phonopy/example/Si-CRYSTAL/supercell-001.o

4928 lines
347 KiB
Plaintext

Date: 2018-06-10 13:45:00
Running on: c831
Temporary directory: /tmp/anttikar/CRY_32362
Executable: /proj/anttikar/chem/crystal/c17/bin/v1_0_2/MPPcrystal
Output: /homeappl/home/anttikar/work/test/supercell-001.o
Input data supercell-001.d12
Created by Phonopy CRYSTAL interface
EXTERNAL
ENDGEOM
14 7
0 0 5 2.0 1.0
6903.7118686 0.13373962995E-02
1038.4346419 0.99966546241E-02
235.87581480 0.44910165101E-01
66.069385169 0.11463638540
20.247945761 0.10280063858
0 0 3 2.0 1.0
34.353481730 0.70837285010E-01
3.6370788192 -0.43028836252
1.4002048599 -0.41382774969
0 0 1 2.0 1.0
0.25943211957 1.0000000000
0 1 1 0.0 1.0
0.12000000000 1.0 1.0
0 2 5 6.0 1.0
179.83907373 0.61916656462E-02
41.907258846 0.43399431982E-01
12.955294367 0.15632019351
4.4383267393 0.29419996982
1.5462247904 0.23536823814
0 2 1 2.0 1.0
0.40981363585 1.0000000000
0 3 1 0.0 1.0
0.35000000000 1.0000000000
99 0
ENDBAS
DFT
PBE0
END
SHRINK
1 1
TOLINTEG
8 8 8 8 16
MAXCYCLE
60
FMIXING
80
EXCHSIZE
30000000
BIPOSIZE
30000000
TOLDEE
10
GRADCAL
MPP
END
Creating temporary directory /tmp/anttikar/CRY_32362 on node c831
EXTERNAL geometry supercell-001.ext is available as /tmp/anttikar/CRY_32362/fort.34
Preparing temporary directory /tmp/anttikar/CRY_32362 on node c832
sending incremental file list
./
INPUT
MPPcrystal
fort.34 -> /homeappl/home/anttikar/work/test/supercell-001.ext
jsub_machines
sent 65103813 bytes received 75 bytes 43402592.00 bytes/sec
total size is 65095618 speedup is 1.00
Preparing temporary directory /tmp/anttikar/CRY_32362 on node c837
sending incremental file list
./
INPUT
MPPcrystal
fort.34 -> /homeappl/home/anttikar/work/test/supercell-001.ext
jsub_machines
sent 65103813 bytes received 75 bytes 43402592.00 bytes/sec
total size is 65095618 speedup is 1.00
72 PROCESSORS WORKING
*******************************************************************************
* *
* CRYSTAL17 *
* public : 1.0.1 - Feb 1st, 2017 *
* HTTP://WWW.CRYSTAL.UNITO.IT *
* *
* MAIN AUTHORS *
* *
* R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), *
* C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), *
* K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), *
* M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) *
* M. RE'RAT(14), S. CASASSA(1,11) *
* *
* CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY *
* *
* M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), *
* J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), *
* B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) *
* G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) *
* M.T. RUGGIERO(18) *
* *
* (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) *
* (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) *
* (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) *
* (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) *
* (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) *
* (6) IMPERIAL COLLEGE - LONDON (UK) *
* (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) *
* (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) *
* (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) *
*(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) *
*(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) *
*(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) *
*(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) *
*(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) *
*(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) *
*(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) *
*(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) *
*(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) *
* *
*******************************************************************************
EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:45:05.6
Created by Phonopy CRYSTAL interface
GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34)
3D - CRYSTAL
*******************************************************************************
LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
A B C ALPHA BETA GAMMA VOLUME
15.41203 15.41203 15.41203 60.00000 60.00000 60.00000 2588.595059
INFORMATION **** CHKGRP **** SPGR WITH NO INVERSION
NUMBER OF IRREDUCIBLE ATOMS IN THE CELL: 128
CARTESIAN COORDINATES (ANGSTROM) - IRREDUCIBLE ATOMS AND SYMMETRY RELATED
AT.IRR. AT AT.N. X Y Z
1 1 14 6.811217125000E-01 6.881927803120E-01 6.881927803120E-01
2 2 14 6.811217125000E-01 3.405608562500E+00 3.405608562500E+00
3 3 14 6.811217125000E-01 6.130095412500E+00 6.130095412500E+00
4 4 14 6.811217125000E-01 8.854582262500E+00 8.854582262500E+00
5 5 14 3.405608562500E+00 6.811217125000E-01 3.405608562500E+00
6 6 14 3.405608562500E+00 3.405608562500E+00 6.130095412500E+00
7 7 14 3.405608562500E+00 6.130095412500E+00 8.854582262500E+00
8 8 14 3.405608562500E+00 8.854582262500E+00 1.157906911250E+01
9 9 14 6.130095412500E+00 6.811217125000E-01 6.130095412500E+00
10 10 14 6.130095412500E+00 3.405608562500E+00 8.854582262500E+00
11 11 14 6.130095412500E+00 6.130095412500E+00 1.157906911250E+01
12 12 14 6.130095412500E+00 8.854582262500E+00 1.430355596250E+01
13 13 14 8.854582262500E+00 6.811217125000E-01 8.854582262500E+00
14 14 14 8.854582262500E+00 3.405608562500E+00 1.157906911250E+01
15 15 14 8.854582262500E+00 6.130095412500E+00 1.430355596250E+01
16 16 14 8.854582262500E+00 8.854582262500E+00 1.702804281250E+01
17 17 14 3.405608562500E+00 3.405608562500E+00 6.811217125000E-01
18 18 14 3.405608562500E+00 6.130095412500E+00 3.405608562500E+00
19 19 14 3.405608562500E+00 8.854582262500E+00 6.130095412500E+00
20 20 14 3.405608562500E+00 1.157906911250E+01 8.854582262500E+00
21 21 14 6.130095412500E+00 3.405608562500E+00 3.405608562500E+00
22 22 14 6.130095412500E+00 6.130095412500E+00 6.130095412500E+00
23 23 14 6.130095412500E+00 8.854582262500E+00 8.854582262500E+00
24 24 14 6.130095412500E+00 1.157906911250E+01 1.157906911250E+01
25 25 14 8.854582262500E+00 3.405608562500E+00 6.130095412500E+00
26 26 14 8.854582262500E+00 6.130095412500E+00 8.854582262500E+00
27 27 14 8.854582262500E+00 8.854582262500E+00 1.157906911250E+01
28 28 14 8.854582262500E+00 1.157906911250E+01 1.430355596250E+01
29 29 14 1.157906911250E+01 3.405608562500E+00 8.854582262500E+00
30 30 14 1.157906911250E+01 6.130095412500E+00 1.157906911250E+01
31 31 14 1.157906911250E+01 8.854582262500E+00 1.430355596250E+01
32 32 14 1.157906911250E+01 1.157906911250E+01 1.702804281250E+01
33 33 14 6.130095412500E+00 6.130095412500E+00 6.811217125000E-01
34 34 14 6.130095412500E+00 8.854582262500E+00 3.405608562500E+00
35 35 14 6.130095412500E+00 1.157906911250E+01 6.130095412500E+00
36 36 14 6.130095412500E+00 1.430355596250E+01 8.854582262500E+00
37 37 14 8.854582262500E+00 6.130095412500E+00 3.405608562500E+00
38 38 14 8.854582262500E+00 8.854582262500E+00 6.130095412500E+00
39 39 14 8.854582262500E+00 1.157906911250E+01 8.854582262500E+00
40 40 14 8.854582262500E+00 1.430355596250E+01 1.157906911250E+01
41 41 14 1.157906911250E+01 6.130095412500E+00 6.130095412500E+00
42 42 14 1.157906911250E+01 8.854582262500E+00 8.854582262500E+00
43 43 14 1.157906911250E+01 1.157906911250E+01 1.157906911250E+01
44 44 14 1.157906911250E+01 1.430355596250E+01 1.430355596250E+01
45 45 14 1.430355596250E+01 6.130095412500E+00 8.854582262500E+00
46 46 14 1.430355596250E+01 8.854582262500E+00 1.157906911250E+01
47 47 14 1.430355596250E+01 1.157906911250E+01 1.430355596250E+01
48 48 14 1.430355596250E+01 1.430355596250E+01 1.702804281250E+01
49 49 14 8.854582262500E+00 8.854582262500E+00 6.811217125000E-01
50 50 14 8.854582262500E+00 1.157906911250E+01 3.405608562500E+00
51 51 14 8.854582262500E+00 1.430355596250E+01 6.130095412500E+00
52 52 14 8.854582262500E+00 1.702804281250E+01 8.854582262500E+00
53 53 14 1.157906911250E+01 8.854582262500E+00 3.405608562500E+00
54 54 14 1.157906911250E+01 1.157906911250E+01 6.130095412500E+00
55 55 14 1.157906911250E+01 1.430355596250E+01 8.854582262500E+00
56 56 14 1.157906911250E+01 1.702804281250E+01 1.157906911250E+01
57 57 14 1.430355596250E+01 8.854582262500E+00 6.130095412500E+00
58 58 14 1.430355596250E+01 1.157906911250E+01 8.854582262500E+00
59 59 14 1.430355596250E+01 1.430355596250E+01 1.157906911250E+01
60 60 14 1.430355596250E+01 1.702804281250E+01 1.430355596250E+01
61 61 14 1.702804281250E+01 8.854582262500E+00 8.854582262500E+00
62 62 14 1.702804281250E+01 1.157906911250E+01 1.157906911250E+01
63 63 14 1.702804281250E+01 1.430355596250E+01 1.430355596250E+01
64 64 14 1.702804281250E+01 1.702804281250E+01 1.702804281250E+01
65 65 14 2.111477308750E+01 2.111477308750E+01 2.111477308750E+01
66 66 14 2.111477308750E+01 1.294131253750E+01 1.294131253750E+01
67 67 14 2.111477308750E+01 1.566579938750E+01 1.566579938750E+01
68 68 14 2.111477308750E+01 1.839028623750E+01 1.839028623750E+01
69 69 14 1.294131253750E+01 2.111477308750E+01 1.294131253750E+01
70 70 14 1.294131253750E+01 1.294131253750E+01 4.767851987500E+00
71 71 14 1.294131253750E+01 1.566579938750E+01 7.492338837500E+00
72 72 14 1.294131253750E+01 1.839028623750E+01 1.021682568750E+01
73 73 14 1.566579938750E+01 2.111477308750E+01 1.566579938750E+01
74 74 14 1.566579938750E+01 1.294131253750E+01 7.492338837500E+00
75 75 14 1.566579938750E+01 1.566579938750E+01 1.021682568750E+01
76 76 14 1.566579938750E+01 1.839028623750E+01 1.294131253750E+01
77 77 14 1.839028623750E+01 2.111477308750E+01 1.839028623750E+01
78 78 14 1.839028623750E+01 1.294131253750E+01 1.021682568750E+01
79 79 14 1.839028623750E+01 1.566579938750E+01 1.294131253750E+01
80 80 14 1.839028623750E+01 1.839028623750E+01 1.566579938750E+01
81 81 14 1.294131253750E+01 1.294131253750E+01 2.111477308750E+01
82 82 14 1.294131253750E+01 4.767851987500E+00 1.294131253750E+01
83 83 14 1.294131253750E+01 7.492338837500E+00 1.566579938750E+01
84 84 14 1.294131253750E+01 1.021682568750E+01 1.839028623750E+01
85 85 14 4.767851987500E+00 1.294131253750E+01 1.294131253750E+01
86 86 14 4.767851987500E+00 4.767851987500E+00 4.767851987500E+00
87 87 14 4.767851987500E+00 7.492338837500E+00 7.492338837500E+00
88 88 14 4.767851987500E+00 1.021682568750E+01 1.021682568750E+01
89 89 14 7.492338837500E+00 1.294131253750E+01 1.566579938750E+01
90 90 14 7.492338837500E+00 4.767851987500E+00 7.492338837500E+00
91 91 14 7.492338837500E+00 7.492338837500E+00 1.021682568750E+01
92 92 14 7.492338837500E+00 1.021682568750E+01 1.294131253750E+01
93 93 14 1.021682568750E+01 1.294131253750E+01 1.839028623750E+01
