./Job.out output for 742: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738
Status:
finished
[Mon Jun 30 19:25:30 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
= 12.581 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 0.376136 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 1304 46
-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 1019 19
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 908 -92
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 1199 22
-e3 0.500% 1177 1123 -54
+e4 0.500% 89 121 33
-e4 0.500% 89 -37 -126
+e5 0.500% -274 -239 35
-e5 0.500% -274 -357 -83
+e6 0.500% -121 -7 114
-e6 0.500% -121 -227 -106
=========================================================
=========================================================
!!!! WARNING MESSAGES !!!!
=========================================================
The following tasks encountered warnings:
30053 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.
30054 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.
30055 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.
=========================================================
=========================================================
Results for strains 0.005:
Least squares converged in 1 iterations to a residual of 2.03%
Residual strain:
Residual Original Predicted
Param Strain Value Delta Value
----- ---------- ----------- ----------- -----------
a -0.240696 13.470739 3.242351 16.713090
b 0.387074 13.470739 -5.214179 8.256560
c 0.005408 13.470739 -0.072846 13.397893
alpha -0.107695 90.000000 9.692555 99.692555
beta -0.188047 90.000000 16.924251 106.924251
gamma 0.118995 90.000000 -10.709527 79.290473
Elastic constants (GPa):
-------------------
C11 5.89 ± 2.94
C12 8.69 ± 2.08
C13 7.59 ± 2.08
C14 0.77 ± 2.08
C15 -0.42 ± 2.08
C16 -5.93 ± 2.08
C22 11.09 ± 2.94
C23 10.07 ± 2.08
C24 1.03 ± 2.08
C25 2.12 ± 2.08
C26 -6.28 ± 2.08
C33 7.57 ± 2.94
C34 6.62 ± 2.08
C35 -1.86 ± 2.08
C36 -4.80 ± 2.08
C44 15.81 ± 2.94
C45 -3.77 ± 2.08
C46 6.92 ± 2.08
C55 11.75 ± 2.94
C56 5.13 ± 2.08
C66 22.03 ± 2.94
The reported error bounds are obtained from the MT least-squares fitting
algorithm and provide a measure of numerical uncertainty in the computed
elastic constants.
Elastic constant matrix (GPa):
| 1 2 3 4 5 6
-----|------------------------------------------------------------
1 | 5.89 8.69 7.59 0.77 -0.42 -5.93
2 | 8.69 11.09 10.07 1.03 2.12 -6.28
3 | 7.59 10.07 7.57 6.62 -1.86 -4.80
4 | 0.77 1.03 6.62 15.81 -3.77 6.92
5 | -0.42 2.12 -1.86 -3.77 11.75 5.13
6 | -5.93 -6.28 -4.80 6.92 5.13 22.03
Elastic compliance matrix (1/GPa) (x 1000):
| 1 2 3 4 5 6
-----|------------------------------------------------------------
1 | -798.5346 574.0342 146.9407 -130.2997 -177.9381 63.0834
2 | 574.0342 -451.2459 117.2862 -47.7856 84.6136 46.7841
3 | 146.9407 117.2862 -267.0417 95.7976 -23.2633 -9.8880
4 | -130.2997 -47.7856 95.7976 82.1839 76.7904 -71.5368
5 | -177.9381 84.6136 -23.2633 76.7904 119.8101 -80.9017
6 | 63.0834 46.7841 -9.8880 -71.5368 -80.9017 114.8960
The system appears not to be stable mechanically, at least if the pressure is isotropic!
The following are eigenvalues and corresponding eigenvectors of the elastic constant matrix,
including pressure terms. Negative eigenvalues indicate instability.
