mirror of https://github.com/QMCPACK/qmcpack.git
375 lines
15 KiB
Plaintext
375 lines
15 KiB
Plaintext
Date: 19/11/2020 22:37:00
|
|
===============
|
|
Quantum Package
|
|
===============
|
|
|
|
Git Commit: add converter changes from @anbenali
|
|
Git Date : Thu Nov 5 13:11:19 2020 -0600
|
|
Git SHA1 : fc71c0efcc2ca3c9160be04d511182054a7e2b88
|
|
EZFIO Dir : C4_AE_Mol.ezfio
|
|
|
|
|
|
Task server running : tcp://127.0.1.1:41279
|
|
.. >>>>> [ IO READ: is_complex ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004517 GB ] [ VIRT MEM : 0.042679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000465 s ] [ CPU TIME: 0.003725 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004517 GB ] [ VIRT MEM : 0.042679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000813 s ] [ CPU TIME: 0.004013 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004517 GB ] [ VIRT MEM : 0.042679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001046 s ] [ CPU TIME: 0.004185 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004517 GB ] [ VIRT MEM : 0.042679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001255 s ] [ CPU TIME: 0.004333 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004517 GB ] [ VIRT MEM : 0.042679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001477 s ] [ CPU TIME: 0.004494 s ] <<<<< ..
|
|
|
|
* Linear dependencies cut-off 0.1000000000000000E-05
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.494064 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.004378 s ] [ CPU TIME: 0.016224 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.005924 GB ] [ VIRT MEM : 0.494064 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.004732 s ] [ CPU TIME: 0.016994 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006172 GB ] [ VIRT MEM : 0.494400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.005608 s ] [ CPU TIME: 0.026384 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006172 GB ] [ VIRT MEM : 0.494400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.005903 s ] [ CPU TIME: 0.026974 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006172 GB ] [ VIRT MEM : 0.494400 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.006187 s ] [ CPU TIME: 0.027561 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006321 GB ] [ VIRT MEM : 0.494484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.008009 s ] [ CPU TIME: 0.043727 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006321 GB ] [ VIRT MEM : 0.494484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.009698 s ] [ CPU TIME: 0.056390 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006321 GB ] [ VIRT MEM : 0.494484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.010796 s ] [ CPU TIME: 0.064917 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006321 GB ] [ VIRT MEM : 0.494484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.011091 s ] [ CPU TIME: 0.065530 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006321 GB ] [ VIRT MEM : 0.494484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.011487 s ] [ CPU TIME: 0.069461 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.006321 GB ] [ VIRT MEM : 0.494484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.011861 s ] [ CPU TIME: 0.070797 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.006321 GB ] [ VIRT MEM : 0.494484 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.012241 s ] [ CPU TIME: 0.072796 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.000000 0.000000
|
|
C 6.000000 0.892500 0.892500 0.892500
|
|
C 6.000000 1.785000 1.785000 0.000000
|
|
C 6.000000 2.677500 2.677500 0.892500
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 1.5459 Angstrom
|
|
* mo_num 92
|
|
.. >>>>> [ IO READ: level_shift ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.494633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.030106 s ] [ CPU TIME: 0.192920 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.494633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.030357 s ] [ CPU TIME: 0.193201 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.494633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.030580 s ] [ CPU TIME: 0.193439 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.494633 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.030803 s ] [ CPU TIME: 0.193675 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.494770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.031032 s ] [ CPU TIME: 0.193925 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.494770 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.031245 s ] [ CPU TIME: 0.212880 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.495068 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.042255 s ] [ CPU TIME: 0.279505 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.495216 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.042490 s ] [ CPU TIME: 0.279634 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007935 GB ] [ VIRT MEM : 0.495216 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.056424 s ] [ CPU TIME: 0.387838 s ] <<<<< ..
|
|
|
|
AO map initialized : 12753775
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.008488 GB ] [ VIRT MEM : 0.495514 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.092750 s ] [ CPU TIME: 0.628732 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.008488 GB ] [ VIRT MEM : 0.495514 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.101040 s ] [ CPU TIME: 0.683364 s ] <<<<< ..