94 94 14 1.021682568750E+01 4.767851987500E+00 1.021682568750E+01
95 95 14 1.021682568750E+01 7.492338837500E+00 1.294131253750E+01
96 96 14 1.021682568750E+01 1.021682568750E+01 1.566579938750E+01
97 97 14 1.566579938750E+01 1.566579938750E+01 2.111477308750E+01
98 98 14 1.566579938750E+01 7.492338837500E+00 1.294131253750E+01
99 99 14 1.566579938750E+01 1.021682568750E+01 1.566579938750E+01
100 100 14 1.566579938750E+01 1.294131253750E+01 1.839028623750E+01
101 101 14 7.492338837500E+00 1.566579938750E+01 1.294131253750E+01
102 102 14 7.492338837500E+00 7.492338837500E+00 4.767851987500E+00
103 103 14 7.492338837500E+00 1.021682568750E+01 7.492338837500E+00
104 104 14 7.492338837500E+00 1.294131253750E+01 1.021682568750E+01
105 105 14 1.021682568750E+01 1.566579938750E+01 1.566579938750E+01
106 106 14 1.021682568750E+01 7.492338837500E+00 7.492338837500E+00
107 107 14 1.021682568750E+01 1.021682568750E+01 1.021682568750E+01
108 108 14 1.021682568750E+01 1.294131253750E+01 1.294131253750E+01
109 109 14 1.294131253750E+01 1.566579938750E+01 1.839028623750E+01
110 110 14 1.294131253750E+01 7.492338837500E+00 1.021682568750E+01
111 111 14 1.294131253750E+01 1.021682568750E+01 1.294131253750E+01
112 112 14 1.294131253750E+01 1.294131253750E+01 1.566579938750E+01
113 113 14 1.839028623750E+01 1.839028623750E+01 2.111477308750E+01
114 114 14 1.839028623750E+01 1.021682568750E+01 1.294131253750E+01
115 115 14 1.839028623750E+01 1.294131253750E+01 1.566579938750E+01
116 116 14 1.839028623750E+01 1.566579938750E+01 1.839028623750E+01
117 117 14 1.021682568750E+01 1.839028623750E+01 1.294131253750E+01
118 118 14 1.021682568750E+01 1.021682568750E+01 4.767851987500E+00
119 119 14 1.021682568750E+01 1.294131253750E+01 7.492338837500E+00
120 120 14 1.021682568750E+01 1.566579938750E+01 1.021682568750E+01
121 121 14 1.294131253750E+01 1.839028623750E+01 1.566579938750E+01
122 122 14 1.294131253750E+01 1.021682568750E+01 7.492338837500E+00
123 123 14 1.294131253750E+01 1.294131253750E+01 1.021682568750E+01
124 124 14 1.294131253750E+01 1.566579938750E+01 1.294131253750E+01
125 125 14 1.566579938750E+01 1.839028623750E+01 1.839028623750E+01
126 126 14 1.566579938750E+01 1.021682568750E+01 1.021682568750E+01
127 127 14 1.566579938750E+01 1.294131253750E+01 1.294131253750E+01
128 128 14 1.566579938750E+01 1.566579938750E+01 1.566579938750E+01
NUMBER OF SYMMETRY OPERATORS : 1
*******************************************************************************
LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2588.595059 - DENSITY 2.297 g/cm^3
A B C ALPHA BETA GAMMA
15.41202502 15.41202502 15.41202502 60.000000 60.000000 60.000000
*******************************************************************************
ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128
ATOM X/A Y/B Z/C
*******************************************************************************
1 T 14 SI 3.189884400268E-02 3.125000000000E-02 3.125000000000E-02
2 T 14 SI 2.812500000000E-01 3.125000000000E-02 3.125000000000E-02
3 T 14 SI -4.687500000000E-01 3.125000000000E-02 3.125000000000E-02
4 T 14 SI -2.187500000000E-01 3.125000000000E-02 3.125000000000E-02
5 T 14 SI 3.125000000000E-02 2.812500000000E-01 3.125000000000E-02
6 T 14 SI 2.812500000000E-01 2.812500000000E-01 3.125000000000E-02
7 T 14 SI -4.687500000000E-01 2.812500000000E-01 3.125000000000E-02
8 T 14 SI -2.187500000000E-01 2.812500000000E-01 3.125000000000E-02
9 T 14 SI 3.125000000000E-02 -4.687500000000E-01 3.125000000000E-02
10 T 14 SI 2.812500000000E-01 -4.687500000000E-01 3.125000000000E-02
11 T 14 SI -4.687500000000E-01 -4.687500000000E-01 3.125000000000E-02
12 T 14 SI -2.187500000000E-01 -4.687500000000E-01 3.125000000000E-02
13 T 14 SI 3.125000000000E-02 -2.187500000000E-01 3.125000000000E-02
14 T 14 SI 2.812500000000E-01 -2.187500000000E-01 3.125000000000E-02
15 T 14 SI -4.687500000000E-01 -2.187500000000E-01 3.125000000000E-02
16 T 14 SI -2.187500000000E-01 -2.187500000000E-01 3.125000000000E-02
17 T 14 SI 3.125000000000E-02 3.125000000000E-02 2.812500000000E-01
18 T 14 SI 2.812500000000E-01 3.125000000000E-02 2.812500000000E-01
19 T 14 SI -4.687500000000E-01 3.125000000000E-02 2.812500000000E-01
20 T 14 SI -2.187500000000E-01 3.125000000000E-02 2.812500000000E-01
21 T 14 SI 3.125000000000E-02 2.812500000000E-01 2.812500000000E-01
22 T 14 SI 2.812500000000E-01 2.812500000000E-01 2.812500000000E-01
23 T 14 SI -4.687500000000E-01 2.812500000000E-01 2.812500000000E-01
24 T 14 SI -2.187500000000E-01 2.812500000000E-01 2.812500000000E-01
25 T 14 SI 3.125000000000E-02 -4.687500000000E-01 2.812500000000E-01
26 T 14 SI 2.812500000000E-01 -4.687500000000E-01 2.812500000000E-01
27 T 14 SI -4.687500000000E-01 -4.687500000000E-01 2.812500000000E-01
28 T 14 SI -2.187500000000E-01 -4.687500000000E-01 2.812500000000E-01
29 T 14 SI 3.125000000000E-02 -2.187500000000E-01 2.812500000000E-01
30 T 14 SI 2.812500000000E-01 -2.187500000000E-01 2.812500000000E-01
31 T 14 SI -4.687500000000E-01 -2.187500000000E-01 2.812500000000E-01
32 T 14 SI -2.187500000000E-01 -2.187500000000E-01 2.812500000000E-01
33 T 14 SI 3.125000000000E-02 3.125000000000E-02 -4.687500000000E-01
34 T 14 SI 2.812500000000E-01 3.125000000000E-02 -4.687500000000E-01
35 T 14 SI -4.687500000000E-01 3.125000000000E-02 -4.687500000000E-01
36 T 14 SI -2.187500000000E-01 3.125000000000E-02 -4.687500000000E-01
37 T 14 SI 3.125000000000E-02 2.812500000000E-01 -4.687500000000E-01
38 T 14 SI 2.812500000000E-01 2.812500000000E-01 -4.687500000000E-01
39 T 14 SI -4.687500000000E-01 2.812500000000E-01 -4.687500000000E-01
40 T 14 SI -2.187500000000E-01 2.812500000000E-01 -4.687500000000E-01
41 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -4.687500000000E-01
42 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -4.687500000000E-01
43 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -4.687500000000E-01
44 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -4.687500000000E-01
45 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -4.687500000000E-01
46 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -4.687500000000E-01
47 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -4.687500000000E-01
48 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -4.687500000000E-01
49 T 14 SI 3.125000000000E-02 3.125000000000E-02 -2.187500000000E-01
50 T 14 SI 2.812500000000E-01 3.125000000000E-02 -2.187500000000E-01
51 T 14 SI -4.687500000000E-01 3.125000000000E-02 -2.187500000000E-01
52 T 14 SI -2.187500000000E-01 3.125000000000E-02 -2.187500000000E-01
53 T 14 SI 3.125000000000E-02 2.812500000000E-01 -2.187500000000E-01
54 T 14 SI 2.812500000000E-01 2.812500000000E-01 -2.187500000000E-01
55 T 14 SI -4.687500000000E-01 2.812500000000E-01 -2.187500000000E-01
56 T 14 SI -2.187500000000E-01 2.812500000000E-01 -2.187500000000E-01
57 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -2.187500000000E-01
58 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -2.187500000000E-01
59 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -2.187500000000E-01
60 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -2.187500000000E-01
61 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -2.187500000000E-01
62 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -2.187500000000E-01
63 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -2.187500000000E-01
64 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -2.187500000000E-01
65 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -3.125000000000E-02
66 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -3.125000000000E-02
67 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -3.125000000000E-02
68 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -3.125000000000E-02
69 T 14 SI -3.125000000000E-02 2.187500000000E-01 -3.125000000000E-02
70 T 14 SI 2.187500000000E-01 2.187500000000E-01 -3.125000000000E-02
71 T 14 SI 4.687500000000E-01 2.187500000000E-01 -3.125000000000E-02
72 T 14 SI -2.812500000000E-01 2.187500000000E-01 -3.125000000000E-02
73 T 14 SI -3.125000000000E-02 4.687500000000E-01 -3.125000000000E-02
74 T 14 SI 2.187500000000E-01 4.687500000000E-01 -3.125000000000E-02
75 T 14 SI 4.687500000000E-01 4.687500000000E-01 -3.125000000000E-02
76 T 14 SI -2.812500000000E-01 4.687500000000E-01 -3.125000000000E-02
77 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -3.125000000000E-02
78 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -3.125000000000E-02
79 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -3.125000000000E-02
80 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -3.125000000000E-02
81 T 14 SI -3.125000000000E-02 -3.125000000000E-02 2.187500000000E-01
82 T 14 SI 2.187500000000E-01 -3.125000000000E-02 2.187500000000E-01
83 T 14 SI 4.687500000000E-01 -3.125000000000E-02 2.187500000000E-01
84 T 14 SI -2.812500000000E-01 -3.125000000000E-02 2.187500000000E-01
85 T 14 SI -3.125000000000E-02 2.187500000000E-01 2.187500000000E-01
86 T 14 SI 2.187500000000E-01 2.187500000000E-01 2.187500000000E-01
87 T 14 SI 4.687500000000E-01 2.187500000000E-01 2.187500000000E-01
88 T 14 SI -2.812500000000E-01 2.187500000000E-01 2.187500000000E-01
89 T 14 SI -3.125000000000E-02 4.687500000000E-01 2.187500000000E-01
90 T 14 SI 2.187500000000E-01 4.687500000000E-01 2.187500000000E-01
91 T 14 SI 4.687500000000E-01 4.687500000000E-01 2.187500000000E-01
92 T 14 SI -2.812500000000E-01 4.687500000000E-01 2.187500000000E-01
93 T 14 SI -3.125000000000E-02 -2.812500000000E-01 2.187500000000E-01
94 T 14 SI 2.187500000000E-01 -2.812500000000E-01 2.187500000000E-01
95 T 14 SI 4.687500000000E-01 -2.812500000000E-01 2.187500000000E-01
96 T 14 SI -2.812500000000E-01 -2.812500000000E-01 2.187500000000E-01
97 T 14 SI -3.125000000000E-02 -3.125000000000E-02 4.687500000000E-01
98 T 14 SI 2.187500000000E-01 -3.125000000000E-02 4.687500000000E-01
99 T 14 SI 4.687500000000E-01 -3.125000000000E-02 4.687500000000E-01
100 T 14 SI -2.812500000000E-01 -3.125000000000E-02 4.687500000000E-01
101 T 14 SI -3.125000000000E-02 2.187500000000E-01 4.687500000000E-01
102 T 14 SI 2.187500000000E-01 2.187500000000E-01 4.687500000000E-01
103 T 14 SI 4.687500000000E-01 2.187500000000E-01 4.687500000000E-01
104 T 14 SI -2.812500000000E-01 2.187500000000E-01 4.687500000000E-01
105 T 14 SI -3.125000000000E-02 4.687500000000E-01 4.687500000000E-01
106 T 14 SI 2.187500000000E-01 4.687500000000E-01 4.687500000000E-01
107 T 14 SI 4.687500000000E-01 4.687500000000E-01 4.687500000000E-01
