0.00000873    up          3.870e-05           P1 (1)     
3600/3  -12.043578        0.461592          3590.757240  18.193875            -3388.492180   0.00000477    up          2.160e-05           P1 (1)     
3600/4  -12.069121        0.462840          3600.471520  18.068086            -610.497641    0.00001230    up          2.280e-05           P1 (1)     
500/1   -12.704279        0.064191          499.347083   16.360055            314.556130     0.00000012    up          1.200e-08           Im-3m (229)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        2 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3209.19 K
Uncertainty = 149.45 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/4bc21bf6-f247-4a22-9741-329eb3de9ddc/W/Dir_lammps/cost_table.out
Collected 75 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 75
Total wall time                 = 7:37:02
Total seconds                  = 27422
Total GPU hours                = 7.62
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3209.1930513451816
STD_LMP = 149.4473658373582
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -12.39455934
  PBE_energy_eV_per_atom = -12.34310274
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -12.07040430
  PBE_energy_eV_per_atom = -12.03684610
DH_LMP_raw_PBE = 0.32415504 eV/atom
DH_LMP_PBE = 0.23032005 eV/atom
DH_PBE = 0.21242165 eV/atom
Cp_solid_PBE = 1.28420006e-04 eV/atom/K
Cp_liquid_PBE = 2.23461195e-04 eV/atom/K
Cp_avg_PBE = 1.75940600e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.30625664 eV/atom
MT_PBE = 2959.80345925 K
Submitted POSCAR 
W1
1.0
   2.5885513900000001    0.0000000000000000   -0.9151922000000000
  -1.2942756900000001    2.2417513699999998   -0.9151922000000000
  -0.0000000000000000   -0.0000000100000000    2.7455745899999999
W
1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 W

Returned Output Files

No output files have been received yet.