./Job.out output for 777: Layer_conf1_W_B_initial
Status:
finished
[Tue Feb 18 14:48:34 SAST 2025] [MD] [warn] 'Starting MedeA Core 3.7.0'
MedeA version 3.7.0
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 6
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 6
Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db
VASP 6 CALCULATION PROTOCOL:
============================
1. Single point calculation
Saved properties in this step: charge density
2. Calculate superposed atomic charge densities for difference charge density
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Van der Waals interactions are added by means of a forcefield (DFT+D3 approach of S. Grimme with Becke-Johnson-damping).
This is a non-magnetic calculation using 'normal' precision
and a user-defined planewave cutoff energy of 520.000 eV.
The electronic iterations convergence is 1.00E-06 eV using the Fast (Davidson and RMM-DIIS) algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.5 per Angstrom, which leads to a 3x3x1 mesh.
This corresponds to actual k-spacings of 0.185 x 0.172 x 0.196 per Angstrom.
The k-mesh is forced to have an odd number of points in each direction.
Using Gaussian smearing with a width of 0.05 eV.
Other non-default parameters:
Extrafine augmentation grid for accurate forces is TRUE
Extra input is NPAR = 8
NCORE = 8
(Pseudo, difference,
spin) charge density is TRUE
Maximum iterations is 6
==========================================
Cell parameters:
Parameter Value
---------- ------------
a 11.332600
b 12.179700
c 31.997100
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 4416.485103 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
S1 0.4344 0.1250 0.9967
S2 0.1833 0.0000 0.9974
S3 0.4348 0.1246 0.0949
S4 0.1865 0.0005 0.0955
W5 0.0995 0.1251 0.0468
W6 0.3494 0.9998 0.0459
S7 0.9339 0.1251 0.9981
S8 0.6861 0.9996 0.9972
S9 0.9349 0.1250 0.0964
S10 0.6824 0.0007 0.0954
W11 0.5991 0.1249 0.0458
W12 0.8490 0.9998 0.0473
S13 0.4346 0.3749 0.9966
S14 0.1837 0.2500 0.9974
S15 0.4345 0.3756 0.0948
S16 0.1862 0.2497 0.0953
W17 0.0994 0.3748 0.0469
W18 0.3495 0.2499 0.0461
S19 0.9341 0.3748 0.9980
S20 0.6863 0.2502 0.9972
S21 0.9348 0.3750 0.0964
S22 0.6823 0.2497 0.0951
W23 0.5993 0.3750 0.0459
W24 0.8489 0.2500 0.0472
S25 0.4348 0.6247 0.9965
S26 0.1829 0.4999 0.9974
S27 0.4340 0.6250 0.0944
S28 0.1863 0.4994 0.0957
W29 0.0990 0.6250 0.0472
W30 0.3493 0.5000 0.0458
S31 0.9345 0.6251 0.9981
S32 0.6857 0.5003 0.9973
S33 0.9347 0.6251 0.0964
S34 0.6829 0.4992 0.0957
W35 0.5992 0.6250 0.0463
W36 0.8493 0.5002 0.0472
S37 0.4348 0.8752 0.9965
S38 0.1824 0.7500 0.9974
S39 0.4341 0.8745 0.0946
S40 0.1864 0.7501 0.0960
W41 0.0992 0.8750 0.0471
W42 0.3488 0.7502 0.0456
S43 0.9343 0.8749 0.9981
S44 0.6857 0.7499 0.9974
S45 0.9348 0.8749 0.0965
S46 0.6830 0.7503 0.0959
W47 0.5992 0.8750 0.0461
W48 0.8494 0.7498 0.0473
Using version 4.0 GGA-PBE / PAW potentials:
S PAW_PBE S 06Sep2000
W sv PAW_PBE W_sv 04Sep2015
There are 5 symmetry-unique k-points
The plane wave cutoff is 520.00 eV
stdout
=========================================================
=========================================================
!!!! WARNING MESSAGES !!!!
=========================================================
WARNING: The convergence criterion for the electronic energy is not met after 6 iterations!
Whether the electronic energy is sufficiently converged can be assessed from VASP.out or OSZICAR.out.
