./Job.out output for 741: H-OSi + OH-Si on SiO2 surface (pair job 733)
Status:
finished
[Mon Jun 30 07:44:14 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
VASP 6 CALCULATION PROTOCOL:
============================
1. Geometry optimization (atom positions)
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 2x2x1 mesh.
This corresponds to actual k-spacings of 0.322 x 0.322 x 0.268 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
Maximum iterations is 200
Number of steps is 800
==========================================
Using version 4.0 GGA-PBE / PAW potentials:
Si PAW_PBE Si 05Jan2001
O PAW_PBE O 08Apr2002
H PAW_PBE H 15Jun2001
There are 4 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -846.628316 eV for Si31O70H16 cell
Initial VASP energy: -837.598250 eV for Si31O70H16 cell
Relaxation energy: -9.030066 eV gained after 156 optimization steps.
Electronic contributions:
Empirical Formula Cell
Si31O70H16 Si31O70H16
----------------- -----------------
VASP Energy -846.628316 -846.628316 eV
= -81687.195 -81687.195 kJ/mol
Cell parameters:
Parameter Value
---------- ------------
a 9.744320
b 9.744320
c 23.427680
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 2224.499736 Ang^3
Density: 1.498 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: -1.958 GPa
= -19.582 kbar
XX YY ZZ YZ XZ XY
Stress: 1.102 1.795 2.977 -0.076 0.002 -0.459 GPa
= 11.019 17.954 29.773 -0.755 0.017 -4.586 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
----- -------- -------- -------- -------- -------- --------
Si1 0.1300 0.1268 0.3857 0.1300 0.1268 0.3857
Si2 0.3757 0.1207 0.3068 0.3757 0.1207 0.3068
Si3 0.3025 0.0875 0.6085 0.3138 0.0845 0.6089
Si4 0.1024 0.3943 0.1493 0.1024 0.3943 0.1493
Si5 0.0954 0.3787 0.4622 0.0954 0.3787 0.4622
Si6 0.3535 0.3676 0.2283 0.3535 0.3676 0.2283
Si7 0.3468 0.3433 0.5359 0.3487 0.3463 0.5366
O1 0.0735 0.0140 0.1030 0.0735 0.0140 0.1030
O2 0.0834 0.0275 0.4381 0.0834 0.0275 0.4381
O3 0.3034 0.2395 0.2681 0.3034 0.2395 0.2681
O4 0.2955 0.1856 0.5518 0.3186 0.1838 0.5524
O5 0.1563 0.2675 0.1073 0.1563 0.2675 0.1073
O6 0.1581 0.2753 0.4146 0.1581 0.2753 0.4146
O7 0.4201 0.4884 0.2675 0.4201 0.4884 0.2675
O8 0.3613 0.4347 0.5944 0.3616 0.4372 0.5950
O9 0.4671 0.3077 0.1837 0.4671 0.3077 0.1837
O10 0.4503 0.3737 0.4803 0.4503 0.3737 0.4803
O11 0.2246 0.4343 0.1941 0.2246 0.4343 0.1941
O12 0.2015 0.4076 0.5127 0.1991 0.4003 0.5142