See G VSin'ko and N A Smirnov, J. Phys.: Condens. Matter 14, 6989-7005 (2002)
Eigenvector
Eigenvalue exx eyy ezz eyz exz exy
---------- -------- -------- -------- -------- -------- --------
1.45 0.8309 -0.5490 -0.0647 0.0221 0.0598 0.0055
9.79 0.4262 0.5612 0.2919 -0.3760 -0.3507 0.3923
-0.36 -0.2084 -0.4208 0.8655 -0.1650 0.0257 0.0494
77.08 0.0856 0.0633 0.2186 0.7179 -0.6175 -0.2102
37.89 0.2589 0.4384 0.3342 0.3494 0.6786 -0.2155
114.23 -0.1010 -0.1021 -0.0448 0.4399 0.1756 0.8678
Modulus Voigt Reuss Hill
---------------- --------- --------- ---------
Bulk 8.58 6.26 7.42 GPa
Shear 9.80 -1.77 4.01 GPa
Young's 21.29 -5.87 7.71 GPa
Longitudinal 21.65 3.90 12.77 GPa
Poisson's ratio 0.0865 0.6561 0.2709
Pugh's ratio 0.8760 -3.5357 1.8494
Pugh's ratio k is a descriptor for ductility, see S F Pugh, Phil. Mag. 45 (1954) 823-843
k = B/G > 1.75 ductile, otherwise brittle
Vickers hardness
X Q Chen's model 5.87 - -0.80 GPa
Y Tian's model 5.38 - 1.22 GPa
see X Q Chen, H Niu, D Li, Y Li, Intermetallics 19, 1275-1281 (2011)
Y Tian, B Xu, Z Zhao, Int. J. Refract. Met. Hard Mater. 33, 93-106 (2012)
Velocity of sound
Calculated from Hill moduli:
transverse waves: 1476 m/s
longitudinal waves: 2633 m/s
mean: 1643 m/s
Debye temperature: 237.3 K (see O L Anderson, Phys. Chem. Solids 24, 909 (1963))
Melting temperature: 92.9 K (see F A Lindemann, Phys. Z. 11, 609 (1910))
Grueneisen parameter: 1.6058 (see D S Sanditova, V N Belomestnykhc, Tech. Phys. 56, 1619 (2011))
Thermodynamic Properties and Coefficient of Linear Expansion
for empirical formula C110N10O25H52
The following results are obtained from the Debye model.
Definitions:
Cv : vibrational heat capacity at constant volume
E_vib(T)=E(T)-E(0) : the change in vibrational internal energy from 0 K
E(0) is the zero point energy (ZPE)
S(T) : the vibrational entropy at temperature T
-(A(T)-E(0)) : the change in the vibrational Helmholtz free energy from 0 K
E(T) : the electronic plus vibrational energy of formation, so this term is
E_elec + ZPE + E_vib(T)
A(T) : the electronic plus vibrational Helmholtz free energy,
E(T) - T.S(T)
alpha : the coefficient of linear thermal expansion
Note that the electronic energy, which is part of the enthalpy and free energies,
is referenced to the elements in their standard state.
Finally, these results are appropriate for the solid, crystalline material below its melting
point. Since the melting point of your compound is unknown (to us), the following table extends
to high temperatures, probably well above the melting point of your compound. The results near
and above the melting point are not physical, but the table extends to those temperatures
for e.g. high-melting point oxides.