108 T 14 SI -2.812500000000E-01 4.687500000000E-01 4.687500000000E-01
109 T 14 SI -3.125000000000E-02 -2.812500000000E-01 4.687500000000E-01
110 T 14 SI 2.187500000000E-01 -2.812500000000E-01 4.687500000000E-01
111 T 14 SI 4.687500000000E-01 -2.812500000000E-01 4.687500000000E-01
112 T 14 SI -2.812500000000E-01 -2.812500000000E-01 4.687500000000E-01
113 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -2.812500000000E-01
114 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -2.812500000000E-01
115 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -2.812500000000E-01
116 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -2.812500000000E-01
117 T 14 SI -3.125000000000E-02 2.187500000000E-01 -2.812500000000E-01
118 T 14 SI 2.187500000000E-01 2.187500000000E-01 -2.812500000000E-01
119 T 14 SI 4.687500000000E-01 2.187500000000E-01 -2.812500000000E-01
120 T 14 SI -2.812500000000E-01 2.187500000000E-01 -2.812500000000E-01
121 T 14 SI -3.125000000000E-02 4.687500000000E-01 -2.812500000000E-01
122 T 14 SI 2.187500000000E-01 4.687500000000E-01 -2.812500000000E-01
123 T 14 SI 4.687500000000E-01 4.687500000000E-01 -2.812500000000E-01
124 T 14 SI -2.812500000000E-01 4.687500000000E-01 -2.812500000000E-01
125 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -2.812500000000E-01
126 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -2.812500000000E-01
127 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -2.812500000000E-01
128 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -2.812500000000E-01
T = ATOM BELONGING TO THE ASYMMETRIC UNIT
*******************************************************************************
* GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM
*******************************************************************************
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 308.22480 BOHR
GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3
(NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500)
*******************************************************************************
LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2588.595059 - DENSITY 2.297 g/cm^3
A B C ALPHA BETA GAMMA
15.41202502 15.41202502 15.41202502 60.000000 60.000000 60.000000
*******************************************************************************
ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128
ATOM X/A Y/B Z/C
*******************************************************************************
1 T 14 SI 3.189884400268E-02 3.125000000000E-02 3.125000000000E-02
2 T 14 SI 2.812500000000E-01 3.125000000000E-02 3.125000000000E-02
3 T 14 SI -4.687500000000E-01 3.125000000000E-02 3.125000000000E-02
4 T 14 SI -2.187500000000E-01 3.125000000000E-02 3.125000000000E-02
5 T 14 SI 3.125000000000E-02 2.812500000000E-01 3.125000000000E-02
6 T 14 SI 2.812500000000E-01 2.812500000000E-01 3.125000000000E-02
7 T 14 SI -4.687500000000E-01 2.812500000000E-01 3.125000000000E-02
8 T 14 SI -2.187500000000E-01 2.812500000000E-01 3.125000000000E-02
9 T 14 SI 3.125000000000E-02 -4.687500000000E-01 3.125000000000E-02
10 T 14 SI 2.812500000000E-01 -4.687500000000E-01 3.125000000000E-02
11 T 14 SI -4.687500000000E-01 -4.687500000000E-01 3.125000000000E-02
12 T 14 SI -2.187500000000E-01 -4.687500000000E-01 3.125000000000E-02
13 T 14 SI 3.125000000000E-02 -2.187500000000E-01 3.125000000000E-02
14 T 14 SI 2.812500000000E-01 -2.187500000000E-01 3.125000000000E-02
15 T 14 SI -4.687500000000E-01 -2.187500000000E-01 3.125000000000E-02
16 T 14 SI -2.187500000000E-01 -2.187500000000E-01 3.125000000000E-02
17 T 14 SI 3.125000000000E-02 3.125000000000E-02 2.812500000000E-01
18 T 14 SI 2.812500000000E-01 3.125000000000E-02 2.812500000000E-01
19 T 14 SI -4.687500000000E-01 3.125000000000E-02 2.812500000000E-01
20 T 14 SI -2.187500000000E-01 3.125000000000E-02 2.812500000000E-01
21 T 14 SI 3.125000000000E-02 2.812500000000E-01 2.812500000000E-01
22 T 14 SI 2.812500000000E-01 2.812500000000E-01 2.812500000000E-01
23 T 14 SI -4.687500000000E-01 2.812500000000E-01 2.812500000000E-01
24 T 14 SI -2.187500000000E-01 2.812500000000E-01 2.812500000000E-01
25 T 14 SI 3.125000000000E-02 -4.687500000000E-01 2.812500000000E-01
26 T 14 SI 2.812500000000E-01 -4.687500000000E-01 2.812500000000E-01
27 T 14 SI -4.687500000000E-01 -4.687500000000E-01 2.812500000000E-01
28 T 14 SI -2.187500000000E-01 -4.687500000000E-01 2.812500000000E-01
29 T 14 SI 3.125000000000E-02 -2.187500000000E-01 2.812500000000E-01
30 T 14 SI 2.812500000000E-01 -2.187500000000E-01 2.812500000000E-01
31 T 14 SI -4.687500000000E-01 -2.187500000000E-01 2.812500000000E-01
32 T 14 SI -2.187500000000E-01 -2.187500000000E-01 2.812500000000E-01
33 T 14 SI 3.125000000000E-02 3.125000000000E-02 -4.687500000000E-01
34 T 14 SI 2.812500000000E-01 3.125000000000E-02 -4.687500000000E-01
35 T 14 SI -4.687500000000E-01 3.125000000000E-02 -4.687500000000E-01
36 T 14 SI -2.187500000000E-01 3.125000000000E-02 -4.687500000000E-01
37 T 14 SI 3.125000000000E-02 2.812500000000E-01 -4.687500000000E-01
38 T 14 SI 2.812500000000E-01 2.812500000000E-01 -4.687500000000E-01
39 T 14 SI -4.687500000000E-01 2.812500000000E-01 -4.687500000000E-01
40 T 14 SI -2.187500000000E-01 2.812500000000E-01 -4.687500000000E-01
41 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -4.687500000000E-01
42 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -4.687500000000E-01
43 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -4.687500000000E-01
44 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -4.687500000000E-01
45 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -4.687500000000E-01
46 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -4.687500000000E-01
47 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -4.687500000000E-01
48 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -4.687500000000E-01
49 T 14 SI 3.125000000000E-02 3.125000000000E-02 -2.187500000000E-01
50 T 14 SI 2.812500000000E-01 3.125000000000E-02 -2.187500000000E-01
51 T 14 SI -4.687500000000E-01 3.125000000000E-02 -2.187500000000E-01
52 T 14 SI -2.187500000000E-01 3.125000000000E-02 -2.187500000000E-01
53 T 14 SI 3.125000000000E-02 2.812500000000E-01 -2.187500000000E-01
54 T 14 SI 2.812500000000E-01 2.812500000000E-01 -2.187500000000E-01
55 T 14 SI -4.687500000000E-01 2.812500000000E-01 -2.187500000000E-01
56 T 14 SI -2.187500000000E-01 2.812500000000E-01 -2.187500000000E-01
57 T 14 SI 3.125000000000E-02 -4.687500000000E-01 -2.187500000000E-01
58 T 14 SI 2.812500000000E-01 -4.687500000000E-01 -2.187500000000E-01
59 T 14 SI -4.687500000000E-01 -4.687500000000E-01 -2.187500000000E-01
60 T 14 SI -2.187500000000E-01 -4.687500000000E-01 -2.187500000000E-01
61 T 14 SI 3.125000000000E-02 -2.187500000000E-01 -2.187500000000E-01
62 T 14 SI 2.812500000000E-01 -2.187500000000E-01 -2.187500000000E-01
63 T 14 SI -4.687500000000E-01 -2.187500000000E-01 -2.187500000000E-01
64 T 14 SI -2.187500000000E-01 -2.187500000000E-01 -2.187500000000E-01
65 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -3.125000000000E-02
66 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -3.125000000000E-02
67 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -3.125000000000E-02
68 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -3.125000000000E-02
69 T 14 SI -3.125000000000E-02 2.187500000000E-01 -3.125000000000E-02
70 T 14 SI 2.187500000000E-01 2.187500000000E-01 -3.125000000000E-02
71 T 14 SI 4.687500000000E-01 2.187500000000E-01 -3.125000000000E-02
72 T 14 SI -2.812500000000E-01 2.187500000000E-01 -3.125000000000E-02
73 T 14 SI -3.125000000000E-02 4.687500000000E-01 -3.125000000000E-02
74 T 14 SI 2.187500000000E-01 4.687500000000E-01 -3.125000000000E-02
75 T 14 SI 4.687500000000E-01 4.687500000000E-01 -3.125000000000E-02
76 T 14 SI -2.812500000000E-01 4.687500000000E-01 -3.125000000000E-02
77 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -3.125000000000E-02
78 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -3.125000000000E-02
79 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -3.125000000000E-02
80 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -3.125000000000E-02
81 T 14 SI -3.125000000000E-02 -3.125000000000E-02 2.187500000000E-01
82 T 14 SI 2.187500000000E-01 -3.125000000000E-02 2.187500000000E-01
83 T 14 SI 4.687500000000E-01 -3.125000000000E-02 2.187500000000E-01
84 T 14 SI -2.812500000000E-01 -3.125000000000E-02 2.187500000000E-01
85 T 14 SI -3.125000000000E-02 2.187500000000E-01 2.187500000000E-01
86 T 14 SI 2.187500000000E-01 2.187500000000E-01 2.187500000000E-01
87 T 14 SI 4.687500000000E-01 2.187500000000E-01 2.187500000000E-01
88 T 14 SI -2.812500000000E-01 2.187500000000E-01 2.187500000000E-01
89 T 14 SI -3.125000000000E-02 4.687500000000E-01 2.187500000000E-01
90 T 14 SI 2.187500000000E-01 4.687500000000E-01 2.187500000000E-01
91 T 14 SI 4.687500000000E-01 4.687500000000E-01 2.187500000000E-01
92 T 14 SI -2.812500000000E-01 4.687500000000E-01 2.187500000000E-01
93 T 14 SI -3.125000000000E-02 -2.812500000000E-01 2.187500000000E-01
94 T 14 SI 2.187500000000E-01 -2.812500000000E-01 2.187500000000E-01
95 T 14 SI 4.687500000000E-01 -2.812500000000E-01 2.187500000000E-01
96 T 14 SI -2.812500000000E-01 -2.812500000000E-01 2.187500000000E-01
97 T 14 SI -3.125000000000E-02 -3.125000000000E-02 4.687500000000E-01
98 T 14 SI 2.187500000000E-01 -3.125000000000E-02 4.687500000000E-01
99 T 14 SI 4.687500000000E-01 -3.125000000000E-02 4.687500000000E-01
100 T 14 SI -2.812500000000E-01 -3.125000000000E-02 4.687500000000E-01
101 T 14 SI -3.125000000000E-02 2.187500000000E-01 4.687500000000E-01
102 T 14 SI 2.187500000000E-01 2.187500000000E-01 4.687500000000E-01
103 T 14 SI 4.687500000000E-01 2.187500000000E-01 4.687500000000E-01
104 T 14 SI -2.812500000000E-01 2.187500000000E-01 4.687500000000E-01
105 T 14 SI -3.125000000000E-02 4.687500000000E-01 4.687500000000E-01
106 T 14 SI 2.187500000000E-01 4.687500000000E-01 4.687500000000E-01
107 T 14 SI 4.687500000000E-01 4.687500000000E-01 4.687500000000E-01
108 T 14 SI -2.812500000000E-01 4.687500000000E-01 4.687500000000E-01
109 T 14 SI -3.125000000000E-02 -2.812500000000E-01 4.687500000000E-01
110 T 14 SI 2.187500000000E-01 -2.812500000000E-01 4.687500000000E-01
111 T 14 SI 4.687500000000E-01 -2.812500000000E-01 4.687500000000E-01
112 T 14 SI -2.812500000000E-01 -2.812500000000E-01 4.687500000000E-01
113 T 14 SI -3.125000000000E-02 -3.125000000000E-02 -2.812500000000E-01
114 T 14 SI 2.187500000000E-01 -3.125000000000E-02 -2.812500000000E-01