O13 0.2692 0.0690 0.3560 0.2692 0.0690 0.3560
O14 0.1528 0.0662 0.6381 0.1598 0.0719 0.6359
O15 0.0159 0.1435 0.3358 0.0159 0.1435 0.3358
O16 0.8981 0.2280 0.6588 0.9048 0.2265 0.6566
Si8 0.1308 0.6280 0.3816 0.1308 0.6280 0.3816
Si9 0.3816 0.6210 0.3063 0.3816 0.6210 0.3063
Si10 0.3317 0.6095 0.6178 0.3262 0.5938 0.6130
Si11 0.1155 0.8928 0.1462 0.1155 0.8928 0.1462
Si12 0.0903 0.8728 0.4632 0.0903 0.8728 0.4632
Si13 0.3616 0.8685 0.2281 0.3616 0.8685 0.2281
Si14 0.3482 0.8382 0.5392 0.3474 0.8364 0.5379
O17 0.0527 0.5191 0.1094 0.0527 0.5191 0.1094
O18 0.0728 0.5259 0.4309 0.0728 0.5259 0.4309
O19 0.3102 0.7409 0.2679 0.3102 0.7409 0.2679
O20 0.3806 0.6879 0.5655 0.3824 0.6827 0.5586
O21 0.1677 0.7614 0.1063 0.1677 0.7614 0.1063
O22 0.1459 0.7771 0.4118 0.1459 0.7771 0.4118
O23 0.4236 0.9910 0.2680 0.4236 0.9910 0.2680
O24 0.3791 0.9455 0.5909 0.3798 0.9373 0.5917
O25 0.4785 0.8082 0.1853 0.4785 0.8082 0.1853
O26 0.4417 0.8690 0.4833 0.4417 0.8690 0.4833
O27 0.2354 0.9338 0.1918 0.2354 0.9338 0.1918
O28 0.1893 0.8609 0.5193 0.1887 0.8639 0.5192
O29 0.2790 0.5761 0.3581 0.2790 0.5761 0.3581
O30 0.0306 0.6411 0.3266 0.0306 0.6411 0.3266
O31 0.9125 0.5315 0.6800 0.9474 0.5433 0.6756
Si15 0.6268 0.1700 0.3864 0.6268 0.1700 0.3864
Si16 0.8715 0.0957 0.3079 0.8715 0.0957 0.3079
Si17 0.8150 0.1207 0.6168 0.8213 0.1168 0.6158
Si18 0.5987 0.3658 0.1482 0.5987 0.3658 0.1482
Si19 0.6020 0.4215 0.4606 0.6020 0.4215 0.4606
Si20 0.8489 0.3443 0.2291 0.8489 0.3443 0.2291
Si21 0.8412 0.3521 0.5359 0.8396 0.3488 0.5355
O32 0.5599 0.9866 0.1042 0.5599 0.9866 0.1042
O33 0.5774 0.0790 0.4412 0.5774 0.0790 0.4412
O34 0.8193 0.1937 0.2561 0.8193 0.1937 0.2561
O35 0.7867 0.2005 0.5563 0.7893 0.1950 0.5550
O36 0.6524 0.2356 0.1079 0.6524 0.2356 0.1079
O37 0.6607 0.3235 0.4099 0.6607 0.3235 0.4099
O38 0.8810 0.4437 0.2832 0.8810 0.4437 0.2832
O39 0.9280 0.4257 0.5857 0.9214 0.4258 0.5858
O40 0.9770 0.3281 0.1856 0.9770 0.3281 0.1856
O41 0.9483 0.3253 0.4868 0.9483 0.3253 0.4868
O42 0.7182 0.4041 0.1942 0.7182 0.4041 0.1942
O43 0.7083 0.4342 0.5142 0.7077 0.4324 0.5142
O44 0.7607 0.0963 0.3595 0.7607 0.0963 0.3595
O45 0.6675 0.1003 0.6503 0.6774 0.0896 0.6509
O46 0.5101 0.1847 0.3376 0.5101 0.1847 0.3376
O47 0.3935 0.1539 0.6611 0.4043 0.1416 0.6630
Si22 0.6342 0.6756 0.3848 0.6342 0.6756 0.3848
Si23 0.8779 0.6014 0.3047 0.8779 0.6014 0.3047
