./Job.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
Status:
finished
[Mon Jun 30 19:36:29 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1'
MedeA version 3.8.1
#-------------------------------------------------------------------------------
# This calculation has 1 stage
#-------------------------------------------------------------------------------
Stage 1: VASP 6
#-------------------------------------------------------------------------------
# Running the calculation
#-------------------------------------------------------------------------------
Stage 1: VASP 6
Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db
Elastic properties calculation using a strain of 0.005
Need to run a total of 13 calculations, 1 for the unstrained system
and 12 strained systems for each of the 1 strain levels.
The atom positions will be relaxed in structures where the atoms are not fixed by
symmetry, i.e. where the number of degrees of freedom (DOF) is greater than zero.
The convergence criterion is 0.02 eV/Ang.
Strain Spacegroup DOF
----------- ----------------- ---
unstrained: P1 591
plus for each strain
+e1: P1 591
-e1: P1 591
+e2: P1 591
-e2: P1 591
+e3: P1 591
-e3: P1 591
+e4: P1 591
-e4: P1 591
+e5: P1 591
-e5: P1 591
+e6: P1 591
-e6: P1 591
Symbolic elastic constant matrix:
C11 C12 C13 C14 C15 C16
C12 C22 C23 C24 C25 C26
C13 C23 C33 C34 C35 C36
C14 C24 C34 C44 C45 C46
C15 C25 C35 C45 C55 C56
C16 C26 C36 C46 C56 C66
VASP parameters
===============
This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions.
Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision
and a default planewave cutoff energy of 400.000 eV.
The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm
and reciprocal space projection operators.
The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh.
This corresponds to actual k-spacings of 0.466 x 0.466 x 0.466 per Angstrom.
The k-mesh is forced to be centered on the gamma point.
Using first order Methfessel-Paxton smearing with a width of 0.2 eV.
Other non-default parameters:
VASP version is for GPUs
==========================================
------------------------------------------------------------------------
Using version 4.0 GGA-PBE / PAW potentials:
C PAW_PBE C 08Apr2002
N PAW_PBE N 08Apr2002
O PAW_PBE O 08Apr2002
H PAW_PBE H 15Jun2001
Results for initial structural minimization
------------------------------------------------------------------------
There are 1 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -1428.541663 eV for C110N10O25H52 cell
Electronic contributions:
Empirical Formula Cell
C110N10O25H52 C110N10O25H52
----------------- -----------------
VASP Energy -1428.541663 -1428.541663 eV
= -137833.284 -137833.284 kJ/mol
Cell parameters:
Parameter Value
---------- ------------
a 13.470739
b 13.470739
c 13.470739
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 2444.411314 Ang^3
Density: 1.300 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: -1.145 GPa
= -11.450 kbar
XX YY ZZ YZ XZ XY
Stress: 1.258 1.000 1.177 0.089 -0.274 -0.121 GPa
= 12.582 10.002 11.766 0.887 -2.742 -1.208 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.
Fractional Coordinates:
Atom Initial Coordinates Final Coordinates
----- -------- -------- -------- -------- -------- --------
oxydiphenylene_pyromellitide_1::C1 0.9354 0.4448 0.8810 0.9354 0.4448 0.8810
oxydiphenylene_pyromellitide_1::C2 0.0220 0.4966 0.9253 0.0220 0.4966 0.9253
oxydiphenylene_pyromellitide_1::C3 0.0285 0.5912 0.8824 0.0285 0.5912 0.8824
oxydiphenylene_pyromellitide_1::C4 0.9483 0.5998 0.8059 0.9483 0.5998 0.8059
oxydiphenylene_pyromellitide_1::N1 0.8954 0.5111 0.8130 0.8954 0.5111 0.8130
oxydiphenylene_pyromellitide_1::C5 0.0971 0.6612 0.9149 0.0971 0.6612 0.9149
oxydiphenylene_pyromellitide_1::C6 0.1573 0.6302 0.9927 0.1573 0.6302 0.9927
oxydiphenylene_pyromellitide_1::C7 0.1518 0.5349 0.0342 0.1518 0.5349 0.0342
oxydiphenylene_pyromellitide_1::C8 0.0845 0.4643 0.0010 0.0845 0.4643 0.0010
oxydiphenylene_pyromellitide_1::C9 0.2151 0.5324 0.1245 0.2151 0.5324 0.1245
oxydiphenylene_pyromellitide_1::N2 0.2523 0.6303 0.1363 0.2523 0.6303 0.1363
oxydiphenylene_pyromellitide_1::C10 0.2238 0.6917 0.0552 0.2238 0.6917 0.0552