=========================================================
=========================================================
VASP energy: -393.558090 eV for W16S32 cell
Non-dispersive: -378.638110 eV
Van der Waals: -14.919980 eV
Electronic contributions:
Empirical Formula Cell
WS2 (WS2)16
----------------- -----------------
VASP Energy -24.597381 -393.558090 eV
= -2373.286 -37972.574 kJ/mol
Density: 1.492 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: 1.666 GPa
= 16.660 kbar
XX YY ZZ YZ XZ XY
Stress: 0.419 -1.627 -3.790 -0.007 0.000 -0.004 GPa
= 4.193 -16.272 -37.900 -0.066 0.003 -0.038 kbar
The stress tensor above is imposed on the system, i.e. negative values of diagonal components
would cause expansion of the corresponding lattice parameter upon full geometry optimization.
The pressure and stress include only electronic terms, i.e. the vibrational,
temperature and other terms are not included here.
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
S1 -0.0076 0.0022 -0.0123 -0.0861 0.0265 -0.3951
S2 -0.0082 -0.0025 -0.0119 -0.0932 -0.0300 -0.3813
S3 -0.0045 0.0016 0.0141 -0.0513 0.0200 0.4499
S4 -0.0089 -0.0040 0.0161 -0.1009 -0.0482 0.5142
W5 0.0050 -0.0015 -0.0033 0.0568 -0.0177 -0.1045
W6 0.0125 0.0038 -0.0026 0.1414 0.0462 -0.0831
S7 -0.0043 -0.0022 -0.0126 -0.0490 -0.0263 -0.4037
S8 -0.0048 0.0002 -0.0131 -0.0550 0.0022 -0.4196
S9 -0.0067 0.0012 0.0110 -0.0757 0.0147 0.3530
S10 -0.0024 -0.0038 0.0153 -0.0275 -0.0463 0.4902
W11 0.0082 0.0010 0.0012 0.0931 0.0127 0.0399
W12 0.0178 0.0038 -0.0039 0.2018 0.0459 -0.1258
S13 -0.0075 -0.0024 -0.0119 -0.0851 -0.0298 -0.3811
S14 -0.0081 0.0009 -0.0121 -0.0923 0.0113 -0.3866
S15 -0.0036 -0.0048 0.0165 -0.0411 -0.0583 0.5285
S16 -0.0071 0.0030 0.0189 -0.0802 0.0364 0.6032
W17 0.0071 0.0023 -0.0043 0.0804 0.0283 -0.1387
W18 0.0162 0.0020 -0.0053 0.1831 0.0247 -0.1709
S19 -0.0039 0.0025 -0.0111 -0.0443 0.0301 -0.3551
S20 -0.0098 -0.0043 -0.0143 -0.1109 -0.0529 -0.4578
S21 -0.0075 0.0001 0.0113 -0.0855 0.0014 0.3617
S22 -0.0008 0.0025 0.0169 -0.0096 0.0301 0.5423
W23 0.0084 -0.0013 -0.0001 0.0953 -0.0161 -0.0039
W24 0.0175 -0.0023 -0.0027 0.1987 -0.0286 -0.0875
S25 -0.0060 0.0026 -0.0106 -0.0680 0.0321 -0.3381
S26 -0.0081 0.0028 -0.0109 -0.0922 0.0343 -0.3497
S27 -0.0086 0.0030 0.0203 -0.0972 0.0366 0.6511 maximum gradient = 0.6593
S28 -0.0073 0.0031 0.0136 -0.0826 0.0381 0.4346
W29 0.0206 -0.0019 -0.0044 0.2337 -0.0235 -0.1412
W30 0.0038 -0.0015 -0.0024 0.0434 -0.0185 -0.0778
S31 -0.0076 -0.0021 -0.0132 -0.0858 -0.0251 -0.4215
S32 -0.0032 0.0007 -0.0115 -0.0360 0.0081 -0.3678
S33 -0.0074 -0.0003 0.0139 -0.0833 -0.0031 0.4437
S34 -0.0052 0.0076 0.0120 -0.0585 0.0927 0.3828
W35 0.0152 -0.0004 -0.0019 0.1727 -0.0051 -0.0600