Si24 0.8165 0.6541 0.6495 0.8253 0.6526 0.6527
Si25 0.6060 0.8663 0.1473 0.6060 0.8663 0.1473
Si26 0.5920 0.9217 0.4629 0.5920 0.9217 0.4629
Si27 0.8590 0.8471 0.2261 0.8590 0.8471 0.2261
Si28 0.8440 0.8544 0.5444 0.8426 0.8515 0.5446
O48 0.5561 0.4878 0.1054 0.5561 0.4878 0.1054
O49 0.5898 0.5778 0.4377 0.5898 0.5778 0.4377
O50 0.8280 0.6945 0.2511 0.8280 0.6945 0.2511
O51 0.8453 0.7164 0.5847 0.8298 0.7146 0.5865
O52 0.6565 0.7347 0.1072 0.6565 0.7347 0.1072
O53 0.6503 0.8295 0.4106 0.6503 0.8295 0.4106
O54 0.8915 0.9434 0.2812 0.8915 0.9434 0.2812
O55 0.8874 0.9772 0.5938 0.8943 0.9734 0.5926
O56 0.9870 0.8334 0.1825 0.9870 0.8334 0.1825
O57 0.9385 0.8274 0.4857 0.9385 0.8274 0.4857
O58 0.7287 0.9083 0.1913 0.7287 0.9083 0.1913
O59 0.6955 0.9046 0.5189 0.6953 0.9043 0.5189
O60 0.7781 0.6208 0.3594 0.7781 0.6208 0.3594
O61 0.6650 0.5838 0.6452 0.6868 0.5611 0.6652
O62 0.5221 0.6802 0.3339 0.5221 0.6802 0.3339
O63 0.4370 0.6502 0.6801 0.4075 0.6132 0.6734
H1 0.1050 0.1109 0.1071 0.1050 0.1109 0.1071
H2 0.2016 0.2966 0.0724 0.2016 0.2966 0.0724
H3 0.0978 0.6109 0.1094 0.0978 0.6109 0.1094
H4 0.2119 0.7869 0.0707 0.2119 0.7869 0.0707
H5 0.5942 0.0827 0.1079 0.5942 0.0827 0.1079
H6 0.6910 0.2629 0.0714 0.6910 0.2629 0.0714
H7 0.5945 0.5824 0.1082 0.5945 0.5824 0.1082
H8 0.6965 0.7606 0.0708 0.6965 0.7606 0.0708
Si29 0.9649 0.3851 0.6515 0.9734 0.3840 0.6498
Si30 0.5435 0.2180 0.6472 0.5548 0.2100 0.6534
O64 0.5714 0.3501 0.6877 0.5773 0.3245 0.7022
Si31 0.6696 0.4900 0.6983 0.6492 0.4680 0.7222
O65 0.5379 0.2586 0.5786 0.5552 0.2750 0.5886
H9 0.6152 0.2214 0.5564 0.6227 0.2300 0.5637
H10 0.0823 0.0096 0.6200 0.0903 0.0147 0.6174
O66 0.8261 0.7750 0.6978 0.8413 0.7782 0.6988
H11 0.7652 0.8535 0.6938 0.7800 0.8564 0.6950
O67 0.1208 0.3677 0.6749 0.1301 0.3592 0.6707
H12 0.1515 0.2723 0.6774 0.1539 0.2613 0.6712
O68 0.1728 0.6400 0.6315 0.1678 0.6472 0.6197
H13 0.1346 0.6077 0.6675 0.1116 0.6135 0.6514
O69 0.8338 0.4496 0.7271 0.7881 0.4129 0.7561
H14 0.8261 0.4177 0.7697 0.8582 0.4815 0.7638
O70 0.5691 0.5934 0.7524 0.5557 0.5563 0.7676
H15 0.5998 0.5665 0.7933 0.5779 0.5365 0.8071
H16 0.3765 0.6563 0.7168 0.3874 0.6898 0.6983
Analytic Derivatives:
Atom Derivatives fractional Derivatives Cartesian (eV/Ang)
----- -------- -------- -------- -------- -------- --------
Si1 -0.0033 0.0025 0.0012 -0.0318 0.0240 0.0286
Si2 -0.0065 -0.0040 0.0018 -0.0631 -0.0389 0.0410