oxydiphenylene_pyromellitide_1::C11 0.2717 0.6730 0.2309 0.2717 0.6730 0.2309
oxydiphenylene_pyromellitide_1::C12 0.3410 0.7491 0.2414 0.3410 0.7491 0.2414
oxydiphenylene_pyromellitide_1::C13 0.3472 0.8019 0.3303 0.3472 0.8019 0.3303
oxydiphenylene_pyromellitide_1::C14 0.2838 0.7771 0.4081 0.2838 0.7771 0.4081
oxydiphenylene_pyromellitide_1::C15 0.2149 0.6999 0.3982 0.2149 0.6999 0.3982
oxydiphenylene_pyromellitide_1::C16 0.2088 0.6479 0.3099 0.2088 0.6479 0.3099
oxydiphenylene_pyromellitide_1::O1 0.2809 0.8237 0.4987 0.2809 0.8237 0.4987
oxydiphenylene_pyromellitide_1::C17 0.3315 0.9109 0.5209 0.3315 0.9109 0.5209
oxydiphenylene_pyromellitide_1::C18 0.4345 0.9184 0.5232 0.4345 0.9184 0.5232
oxydiphenylene_pyromellitide_1::C19 0.4777 0.0023 0.5657 0.4777 0.0023 0.5657
oxydiphenylene_pyromellitide_1::C20 0.4176 0.0771 0.6047 0.4176 0.0771 0.6047
oxydiphenylene_pyromellitide_1::C21 0.3142 0.0701 0.5991 0.3142 0.0701 0.5991
oxydiphenylene_pyromellitide_1::C22 0.2716 0.9868 0.5569 0.2716 0.9868 0.5569
oxydiphenylene_pyromellitide_1::O2 0.9039 0.3615 0.8992 0.9039 0.3615 0.8992
oxydiphenylene_pyromellitide_1::O3 -0.0698 0.6671 0.7478 0.9302 0.6671 0.7478
oxydiphenylene_pyromellitide_1::O4 0.2301 0.4633 0.1812 0.2301 0.4633 0.1812
oxydiphenylene_pyromellitide_1::O5 0.2467 0.7788 0.0449 0.2467 0.7788 0.0449
oxydiphenylene_pyromellitide_1::H1 0.1002 0.7360 0.8847 0.1002 0.7360 0.8847
oxydiphenylene_pyromellitide_1::H2 0.0774 0.3910 0.0346 0.0774 0.3910 0.0346
oxydiphenylene_pyromellitide_1::H3 0.3882 0.7692 0.1790 0.3882 0.7692 0.1790
oxydiphenylene_pyromellitide_1::H4 0.3997 0.8630 0.3374 0.3997 0.8630 0.3374
oxydiphenylene_pyromellitide_1::H5 0.1646 0.6837 0.4595 0.1646 0.6837 0.4595
oxydiphenylene_pyromellitide_1::H6 0.1539 0.5892 0.3013 0.1539 0.5892 0.3013
oxydiphenylene_pyromellitide_1::H7 0.4823 0.8586 0.4975 0.4823 0.8586 0.4975
oxydiphenylene_pyromellitide_1::H8 0.5582 0.0065 0.5721 0.5582 0.0065 0.5721
oxydiphenylene_pyromellitide_1::H9 0.2679 0.1281 0.6307 0.2679 0.1281 0.6307
oxydiphenylene_pyromellitide_1::H10 0.1916 -0.0239 0.5564 0.1916 0.9761 0.5564
oxydiphenylene_pyromellitide_2::C1 0.5331 0.1531 0.7306 0.5331 0.1531 0.7306
oxydiphenylene_pyromellitide_2::C2 0.5419 0.2547 0.7731 0.5419 0.2547 0.7731
oxydiphenylene_pyromellitide_2::C3 0.4705 0.3151 0.7279 0.4705 0.3151 0.7279
oxydiphenylene_pyromellitide_2::C4 0.4196 0.2560 0.6507 0.4196 0.2560 0.6507
oxydiphenylene_pyromellitide_2::N1 0.4592 0.1595 0.6557 0.4592 0.1595 0.6557
oxydiphenylene_pyromellitide_2::C5 0.4553 0.4139 0.7542 0.4553 0.4139 0.7542
oxydiphenylene_pyromellitide_2::C6 0.5201 0.4497 0.8259 0.5201 0.4497 0.8259
oxydiphenylene_pyromellitide_2::C7 0.5930 0.3899 0.8692 0.5930 0.3899 0.8692
oxydiphenylene_pyromellitide_2::C8 0.6057 0.2901 0.8461 0.6057 0.2901 0.8461
oxydiphenylene_pyromellitide_2::C9 0.6563 0.4532 0.9326 0.6563 0.4532 0.9326
oxydiphenylene_pyromellitide_2::N2 0.6238 0.5525 0.9177 0.6238 0.5525 0.9177
oxydiphenylene_pyromellitide_2::C10 0.5344 0.5531 0.8619 0.5344 0.5531 0.8619
oxydiphenylene_pyromellitide_2::C11 0.6875 0.6357 0.9320 0.6875 0.6357 0.9320
oxydiphenylene_pyromellitide_2::C12 0.7621 0.6313 0.0042 0.7621 0.6313 0.0042
oxydiphenylene_pyromellitide_2::C13 0.8356 0.7035 0.0063 0.8356 0.7035 0.0063
oxydiphenylene_pyromellitide_2::C14 0.8333 0.7818 0.9389 0.8333 0.7818 0.9389
oxydiphenylene_pyromellitide_2::C15 0.7564 0.7896 0.8701 0.7564 0.7896 0.8701
oxydiphenylene_pyromellitide_2::C16 0.6836 0.7164 0.8662 0.6836 0.7164 0.8662
oxydiphenylene_pyromellitide_2::O1 0.9098 0.8519 0.9384 0.9098 0.8519 0.9384
oxydiphenylene_pyromellitide_2::C17 0.9339 0.8888 0.0315 0.9339 0.8888 0.0315
oxydiphenylene_pyromellitide_2::C18 0.0334 0.8986 0.0594 0.0334 0.8986 0.0594
oxydiphenylene_pyromellitide_2::C19 0.0570 0.9281 0.1562 0.0570 0.9281 0.1562
oxydiphenylene_pyromellitide_2::C20 0.9805 0.9503 0.2224 0.9805 0.9503 0.2224
oxydiphenylene_pyromellitide_2::C21 0.8815 0.9484 0.1905 0.8815 0.9484 0.1905
oxydiphenylene_pyromellitide_2::C22 0.8578 0.9167 0.0961 0.8578 0.9167 0.0961
oxydiphenylene_pyromellitide_2::O2 0.5764 0.0778 0.7558 0.5764 0.0778 0.7558
oxydiphenylene_pyromellitide_2::O3 0.3561 0.2840 0.5921 0.3561 0.2840 0.5921