|
|
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 146.81644630432129 MB
|
|
Number of AO integrals : 11894759
|
|
cpu time : 198.95750899999999 s
|
|
wall time : 25.808494251999946 s ( x 7.7089932894702846 )
|
|
|
|
.. >>>>> [ RES MEM : 0.138554 GB ] [ VIRT MEM : 0.836956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.133490 s ] [ CPU TIME: 201.333712 s ] <<<<< ..
|
|
|
|
Read mo_occ
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.138554 GB ] [ VIRT MEM : 0.836956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.133678 s ] [ CPU TIME: 201.333841 s ] <<<<< ..
|
|
|
|
* mo_label no_label
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.138966 GB ] [ VIRT MEM : 0.837101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.181716 s ] [ CPU TIME: 201.597848 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.138966 GB ] [ VIRT MEM : 0.837101 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.181890 s ] [ CPU TIME: 201.598217 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 56.96059898600794
|
|
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.139332 GB ] [ VIRT MEM : 0.836826 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.394726 s ] [ CPU TIME: 203.250369 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.139332 GB ] [ VIRT MEM : 0.836956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.399320 s ] [ CPU TIME: 203.287273 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.139332 GB ] [ VIRT MEM : 0.836956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.403280 s ] [ CPU TIME: 203.318983 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.139332 GB ] [ VIRT MEM : 0.836956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.403479 s ] [ CPU TIME: 203.319217 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.139332 GB ] [ VIRT MEM : 0.836956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.403672 s ] [ CPU TIME: 203.319434 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.139332 GB ] [ VIRT MEM : 0.839191 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 26.403851 s ] [ CPU TIME: 203.319650 s ] <<<<< ..
|
|
|
|
Energy of the guess = -148.04947413237497
|
|
==== ================ ================ ================ ================
|
|
N Energy Energy diff DIIS error Level shift
|
|
==== ================ ================ ================ ================
|
|
1 -150.7692930430 -2.7198189106 0.1321012038 0.0000000000 1
|
|
2 -150.9149196789 -0.1456266359 0.0586734003 0.0000000000 2
|
|
3 -150.9385693003 -0.0236496214 0.0481436566 0.0000000000 3
|
|
4 -150.9522025101 -0.0136332098 0.0251315943 0.0000000000 4
|
|
5 -150.9561027265 -0.0039002164 0.0179692008 0.0000000000 5
|
|
6 -150.9584008203 -0.0022980938 0.0081223048 0.0000000000 6
|
|
7 -150.9590281401 -0.0006273198 0.0033249102 0.0000000000 7
|
|
8 -150.9591303429 -0.0001022029 0.0008812397 0.0000000000 8
|
|
9 -150.9591387938 -0.0000084509 0.0005975944 0.0000000000 9
|
|
10 -150.9591394973 -0.0000007035 0.0005566024 0.0000000000 10
|
|
11 -150.9591404607 -0.0000009634 0.0002856620 0.0000000000 11
|
|
12 -150.9591408877 -0.0000004270 0.0003084710 0.5000000000 0
|
|
13 -150.9591410178 -0.0000001301 0.0000993961 0.2500000000 1
|
|
14 -150.9591410855 -0.0000000677 0.0000617372 0.1250000000 0
|
|
15 -150.9591411131 -0.0000000275 0.0000364558 0.0625000000 1
|
|
16 -150.9591411182 -0.0000000051 0.0000417195 0.5000000000 0
|
|
17 -150.9591411214 -0.0000000032 0.0000232289 0.2500000000 1
|
|
18 -150.9591411240 -0.0000000026 0.0000164369 0.1250000000 0
|
|
19 -150.9591411256 -0.0000000016 0.0000102641 0.0625000000 1
|
|
20 -150.9591411265 -0.0000000008 0.0000066077 0.0312500000 0
|
|
21 -150.9591411269 -0.0000000004 0.0000042498 0.0156250000 1
|
|
22 -150.9591411271 -0.0000000002 0.0000028302 0.0078125000 0
|
|
23 -150.9591411272 -0.0000000001 0.0000024143 0.0039062500 1
|
|
24 -150.9591411273 -0.0000000001 0.0000020045 0.0019531250 0
|
|
==== ================ ================ ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.139202 GB ] [ VIRT MEM : 0.839348 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33.911913 s ] [ CPU TIME: 257.674849 s ] <<<<< ..