Si3 -0.0006 -0.0005 -0.0000 -0.0058 -0.0051 -0.0006
Si4 -0.0020 0.0007 0.0042 -0.0191 0.0066 0.0977
Si5 -0.0213 0.0274 -0.0266 -0.2074 0.2671 -0.6239
Si6 0.0012 0.0000 0.0037 0.0117 0.0000 0.0869
Si7 0.0003 -0.0003 0.0001 0.0033 -0.0033 0.0020
O1 -0.0016 -0.0013 -0.0016 -0.0153 -0.0127 -0.0364
O2 -0.0130 0.0018 -0.0040 -0.1266 0.0180 -0.0933
O3 -0.0004 0.0050 -0.0013 -0.0038 0.0486 -0.0313
O4 0.0004 0.0007 -0.0001 0.0036 0.0069 -0.0028
O5 0.0005 0.0002 -0.0019 0.0053 0.0019 -0.0453
O6 -0.0021 -0.0078 -0.0018 -0.0203 -0.0761 -0.0416
O7 0.0005 -0.0106 -0.0027 0.0049 -0.1037 -0.0629
O8 -0.0004 0.0011 0.0002 -0.0038 0.0110 0.0040
O9 0.0072 -0.0022 -0.0024 0.0700 -0.0218 -0.0568
O10 -0.0568 -0.0674 0.0606 -0.5539 -0.6566 1.4196
O11 -0.0084 0.0023 -0.0026 -0.0815 0.0229 -0.0614
O12 -0.0000 0.0001 0.0000 -0.0001 0.0008 0.0008
O13 0.0046 -0.0003 -0.0015 0.0444 -0.0027 -0.0359
O14 0.0004 0.0004 0.0001 0.0040 0.0034 0.0013
O15 -0.0034 0.0031 -0.0019 -0.0331 0.0298 -0.0452
O16 -0.0000 -0.0002 -0.0002 -0.0004 -0.0020 -0.0055
Si8 -0.0040 -0.0140 0.0046 -0.0388 -0.1367 0.1082
Si9 0.0034 0.0024 0.0046 0.0328 0.0236 0.1075
Si10 0.0000 -0.0001 -0.0005 0.0002 -0.0005 -0.0129
Si11 0.0008 0.0001 0.0044 0.0082 0.0007 0.1028
Si12 0.0228 -0.0046 -0.0028 0.2223 -0.0444 -0.0663
Si13 -0.0002 -0.0041 0.0046 -0.0023 -0.0400 0.1075
Si14 0.0012 -0.0002 0.0004 0.0119 -0.0020 0.0092
O17 0.0005 -0.0002 -0.0013 0.0048 -0.0022 -0.0296
O18 -0.0194 0.0094 -0.0126 -0.1895 0.0913 -0.2941
O19 -0.0026 0.0088 -0.0032 -0.0258 0.0861 -0.0752
O20 -0.0004 -0.0005 0.0004 -0.0041 -0.0046 0.0086
O21 0.0011 -0.0009 -0.0016 0.0108 -0.0084 -0.0372
O22 -0.0027 0.0087 0.0024 -0.0263 0.0847 0.0571
O23 0.0014 -0.0071 -0.0023 0.0139 -0.0690 -0.0531
O24 0.0002 0.0004 -0.0000 0.0015 0.0037 -0.0006
O25 0.0066 0.0008 -0.0021 0.0644 0.0076 -0.0494
O26 0.0465 0.0327 -0.0238 0.4527 0.3182 -0.5587
O27 -0.0070 0.0025 -0.0025 -0.0682 0.0241 -0.0590
O28 -0.0013 0.0001 -0.0002 -0.0128 0.0005 -0.0048
O29 0.0033 0.0009 -0.0022 0.0320 0.0089 -0.0527
O30 0.0004 0.0046 -0.0027 0.0042 0.0447 -0.0623
O31 0.0006 0.0003 0.0003 0.0060 0.0030 0.0062
Si15 0.0059 -0.0094 -0.0085 0.0572 -0.0919 -0.1982
Si16 0.0074 0.0000 0.0007 0.0725 0.0004 0.0159
Si17 0.0003 0.0002 -0.0002 0.0030 0.0018 -0.0038
Si18 0.0011 0.0011 0.0037 0.0107 0.0107 0.0871
Si19 -0.0191 0.0891 -0.0136 -0.1861 0.8680 -0.3189
Si20 0.0018 0.0003 0.0043 0.0174 0.0034 0.1004