oxydiphenylene_pyromellitide_2::O4 0.7245 0.4264 0.9858 0.7245 0.4264 0.9858
oxydiphenylene_pyromellitide_2::O5 0.4814 0.6250 0.8464 0.4814 0.6250 0.8464
oxydiphenylene_pyromellitide_2::H1 0.3986 0.4597 0.7193 0.3986 0.4597 0.7193
oxydiphenylene_pyromellitide_2::H2 0.6635 0.2450 0.8803 0.6635 0.2450 0.8803
oxydiphenylene_pyromellitide_2::H3 0.7638 0.5712 0.0577 0.7638 0.5712 0.0577
oxydiphenylene_pyromellitide_2::H4 0.8932 0.7001 0.0630 0.8932 0.7001 0.0630
oxydiphenylene_pyromellitide_2::H5 0.7530 0.8526 0.8197 0.7530 0.8526 0.8197
oxydiphenylene_pyromellitide_2::H6 0.6239 0.7231 0.8120 0.6239 0.7231 0.8120
oxydiphenylene_pyromellitide_2::H7 0.0925 0.8794 0.0076 0.0925 0.8794 0.0076
oxydiphenylene_pyromellitide_2::H8 0.1344 -0.0694 0.1798 0.1344 0.9306 0.1798
oxydiphenylene_pyromellitide_2::H9 0.8223 0.9701 0.2412 0.8223 0.9701 0.2412
oxydiphenylene_pyromellitide_2::H10 0.7806 0.9114 0.0726 0.7806 0.9114 0.0726
oxydiphenylene_pyromellitide_3::C1 0.9322 0.9144 0.3927 0.9322 0.9144 0.3927
oxydiphenylene_pyromellitide_3::C2 0.9362 0.9675 0.4878 0.9362 0.9675 0.4878
oxydiphenylene_pyromellitide_3::C3 0.0143 0.0358 0.4829 0.0143 0.0358 0.4829
oxydiphenylene_pyromellitide_3::C4 0.0501 0.0398 0.3771 0.0501 0.0398 0.3771
oxydiphenylene_pyromellitide_3::N1 0.9939 0.9662 0.3262 0.9939 0.9662 0.3262
oxydiphenylene_pyromellitide_3::C5 0.0455 0.0871 0.5671 0.0455 0.0871 0.5671
oxydiphenylene_pyromellitide_3::C6 0.9885 0.0718 0.6525 0.9885 0.0718 0.6525
oxydiphenylene_pyromellitide_3::C7 0.9022 0.0150 0.6507 0.9022 0.0150 0.6507
oxydiphenylene_pyromellitide_3::C8 0.8750 0.9569 0.5698 0.8750 0.9569 0.5698
oxydiphenylene_pyromellitide_3::C9 0.8506 0.0228 0.7468 0.8506 0.0228 0.7468
oxydiphenylene_pyromellitide_3::N2 0.9118 0.0782 0.8094 0.9118 0.0782 0.8094
oxydiphenylene_pyromellitide_3::C10 0.0035 0.1108 0.7574 0.0035 0.1108 0.7574
oxydiphenylene_pyromellitide_3::C11 0.8852 0.1094 0.9070 0.8852 0.1094 0.9070
oxydiphenylene_pyromellitide_3::C12 0.7850 0.1104 -0.0635 0.7850 0.1104 0.9365
oxydiphenylene_pyromellitide_3::C13 0.7580 0.1433 0.0308 0.7580 0.1433 0.0308
oxydiphenylene_pyromellitide_3::C14 0.8301 0.1778 0.0967 0.8301 0.1778 0.0967
oxydiphenylene_pyromellitide_3::C15 0.9300 0.1754 0.0688 0.9300 0.1754 0.0688
oxydiphenylene_pyromellitide_3::C16 0.9576 0.1406 -0.0244 0.9576 0.1406 0.9756
oxydiphenylene_pyromellitide_3::O1 0.8118 0.2056 0.1942 0.8118 0.2056 0.1942
oxydiphenylene_pyromellitide_3::C17 0.7266 0.2513 0.2274 0.7266 0.2513 0.2274
oxydiphenylene_pyromellitide_3::C18 0.6563 0.2991 0.1679 0.6563 0.2991 0.1679
oxydiphenylene_pyromellitide_3::C19 0.5771 0.3497 0.2118 0.5771 0.3497 0.2118
oxydiphenylene_pyromellitide_3::C20 0.5674 0.3528 0.3147 0.5674 0.3528 0.3147
oxydiphenylene_pyromellitide_3::C21 0.6375 0.3037 0.3741 0.6375 0.3037 0.3741
oxydiphenylene_pyromellitide_3::C22 0.7163 0.2529 0.3310 0.7163 0.2529 0.3310
oxydiphenylene_pyromellitide_3::O2 0.8869 0.8377 0.3749 0.8869 0.8377 0.3749
oxydiphenylene_pyromellitide_3::O3 0.1116 0.0945 0.3398 0.1116 0.0945 0.3398
oxydiphenylene_pyromellitide_3::O4 0.7683 0.9883 0.7655 0.7683 0.9883 0.7655
oxydiphenylene_pyromellitide_3::O5 0.1673 0.2761 0.8186 0.1673 0.2761 0.8186
oxydiphenylene_pyromellitide_3::H1 0.1096 0.1363 0.5648 0.1096 0.1363 0.5648
oxydiphenylene_pyromellitide_3::H2 0.8110 0.9073 0.5722 0.8110 0.9073 0.5722
oxydiphenylene_pyromellitide_3::H3 0.7281 0.0828 0.8863 0.7281 0.0828 0.8863
oxydiphenylene_pyromellitide_3::H4 0.6802 0.1404 0.0529 0.6802 0.1404 0.0529
oxydiphenylene_pyromellitide_3::H5 -0.0137 0.1991 0.1220 0.9863 0.1991 0.1220
oxydiphenylene_pyromellitide_3::H6 0.0361 0.1379 0.9566 0.0361 0.1379 0.9566
oxydiphenylene_pyromellitide_3::H7 0.6660 0.3020 0.0878 0.6660 0.3020 0.0878
oxydiphenylene_pyromellitide_3::H8 0.5238 0.3894 0.1654 0.5238 0.3894 0.1654
oxydiphenylene_pyromellitide_3::H9 0.6309 0.3073 0.4548 0.6309 0.3073 0.4548
oxydiphenylene_pyromellitide_3::H10 0.7719 0.2154 0.3765 0.7719 0.2154 0.3765
oxydiphenylene_pyromellitide_4::C1 0.4016 0.3992 0.4013 0.4016 0.3992 0.4013
oxydiphenylene_pyromellitide_4::C2 0.3812 0.4839 0.4717 0.3812 0.4839 0.4717
oxydiphenylene_pyromellitide_4::C3 0.4636 0.5473 0.4710 0.4636 0.5473 0.4710