115 T 14 SI 4.687500000000E-01 -3.125000000000E-02 -2.812500000000E-01
116 T 14 SI -2.812500000000E-01 -3.125000000000E-02 -2.812500000000E-01
117 T 14 SI -3.125000000000E-02 2.187500000000E-01 -2.812500000000E-01
118 T 14 SI 2.187500000000E-01 2.187500000000E-01 -2.812500000000E-01
119 T 14 SI 4.687500000000E-01 2.187500000000E-01 -2.812500000000E-01
120 T 14 SI -2.812500000000E-01 2.187500000000E-01 -2.812500000000E-01
121 T 14 SI -3.125000000000E-02 4.687500000000E-01 -2.812500000000E-01
122 T 14 SI 2.187500000000E-01 4.687500000000E-01 -2.812500000000E-01
123 T 14 SI 4.687500000000E-01 4.687500000000E-01 -2.812500000000E-01
124 T 14 SI -2.812500000000E-01 4.687500000000E-01 -2.812500000000E-01
125 T 14 SI -3.125000000000E-02 -2.812500000000E-01 -2.812500000000E-01
126 T 14 SI 2.187500000000E-01 -2.812500000000E-01 -2.812500000000E-01
127 T 14 SI 4.687500000000E-01 -2.812500000000E-01 -2.812500000000E-01
128 T 14 SI -2.812500000000E-01 -2.812500000000E-01 -2.812500000000E-01
T = ATOM BELONGING TO THE ASYMMETRIC UNIT
**** 1 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS
**** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME
V INV ROTATION MATRICES TRANSLATORS
1 1 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
X Y Z
0.000000000000E+00 0.108979474000E+02 0.108979474000E+02
0.108979474000E+02 0.000000000000E+00 0.108979474000E+02
0.108979474000E+02 0.108979474000E+02 0.000000000000E+00
CARTESIAN COORDINATES - PRIMITIVE CELL
*******************************************************************************
* ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM)
*******************************************************************************
1 14 SI 6.811217125000E-01 6.881927803120E-01 6.881927803120E-01
2 14 SI 6.811217125000E-01 3.405608562500E+00 3.405608562500E+00
3 14 SI 6.811217125000E-01 6.130095412500E+00 6.130095412500E+00
4 14 SI 6.811217125000E-01 8.854582262500E+00 8.854582262500E+00
5 14 SI 3.405608562500E+00 6.811217125000E-01 3.405608562500E+00
6 14 SI 3.405608562500E+00 3.405608562500E+00 6.130095412500E+00
7 14 SI 3.405608562500E+00 6.130095412500E+00 8.854582262500E+00
8 14 SI 3.405608562500E+00 8.854582262500E+00 1.157906911250E+01
9 14 SI 6.130095412500E+00 6.811217125000E-01 6.130095412500E+00
10 14 SI 6.130095412500E+00 3.405608562500E+00 8.854582262500E+00
11 14 SI 6.130095412500E+00 6.130095412500E+00 1.157906911250E+01
12 14 SI 6.130095412500E+00 8.854582262500E+00 1.430355596250E+01
13 14 SI 8.854582262500E+00 6.811217125000E-01 8.854582262500E+00
14 14 SI 8.854582262500E+00 3.405608562500E+00 1.157906911250E+01
15 14 SI 8.854582262500E+00 6.130095412500E+00 1.430355596250E+01
16 14 SI 8.854582262500E+00 8.854582262500E+00 1.702804281250E+01
17 14 SI 3.405608562500E+00 3.405608562500E+00 6.811217125000E-01
18 14 SI 3.405608562500E+00 6.130095412500E+00 3.405608562500E+00
19 14 SI 3.405608562500E+00 8.854582262500E+00 6.130095412500E+00
20 14 SI 3.405608562500E+00 1.157906911250E+01 8.854582262500E+00
21 14 SI 6.130095412500E+00 3.405608562500E+00 3.405608562500E+00
22 14 SI 6.130095412500E+00 6.130095412500E+00 6.130095412500E+00
23 14 SI 6.130095412500E+00 8.854582262500E+00 8.854582262500E+00
24 14 SI 6.130095412500E+00 1.157906911250E+01 1.157906911250E+01
25 14 SI 8.854582262500E+00 3.405608562500E+00 6.130095412500E+00
26 14 SI 8.854582262500E+00 6.130095412500E+00 8.854582262500E+00
27 14 SI 8.854582262500E+00 8.854582262500E+00 1.157906911250E+01
28 14 SI 8.854582262500E+00 1.157906911250E+01 1.430355596250E+01
29 14 SI 1.157906911250E+01 3.405608562500E+00 8.854582262500E+00
30 14 SI 1.157906911250E+01 6.130095412500E+00 1.157906911250E+01
31 14 SI 1.157906911250E+01 8.854582262500E+00 1.430355596250E+01
32 14 SI 1.157906911250E+01 1.157906911250E+01 1.702804281250E+01
33 14 SI 6.130095412500E+00 6.130095412500E+00 6.811217125000E-01
34 14 SI 6.130095412500E+00 8.854582262500E+00 3.405608562500E+00
35 14 SI 6.130095412500E+00 1.157906911250E+01 6.130095412500E+00
36 14 SI 6.130095412500E+00 1.430355596250E+01 8.854582262500E+00
37 14 SI 8.854582262500E+00 6.130095412500E+00 3.405608562500E+00
38 14 SI 8.854582262500E+00 8.854582262500E+00 6.130095412500E+00
39 14 SI 8.854582262500E+00 1.157906911250E+01 8.854582262500E+00
40 14 SI 8.854582262500E+00 1.430355596250E+01 1.157906911250E+01
41 14 SI 1.157906911250E+01 6.130095412500E+00 6.130095412500E+00
42 14 SI 1.157906911250E+01 8.854582262500E+00 8.854582262500E+00
43 14 SI 1.157906911250E+01 1.157906911250E+01 1.157906911250E+01
44 14 SI 1.157906911250E+01 1.430355596250E+01 1.430355596250E+01
45 14 SI 1.430355596250E+01 6.130095412500E+00 8.854582262500E+00
46 14 SI 1.430355596250E+01 8.854582262500E+00 1.157906911250E+01
47 14 SI 1.430355596250E+01 1.157906911250E+01 1.430355596250E+01
48 14 SI 1.430355596250E+01 1.430355596250E+01 1.702804281250E+01
49 14 SI 8.854582262500E+00 8.854582262500E+00 6.811217125000E-01
50 14 SI 8.854582262500E+00 1.157906911250E+01 3.405608562500E+00
51 14 SI 8.854582262500E+00 1.430355596250E+01 6.130095412500E+00
52 14 SI 8.854582262500E+00 1.702804281250E+01 8.854582262500E+00
53 14 SI 1.157906911250E+01 8.854582262500E+00 3.405608562500E+00
54 14 SI 1.157906911250E+01 1.157906911250E+01 6.130095412500E+00
55 14 SI 1.157906911250E+01 1.430355596250E+01 8.854582262500E+00
56 14 SI 1.157906911250E+01 1.702804281250E+01 1.157906911250E+01
57 14 SI 1.430355596250E+01 8.854582262500E+00 6.130095412500E+00
58 14 SI 1.430355596250E+01 1.157906911250E+01 8.854582262500E+00
59 14 SI 1.430355596250E+01 1.430355596250E+01 1.157906911250E+01
60 14 SI 1.430355596250E+01 1.702804281250E+01 1.430355596250E+01
61 14 SI 1.702804281250E+01 8.854582262500E+00 8.854582262500E+00
62 14 SI 1.702804281250E+01 1.157906911250E+01 1.157906911250E+01
63 14 SI 1.702804281250E+01 1.430355596250E+01 1.430355596250E+01
64 14 SI 1.702804281250E+01 1.702804281250E+01 1.702804281250E+01
65 14 SI 2.111477308750E+01 2.111477308750E+01 2.111477308750E+01
66 14 SI 2.111477308750E+01 1.294131253750E+01 1.294131253750E+01
67 14 SI 2.111477308750E+01 1.566579938750E+01 1.566579938750E+01
68 14 SI 2.111477308750E+01 1.839028623750E+01 1.839028623750E+01
69 14 SI 1.294131253750E+01 2.111477308750E+01 1.294131253750E+01
70 14 SI 1.294131253750E+01 1.294131253750E+01 4.767851987500E+00
71 14 SI 1.294131253750E+01 1.566579938750E+01 7.492338837500E+00
72 14 SI 1.294131253750E+01 1.839028623750E+01 1.021682568750E+01
73 14 SI 1.566579938750E+01 2.111477308750E+01 1.566579938750E+01
74 14 SI 1.566579938750E+01 1.294131253750E+01 7.492338837500E+00
75 14 SI 1.566579938750E+01 1.566579938750E+01 1.021682568750E+01
76 14 SI 1.566579938750E+01 1.839028623750E+01 1.294131253750E+01
77 14 SI 1.839028623750E+01 2.111477308750E+01 1.839028623750E+01
78 14 SI 1.839028623750E+01 1.294131253750E+01 1.021682568750E+01
79 14 SI 1.839028623750E+01 1.566579938750E+01 1.294131253750E+01
80 14 SI 1.839028623750E+01 1.839028623750E+01 1.566579938750E+01
81 14 SI 1.294131253750E+01 1.294131253750E+01 2.111477308750E+01
82 14 SI 1.294131253750E+01 4.767851987500E+00 1.294131253750E+01
83 14 SI 1.294131253750E+01 7.492338837500E+00 1.566579938750E+01
84 14 SI 1.294131253750E+01 1.021682568750E+01 1.839028623750E+01
85 14 SI 4.767851987500E+00 1.294131253750E+01 1.294131253750E+01
86 14 SI 4.767851987500E+00 4.767851987500E+00 4.767851987500E+00
87 14 SI 4.767851987500E+00 7.492338837500E+00 7.492338837500E+00
88 14 SI 4.767851987500E+00 1.021682568750E+01 1.021682568750E+01
89 14 SI 7.492338837500E+00 1.294131253750E+01 1.566579938750E+01
90 14 SI 7.492338837500E+00 4.767851987500E+00 7.492338837500E+00
91 14 SI 7.492338837500E+00 7.492338837500E+00 1.021682568750E+01
92 14 SI 7.492338837500E+00 1.021682568750E+01 1.294131253750E+01
93 14 SI 1.021682568750E+01 1.294131253750E+01 1.839028623750E+01
94 14 SI 1.021682568750E+01 4.767851987500E+00 1.021682568750E+01
95 14 SI 1.021682568750E+01 7.492338837500E+00 1.294131253750E+01
96 14 SI 1.021682568750E+01 1.021682568750E+01 1.566579938750E+01
97 14 SI 1.566579938750E+01 1.566579938750E+01 2.111477308750E+01
98 14 SI 1.566579938750E+01 7.492338837500E+00 1.294131253750E+01
99 14 SI 1.566579938750E+01 1.021682568750E+01 1.566579938750E+01
100 14 SI 1.566579938750E+01 1.294131253750E+01 1.839028623750E+01
101 14 SI 7.492338837500E+00 1.566579938750E+01 1.294131253750E+01
102 14 SI 7.492338837500E+00 7.492338837500E+00 4.767851987500E+00
103 14 SI 7.492338837500E+00 1.021682568750E+01 7.492338837500E+00
104 14 SI 7.492338837500E+00 1.294131253750E+01 1.021682568750E+01
105 14 SI 1.021682568750E+01 1.566579938750E+01 1.566579938750E+01
106 14 SI 1.021682568750E+01 7.492338837500E+00 7.492338837500E+00
107 14 SI 1.021682568750E+01 1.021682568750E+01 1.021682568750E+01
108 14 SI 1.021682568750E+01 1.294131253750E+01 1.294131253750E+01
109 14 SI 1.294131253750E+01 1.566579938750E+01 1.839028623750E+01
110 14 SI 1.294131253750E+01 7.492338837500E+00 1.021682568750E+01
111 14 SI 1.294131253750E+01 1.021682568750E+01 1.294131253750E+01
112 14 SI 1.294131253750E+01 1.294131253750E+01 1.566579938750E+01
113 14 SI 1.839028623750E+01 1.839028623750E+01 2.111477308750E+01
114 14 SI 1.839028623750E+01 1.021682568750E+01 1.294131253750E+01
115 14 SI 1.839028623750E+01 1.294131253750E+01 1.566579938750E+01
116 14 SI 1.839028623750E+01 1.566579938750E+01 1.839028623750E+01
117 14 SI 1.021682568750E+01 1.839028623750E+01 1.294131253750E+01
118 14 SI 1.021682568750E+01 1.021682568750E+01 4.767851987500E+00
119 14 SI 1.021682568750E+01 1.294131253750E+01 7.492338837500E+00
120 14 SI 1.021682568750E+01 1.566579938750E+01 1.021682568750E+01
121 14 SI 1.294131253750E+01 1.839028623750E+01 1.566579938750E+01
122 14 SI 1.294131253750E+01 1.021682568750E+01 7.492338837500E+00
123 14 SI 1.294131253750E+01 1.294131253750E+01 1.021682568750E+01
124 14 SI 1.294131253750E+01 1.566579938750E+01 1.294131253750E+01
125 14 SI 1.566579938750E+01 1.839028623750E+01 1.839028623750E+01
126 14 SI 1.566579938750E+01 1.021682568750E+01 1.021682568750E+01
127 14 SI 1.566579938750E+01 1.294131253750E+01 1.294131253750E+01
128 14 SI 1.566579938750E+01 1.566579938750E+01 1.566579938750E+01
*******************************************************************************
LOCAL ATOMIC FUNCTIONS BASIS SET
*******************************************************************************
ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF
*******************************************************************************
1 SI 1.287 1.300 1.300