Si21 -0.0001 -0.0001 0.0002 -0.0009 -0.0009 0.0045
O32 0.0026 -0.0012 -0.0013 0.0254 -0.0118 -0.0314
O33 0.0076 -0.0052 0.0099 0.0744 -0.0505 0.2330
O34 -0.0025 0.0076 -0.0018 -0.0246 0.0738 -0.0414
O35 0.0002 -0.0002 0.0003 0.0017 -0.0015 0.0073
O36 -0.0003 -0.0004 -0.0017 -0.0031 -0.0043 -0.0402
O37 0.0056 -0.0044 0.0080 0.0543 -0.0425 0.1864
O38 -0.0009 -0.0107 -0.0037 -0.0084 -0.1047 -0.0873
O39 0.0000 -0.0000 -0.0002 0.0001 -0.0002 -0.0055
O40 0.0101 -0.0015 -0.0035 0.0981 -0.0144 -0.0822
O41 0.1163 -0.0277 -0.0751 1.1337 -0.2702 -1.7606 maximum gradient = 2.1114
O42 -0.0075 0.0021 -0.0025 -0.0733 0.0205 -0.0594
O43 0.0004 0.0004 -0.0002 0.0037 0.0035 -0.0053
O44 -0.0099 0.0027 0.0023 -0.0965 0.0259 0.0546
O45 0.0002 -0.0001 -0.0000 0.0021 -0.0008 -0.0001
O46 0.0037 0.0023 0.0021 0.0365 0.0227 0.0493
O47 0.0009 0.0004 0.0002 0.0088 0.0042 0.0045
Si22 -0.0049 -0.0056 0.0060 -0.0482 -0.0547 0.1397
Si23 0.0008 0.0029 0.0037 0.0080 0.0279 0.0863
Si24 -0.0007 -0.0005 -0.0001 -0.0066 -0.0052 -0.0019
Si25 0.0004 0.0012 0.0042 0.0038 0.0120 0.0993
Si26 0.0357 -0.0644 0.0241 0.3476 -0.6276 0.5654
Si27 0.0001 -0.0019 0.0057 0.0009 -0.0187 0.1324
Si28 -0.0005 0.0003 -0.0004 -0.0045 0.0028 -0.0083
O48 0.0009 0.0015 -0.0023 0.0092 0.0150 -0.0539
O49 -0.0182 0.0013 -0.0130 -0.1777 0.0131 -0.3052
O50 -0.0020 0.0083 -0.0029 -0.0191 0.0806 -0.0685
O51 -0.0000 -0.0005 0.0003 -0.0001 -0.0047 0.0077
O52 0.0013 0.0000 -0.0016 0.0126 0.0000 -0.0367
O53 -0.0014 0.0106 -0.0025 -0.0141 0.1033 -0.0580
O54 0.0005 -0.0080 -0.0031 0.0045 -0.0777 -0.0731
O55 0.0006 0.0007 0.0002 0.0060 0.0068 0.0037
O56 0.0104 -0.0006 -0.0032 0.1013 -0.0055 -0.0745
O57 -0.0883 0.0163 0.0792 -0.8605 0.1586 1.8564
O58 -0.0082 0.0041 -0.0033 -0.0801 0.0395 -0.0777
O59 0.0002 -0.0001 -0.0001 0.0022 -0.0005 -0.0025
O60 0.0013 -0.0017 -0.0014 0.0123 -0.0165 -0.0336
O61 -0.0007 -0.0003 0.0006 -0.0065 -0.0024 0.0131
O62 -0.0030 0.0011 -0.0036 -0.0289 0.0106 -0.0849
O63 -0.0007 -0.0009 -0.0002 -0.0063 -0.0086 -0.0050
H1 -0.0000 -0.0005 0.0003 -0.0004 -0.0050 0.0070
H2 0.0006 -0.0013 0.0009 0.0061 -0.0125 0.0216
H3 -0.0002 -0.0010 0.0005 -0.0017 -0.0095 0.0124
H4 0.0001 -0.0011 0.0016 0.0006 -0.0104 0.0364
H5 0.0000 -0.0017 -0.0004 0.0002 -0.0165 -0.0104
H6 0.0001 -0.0008 0.0012 0.0013 -0.0077 0.0283
H7 0.0005 -0.0008 0.0004 0.0050 -0.0077 0.0101
H8 0.0007 -0.0012 0.0014 0.0072 -0.0121 0.0339