oxydiphenylene_pyromellitide_4::C4 0.5336 0.5110 0.3946 0.5336 0.5110 0.3946
oxydiphenylene_pyromellitide_4::N1 0.4989 0.4181 0.3635 0.4989 0.4181 0.3635
oxydiphenylene_pyromellitide_4::C5 0.4745 0.6274 0.5354 0.4745 0.6274 0.5354
oxydiphenylene_pyromellitide_4::C6 0.3952 0.6429 0.5992 0.3952 0.6429 0.5992
oxydiphenylene_pyromellitide_4::C7 0.3095 0.5846 0.5963 0.3095 0.5846 0.5963
oxydiphenylene_pyromellitide_4::C8 0.3001 0.5027 0.5334 0.3001 0.5027 0.5334
oxydiphenylene_pyromellitide_4::C9 0.2351 0.6310 0.6638 0.2351 0.6310 0.6638
oxydiphenylene_pyromellitide_4::N2 0.2797 0.7176 0.7038 0.2797 0.7176 0.7038
oxydiphenylene_pyromellitide_4::C10 0.3805 0.7245 0.6717 0.3805 0.7245 0.6717
oxydiphenylene_pyromellitide_4::C11 0.2274 0.8010 0.7436 0.2274 0.8010 0.7436
oxydiphenylene_pyromellitide_4::C12 0.1261 0.8124 0.7235 0.1261 0.8124 0.7235
oxydiphenylene_pyromellitide_4::C13 0.0764 0.8992 0.7496 0.0764 0.8992 0.7496
oxydiphenylene_pyromellitide_4::C14 0.1287 -0.0206 0.7897 0.1287 0.9794 0.7897
oxydiphenylene_pyromellitide_4::C15 0.2274 -0.0352 0.8184 0.2274 0.9648 0.8184
oxydiphenylene_pyromellitide_4::C16 0.2762 0.8760 0.7974 0.2762 0.8760 0.7974
oxydiphenylene_pyromellitide_4::O1 0.0916 0.0751 0.8048 0.0916 0.0751 0.8048
oxydiphenylene_pyromellitide_4::C17 0.1107 0.2707 0.7465 0.1107 0.2707 0.7465
oxydiphenylene_pyromellitide_4::C18 0.0068 0.2277 0.7577 0.0068 0.2277 0.7577
oxydiphenylene_pyromellitide_4::C19 0.9329 0.2668 0.6844 0.9329 0.2668 0.6844
oxydiphenylene_pyromellitide_4::C20 0.9625 0.3198 0.6043 0.9625 0.3198 0.6043
oxydiphenylene_pyromellitide_4::C21 0.0671 0.3365 0.5838 0.0671 0.3365 0.5838
oxydiphenylene_pyromellitide_4::C22 0.1381 0.3109 0.6501 0.1381 0.3109 0.6501
oxydiphenylene_pyromellitide_4::O2 0.3497 0.3288 0.3800 0.3497 0.3288 0.3800
oxydiphenylene_pyromellitide_4::O3 0.6074 0.5525 0.3618 0.6074 0.5525 0.3618
oxydiphenylene_pyromellitide_4::O4 0.1505 0.6013 0.6795 0.1505 0.6013 0.6795
oxydiphenylene_pyromellitide_4::O5 0.4409 0.7867 0.6970 0.4409 0.7867 0.6970
oxydiphenylene_pyromellitide_4::H1 0.5394 0.6758 0.5360 0.5394 0.6758 0.5360
oxydiphenylene_pyromellitide_4::H2 0.2337 0.4568 0.5321 0.2337 0.4568 0.5321
oxydiphenylene_pyromellitide_4::H3 0.0835 0.7530 0.6895 0.0835 0.7530 0.6895
oxydiphenylene_pyromellitide_4::H4 -0.0029 0.9009 0.7377 0.9971 0.9009 0.7377
oxydiphenylene_pyromellitide_4::H5 0.2666 0.0243 0.8567 0.2666 0.0243 0.8567
oxydiphenylene_pyromellitide_4::H6 0.3534 0.8672 0.8190 0.3534 0.8672 0.8190
oxydiphenylene_pyromellitide_4::H7 0.9821 0.2499 0.8327 0.9821 0.2499 0.8327
oxydiphenylene_pyromellitide_4::H8 0.8545 0.2544 0.6994 0.8545 0.2544 0.6994
oxydiphenylene_pyromellitide_4::H9 0.0875 0.3720 0.5139 0.0875 0.3720 0.5139
oxydiphenylene_pyromellitide_4::H10 0.2162 0.3270 0.6369 0.2162 0.3270 0.6369
oxydiphenylene_pyromellitide_5::C1 0.8223 0.4359 0.5886 0.8223 0.4359 0.5886
oxydiphenylene_pyromellitide_5::C2 0.8070 0.5194 0.5207 0.8070 0.5194 0.5207
oxydiphenylene_pyromellitide_5::C3 0.8549 0.4982 0.4307 0.8549 0.4982 0.4307
oxydiphenylene_pyromellitide_5::C4 0.9134 0.4059 0.4446 0.9134 0.4059 0.4446
oxydiphenylene_pyromellitide_5::N1 0.8943 0.3739 0.5446 0.8943 0.3739 0.5446
oxydiphenylene_pyromellitide_5::C5 0.8457 0.5595 0.3479 0.8457 0.5595 0.3479
oxydiphenylene_pyromellitide_5::C6 0.7894 0.6447 0.3639 0.7894 0.6447 0.3639
oxydiphenylene_pyromellitide_5::C7 0.7506 0.6693 0.4568 0.7506 0.6693 0.4568
oxydiphenylene_pyromellitide_5::C8 0.7563 0.6073 0.5386 0.7563 0.6073 0.5386
oxydiphenylene_pyromellitide_5::C9 0.6930 0.7620 0.4476 0.6930 0.7620 0.4476
oxydiphenylene_pyromellitide_5::N2 0.6912 0.7852 0.3464 0.6912 0.7852 0.3464
oxydiphenylene_pyromellitide_5::C10 0.7498 0.7176 0.2912 0.7498 0.7176 0.2912
oxydiphenylene_pyromellitide_5::C11 0.6396 0.8682 0.3078 0.6396 0.8682 0.3078
oxydiphenylene_pyromellitide_5::C12 0.5807 0.8599 0.2228 0.5807 0.8599 0.2228
oxydiphenylene_pyromellitide_5::C13 0.5216 -0.0607 0.1923 0.5216 0.9393 0.1923
oxydiphenylene_pyromellitide_5::C14 0.5219 0.0274 0.2478 0.5219 0.0274 0.2478
oxydiphenylene_pyromellitide_5::C15 0.5842 0.0368 0.3304 0.5842 0.0368 0.3304