W36 0.0121 -0.0058 -0.0025 0.1369 -0.0709 -0.0793
S37 -0.0066 -0.0009 -0.0111 -0.0749 -0.0107 -0.3568
S38 -0.0051 -0.0013 -0.0114 -0.0584 -0.0156 -0.3649
S39 -0.0051 0.0021 0.0187 -0.0582 0.0258 0.5985
S40 -0.0073 -0.0006 0.0110 -0.0832 -0.0070 0.3504
W41 0.0128 0.0011 -0.0041 0.1450 0.0138 -0.1308
W42 0.0144 -0.0055 -0.0002 0.1632 -0.0672 -0.0065
S43 -0.0046 -0.0021 -0.0125 -0.0519 -0.0260 -0.4006
S44 -0.0023 0.0002 -0.0114 -0.0258 0.0018 -0.3656
S45 -0.0054 0.0019 0.0130 -0.0611 0.0226 0.4149
S46 -0.0057 -0.0028 0.0091 -0.0645 -0.0344 0.2924
W47 0.0124 -0.0024 -0.0004 0.1405 -0.0294 -0.0117
W48 0.0074 0.0045 -0.0026 0.0836 0.0543 -0.0845
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
S1 1.186 2.027 0.065 3.279
S2 1.186 2.024 0.066 3.276
S3 1.186 2.028 0.067 3.281
S4 1.186 2.031 0.067 3.284
W5 2.193 6.106 2.964 11.263
W6 2.194 6.107 2.965 11.266
S7 1.186 2.026 0.066 3.279
S8 1.186 2.027 0.066 3.279
S9 1.186 2.024 0.065 3.275
S10 1.186 2.030 0.067 3.283
W11 2.194 6.107 2.968 11.269
W12 2.193 6.105 2.963 11.262
S13 1.186 2.026 0.065 3.277
S14 1.186 2.024 0.066 3.276
S15 1.186 2.031 0.067 3.284
S16 1.186 2.034 0.068 3.288
W17 2.193 6.106 2.966 11.265
W18 2.193 6.106 2.965 11.264
S19 1.186 2.023 0.066 3.276
S20 1.186 2.028 0.066 3.280
S21 1.186 2.025 0.065 3.277
S22 1.186 2.032 0.068 3.286
W23 2.193 6.107 2.964 11.264
W24 2.193 6.106 2.968 11.267
S25 1.186 2.022 0.065 3.273
S26 1.186 2.023 0.066 3.275
S27 1.186 2.035 0.069 3.290
S28 1.186 2.027 0.066 3.280
W29 2.192 6.105 2.962 11.260
W30 2.194 6.107 2.964 11.265
S31 1.187 2.026 0.067 3.280
S32 1.186 2.024 0.066 3.277
S33 1.186 2.028 0.066 3.280
S34 1.186 2.025 0.066 3.277
W35 2.193 6.105 2.965 11.264
W36 2.193 6.105 2.965 11.263
S37 1.186 2.023 0.065 3.274
S38 1.186 2.025 0.066 3.277
S39 1.186 2.034 0.068 3.288
S40 1.186 2.024 0.065 3.276
W41 2.193 6.105 2.961 11.259
W42 2.193 6.106 2.965 11.264
S43 1.186 2.026 0.066 3.279
S44 1.187 2.024 0.066 3.276
S45 1.186 2.026 0.065 3.278
S46 1.186 2.023 0.065 3.274
W47 2.193 6.106 2.964 11.263
W48 2.193 6.105 2.962 11.260
Analysis of the electronic structure:
The system is a semiconductor with an indirect gap of 1.746 eV.
The valence band (#208) maximum is located near (0.00 0.00 0.00), at -0.341 eV with respect to the Fermi level.
The conduction band (#209) minimum is located near (0.00 0.33 0.00), at 1.405 eV with respect to the Fermi level.
The center of the gap is located at 0.532152 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
SUPERPOSITION OF ATOMIC CHARGE DENSITIES
=======================================
Job completed on Tue 18 February 2025 at 15:21:01 SAST after 1935 s (0:32:15)
Entire job completed on Tue 18 February 2025 at 15:21:02 SAST after 1937 s (0:32:17)
and running 2 tasks.