Si29 0.0004 -0.0000 0.0001 0.0035 -0.0001 0.0016
Si30 0.0003 0.0009 0.0006 0.0025 0.0089 0.0149
O64 -0.0004 0.0001 -0.0001 -0.0044 0.0007 -0.0013
Si31 -0.0006 0.0015 -0.0004 -0.0058 0.0148 -0.0102
O65 0.0000 0.0007 0.0004 0.0002 0.0072 0.0086
H9 0.0006 0.0004 -0.0000 0.0059 0.0038 -0.0002
H10 0.0005 0.0004 0.0001 0.0050 0.0042 0.0018
O66 0.0009 0.0008 0.0002 0.0088 0.0081 0.0050
H11 0.0004 0.0008 0.0000 0.0043 0.0075 0.0001
O67 -0.0000 0.0004 -0.0001 -0.0005 0.0037 -0.0029
H12 0.0001 0.0006 -0.0001 0.0013 0.0055 -0.0023
O68 0.0012 -0.0001 0.0001 0.0114 -0.0011 0.0022
H13 0.0001 0.0004 -0.0001 0.0014 0.0037 -0.0031
O69 0.0004 -0.0007 0.0004 0.0036 -0.0064 0.0093
H14 0.0005 0.0009 0.0004 0.0044 0.0090 0.0098
O70 -0.0000 0.0001 0.0002 -0.0004 0.0010 0.0040
H15 -0.0007 -0.0003 0.0001 -0.0068 -0.0025 0.0019
H16 0.0006 0.0017 0.0001 0.0057 0.0169 0.0018
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
Si1 0.618 0.980 0.516 2.115
Si2 0.619 0.978 0.513 2.110
Si3 0.630 0.984 0.501 2.115
Si4 0.627 0.982 0.504 2.113
Si5 0.623 0.995 0.529 2.148
Si6 0.619 0.975 0.509 2.103
Si7 0.608 0.931 0.473 2.013
O1 1.238 2.973 0.009 4.220
O2 1.232 2.999 0.005 4.237
O3 1.234 2.988 0.006 4.228
O4 1.236 2.977 0.005 4.219
O5 1.238 2.972 0.010 4.220
O6 1.234 3.000 0.006 4.239
O7 1.232 2.996 0.005 4.234
O8 1.238 2.994 0.006 4.238
O9 1.235 2.990 0.006 4.230
O10 1.234 2.977 0.005 4.216
O11 1.234 2.991 0.005 4.230
O12 1.237 3.006 0.006 4.249
O13 1.235 2.992 0.006 4.232
O14 1.239 2.971 0.010 4.219
O15 1.230 3.006 0.005 4.241
O16 1.237 2.959 0.006 4.201
Si8 0.620 0.983 0.518 2.121
Si9 0.619 0.978 0.513 2.111
Si10 0.632 0.991 0.504 2.127
Si11 0.627 0.983 0.505 2.115
Si12 0.620 0.984 0.518 2.122
Si13 0.619 0.974 0.508 2.102
Si14 0.628 1.002 0.529 2.159
O17 1.238 2.973 0.009 4.220
O18 1.232 2.999 0.005 4.236
O19 1.234 2.989 0.006 4.229
O20 1.240 2.989 0.007 4.236
O21 1.238 2.972 0.010 4.219
O22 1.233 3.002 0.005 4.241
O23 1.233 2.993 0.005 4.231
O24 1.241 2.986 0.007 4.233
O25 1.235 2.990 0.006 4.231
O26 1.232 3.008 0.005 4.245
O27 1.234 2.992 0.005 4.231
O28 1.234 2.997 0.005 4.236
O29 1.235 2.990 0.006 4.231
O30 1.233 3.001 0.005 4.240
O31 1.243 2.949 0.006 4.198
Si15 0.620 0.983 0.518 2.121
Si16 0.618 0.984 0.522 2.123
Si17 0.620 0.951 0.475 2.047
Si18 0.629 0.982 0.501 2.112
Si19 0.623 0.989 0.521 2.132
Si20 0.617 0.981 0.520 2.118
Si21 0.637 1.034 0.559 2.229
O32 1.239 2.972 0.009 4.220