oxydiphenylene_pyromellitide_5::C16 0.6432 0.9581 0.3600 0.6432 0.9581 0.3600
oxydiphenylene_pyromellitide_5::O1 0.4603 0.1070 0.2336 0.4603 0.1070 0.2336
oxydiphenylene_pyromellitide_5::C17 0.4144 0.1284 0.1443 0.4144 0.1284 0.1443
oxydiphenylene_pyromellitide_5::C18 0.3262 0.1824 0.1521 0.3262 0.1824 0.1521
oxydiphenylene_pyromellitide_5::C19 0.2786 0.2129 0.0656 0.2786 0.2129 0.0656
oxydiphenylene_pyromellitide_5::C20 0.3176 0.1893 -0.0277 0.3176 0.1893 0.9723
oxydiphenylene_pyromellitide_5::C21 0.4056 0.1350 -0.0336 0.4056 0.1350 0.9664
oxydiphenylene_pyromellitide_5::C22 0.4554 0.1050 0.0520 0.4554 0.1050 0.0520
oxydiphenylene_pyromellitide_5::O2 0.7812 0.4206 0.6687 0.7812 0.4206 0.6687
oxydiphenylene_pyromellitide_5::O3 -0.0308 0.3642 0.3870 0.9692 0.3642 0.3870
oxydiphenylene_pyromellitide_5::O4 0.6517 0.8078 0.5147 0.6517 0.8078 0.5147
oxydiphenylene_pyromellitide_5::O5 0.7603 0.7190 0.2016 0.7603 0.7190 0.2016
oxydiphenylene_pyromellitide_5::H1 -0.1220 0.5411 0.2761 0.8780 0.5411 0.2761
oxydiphenylene_pyromellitide_5::H2 0.7228 0.6255 0.6100 0.7228 0.6255 0.6100
oxydiphenylene_pyromellitide_5::H3 0.5792 0.7902 0.1817 0.5792 0.7902 0.1817
oxydiphenylene_pyromellitide_5::H4 0.4730 -0.0692 0.1283 0.4730 0.9308 0.1283
oxydiphenylene_pyromellitide_5::H5 0.5831 0.1062 0.3715 0.5831 0.1062 0.3715
oxydiphenylene_pyromellitide_5::H6 0.6900 0.9651 0.4254 0.6900 0.9651 0.4254
oxydiphenylene_pyromellitide_5::H7 0.2973 0.2007 0.2255 0.2973 0.2007 0.2255
oxydiphenylene_pyromellitide_5::H8 0.2102 0.2560 0.0713 0.2102 0.2560 0.0713
oxydiphenylene_pyromellitide_5::H9 0.4366 0.1144 0.8945 0.4366 0.1144 0.8945
oxydiphenylene_pyromellitide_5::H10 0.5249 0.0641 0.0463 0.5249 0.0641 0.0463
H_head 0.8371 0.4924 0.7677 0.8371 0.4924 0.7677
H_tail 0.2792 0.2136 0.9056 0.2792 0.2136 0.9056
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
oxydiphenylene_pyromellitide_1::C1 0.697 1.453 0.093 2.244
oxydiphenylene_pyromellitide_1::C2 0.700 1.507 0.037 2.244
oxydiphenylene_pyromellitide_1::C3 0.700 1.498 0.037 2.234
oxydiphenylene_pyromellitide_1::C4 0.696 1.442 0.092 2.230
oxydiphenylene_pyromellitide_1::N1 0.973 2.267 0.027 3.267
oxydiphenylene_pyromellitide_1::C5 0.699 1.491 0.033 2.223
oxydiphenylene_pyromellitide_1::C6 0.699 1.508 0.038 2.245
oxydiphenylene_pyromellitide_1::C7 0.699 1.506 0.037 2.243
oxydiphenylene_pyromellitide_1::C8 0.696 1.490 0.033 2.219
oxydiphenylene_pyromellitide_1::C9 0.697 1.443 0.091 2.231
oxydiphenylene_pyromellitide_1::N2 0.967 2.229 0.032 3.228
oxydiphenylene_pyromellitide_1::C10 0.698 1.441 0.090 2.230
oxydiphenylene_pyromellitide_1::C11 0.682 1.490 0.047 2.219
oxydiphenylene_pyromellitide_1::C12 0.696 1.494 0.033 2.223
oxydiphenylene_pyromellitide_1::C13 0.692 1.510 0.032 2.234
oxydiphenylene_pyromellitide_1::C14 0.689 1.455 0.056 2.200
oxydiphenylene_pyromellitide_1::C15 0.695 1.510 0.032 2.238
oxydiphenylene_pyromellitide_1::C16 0.696 1.499 0.033 2.229
oxydiphenylene_pyromellitide_1::O1 1.244 2.931 0.022 4.197
oxydiphenylene_pyromellitide_1::C17 0.688 1.459 0.055 2.202
oxydiphenylene_pyromellitide_1::C18 0.696 1.504 0.032 2.232
oxydiphenylene_pyromellitide_1::C19 0.695 1.494 0.032 2.222
oxydiphenylene_pyromellitide_1::C20 0.683 1.488 0.046 2.218
oxydiphenylene_pyromellitide_1::C21 0.697 1.502 0.033 2.232
oxydiphenylene_pyromellitide_1::C22 0.699 1.513 0.033 2.245
oxydiphenylene_pyromellitide_1::O2 1.277 2.880 0.023 4.180
oxydiphenylene_pyromellitide_1::O3 1.276 2.877 0.023 4.176
oxydiphenylene_pyromellitide_1::O4 1.279 2.871 0.024 4.173
oxydiphenylene_pyromellitide_1::O5 1.278 2.875 0.024 4.177
oxydiphenylene_pyromellitide_1::H1 0.162 0.002 0.000 0.165
oxydiphenylene_pyromellitide_1::H2 0.162 0.002 0.000 0.165
oxydiphenylene_pyromellitide_1::H3 0.165 0.002 0.000 0.167
oxydiphenylene_pyromellitide_1::H4 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_1::H5 0.164 0.002 0.000 0.167
oxydiphenylene_pyromellitide_1::H6 0.165 0.002 0.000 0.167
oxydiphenylene_pyromellitide_1::H7 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_1::H8 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_1::H9 0.166 0.002 0.000 0.168
oxydiphenylene_pyromellitide_1::H10 0.165 0.002 0.000 0.167
oxydiphenylene_pyromellitide_2::C1 0.698 1.445 0.091 2.233