Electronic energy of formation = 0.00 kJ/mol (referenced to elements in the standard state)
PV term = -1685.46 kJ/mol
Zero-point energy = 437.24 kJ/mol
T Cv E(T)-E(0) S(T) -(A(T)-E(0)) E(T) A(T) alpha
K J/K/mol kJ/mol J/K/mol kJ/mol kJ/mol kJ/mol 10^-6/K
----- ----------- ----------- ----------- ----------- ----------- ----------- ------------
1 0.0287 0.0000 0.0167 0.0000 437.2435 437.2435 0.0020
2 0.2293 0.0001 0.1338 0.0002 437.2437 437.2434 0.0159
3 0.7739 0.0006 0.4514 0.0008 437.2441 437.2428 0.0537
4 1.8344 0.0018 1.0701 0.0024 437.2454 437.2411 0.1273
5 3.5828 0.0045 2.0900 0.0060 437.2480 437.2376 0.2487
10 28.6622 0.0717 16.7196 0.0955 437.3152 437.1480 1.9897
15 96.6939 0.3627 56.4133 0.4835 437.6063 436.7601 6.7124
20 227.5291 1.1438 133.0674 1.5176 438.3873 435.7260 15.7949
30 698.8628 5.5626 420.1799 7.0428 442.8062 430.2008 48.5144
40 1334.9234 15.6749 849.9004 18.3211 452.9184 418.9224 92.6692
50 1965.2091 32.2297 1342.5479 34.8977 469.4732 402.3458 136.4231
60 2505.7603 54.6723 1841.5418 55.8202 491.9159 381.4234 173.9477
70 2941.6140 81.9932 2320.4056 80.4352 519.2367 356.8084 204.2043
80 3285.2421 113.1967 2769.8870 108.3943 550.4402 328.8493 228.0587
90 3555.1015 147.4524 3188.5243 139.5148 584.6959 297.7287 246.7921
100 3768.0487 184.1094 3577.9373 173.6843 621.3530 263.5592 261.5747
125 4132.0922 283.2677 4441.1072 271.8707 720.5113 165.3729 286.8463
150 4351.2454 389.5250 5178.1785 387.2018 826.7685 50.0418 302.0597
175 4491.4994 500.1810 5819.7761 518.2798 937.4245 -81.0363 311.7960
200 4586.0119 613.7228 6387.3774 663.7527 1050.9663 -226.5091 318.3570
225 4652.4599 729.2497 6896.1624 822.3868 1166.4933 -385.1433 322.9697
237 4678.0505 786.5605 7128.0747 904.8158 1223.8041 -467.5722 324.7462
250 4700.8369 846.1963 7357.1408 993.0889 1283.4398 -555.8454 326.3280
273 4734.5424 954.7195 7746.1072 1159.9677 1391.9631 -722.7242 328.6678
275 4737.0944 964.1912 7778.5175 1174.9011 1401.4347 -737.6576 328.8450
298 4762.9588 1073.4533 8136.6206 1351.2596 1510.6969 -914.0161 330.6405
300 4764.9394 1082.9812 8166.5596 1366.9866 1520.2248 -929.7431 330.7780
350 4804.1962 1322.2832 8861.2011 1779.1372 1759.5268 -1341.8936 333.5031
400 4829.9231 1563.1783 9469.6239 2224.6713 2000.4218 -1787.4277 335.2891
450 4847.6753 1805.1439 10010.8984 2699.7603 2242.3875 -2262.5168 336.5214
500 4860.4306 2047.8632 10498.3915 3201.3326 2485.1067 -2764.0890 337.4069
550 4869.8989 2291.1326 10941.8363 3726.8774 2728.3761 -3289.6338 338.0642
600 4877.1180 2534.8158 11348.5405 4274.3085 2972.0593 -3837.0650 338.5653
650 4882.7468 2778.8180 11724.1314 4841.8674 3216.0615 -4404.6239 338.9561
700 4887.2196 3023.0713 12073.0342 5428.0527 3460.3148 -4990.8091 339.2666
750 4890.8323 3267.5257 12398.7923 6031.5686 3704.7692 -5594.3250 339.5173
800 4893.7919 3512.1437 12704.2870 6651.2859 3949.3872 -6214.0424 339.7228
850 4896.2467 3756.8965 12991.8926 7286.2123 4194.1400 -6848.9687 339.8932
900 4898.3052 4001.7617 13263.5893 7935.4686 4439.0053 -7498.2251 340.0361
950 4900.0482 4246.7217 13521.0454 8598.2714 4683.9653 -8161.0279 340.1571
1000 4901.5371 4491.7623 13765.6799 9273.9176 4929.0059 -8836.6740 340.2605
1050 4902.8190 4736.8720 13998.7096 9961.7731 5174.1156 -9524.5295 340.3494