|
|
|
|
MOs are now **Canonical**
|
|
|
|
Eigenvalues
|
|
-----------
|
|
|
|
======== ================
|
|
1 -11.4056369554
|
|
2 -11.4056224530
|
|
3 -11.3900161935
|
|
4 -11.3894383493
|
|
5 -1.0768531559
|
|
6 -0.9452798259
|
|
7 -0.7366857156
|
|
8 -0.5711479642
|
|
9 -0.4873001545
|
|
10 -0.4672022441
|
|
11 -0.4459396832
|
|
12 -0.3453869602
|
|
13 -0.0835861722
|
|
14 0.0282616268
|
|
15 0.0304701368
|
|
16 0.0354837496
|
|
17 0.0673225439
|
|
18 0.0798324104
|
|
19 0.0920539441
|
|
20 0.0933948476
|
|
21 0.1054263989
|
|
22 0.1150397734
|
|
23 0.1411752223
|
|
24 0.1464361151
|
|
25 0.1621856711
|
|
26 0.1676446386
|
|
27 0.1728655877
|
|
28 0.1818514260
|
|
29 0.1898978997
|
|
30 0.2160393645
|
|
31 0.2476092071
|
|
32 0.2554994570
|
|
33 0.2674288322
|
|
34 0.3696755177
|
|
35 0.3823535686
|
|
36 0.4241406116
|
|
37 0.4301264658
|
|
38 0.4559980466
|
|
39 0.4816708838
|
|
40 0.5247796248
|
|
41 0.5297298514
|
|
42 0.5512314380
|
|
43 0.5536510073
|
|
44 0.5558795163
|
|
45 0.5628241223
|
|
46 0.5708882411
|
|
47 0.6177872563
|
|
48 0.6185741987
|
|
49 0.6310858875
|
|
50 0.6663678778
|
|
51 0.6729756421
|
|
52 0.6829819868
|
|
53 0.6861686049
|
|
54 0.7112122992
|
|
55 0.7304249902
|
|
56 0.7348182367
|
|
57 0.8245083029
|
|
58 0.8724100366
|
|
59 0.8851506251
|
|
60 0.9284610791
|
|
61 0.9505210346
|
|
62 0.9667042327
|
|
63 0.9681981522
|
|
64 1.0967866426
|
|
65 1.1051833413
|
|
66 1.1121514148
|
|
67 1.2585618203
|
|
68 1.2709130951
|
|
69 1.4255969220
|
|
70 1.4559868958
|
|
71 1.5105382484
|
|
72 1.5571690022
|
|
73 1.5728292882
|
|
74 1.5880280668
|
|
75 1.6518172512
|
|
76 1.6527864182
|
|
77 1.6661021459
|
|
78 1.6919511124
|
|
79 1.7483660759
|
|
80 1.7781222553
|
|
81 1.8835702582
|
|
82 1.8897475811
|
|
83 1.9066920027
|
|
84 1.9739730079
|
|
85 2.0762280396
|
|
86 2.0887947302
|
|
87 2.0949447934
|
|
88 2.1054357159
|
|
89 2.3111736680
|
|
90 2.4115729436
|
|
91 2.4643512340
|
|
92 2.6521351083
|
|
======== ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.139202 GB ] [ VIRT MEM : 0.839348 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33.916580 s ] [ CPU TIME: 257.707834 s ] <<<<< ..
|
|
|
|
* SCF energy -150.9591411272695
|
|
|
|
.. >>>>> [ RES MEM : 0.139320 GB ] [ VIRT MEM : 0.839630 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33.952010 s ] [ CPU TIME: 257.892243 s ] <<<<< ..
|
|
|
|
hf 1e,2e,total energy
|
|
-314.50646091684689
|
|
106.58672080356953
|
|
-150.95914112726942
|
|
Wall time: 0:00:35
|
|
|