oxydiphenylene_pyromellitide_2::C2 0.700 1.506 0.038 2.243
oxydiphenylene_pyromellitide_2::C3 0.700 1.511 0.038 2.249
oxydiphenylene_pyromellitide_2::C4 0.698 1.451 0.092 2.241
oxydiphenylene_pyromellitide_2::N1 0.966 2.235 0.032 3.234
oxydiphenylene_pyromellitide_2::C5 0.696 1.492 0.033 2.221
oxydiphenylene_pyromellitide_2::C6 0.700 1.508 0.038 2.246
oxydiphenylene_pyromellitide_2::C7 0.701 1.511 0.038 2.250
oxydiphenylene_pyromellitide_2::C8 0.697 1.491 0.033 2.221
oxydiphenylene_pyromellitide_2::C9 0.698 1.448 0.091 2.237
oxydiphenylene_pyromellitide_2::N2 0.965 2.225 0.031 3.222
oxydiphenylene_pyromellitide_2::C10 0.696 1.443 0.090 2.229
oxydiphenylene_pyromellitide_2::C11 0.682 1.480 0.046 2.208
oxydiphenylene_pyromellitide_2::C12 0.697 1.502 0.033 2.231
oxydiphenylene_pyromellitide_2::C13 0.697 1.508 0.033 2.238
oxydiphenylene_pyromellitide_2::C14 0.689 1.453 0.054 2.196
oxydiphenylene_pyromellitide_2::C15 0.698 1.507 0.032 2.237
oxydiphenylene_pyromellitide_2::C16 0.694 1.496 0.032 2.223
oxydiphenylene_pyromellitide_2::O1 1.248 2.912 0.021 4.181
oxydiphenylene_pyromellitide_2::C17 0.689 1.451 0.055 2.195
oxydiphenylene_pyromellitide_2::C18 0.694 1.499 0.031 2.225
oxydiphenylene_pyromellitide_2::C19 0.694 1.489 0.032 2.215
oxydiphenylene_pyromellitide_2::C20 0.682 1.485 0.046 2.212
oxydiphenylene_pyromellitide_2::C21 0.699 1.501 0.033 2.233
oxydiphenylene_pyromellitide_2::C22 0.698 1.512 0.033 2.243
oxydiphenylene_pyromellitide_2::O2 1.282 2.869 0.025 4.175
oxydiphenylene_pyromellitide_2::O3 1.278 2.882 0.024 4.184
oxydiphenylene_pyromellitide_2::O4 1.280 2.877 0.024 4.181
oxydiphenylene_pyromellitide_2::O5 1.279 2.874 0.024 4.176
oxydiphenylene_pyromellitide_2::H1 0.163 0.002 0.000 0.165
oxydiphenylene_pyromellitide_2::H2 0.161 0.002 0.000 0.164
oxydiphenylene_pyromellitide_2::H3 0.165 0.002 0.000 0.167
oxydiphenylene_pyromellitide_2::H4 0.165 0.002 0.000 0.167
oxydiphenylene_pyromellitide_2::H5 0.161 0.002 0.000 0.164
oxydiphenylene_pyromellitide_2::H6 0.163 0.002 0.000 0.166
oxydiphenylene_pyromellitide_2::H7 0.163 0.002 0.000 0.165
oxydiphenylene_pyromellitide_2::H8 0.163 0.002 0.000 0.166
oxydiphenylene_pyromellitide_2::H9 0.165 0.002 0.000 0.168
oxydiphenylene_pyromellitide_2::H10 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_3::C1 0.700 1.455 0.092 2.247
oxydiphenylene_pyromellitide_3::C2 0.701 1.520 0.039 2.260
oxydiphenylene_pyromellitide_3::C3 0.697 1.497 0.037 2.231
oxydiphenylene_pyromellitide_3::C4 0.695 1.434 0.090 2.219
oxydiphenylene_pyromellitide_3::N1 0.966 2.232 0.032 3.229
oxydiphenylene_pyromellitide_3::C5 0.694 1.491 0.033 2.218
oxydiphenylene_pyromellitide_3::C6 0.698 1.494 0.037 2.229
oxydiphenylene_pyromellitide_3::C7 0.703 1.519 0.039 2.261
oxydiphenylene_pyromellitide_3::C8 0.697 1.496 0.033 2.226
oxydiphenylene_pyromellitide_3::C9 0.696 1.459 0.093 2.248
oxydiphenylene_pyromellitide_3::N2 0.961 2.218 0.030 3.209
oxydiphenylene_pyromellitide_3::C10 0.657 1.365 0.059 2.080
oxydiphenylene_pyromellitide_3::C11 0.680 1.472 0.045 2.197
oxydiphenylene_pyromellitide_3::C12 0.695 1.497 0.032 2.223
oxydiphenylene_pyromellitide_3::C13 0.693 1.506 0.032 2.232
oxydiphenylene_pyromellitide_3::C14 0.686 1.452 0.054 2.192
oxydiphenylene_pyromellitide_3::C15 0.695 1.501 0.032 2.229
oxydiphenylene_pyromellitide_3::C16 0.694 1.494 0.032 2.221
oxydiphenylene_pyromellitide_3::O1 1.245 2.922 0.021 4.188
oxydiphenylene_pyromellitide_3::C17 0.686 1.447 0.055 2.188
oxydiphenylene_pyromellitide_3::C18 0.693 1.505 0.031 2.229
oxydiphenylene_pyromellitide_3::C19 0.697 1.487 0.033 2.217
oxydiphenylene_pyromellitide_3::C20 0.680 1.482 0.046 2.208
oxydiphenylene_pyromellitide_3::C21 0.696 1.492 0.033 2.221
oxydiphenylene_pyromellitide_3::C22 0.694 1.504 0.032 2.230
oxydiphenylene_pyromellitide_3::O2 1.276 2.887 0.023 4.186
oxydiphenylene_pyromellitide_3::O3 1.280 2.869 0.024 4.173
oxydiphenylene_pyromellitide_3::O4 1.277 2.886 0.023 4.186
oxydiphenylene_pyromellitide_3::O5 1.278 2.867 0.022 4.167
oxydiphenylene_pyromellitide_3::H1 0.163 0.002 0.000 0.165
oxydiphenylene_pyromellitide_3::H2 0.161 0.002 0.000 0.163
oxydiphenylene_pyromellitide_3::H3 0.162 0.002 0.000 0.165