1 S
6.904E+03 1.337E-03 0.000E+00 0.000E+00
1.038E+03 9.997E-03 0.000E+00 0.000E+00
2.359E+02 4.491E-02 0.000E+00 0.000E+00
6.607E+01 1.146E-01 0.000E+00 0.000E+00
2.025E+01 1.028E-01 0.000E+00 0.000E+00
2 S
3.435E+01 7.084E-02 0.000E+00 0.000E+00
3.637E+00-4.303E-01 0.000E+00 0.000E+00
1.400E+00-4.138E-01 0.000E+00 0.000E+00
3 S
2.594E-01 1.000E+00 0.000E+00 0.000E+00
4- 7 SP
1.200E-01 1.000E+00 1.000E+00 0.000E+00
8- 10 P
1.798E+02 0.000E+00 6.192E-03 0.000E+00
4.191E+01 0.000E+00 4.340E-02 0.000E+00
1.296E+01 0.000E+00 1.563E-01 0.000E+00
4.438E+00 0.000E+00 2.942E-01 0.000E+00
1.546E+00 0.000E+00 2.354E-01 0.000E+00
11- 13 P
4.098E-01 0.000E+00 1.000E+00 0.000E+00
14- 18 D
3.500E-01 0.000E+00 0.000E+00 1.000E+00
2 SI 1.287 6.436 6.436
3 SI 1.287 11.584 11.584
4 SI 1.287 16.733 16.733
5 SI 6.436 1.287 6.436
6 SI 6.436 6.436 11.584
7 SI 6.436 11.584 16.733
8 SI 6.436 16.733 21.881
9 SI 11.584 1.287 11.584
10 SI 11.584 6.436 16.733
11 SI 11.584 11.584 21.881
12 SI 11.584 16.733 27.030
13 SI 16.733 1.287 16.733
14 SI 16.733 6.436 21.881
15 SI 16.733 11.584 27.030
16 SI 16.733 16.733 32.178
17 SI 6.436 6.436 1.287
18 SI 6.436 11.584 6.436
19 SI 6.436 16.733 11.584
20 SI 6.436 21.881 16.733
21 SI 11.584 6.436 6.436
22 SI 11.584 11.584 11.584
23 SI 11.584 16.733 16.733
24 SI 11.584 21.881 21.881
25 SI 16.733 6.436 11.584
26 SI 16.733 11.584 16.733
27 SI 16.733 16.733 21.881
28 SI 16.733 21.881 27.030
29 SI 21.881 6.436 16.733
30 SI 21.881 11.584 21.881
31 SI 21.881 16.733 27.030
32 SI 21.881 21.881 32.178
33 SI 11.584 11.584 1.287
34 SI 11.584 16.733 6.436
35 SI 11.584 21.881 11.584
36 SI 11.584 27.030 16.733
37 SI 16.733 11.584 6.436
38 SI 16.733 16.733 11.584
39 SI 16.733 21.881 16.733
40 SI 16.733 27.030 21.881
41 SI 21.881 11.584 11.584
42 SI 21.881 16.733 16.733
43 SI 21.881 21.881 21.881
44 SI 21.881 27.030 27.030
45 SI 27.030 11.584 16.733
46 SI 27.030 16.733 21.881
47 SI 27.030 21.881 27.030
48 SI 27.030 27.030 32.178
49 SI 16.733 16.733 1.287
50 SI 16.733 21.881 6.436
51 SI 16.733 27.030 11.584
52 SI 16.733 32.178 16.733
53 SI 21.881 16.733 6.436
54 SI 21.881 21.881 11.584
55 SI 21.881 27.030 16.733
56 SI 21.881 32.178 21.881
57 SI 27.030 16.733 11.584
58 SI 27.030 21.881 16.733
59 SI 27.030 27.030 21.881
60 SI 27.030 32.178 27.030
61 SI 32.178 16.733 16.733
62 SI 32.178 21.881 21.881
63 SI 32.178 27.030 27.030
64 SI 32.178 32.178 32.178
65 SI 39.901 39.901 39.901
66 SI 39.901 24.456 24.456
67 SI 39.901 29.604 29.604
68 SI 39.901 34.753 34.753
69 SI 24.456 39.901 24.456
70 SI 24.456 24.456 9.010
71 SI 24.456 29.604 14.158
72 SI 24.456 34.753 19.307
73 SI 29.604 39.901 29.604
74 SI 29.604 24.456 14.158
75 SI 29.604 29.604 19.307
76 SI 29.604 34.753 24.456
77 SI 34.753 39.901 34.753
78 SI 34.753 24.456 19.307
79 SI 34.753 29.604 24.456
80 SI 34.753 34.753 29.604
81 SI 24.456 24.456 39.901
82 SI 24.456 9.010 24.456
83 SI 24.456 14.158 29.604
84 SI 24.456 19.307 34.753
85 SI 9.010 24.456 24.456
86 SI 9.010 9.010 9.010
87 SI 9.010 14.158 14.158
88 SI 9.010 19.307 19.307
89 SI 14.158 24.456 29.604
90 SI 14.158 9.010 14.158
91 SI 14.158 14.158 19.307
92 SI 14.158 19.307 24.456
93 SI 19.307 24.456 34.753
94 SI 19.307 9.010 19.307
95 SI 19.307 14.158 24.456
96 SI 19.307 19.307 29.604
97 SI 29.604 29.604 39.901
98 SI 29.604 14.158 24.456
99 SI 29.604 19.307 29.604
100 SI 29.604 24.456 34.753
101 SI 14.158 29.604 24.456
102 SI 14.158 14.158 9.010
103 SI 14.158 19.307 14.158
104 SI 14.158 24.456 19.307
105 SI 19.307 29.604 29.604
106 SI 19.307 14.158 14.158
107 SI 19.307 19.307 19.307
108 SI 19.307 24.456 24.456
109 SI 24.456 29.604 34.753
110 SI 24.456 14.158 19.307
111 SI 24.456 19.307 24.456
112 SI 24.456 24.456 29.604
113 SI 34.753 34.753 39.901
114 SI 34.753 19.307 24.456
115 SI 34.753 24.456 29.604
116 SI 34.753 29.604 34.753
117 SI 19.307 34.753 24.456
118 SI 19.307 19.307 9.010
119 SI 19.307 24.456 14.158
120 SI 19.307 29.604 19.307
121 SI 24.456 34.753 29.604
122 SI 24.456 19.307 14.158
123 SI 24.456 24.456 19.307
124 SI 24.456 29.604 24.456
125 SI 29.604 34.753 34.753
126 SI 29.604 19.307 19.307
127 SI 29.604 24.456 24.456
128 SI 29.604 29.604 29.604
INFORMATION **** SET_MPP **** MPP CRYSTAL CALCULATION
INFORMATION **** SET_MPP **** MPP DISABLES SYMADAPT
INFORMATION **** SET_MPP **** LOW MEMORY OPTION ACTIVE
INFORMATION **** SET_MPP **** USING A DISTRIBUTED DFT GRID
INFORMATION **** SET_MPP **** USING DIVIDE AND CONQUER DIAGONALIZATION
INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb
INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb
*******************************************************************************
NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID
NEW DEFAULT: DIIS ACCELERATOR ACTIVE
USE KEYWORD NODIIS TO TURN IT OFF
*******************************************************************************
INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED
INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60
INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000
INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000
INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 10
INFORMATION **** GRADCAL **** ANALYTICAL GRADIENT AFTER SCF COMPLETED
INFORMATION **** READM2 **** MPP option selected
INFORMATION **** READM2 **** MPP option defaults to DIRECT and MONDIR
INFORMATION **** READM2 **** MPP option disables symmetry adaption of the Bloch functions
INFORMATION **** READM2 **** USING A DISTRIBUTED DFT GRID
INFORMATION **** READM2 **** USING DIVIDE AND CONQUER DIAGONALIZATION
*******************************************************************************
N. OF ATOMS PER CELL 128 COULOMB OVERLAP TOL (T1) 10** -8
NUMBER OF SHELLS 896 COULOMB PENETRATION TOL (T2) 10** -8
NUMBER OF AO 2304 EXCHANGE OVERLAP TOL (T3) 10** -8
N. OF ELECTRONS PER CELL 1792 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8
CORE ELECTRONS PER CELL 1280 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16
N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4
*******************************************************************************
TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
KOHN-SHAM HAMILTONIAN
(EXCHANGE)[CORRELATION] FUNCTIONAL:(PERDEW-BURKE-ERNZERHOF)[PERDEW-BURKE-ERNZERHOF]
HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000
CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1
*******************************************************************************
MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-20
WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**-10
SHRINK. FACT.(MONKH.) 1 1 1 NUMBER OF K POINTS IN THE IBZ 1
SHRINKING FACTOR(GILAT NET) 1 NUMBER OF K POINTS(GILAT NET) 1
*******************************************************************************
*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1)
1-R( 0 0 0)
DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.)
X Y Z X Y Z
0.0000000 20.5941360 20.5941360 -0.1525479 0.1525479 0.1525479
20.5941360 0.0000000 20.5941360 0.1525479 -0.1525479 0.1525479
20.5941360 20.5941360 0.0000000 0.1525479 0.1525479 -0.1525479
DISK SPACE FOR EIGENVECTORS (FTN 10) 5308416 REALS
SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS DISABLED
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.98 TCPU 0.28
MATRIX SIZE: P(G) 5824768, F(G) 946432, P(G) IRR 2916352, F(G) IRR 949248
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 83
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1.51 TCPU 0.81
NEIGHBORS OF THE NON-EQUIVALENT ATOMS
N = NUMBER OF NEIGHBORS AT DISTANCE R
ATOM N R/ANG R/AU NEIGHBORS (ATOM LABELS AND CELL INDICES)
1 SI 1 2.3513 4.4433 66 SI 0-1-1
1 SI 2 2.3595 4.4588 69 SI -1 0-1 81 SI -1-1 0
1 SI 1 2.3676 4.4742 65 SI -1-1-1
1 SI 1 3.8430 7.2622 2 SI 0 0 0
1 SI 4 3.8480 7.2717 5 SI 0 0 0 14 SI 0-1 0 17 SI 0 0 0
50 SI 0 0-1
1 SI 2 3.8530 7.2812 29 SI 0-1 0 53 SI 0 0-1
2 SI 4 2.3595 4.4588 66 SI 0-1-1 67 SI 0-1-1 70 SI 0 0-1
82 SI 0-1 0
2 SI 1 3.8430 7.2622 1 SI 0 0 0
2 SI 11 3.8530 7.2811 3 SI 0 0 0 5 SI 0 0 0 6 SI 0 0 0
14 SI 0-1 0 15 SI 0-1 0 17 SI 0 0 0
18 SI 0 0 0 30 SI 0-1 0 50 SI 0 0-1
51 SI 0 0-1 54 SI 0 0-1
2 SI 12 4.5181 8.5379 69 SI -1 0-1 71 SI 0 0-1 79 SI 0-1-1
81 SI -1-1 0 83 SI 0-1 0 85 SI -1 0 0
86 SI 0 0 0 94 SI 0-1 0 95 SI 0-1 0
115 SI 0-1-1 118 SI 0 0-1 119 SI 0 0-1
2 SI 6 5.4490 10.2971 21 SI 0 0 0 29 SI 0-1 0 31 SI 0-1 0
53 SI 0 0-1 55 SI 0 0-1 63 SI 0-1-1
2 SI 12 5.9379 11.2210 65 SI -1-1-1 68 SI 0-1-1 73 SI -1 0-1
74 SI 0 0-1 78 SI 0-1-1 80 SI 0-1-1
97 SI -1-1 0 98 SI 0-1 0 110 SI 0-1 0
114 SI 0-1-1 116 SI 0-1-1 122 SI 0 0-1
3 SI 4 2.3595 4.4588 67 SI 0-1-1 68 SI 0-1-1 71 SI 0 0-1
83 SI 0-1 0
3 SI 12 3.8530 7.2811 2 SI 0 0 0 4 SI 0 0 0 6 SI 0 0 0
7 SI 0 0 0 15 SI 0-1 0 16 SI 0-1 0
18 SI 0 0 0 19 SI 0 0 0 31 SI 0-1 0
51 SI 0 0-1 52 SI 0 0-1 55 SI 0 0-1
3 SI 12 4.5181 8.5379 70 SI 0 0-1 72 SI 0 0-1 80 SI 0-1-1
82 SI 0-1 0 84 SI 0-1 0 86 SI 0 0 0
87 SI 0 0 0 95 SI 0-1 0 96 SI 0-1 0
116 SI 0-1-1 119 SI 0 0-1 120 SI 0 0-1
3 SI 6 5.4490 10.2971 22 SI 0 0 0 30 SI 0-1 0 32 SI 0-1 0
54 SI 0 0-1 56 SI 0 0-1 64 SI 0-1-1
3 SI 12 5.9379 11.2210 65 SI 0-1-1 66 SI 0-1-1 74 SI 0 0-1
75 SI 0 0-1 77 SI 0-1-1 79 SI 0-1-1
98 SI 0-1 0 99 SI 0-1 0 111 SI 0-1 0
113 SI 0-1-1 115 SI 0-1-1 123 SI 0 0-1
3 SI 24 6.6736 12.6113 5 SI 0 0 0 8 SI 0 0 0 10 SI 0 0 0
12 SI 0-1 0 13 SI 1-1 0 14 SI 0-1 0
17 SI 0 0 0 20 SI 0 0 0 21 SI 0 0 0
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67 SI 12 3.8530 7.2811 66 SI 0 0 0 68 SI 0 0 0 70 SI 0 1 0
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68 SI 12 3.8530 7.2811 65 SI 0 0 0 67 SI 0 0 0 71 SI 0 1 0
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77 SI 12 3.8530 7.2811 65 SI 0 0 0 68 SI 0 0 0 73 SI 0 0 0
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80 SI 12 3.8530 7.2811 67 SI 0 0 0 68 SI 0 0 0 73 SI 0 0 0
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81 SI 12 3.8530 7.2811 65 SI 0 0-1 66 SI 1 0-1 69 SI 0 1-1
82 SI 1 0 0 84 SI 0 0 0 85 SI 0 1 0
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49 SI 1 1-1 50 SI 1 1-1 53 SI 1 1-1
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97 SI 0-1 0 99 SI 0-1 0 101 SI 0 0 0
102 SI 0 0 0 110 SI 0 0 0 111 SI 0 0 0
113 SI 0-1 0 114 SI 0-1 0 121 SI -1 0 0
124 SI 0 0 0 126 SI 0 0 0 128 SI 0-1 0
120 SI 4 2.3595 4.4588 40 SI 0 0 0 52 SI 0 0 0 55 SI 0 0 0
56 SI 0 0 0
120 SI 12 3.8530 7.2811 68 SI 0-1 0 71 SI 0 0 0 72 SI 0 0 0
101 SI 0 0 0 104 SI 0 0 0 108 SI 0 0 0
113 SI 0-1 0 116 SI 0-1 0 117 SI 0 0 0