O33 1.235 2.992 0.006 4.233
O34 1.233 2.998 0.006 4.237
O35 1.243 2.988 0.007 4.238
O36 1.238 2.973 0.010 4.221
O37 1.236 2.989 0.006 4.231
O38 1.233 3.002 0.005 4.240
O39 1.242 2.997 0.007 4.246
O40 1.230 3.005 0.005 4.240
O41 1.233 3.022 0.006 4.260
O42 1.233 2.995 0.005 4.233
O43 1.238 3.000 0.006 4.244
O44 1.231 3.006 0.005 4.242
O45 1.241 2.952 0.007 4.200
O46 1.231 3.006 0.005 4.241
O47 1.242 2.972 0.007 4.222
Si22 0.619 0.988 0.526 2.133
Si23 0.621 0.988 0.524 2.133
Si24 0.617 0.932 0.457 2.006
Si25 0.629 0.983 0.501 2.112
Si26 0.615 0.965 0.502 2.082
Si27 0.617 0.981 0.519 2.116
Si28 0.599 0.890 0.431 1.919
O48 1.238 2.974 0.009 4.221
O49 1.234 3.002 0.005 4.241
O50 1.235 2.995 0.006 4.235
O51 1.228 2.964 0.004 4.196
O52 1.238 2.972 0.010 4.220
O53 1.233 2.999 0.006 4.238
O54 1.232 3.000 0.005 4.237
O55 1.234 2.950 0.005 4.189
O56 1.229 3.008 0.004 4.242
O57 1.237 2.959 0.006 4.201
O58 1.233 2.993 0.005 4.232
O59 1.229 2.981 0.004 4.214
O60 1.231 3.009 0.005 4.245
O61 1.240 2.964 0.006 4.210
O62 1.230 3.008 0.005 4.243
O63 1.243 2.964 0.010 4.218
H1 0.138 0.006 0.000 0.145
H2 0.153 0.006 0.000 0.159
H3 0.138 0.006 0.000 0.145
H4 0.153 0.006 0.000 0.159
H5 0.138 0.006 0.000 0.145
H6 0.153 0.006 0.000 0.159
H7 0.138 0.006 0.000 0.145
H8 0.153 0.006 0.000 0.159
Si29 0.621 0.943 0.462 2.026
Si30 0.627 0.976 0.495 2.097
O64 1.230 3.000 0.005 4.235
Si31 0.623 0.957 0.474 2.055
O65 1.248 2.977 0.011 4.235
H9 0.148 0.006 0.000 0.155
H10 0.147 0.006 0.000 0.153
O66 1.243 2.955 0.011 4.209
H11 0.152 0.006 0.000 0.158
O67 1.247 2.954 0.011 4.212
H12 0.148 0.006 0.000 0.154
O68 1.245 2.957 0.010 4.212
H13 0.148 0.006 0.000 0.154
O69 1.246 2.950 0.011 4.207
H14 0.153 0.006 0.000 0.159
O70 1.246 2.950 0.011 4.207
H15 0.154 0.006 0.000 0.160
H16 0.153 0.006 0.000 0.159
Analysis of the electronic structure:
The system is an insulator with a direct gap of 5.098 eV.
The valence band (#280) maximum is located near (0.00 0.00 0.00), at -0.090 eV with respect to the Fermi level.
The conduction band (#281) minimum is located near (0.00 0.00 0.00), at 5.008 eV with respect to the Fermi level.
The center of the gap is located at 2.458685 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
Job completed on Mon 30 June 2025 at 09:55:57 CST after 7902 s (2:11:42)
Entire job completed on Mon 30 June 2025 at 09:55:57 CST after 7902 s (2:11:42)
and running 1 tasks.