oxydiphenylene_pyromellitide_3::H4 0.165 0.002 0.000 0.167
oxydiphenylene_pyromellitide_3::H5 0.163 0.002 0.000 0.166
oxydiphenylene_pyromellitide_3::H6 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_3::H7 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_3::H8 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_3::H9 0.165 0.002 0.000 0.167
oxydiphenylene_pyromellitide_3::H10 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_4::C1 0.695 1.432 0.090 2.218
oxydiphenylene_pyromellitide_4::C2 0.697 1.492 0.036 2.226
oxydiphenylene_pyromellitide_4::C3 0.700 1.508 0.038 2.246
oxydiphenylene_pyromellitide_4::C4 0.700 1.452 0.092 2.245
oxydiphenylene_pyromellitide_4::N1 0.965 2.233 0.032 3.229
oxydiphenylene_pyromellitide_4::C5 0.696 1.494 0.033 2.223
oxydiphenylene_pyromellitide_4::C6 0.702 1.511 0.038 2.250
oxydiphenylene_pyromellitide_4::C7 0.698 1.505 0.037 2.241
oxydiphenylene_pyromellitide_4::C8 0.695 1.483 0.032 2.211
oxydiphenylene_pyromellitide_4::C9 0.695 1.437 0.089 2.221
oxydiphenylene_pyromellitide_4::N2 0.963 2.219 0.031 3.212
oxydiphenylene_pyromellitide_4::C10 0.697 1.443 0.091 2.231
oxydiphenylene_pyromellitide_4::C11 0.681 1.478 0.045 2.203
oxydiphenylene_pyromellitide_4::C12 0.697 1.502 0.033 2.232
oxydiphenylene_pyromellitide_4::C13 0.694 1.510 0.033 2.237
oxydiphenylene_pyromellitide_4::C14 0.685 1.444 0.053 2.183
oxydiphenylene_pyromellitide_4::C15 0.695 1.501 0.032 2.228
oxydiphenylene_pyromellitide_4::C16 0.695 1.490 0.032 2.217
oxydiphenylene_pyromellitide_4::O1 1.251 2.902 0.019 4.172
oxydiphenylene_pyromellitide_4::C17 0.703 1.435 0.077 2.215
oxydiphenylene_pyromellitide_4::C18 0.674 1.494 0.031 2.199
oxydiphenylene_pyromellitide_4::C19 0.696 1.477 0.031 2.204
oxydiphenylene_pyromellitide_4::C20 0.683 1.484 0.047 2.214
oxydiphenylene_pyromellitide_4::C21 0.702 1.480 0.033 2.215
oxydiphenylene_pyromellitide_4::C22 0.704 1.502 0.031 2.238
oxydiphenylene_pyromellitide_4::O2 1.281 2.870 0.025 4.176
oxydiphenylene_pyromellitide_4::O3 1.276 2.886 0.023 4.185
oxydiphenylene_pyromellitide_4::O4 1.276 2.879 0.023 4.178
oxydiphenylene_pyromellitide_4::O5 1.281 2.875 0.024 4.180
oxydiphenylene_pyromellitide_4::H1 0.162 0.002 0.000 0.164
oxydiphenylene_pyromellitide_4::H2 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_4::H3 0.163 0.002 0.000 0.166
oxydiphenylene_pyromellitide_4::H4 0.167 0.002 0.000 0.169
oxydiphenylene_pyromellitide_4::H5 0.163 0.002 0.000 0.166
oxydiphenylene_pyromellitide_4::H6 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_4::H7 0.159 0.002 0.000 0.161
oxydiphenylene_pyromellitide_4::H8 0.163 0.002 0.000 0.166
oxydiphenylene_pyromellitide_4::H9 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_4::H10 0.162 0.002 0.000 0.164
oxydiphenylene_pyromellitide_5::C1 0.700 1.444 0.090 2.234
oxydiphenylene_pyromellitide_5::C2 0.700 1.518 0.038 2.257
oxydiphenylene_pyromellitide_5::C3 0.698 1.505 0.037 2.240
oxydiphenylene_pyromellitide_5::C4 0.698 1.435 0.090 2.223
oxydiphenylene_pyromellitide_5::N1 0.966 2.227 0.031 3.225
oxydiphenylene_pyromellitide_5::C5 0.695 1.487 0.033 2.214
oxydiphenylene_pyromellitide_5::C6 0.701 1.501 0.037 2.239
oxydiphenylene_pyromellitide_5::C7 0.703 1.513 0.038 2.254
oxydiphenylene_pyromellitide_5::C8 0.697 1.496 0.033 2.227
oxydiphenylene_pyromellitide_5::C9 0.698 1.450 0.091 2.240
oxydiphenylene_pyromellitide_5::N2 0.966 2.244 0.033 3.242
oxydiphenylene_pyromellitide_5::C10 0.699 1.443 0.092 2.233
oxydiphenylene_pyromellitide_5::C11 0.682 1.492 0.047 2.220
oxydiphenylene_pyromellitide_5::C12 0.695 1.493 0.033 2.220
oxydiphenylene_pyromellitide_5::C13 0.692 1.505 0.032 2.228
oxydiphenylene_pyromellitide_5::C14 0.687 1.454 0.057 2.198
oxydiphenylene_pyromellitide_5::C15 0.698 1.510 0.032 2.240
oxydiphenylene_pyromellitide_5::C16 0.696 1.501 0.033 2.230
oxydiphenylene_pyromellitide_5::O1 1.247 2.925 0.022 4.195
oxydiphenylene_pyromellitide_5::C17 0.688 1.453 0.055 2.195
oxydiphenylene_pyromellitide_5::C18 0.697 1.501 0.032 2.230
oxydiphenylene_pyromellitide_5::C19 0.696 1.487 0.033 2.216
oxydiphenylene_pyromellitide_5::C20 0.696 1.498 0.033 2.227
oxydiphenylene_pyromellitide_5::C21 0.695 1.492 0.033 2.220