1100 4903.9304 4982.0414 14221.1860 10661.2632 5419.2849 -10224.0196 340.4266
1150 4904.9003 5227.2627 14434.0237 11371.8645 5664.5062 -10934.6210 340.4939
1200 4905.7518 5472.5295 14638.0234 12093.0987 5909.7730 -11655.8551 340.5530
1250 4906.5033 5717.8362 14833.8901 12824.5264 6155.0798 -12387.2828 340.6052
1300 4907.1699 5963.1784 15022.2474 13565.7432 6400.4219 -13128.4997 340.6515
1350 4907.7639 6208.5520 15203.6500 14316.3755 6645.7955 -13879.1320 340.6927
1400 4908.2955 6453.9537 15378.5933 15076.0769 6891.1973 -14638.8333 340.7296
1450 4908.7732 6699.3806 15547.5215 15844.5255 7136.6242 -15407.2820 340.7628
1500 4909.2039 6944.8303 15710.8346 16621.4216 7382.0738 -16184.1781 340.7927
1550 4909.5937 7190.3004 15868.8939 17406.4851 7627.5439 -16969.2416 340.8197
1600 4909.9476 7435.7890 16022.0269 18199.4540 7873.0326 -17762.2105 340.8443
1650 4910.2698 7681.2946 16170.5315 19000.0824 8118.5381 -18562.8388 340.8667
1700 4910.5640 7926.8155 16314.6792 19808.1392 8364.0591 -19370.8956 340.8871
1750 4910.8334 8172.3506 16454.7186 20623.4069 8609.5941 -20186.1634 340.9058
1800 4911.0806 8417.8985 16590.8772 21445.6804 8855.1420 -21008.4368 340.9230
1850 4911.3082 8663.4583 16723.3643 22274.7657 9100.7018 -21837.5222 340.9388
1900 4911.5179 8909.0290 16852.3729 23110.4795 9346.2726 -22673.2360 340.9533
1950 4911.7118 9154.6098 16978.0809 23952.6479 9591.8534 -23515.4044 340.9668
2000 4911.8914 9400.2000 17100.6530 24801.1060 9837.4435 -24363.8624 340.9792
2050 4912.0579 9645.7988 17220.2418 25655.6969 10083.0423 -25218.4534 340.9908
2100 4912.2127 9891.4056 17336.9892 26516.2717 10328.6491 -26079.0281 341.0016
2150 4912.3569 10137.0199 17451.0269 27382.6881 10574.2634 -26945.4445 341.0116
2200 4912.4913 10382.6411 17562.4781 28254.8107 10819.8846 -27817.5672 341.0209
2250 4912.6169 10628.2688 17671.4574 29132.5102 11065.5124 -28695.2667 341.0296
2300 4912.7344 10873.9026 17778.0720 30015.6629 11311.1462 -29578.4194 341.0378
2350 4912.8444 11119.5421 17882.4224 30904.1506 11556.7857 -30466.9071 341.0454
2400 4912.9477 11365.1870 17984.6029 31797.8600 11802.4305 -31360.6164 341.0526
2450 4913.0447 11610.8368 18084.7018 32696.6825 12048.0804 -32259.4390 341.0593
2500 4913.1360 11856.4914 18182.8022 33600.5141 12293.7349 -33163.2705 341.0656
2550 4913.2219 12102.1503 18278.9824 34509.2547 12539.3939 -34072.0111 341.0716
2600 4913.3029 12347.8135 18373.3160 35422.8082 12785.0570 -34985.5647 341.0772
2650 4913.3794 12593.4805 18465.8728 36341.0824 13030.7241 -35903.8389 341.0825
2700 4913.4517 12839.1513 18556.7184 37263.9882 13276.3949 -36826.7447 341.0876
2750 4913.5201 13084.8256 18645.9148 38191.4401 13522.0692 -37754.1965 341.0923
2800 4913.5848 13330.5033 18733.5210 39123.3555 13767.7468 -38686.1119 341.0968
2850 4913.6462 13576.1841 18819.5926 40059.6548 14013.4276 -39622.4113 341.1011
2900 4913.7044 13821.8678 18904.1825 41000.2613 14259.1114 -40563.0178 341.1051
2950 4913.7597 14067.5545 18987.3408 41945.1008 14504.7980 -41507.8573 341.1089
3000 4913.8122 14313.2438 19069.1151 42894.1017 14750.4873 -42456.8581 341.1126
Job completed on Mon 30 June 2025 at 22:11:55 CST after 9984 s (2:46:24)
Entire job completed on Mon 30 June 2025 at 22:11:55 CST after 9984 s (2:46:24)
and running 13 tasks.