119 SI 0 0 0 123 SI 0 0 0 124 SI 0 0 0
120 SI 12 4.5181 8.5379 3 SI 0 0 1 4 SI 0 0 1 7 SI 0 0 1
33 SI 1 0 0 36 SI 0 0 0 37 SI 1 0 0
39 SI 0 0 0 43 SI 0 0 0 44 SI 0 0 0
49 SI 1 0 0 51 SI 0 0 0 59 SI 0 0 0
120 SI 6 5.4490 10.2971 65 SI 0-1 0 67 SI 0-1 0 75 SI 0 0 0
97 SI 0-1 0 105 SI 0 0 0 107 SI 0 0 0
120 SI 12 5.9379 11.2210 6 SI 0 0 1 8 SI 0 0 1 16 SI 0-1 1
21 SI 1 0 0 24 SI 0 0 0 28 SI 0 0 0
53 SI 1 0 0 54 SI 0 0 0 58 SI 0 0 0
60 SI 0 0 0 61 SI 1-1 0 64 SI 0-1 0
120 SI 24 6.6736 12.6113 69 SI 0 0 0 70 SI 0 0 0 74 SI 0 0 0
76 SI 0 0 0 77 SI 0-1 0 80 SI 0-1 0
83 SI 0-1 1 84 SI 0-1 1 85 SI 0 0 0
87 SI 0 0 1 89 SI 0 0 0 92 SI 0 0 0
98 SI 1-1 0 100 SI 0-1 0 102 SI 1 0 0
103 SI 0 0 0 111 SI 0 0 0 112 SI 0 0 0
114 SI 1-1 0 115 SI 0-1 0 121 SI 0 0 0
122 SI 0 0 0 125 SI 0-1 0 127 SI 0 0 0
121 SI 4 2.3595 4.4588 41 SI 1 0 0 53 SI 1 0 0 57 SI 1 0 0
60 SI 0 0 0
121 SI 12 3.8530 7.2811 69 SI 0 0 0 73 SI 0 0 0 76 SI 0 0 0
105 SI 0 0 0 106 SI 1 0 0 109 SI 0 0 0
117 SI 0 0 0 118 SI 1 0 0 122 SI 1 0 0
124 SI 0 0 0 125 SI 0 0 0 128 SI 0 0 0
121 SI 12 4.5181 8.5379 5 SI 1 0 1 8 SI 0 0 1 12 SI 0 0 1
37 SI 1 0 0 38 SI 1 0 0 42 SI 1 0 0
44 SI 0 0 0 45 SI 1 0 0 48 SI 0 0 0
54 SI 1 0 0 56 SI 0 0 0 64 SI 0 0 0
121 SI 6 5.4490 10.2971 70 SI 1 0 0 72 SI 0 0 0 80 SI 0 0 0
102 SI 1 0 0 110 SI 1 0 0 112 SI 0 0 0
121 SI 11 5.9379 11.2210 9 SI 1 0 1 11 SI 0 0 1 25 SI 1 0 0
26 SI 1 0 0 29 SI 1 0 0 49 SI 1 0 0
50 SI 1 0 0 58 SI 1 0 0 59 SI 0 0 0
61 SI 1 0 0 63 SI 0 0 0
121 SI 1 5.9379 11.2210 1 SI 1 0 1
122 SI 4 2.3595 4.4588 42 SI 0 0 0 54 SI 0 0 0 57 SI 0 0 0
58 SI 0 0 0
122 SI 12 3.8530 7.2811 70 SI 0 0 0 73 SI -1 0 0 74 SI 0 0 0
106 SI 0 0 0 107 SI 0 0 0 110 SI 0 0 0
118 SI 0 0 0 119 SI 0 0 0 121 SI -1 0 0
123 SI 0 0 0 125 SI -1 0 0 126 SI 0 0 0
122 SI 12 4.5181 8.5379 5 SI 0 0 1 6 SI 0 0 1 9 SI 0 0 1
38 SI 0 0 0 39 SI 0 0 0 41 SI 0 0 0
43 SI 0 0 0 45 SI 0 0 0 46 SI 0 0 0
53 SI 0 0 0 55 SI 0 0 0 61 SI 0 0 0
122 SI 6 5.4490 10.2971 69 SI -1 0 0 71 SI 0 0 0 77 SI -1 0 0
103 SI 0 0 0 109 SI -1 0 0 111 SI 0 0 0
122 SI 12 5.9379 11.2210 2 SI 0 0 1 10 SI 0 0 1 12 SI -1 0 1
26 SI 0 0 0 27 SI 0 0 0 30 SI 0 0 0
50 SI 0 0 0 51 SI 0 0 0 59 SI 0 0 0
60 SI -1 0 0 62 SI 0 0 0 64 SI -1 0 0
122 SI 24 6.6736 12.6113 66 SI 0-1 0 67 SI 0-1 0 75 SI 0 0 0
76 SI -1 0 0 78 SI 0 0 0 80 SI -1 0 0
85 SI -1 0 1 86 SI 0 0 1 89 SI -1 0 1
91 SI 0 0 0 94 SI 0 0 0 95 SI 0 0 0
97 SI -1 0 0 98 SI 0 0 0 102 SI 0 0 0
104 SI 0 0 0 105 SI -1 0 0 108 SI 0 0 0
113 SI -1 0 0 115 SI 0-1 0 117 SI -1 0 0
120 SI 0 0 0 127 SI 0 0 0 128 SI -1 0 0
123 SI 4 2.3595 4.4588 43 SI 0 0 0 55 SI 0 0 0 58 SI 0 0 0
59 SI 0 0 0
123 SI 12 3.8530 7.2811 71 SI 0 0 0 74 SI 0 0 0 75 SI 0 0 0
107 SI 0 0 0 108 SI 0 0 0 111 SI 0 0 0
119 SI 0 0 0 120 SI 0 0 0 122 SI 0 0 0
124 SI 0 0 0 126 SI 0 0 0 127 SI 0 0 0
123 SI 12 4.5181 8.5379 6 SI 0 0 1 7 SI 0 0 1 10 SI 0 0 1
39 SI 0 0 0 40 SI 0 0 0 42 SI 0 0 0
44 SI 0 0 0 46 SI 0 0 0 47 SI 0 0 0
54 SI 0 0 0 56 SI 0 0 0 62 SI 0 0 0
123 SI 6 5.4490 10.2971 70 SI 0 0 0 72 SI 0 0 0 78 SI 0 0 0
104 SI 0 0 0 110 SI 0 0 0 112 SI 0 0 0
123 SI 12 5.9379 11.2210 3 SI 0 0 1 9 SI 0 0 1 11 SI 0 0 1
27 SI 0 0 0 28 SI 0 0 0 31 SI 0 0 0
51 SI 0 0 0 52 SI 0 0 0 57 SI 0 0 0
60 SI 0 0 0 61 SI 0 0 0 63 SI 0 0 0
123 SI 24 6.6736 12.6113 67 SI 0-1 0 68 SI 0-1 0 73 SI -1 0 0
76 SI 0 0 0 77 SI -1 0 0 79 SI 0 0 0
86 SI 0 0 1 87 SI 0 0 1 90 SI 0 0 1
92 SI 0 0 0 95 SI 0 0 0 96 SI 0 0 0
98 SI 0 0 0 99 SI 0 0 0 101 SI 0 0 0
103 SI 0 0 0 105 SI 0 0 0 106 SI 0 0 0
114 SI 0 0 0 116 SI 0-1 0 117 SI 0 0 0
118 SI 0 0 0 125 SI -1 0 0 128 SI 0 0 0
124 SI 4 2.3595 4.4588 44 SI 0 0 0 56 SI 0 0 0 59 SI 0 0 0
60 SI 0 0 0
124 SI 12 3.8530 7.2811 72 SI 0 0 0 75 SI 0 0 0 76 SI 0 0 0
105 SI 0 0 0 108 SI 0 0 0 112 SI 0 0 0
117 SI 0 0 0 120 SI 0 0 0 121 SI 0 0 0
123 SI 0 0 0 127 SI 0 0 0 128 SI 0 0 0
124 SI 12 4.5181 8.5379 7 SI 0 0 1 8 SI 0 0 1 11 SI 0 0 1
37 SI 1 0 0 40 SI 0 0 0 41 SI 1 0 0
43 SI 0 0 0 47 SI 0 0 0 48 SI 0 0 0
53 SI 1 0 0 55 SI 0 0 0 63 SI 0 0 0
124 SI 6 5.4490 10.2971 69 SI 0 0 0 71 SI 0 0 0 79 SI 0 0 0
101 SI 0 0 0 109 SI 0 0 0 111 SI 0 0 0
124 SI 12 5.9379 11.2210 4 SI 0 0 1 10 SI 0 0 1 12 SI 0 0 1
25 SI 1 0 0 28 SI 0 0 0 32 SI 0 0 0
49 SI 1 0 0 52 SI 0 0 0 57 SI 1 0 0
58 SI 0 0 0 62 SI 0 0 0 64 SI 0 0 0
124 SI 24 6.6736 12.6113 65 SI 0-1 0 68 SI 0-1 0 73 SI 0 0 0
74 SI 0 0 0 78 SI 0 0 0 80 SI 0 0 0
87 SI 0 0 1 88 SI 0 0 1 89 SI 0 0 0
91 SI 0 0 1 93 SI 0 0 0 96 SI 0 0 0
99 SI 0 0 0 100 SI 0 0 0 102 SI 1 0 0
104 SI 0 0 0 106 SI 1 0 0 107 SI 0 0 0
113 SI 0-1 0 115 SI 0 0 0 118 SI 1 0 0
119 SI 0 0 0 125 SI 0 0 0 126 SI 0 0 0
125 SI 4 2.3595 4.4588 45 SI 1 0 0 57 SI 1 0 0 61 SI 1 0 0
64 SI 0 0 0
125 SI 12 3.8530 7.2811 73 SI 0 0 0 77 SI 0 0 0 80 SI 0 0 0
97 SI 0 0 0 109 SI 0 0 0 110 SI 1 0 0
113 SI 0 0 0 116 SI 0 0 0 121 SI 0 0 0
122 SI 1 0 0 126 SI 1 0 0 128 SI 0 0 0
125 SI 12 4.5181 8.5379 9 SI 1 0 1 12 SI 0 0 1 16 SI 0 0 1
33 SI 1 1 0 36 SI 0 1 0 41 SI 1 0 0
42 SI 1 0 0 46 SI 1 0 0 48 SI 0 0 0
52 SI 0 1 0 58 SI 1 0 0 60 SI 0 0 0
125 SI 6 5.4490 10.2971 68 SI 0 0 0 74 SI 1 0 0 76 SI 0 0 0
98 SI 1 0 0 100 SI 0 0 0 106 SI 1 0 0
125 SI 12 5.9379 11.2210 5 SI 1 0 1 13 SI 1 0 1 15 SI 0 0 1
17 SI 1 1 0 29 SI 1 0 0 30 SI 1 0 0
49 SI 1 1 0 51 SI 0 1 0 53 SI 1 0 0
54 SI 1 0 0 62 SI 1 0 0 63 SI 0 0 0
125 SI 24 6.6736 12.6113 65 SI 0 0 0 67 SI 0 0 0 69 SI 0 0 0
70 SI 1 0 0 78 SI 1 0 0 79 SI 0 0 0
81 SI 0 0 0 82 SI 1 0 0 89 SI 0 0 1
92 SI 0 0 1 94 SI 1 0 0 96 SI 0 0 1
101 SI 0 1 0 104 SI 0 1 0 105 SI 0 0 0
107 SI 1 0 0 111 SI 1 0 0 112 SI 0 0 0
114 SI 1 0 0 115 SI 0 0 0 118 SI 1 0 0
120 SI 0 1 0 123 SI 1 0 0 124 SI 0 0 0
126 SI 4 2.3595 4.4588 46 SI 0 0 0 58 SI 0 0 0 61 SI 0 0 0
62 SI 0 0 0
126 SI 12 3.8530 7.2811 74 SI 0 0 0 77 SI -1 0 0 78 SI 0 0 0
98 SI 0 0 0 110 SI 0 0 0 111 SI 0 0 0
113 SI -1 0 0 114 SI 0 0 0 122 SI 0 0 0
123 SI 0 0 0 125 SI -1 0 0 127 SI 0 0 0
126 SI 12 4.5181 8.5379 9 SI 0 0 1 10 SI 0 0 1 13 SI 0 0 1
33 SI 0 1 0 34 SI 0 1 0 42 SI 0 0 0
43 SI 0 0 0 45 SI 0 0 0 47 SI 0 0 0
49 SI 0 1 0 57 SI 0 0 0 59 SI 0 0 0
126 SI 6 5.4490 10.2971 65 SI -1 0 0 73 SI -1 0 0 75 SI 0 0 0
97 SI -1 0 0 99 SI 0 0 0 107 SI 0 0 0
126 SI 12 5.9379 11.2210 6 SI 0 0 1 14 SI 0 0 1 16 SI -1 0 1
18 SI 0 1 0 30 SI 0 0 0 31 SI 0 0 0
50 SI 0 1 0 52 SI -1 1 0 54 SI 0 0 0
55 SI 0 0 0 63 SI 0 0 0 64 SI -1 0 0
126 SI 24 6.6736 12.6113 66 SI 0 0 0 68 SI -1 0 0 70 SI 0 0 0
71 SI 0 0 0 79 SI 0 0 0 80 SI -1 0 0
82 SI 0 0 0 83 SI 0 0 0 89 SI -1 0 1
90 SI 0 0 1 93 SI -1 0 1 95 SI 0 0 0
101 SI -1 1 0 102 SI 0 1 0 106 SI 0 0 0
108 SI 0 0 0 109 SI -1 0 0 112 SI 0 0 0
115 SI 0 0 0 116 SI -1 0 0 117 SI -1 1 0
119 SI 0 0 0 121 SI -1 0 0 124 SI 0 0 0
127 SI 4 2.3595 4.4588 47 SI 0 0 0 59 SI 0 0 0 62 SI 0 0 0
63 SI 0 0 0
127 SI 12 3.8530 7.2811 75 SI 0 0 0 78 SI 0 0 0 79 SI 0 0 0
99 SI 0 0 0 111 SI 0 0 0 112 SI 0 0 0
114 SI 0 0 0 115 SI 0 0 0 123 SI 0 0 0
124 SI 0 0 0 126 SI 0 0 0 128 SI 0 0 0
127 SI 12 4.5181 8.5379 10 SI 0 0 1 11 SI 0 0 1 14 SI 0 0 1
34 SI 0 1 0 35 SI 0 1 0 43 SI 0 0 0
44 SI 0 0 0 46 SI 0 0 0 48 SI 0 0 0
50 SI 0 1 0 58 SI 0 0 0 60 SI 0 0 0
127 SI 6 5.4490 10.2971 66 SI 0 0 0 74 SI 0 0 0 76 SI 0 0 0
98 SI 0 0 0 100 SI 0 0 0 108 SI 0 0 0
127 SI 12 5.9379 11.2210 7 SI 0 0 1 13 SI 0 0 1 15 SI 0 0 1
19 SI 0 1 0 31 SI 0 0 0 32 SI 0 0 0
49 SI 0 1 0 51 SI 0 1 0 55 SI 0 0 0
56 SI 0 0 0 61 SI 0 0 0 64 SI 0 0 0
127 SI 24 6.6736 12.6113 65 SI -1 0 0 67 SI 0 0 0 71 SI 0 0 0
72 SI 0 0 0 77 SI -1 0 0 80 SI 0 0 0
83 SI 0 0 0 84 SI 0 0 0 90 SI 0 0 1
91 SI 0 0 1 94 SI 0 0 1 96 SI 0 0 0
102 SI 0 1 0 103 SI 0 1 0 105 SI 0 0 0
107 SI 0 0 0 109 SI 0 0 0 110 SI 0 0 0
113 SI -1 0 0 116 SI 0 0 0 118 SI 0 1 0
120 SI 0 0 0 121 SI 0 0 0 122 SI 0 0 0
128 SI 4 2.3595 4.4588 48 SI 0 0 0 60 SI 0 0 0 63 SI 0 0 0
64 SI 0 0 0
128 SI 12 3.8530 7.2811 76 SI 0 0 0 79 SI 0 0 0 80 SI 0 0 0
100 SI 0 0 0 109 SI 0 0 0 112 SI 0 0 0
115 SI 0 0 0 116 SI 0 0 0 121 SI 0 0 0
124 SI 0 0 0 125 SI 0 0 0 127 SI 0 0 0
128 SI 12 4.5181 8.5379 11 SI 0 0 1 12 SI 0 0 1 15 SI 0 0 1
35 SI 0 1 0 36 SI 0 1 0 41 SI 1 0 0
44 SI 0 0 0 45 SI 1 0 0 47 SI 0 0 0
51 SI 0 1 0 57 SI 1 0 0 59 SI 0 0 0
128 SI 6 5.4490 10.2971 67 SI 0 0 0 73 SI 0 0 0 75 SI 0 0 0
97 SI 0 0 0 99 SI 0 0 0 105 SI 0 0 0
128 SI 12 5.9379 11.2210 8 SI 0 0 1 14 SI 0 0 1 16 SI 0 0 1
20 SI 0 1 0 29 SI 1 0 0 32 SI 0 0 0
50 SI 0 1 0 52 SI 0 1 0 53 SI 1 0 0
56 SI 0 0 0 61 SI 1 0 0 62 SI 0 0 0
128 SI 24 6.6736 12.6113 66 SI 0 0 0 68 SI 0 0 0 69 SI 0 0 0
72 SI 0 0 0 77 SI 0 0 0 78 SI 0 0 0
81 SI 0 0 0 84 SI 0 0 0 91 SI 0 0 1
92 SI 0 0 1 93 SI 0 0 0 95 SI 0 0 1
103 SI 0 1 0 104 SI 0 1 0 106 SI 1 0 0
108 SI 0 0 0 110 SI 1 0 0 111 SI 0 0 0
113 SI 0 0 0 114 SI 0 0 0 117 SI 0 0 0
119 SI 0 1 0 122 SI 1 0 0 123 SI 0 0 0
SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 381
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1.71 TCPU 0.94
INFORMATION **** MPP **** block size = 96
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1.92 TCPU 1.16
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 17134992
DFT PARAMETERS
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
1 14 SI 14.0000 0.0000 1.17000000
SIZE OF GRID= 3370272
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2_MTELAPSE 6.19 TCPU 5.29
BECKE WEIGHT FUNCTION
RADSAFE = 2.00
TOLERANCES - DENSITY:10**- 6; POTENTIAL:10**- 9; GRID WGT:10**-14
RADIAL INTEGRATION - INTERVALS (POINTS,UPPER LIMIT): 1( 75, 4.0*R)
ANGULAR INTEGRATION - INTERVALS (ACCURACY LEVEL [N. POINTS] UPPER LIMIT):
1( 4[ 86] 0.2) 2( 8[ 194] 0.5) 3( 12[ 350] 0.9) 4( 16[ 974] 3.5)
5( 12[ 350]9999.0)
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 6.50 TCPU 5.60
EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 13:45:11.4
*******************************************************************************
Created by Phonopy CRYSTAL interface
CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
*******************************************************************************
CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 7.32 TCPU 6.42
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
ATOMIC WAVEFUNCTION(S)
NUCLEAR CHARGE 14.0 SYMMETRY SPECIES S P
N. ELECTRONS 14.0 NUMBER OF PRIMITIVE GTOS 10 7
NUMBER OF CONTRACTED GTOS 4 3
NUMBER OF CLOSED SHELLS 3 1
OPEN SHELL OCCUPATION 0 2
ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
14.0 10 -2.887459938E+02 2.885905441E+02 -2.000538651E+00 2.7E-06
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000 14.0000000 14.0000000 14.0000000 14.0000000
14.0000000 14.0000000
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.37 TCPU 6.46
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 155.36 TCPU 154.22