oxydiphenylene_pyromellitide_5::C22 0.693 1.509 0.032 2.234
oxydiphenylene_pyromellitide_5::O2 1.274 2.888 0.023 4.185
oxydiphenylene_pyromellitide_5::O3 1.281 2.869 0.024 4.174
oxydiphenylene_pyromellitide_5::O4 1.276 2.879 0.023 4.178
oxydiphenylene_pyromellitide_5::O5 1.280 2.880 0.024 4.184
oxydiphenylene_pyromellitide_5::H1 0.162 0.002 0.000 0.165
oxydiphenylene_pyromellitide_5::H2 0.162 0.002 0.000 0.164
oxydiphenylene_pyromellitide_5::H3 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_5::H4 0.164 0.002 0.000 0.166
oxydiphenylene_pyromellitide_5::H5 0.164 0.002 0.000 0.167
oxydiphenylene_pyromellitide_5::H6 0.165 0.002 0.000 0.168
oxydiphenylene_pyromellitide_5::H7 0.162 0.002 0.000 0.164
oxydiphenylene_pyromellitide_5::H8 0.165 0.002 0.000 0.168
oxydiphenylene_pyromellitide_5::H9 0.166 0.002 0.000 0.169
oxydiphenylene_pyromellitide_5::H10 0.165 0.002 0.000 0.168
H_head 0.153 0.004 0.000 0.157
H_tail 0.164 0.002 0.000 0.166
Analysis of the electronic structure:
The system is a semiconductor with a direct gap of 1.024 eV.
The valence band (#346) maximum is located near (0.00 0.00 0.00), at -0.136 eV with respect to the Fermi level.
The conduction band (#347) minimum is located near (0.00 0.00 0.00), at 0.888 eV with respect to the Fermi level.
The center of the gap is located at 0.376138 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
------------------------------------------------------------------------
--------- Stress (MPa) ---------
Strain Amount Unstrained Strained Change
---------- ------ ---------- ---------- ----------
unstrained
+e1 0.500% 1258 1305 47
-e1 0.500% 1258 1245 -13
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e2 VASP.out or 0.005_+e2 OSZICAR.out.
+e2 0.500% 1000 1043 42
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e2 VASP.out or 0.005_-e2 OSZICAR.out.
-e2 0.500% 1000 924 -76
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e3 VASP.out or 0.005_+e3 OSZICAR.out.
+e3 0.500% 1177 1213 37
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out.
-e3 0.500% 1177 1127 -50
-e4 0.500% 89 -37 -126
-e5 0.500% -274 -357 -83
+e6 0.500% -121 -7 114
-e6 0.500% -121 -208 -87
=========================================================
=========================================================
!!!! WARNING MESSAGES !!!!
=========================================================
The following tasks encountered warnings:
30078 0.005_+e2
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e2 VASP.out or 0.005_+e2 OSZICAR.out.
30079 0.005_-e2
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e2 VASP.out or 0.005_-e2 OSZICAR.out.
30080 0.005_+e3
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_+e3 VASP.out or 0.005_+e3 OSZICAR.out.
30081 0.005_-e3
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out.
If no errors occurred this job continues despite of these warnings.
=========================================================
=========================================================
The following tasks encountered errors:
30082 0.005_+e4
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out.
30084 0.005_+e5
WARNING: The convergence criterion for the geometry optimization is not met after 100 steps!
Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from 0.005_-e3 VASP.out or 0.005_-e3 OSZICAR.out.
An error occurred running VASP 6: This job cannot continue due to errors in the tasks
If you had problems with e.g. a machine crashing and killing
a task, you may be able to 'restart', having it rerun the listed tasks.
This job cannot continue due to errors in the tasks
If you had problems with e.g. a machine crashing and killing
a task, you may be able to 'restart', having it rerun the listed tasks.
while executing
"error "This job cannot continue due to errors in the tasks\n If you had problems with e.g. a machine crashing and killing\n a task, you may be able to..."
(object "::batch0" method "::VASP6::Batch::stiffness" body line 1)
invoked from within
"$this stiffness"
(object "::batch0" method "::VASP6::Batch::run" body line 108)
invoked from within
"$VASP run"
Entire job completed on Mon 30 June 2025 at 21:41:38 CST after 7508 s (2:05:08)
and running 13 tasks.