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 162.51 TCPU 161.36
NUMERICALLY INTEGRATED DENSITY 1792.0165755201
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 171.84 TCPU 170.68
CYC 0 ETOT(AU) -3.706547272822E+04 DETOT -3.71E+04 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 172.15 TCPU 170.99
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 172.15 TCPU 170.99
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 172.15 TCPU 170.99
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 172.75 TCPU 171.59
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 173.54 TCPU 172.38
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.3878968E+01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0834981E+01 AU
DIRECT ENERGY BAND GAP: 82.8311 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 173.54 TCPU 172.38
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 173.62 TCPU 172.46
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 173.72 TCPU 172.55
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 173.72 TCPU 172.55
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 13.9999539 13.9999998 14.0000505 14.0004381 13.9999771
14.0000222 13.9995656 14.0001253 13.9999994 13.9998743 13.9999999
14.0004828 13.9995136 13.9999975 14.0000028 14.0004381 13.9999771
14.0000222 13.9995656 13.9999899 14.0000000 14.0000099 14.0000001
14.0000125 13.9999877 13.9999997 14.0000006 14.0000015 13.9999867
14.0000004 14.0000145 14.0001253 13.9999994 13.9998743 13.9999999
14.0000125 13.9999877 13.9999997 14.0000006 14.0000001 14.0000000
14.0000000 14.0000009 14.0000013 13.9999999 14.0000003 13.9999986
14.0004828 13.9995136 13.9999975 14.0000028 14.0000015 13.9999867
14.0000004 14.0000145 14.0000013 13.9999999 14.0000003 13.9999986
14.0000041 14.0000000 13.9999962 14.0000003 13.9991460 14.0008876
14.0000496 13.9999505 13.9999886 13.9998886 14.0000005 14.0001087
14.0002392 13.9999831 14.0000169 13.9997612 14.0001895 13.9999991
13.9998107 14.0000000 13.9999886 13.9998886 14.0000005 14.0001087
13.9999151 14.0000022 13.9999978 14.0000828 14.0000008 13.9999999
13.9999994 13.9999999 14.0000257 13.9999732 13.9999984 14.0000000
14.0002392 13.9999831 14.0000169 13.9997612 14.0000008 13.9999999
13.9999994 13.9999999 14.0000175 13.9999823 14.0000033 13.9999963
14.0000002 13.9999995 13.9999998 13.9999989 14.0001895 13.9999991
13.9998107 14.0000000 14.0000257 13.9999732 13.9999984 14.0000000
14.0000002 13.9999995 13.9999998 13.9999989 13.9999910 14.0000011
13.9999989 14.0000088
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 173.74 TCPU 172.58
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 329.51 TCPU 328.13
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 338.27 TCPU 336.86
NUMERICALLY INTEGRATED DENSITY 1792.0118953216
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 348.51 TCPU 347.09
CYC 1 ETOT(AU) -3.703297099157E+04 DETOT 3.25E+01 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 348.82 TCPU 347.39
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 349.80 TCPU 348.37
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 349.80 TCPU 348.37
DIIS TEST: 0.65868E-01 AT SCF CYCLE 1 - MIX 80 %
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 350.09 TCPU 348.67
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 350.88 TCPU 349.45
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.9001524E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.4055068E-01 AU
DIRECT ENERGY BAND GAP: 1.3460 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 350.88 TCPU 349.45
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 350.96 TCPU 349.54
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 351.06 TCPU 349.63
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 351.06 TCPU 349.63
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999893 14.0000107 13.9999999 13.9999963 14.0002191 13.9999745
14.0000259 13.9997859 14.0000282 14.0000003 13.9999720 13.9999998
14.0002079 13.9997890 14.0000415 13.9999583 14.0002191 13.9999745
14.0000259 13.9997859 13.9999705 14.0000001 14.0000294 14.0000001
13.9999963 14.0000043 14.0000261 13.9999741 14.0000001 13.9999934
14.0000004 14.0000077 14.0000282 14.0000003 13.9999720 13.9999998
13.9999963 14.0000043 14.0000261 13.9999741 14.0000000 14.0000176
14.0000000 13.9999831 13.9999830 13.9999913 14.0000090 14.0000169
14.0002079 13.9997890 14.0000415 13.9999583 14.0000001 13.9999934
14.0000004 14.0000077 13.9999830 13.9999913 14.0000090 14.0000169
13.9999416 13.9999999 14.0000586 14.0000007 13.9993274 14.0006916
14.0000518 13.9999486 13.9999912 13.9998657 14.0000001 14.0001321
14.0000948 13.9999489 14.0000513 13.9999064 14.0000437 13.9999988
13.9999578 14.0000000 13.9999912 13.9998657 14.0000001 14.0001321
13.9998959 13.9999826 14.0000178 14.0001029 13.9999796 14.0000000
14.0000207 14.0000000 14.0000292 13.9999696 14.0000107 13.9999877
14.0000948 13.9999489 14.0000513 13.9999064 13.9999796 14.0000000
14.0000207 14.0000000 14.0000306 13.9999695 13.9999973 14.0000024
14.0000002 13.9999693 13.9999999 14.0000294 14.0000437 13.9999988
13.9999578 14.0000000 14.0000292 13.9999696 14.0000107 13.9999877
14.0000002 13.9999693 13.9999999 14.0000294 13.9999815 13.9999585
14.0000416 14.0000180
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 351.08 TCPU 349.65
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 507.02 TCPU 505.39
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 515.41 TCPU 513.77
NUMERICALLY INTEGRATED DENSITY 1792.0119055136
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 525.60 TCPU 523.94
CYC 2 ETOT(AU) -3.703299646440E+04 DETOT -2.55E-02 tst 1.16E-05 PX 8.61E-03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 525.90 TCPU 524.25
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 526.91 TCPU 525.25
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 526.91 TCPU 525.25
DIIS TEST: 0.44013E-01 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 1.467 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 527.21 TCPU 525.56
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 527.98 TCPU 526.32
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8196598E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0195757E-01 AU
DIRECT ENERGY BAND GAP: 2.1771 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 527.98 TCPU 526.32
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 528.06 TCPU 526.40
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 528.15 TCPU 526.49
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 528.15 TCPU 526.49
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
14.0000485 13.9995540 13.9999927 14.0004504 14.0017224 14.0001321
13.9998510 13.9982648 14.0014376 13.9999904 13.9985499 13.9999983
14.0021895 13.9978362 13.9988877 14.0011173 14.0017224 14.0001321
13.9998510 13.9982648 14.0006420 13.9999940 13.9993485 13.9999956
14.0005017 13.9994921 13.9992919 14.0007096 14.0000142 13.9996696
13.9999995 14.0003350 14.0014376 13.9999904 13.9985499 13.9999983
14.0005017 13.9994921 13.9992919 14.0007096 14.0000020 13.9995708
14.0000010 14.0004331 14.0004281 14.0002756 13.9997208 13.9995737
14.0021895 13.9978362 13.9988877 14.0011173 14.0000142 13.9996696
13.9999995 14.0003350 14.0004281 14.0002756 13.9997208 13.9995737
14.0015448 14.0000059 13.9984606 14.0000052 13.9987845 14.0013149
13.9994997 14.0005045 13.9999742 14.0010151 13.9999994 13.9989821
14.0014140 14.0009734 13.9990180 13.9985819 14.0019197 14.0000112
13.9980789 13.9999991 13.9999742 14.0010151 13.9999994 13.9989821
14.0007534 14.0006401 13.9993489 13.9992262 14.0005948 13.9999984
13.9994008 13.9999982 13.9997530 14.0002595 13.9997873 14.0002110
14.0014140 14.0009734 13.9990180 13.9985819 14.0005948 13.9999984
13.9994008 13.9999982 13.9996174 14.0003793 14.0001789 13.9998191
13.9999975 14.0009037 13.9999986 13.9990897 14.0019197 14.0000112
13.9980789 13.9999991 13.9997530 14.0002595 13.9997873 14.0002110
13.9999975 14.0009037 13.9999986 13.9990897 14.0005093 14.0011162
13.9988792 13.9994826
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 528.18 TCPU 526.52
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 684.30 TCPU 682.43
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 693.05 TCPU 691.17
NUMERICALLY INTEGRATED DENSITY 1792.0119065885
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 703.27 TCPU 701.38
CYC 3 ETOT(AU) -3.703304428046E+04 DETOT -4.78E-02 tst 2.43E-04 PX 3.24E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 703.58 TCPU 701.69
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 704.61 TCPU 702.72
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 704.61 TCPU 702.72
DIIS TEST: 0.25168E-03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 2.200 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 704.90 TCPU 703.00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 705.70 TCPU 703.80
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8190623E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0190998E-01 AU
DIRECT ENERGY BAND GAP: 2.1768 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 705.70 TCPU 703.80
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 705.78 TCPU 703.88
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 705.87 TCPU 703.98
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 705.87 TCPU 703.98
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999436 14.0010777 14.0000108 13.9989278 13.9984982 13.9994893
14.0005453 14.0015257 13.9974251 14.0000134 14.0025899 14.0000052
13.9973847 14.0025619 14.0020804 13.9979090 13.9984982 13.9994893
14.0005453 14.0015257 13.9982872 14.0000167 14.0017352 14.0000119
13.9988074 14.0011997 14.0014103 13.9985899 13.9999781 14.0006376
14.0000034 13.9993568 13.9974251 14.0000134 14.0025899 14.0000052
13.9988074 14.0011997 14.0014103 13.9985899 13.9999943 14.0006956
13.9999979 13.9992996 13.9990560 13.9992921 14.0007161 14.0009415
13.9973847 14.0025619 14.0020804 13.9979090 13.9999781 14.0006376
14.0000034 13.9993568 13.9990560 13.9992921 14.0007161 14.0009415
13.9969655 13.9999891 14.0030213 14.0000014 13.9997792 14.0001157
14.0007129 13.9992790 13.9999876 13.9978983 14.0000037 14.0020938
13.9979646 13.9980882 14.0019277 14.0020606 13.9972367 13.9999755
14.0027622 14.0000037 13.9999876 13.9978983 14.0000037 14.0020938
13.9981910 13.9985820 14.0014415 14.0018353 13.9986904 14.0000024
14.0013220 14.0000062 14.0002621 13.9997098 14.0002678 13.9997296
13.9979646 13.9980882 14.0019277 14.0020606 13.9986904 14.0000024
14.0013220 14.0000062 14.0006067 13.9993986 13.9996753 14.0003292
14.0000071 13.9981304 14.0000043 14.0018780 13.9972367 13.9999755
14.0027622 14.0000037 14.0002621 13.9997098 14.0002678 13.9997296
14.0000070 13.9981304 14.0000043 14.0018780 13.9984241 13.9978598
14.0021453 14.0015896
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 705.90 TCPU 704.00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 861.24 TCPU 859.15
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 870.52 TCPU 868.41
NUMERICALLY INTEGRATED DENSITY 1792.0119124979
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 880.79 TCPU 878.67
CYC 4 ETOT(AU) -3.703304403619E+04 DETOT 2.44E-04 tst 2.03E-07 PX 2.35E-03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 881.10 TCPU 878.98
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 882.15 TCPU 880.02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 882.15 TCPU 880.02
DIIS TEST: 0.73801E-03 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 2.934 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 882.43 TCPU 880.30
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 883.23 TCPU 881.11
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8188961E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0189417E-01 AU
DIRECT ENERGY BAND GAP: 2.1768 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 883.24 TCPU 881.11
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 883.32 TCPU 881.19
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 883.41 TCPU 881.28
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 883.41 TCPU 881.28
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999691 13.9999836 14.0000001 14.0000394 13.9993964 14.0001706
13.9998260 14.0006186 14.0001344 14.0000047 13.9998670 13.9999980
13.9994171 14.0005836 13.9999471 14.0000509 13.9993964 14.0001706
13.9998260 14.0006186 14.0004383 13.9999946 13.9995519 13.9999983
14.0002730 13.9997317 13.9998560 14.0001409 13.9999963 13.9998340
13.9999989 14.0001696 14.0001344 14.0000047 13.9998670 13.9999980
14.0002730 13.9997317 13.9998560 14.0001409 14.0000011 14.0000705
13.9999989 13.9999301 14.0001265 14.0002122 13.9997867 13.9998729
13.9994171 14.0005836 13.9999471 14.0000509 13.9999963 13.9998340
13.9999989 14.0001696 14.0001265 14.0002122 13.9997867 13.9998729
14.0001797 14.0000024 13.9998214 14.0000033 14.0000910 13.9998771
14.0002029 13.9998044 14.0000041 13.9999310 13.9999984 14.0000709
13.9999020 14.0001193 13.9998817 14.0000970 13.9997117 14.0000013
14.0003013 13.9999990 14.0000041 13.9999310 13.9999984 14.0000709
14.0000717 14.0002692 13.9997289 13.9999306 14.0002618 14.0000006
13.9997352 13.9999969 14.0001430 13.9998612 14.0001407 13.9998586
13.9999020 14.0001193 13.9998817 14.0000970 14.0002618 14.0000006
13.9997352 13.9999969 14.0001448 13.9998559 13.9999781 14.0000186
13.9999995 14.0002620 13.9999986 13.9997359 13.9997117 14.0000013
14.0003013 13.9999990 14.0001430 13.9998612 14.0001407 13.9998586
13.9999995 14.0002620 13.9999986 13.9997359 14.0005219 14.0001236
13.9998794 13.9994697
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 883.44 TCPU 881.31
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1039.25 TCPU 1036.91
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1048.31 TCPU 1045.96
NUMERICALLY INTEGRATED DENSITY 1792.0119156092
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1058.60 TCPU 1056.22
CYC 5 ETOT(AU) -3.703304412696E+04 DETOT -9.08E-05 tst 9.70E-08 PX 1.40E-03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1058.91 TCPU 1056.54
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1060.00 TCPU 1057.62
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1060.00 TCPU 1057.62
DIIS TEST: 0.71628E-05 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 3.667 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1060.29 TCPU 1057.91
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1061.08 TCPU 1058.70
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8191361E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0192163E-01 AU
DIRECT ENERGY BAND GAP: 2.1767 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1061.08 TCPU 1058.70
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1061.17 TCPU 1058.78
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1061.26 TCPU 1058.88
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1061.26 TCPU 1058.88
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
14.0000059 14.0001547 13.9999977 13.9998534 14.0003398 13.9998758
14.0001249 13.9996585 13.9999722 13.9999970 14.0000242 13.9999999
14.0001925 13.9998129 13.9999203 14.0000782 14.0003398 13.9998758
14.0001249 13.9996585 13.9997325 14.0000024 14.0002706 14.0000002
13.9998532 14.0001439 14.0000703 13.9999338 14.0000011 14.0000378
14.0000012 13.9999627 13.9999722 13.9999970 14.0000242 13.9999999
13.9998532 14.0001439 14.0000703 13.9999338 13.9999994 13.9999343
14.0000019 14.0000673 13.9999437 13.9998646 14.0001345 14.0000563
14.0001925 13.9998129 13.9999203 14.0000782 14.0000011 14.0000378
14.0000012 13.9999627 13.9999437 13.9998646 14.0001345 14.0000563
14.0000224 14.0000000 13.9999766 14.0000045 13.9994238 14.0005909
13.9997547 14.0002444 13.9999863 14.0000614 14.0000003 13.9999349
13.9999958 13.9999815 14.0000167 14.0000071 14.0002406 14.0000008
13.9997586 14.0000014 13.9999863 14.0000614 14.0000003 13.9999349
13.9999421 13.9998789 14.0001215 14.0000509 13.9998379 13.9999997
14.0001633 14.0000025 13.9998822 14.0001176 13.9998908 14.0001076
13.9999958 13.9999815 14.0000167 14.0000071 13.9998379 13.9999997
14.0001633 14.0000025 13.9998545 14.0001451 14.0000511 13.9999526
13.9999992 13.9998879 14.0000009 14.0001106 14.0002406 14.0000008
13.9997586 14.0000014 13.9998822 14.0001175 13.9998908 14.0001076
13.9999992 13.9998879 14.0000009 14.0001106 13.9997504 13.9999949
14.0000011 14.0002499
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1061.29 TCPU 1058.90
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1217.03 TCPU 1214.45
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1225.67 TCPU 1223.08
NUMERICALLY INTEGRATED DENSITY 1792.0119152895
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1235.89 TCPU 1233.28
CYC 6 ETOT(AU) -3.703304414089E+04 DETOT -1.39E-05 tst 1.83E-09 PX 2.25E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1236.21 TCPU 1233.60
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1237.26 TCPU 1234.65
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1237.26 TCPU 1234.65
DIIS TEST: 0.18351E-05 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 4.400 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1237.55 TCPU 1234.95
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1238.35 TCPU 1235.74
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193287E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194434E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1238.35 TCPU 1235.74
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1238.43 TCPU 1235.82
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1238.52 TCPU 1235.91
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1238.52 TCPU 1235.91
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999963 14.0001006 14.0000001 13.9999085 14.0001521 13.9999792
14.0000234 13.9998540 14.0000015 14.0000007 13.9999990 14.0000002
14.0000509 13.9999451 14.0000678 13.9999306 14.0001521 13.9999792
14.0000234 13.9998540 14.0000195 14.0000009 13.9999811 14.0000006
14.0000407 13.9999595 13.9999620 14.0000352 13.9999994 13.9999699
14.0000001 14.0000312 14.0000016 14.0000007 13.9999990 14.0000002
14.0000407 13.9999595 13.9999620 14.0000352 14.0000002 13.9999848
13.9999980 14.0000150 13.9999697 14.0000220 13.9999793 14.0000316
14.0000509 13.9999451 14.0000678 13.9999306 13.9999994 13.9999699
14.0000001 14.0000312 13.9999697 14.0000220 13.9999793 14.0000316
13.9999008 13.9999998 14.0000993 14.0000037 13.9994361 14.0005648
14.0000507 13.9999508 13.9999862 13.9999048 14.0000011 14.0000929
14.0000516 13.9999901 14.0000122 13.9999551 14.0000016 13.9999973
14.0000010 14.0000000 13.9999862 13.9999048 14.0000011 14.0000929
13.9999086 14.0000212 13.9999812 14.0000913 14.0000625 14.0000004
13.9999381 13.9999991 14.0000018 13.9999961 14.0000256 13.9999717
14.0000516 13.9999901 14.0000122 13.9999551 14.0000625 14.0000004
13.9999381 13.9999991 14.0000734 13.9999271 13.9999680 14.0000279
14.0000012 14.0000130 14.0000000 13.9999862 14.0000016 13.9999973
14.0000010 14.0000000 14.0000018 13.9999961 14.0000256 13.9999717
14.0000012 14.0000130 14.0000000 13.9999862 13.9999246 13.9999871
14.0000143 14.0000738
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1238.55 TCPU 1235.94
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1394.15 TCPU 1391.33
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1402.95 TCPU 1400.13
NUMERICALLY INTEGRATED DENSITY 1792.0119149570
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1413.21 TCPU 1410.37
CYC 7 ETOT(AU) -3.703304415341E+04 DETOT -1.25E-05 tst 6.80E-10 PX 1.37E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1413.51 TCPU 1410.68
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1414.65 TCPU 1411.81
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1414.65 TCPU 1411.81
DIIS TEST: 0.18141E-06 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 5.134 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1414.94 TCPU 1412.10
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1415.72 TCPU 1412.88
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193474E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194702E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1415.72 TCPU 1412.88
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1415.80 TCPU 1412.96
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1415.90 TCPU 1413.06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1415.90 TCPU 1413.06
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999952 14.0000673 13.9999991 13.9999447 14.0000705 13.9999748
14.0000236 13.9999344 14.0000024 14.0000002 13.9999963 13.9999992
14.0000073 13.9999941 13.9999896 14.0000096 14.0000705 13.9999748
14.0000236 13.9999344 13.9999618 13.9999988 14.0000359 14.0000001
13.9999872 14.0000136 14.0000160 13.9999854 13.9999998 13.9999631
14.0000006 14.0000388 14.0000024 14.0000002 13.9999963 13.9999992
13.9999872 14.0000136 14.0000160 13.9999854 13.9999998 14.0000270
14.0000008 13.9999743 14.0000012 14.0000106 13.9999887 13.9999977
14.0000073 13.9999941 13.9999896 14.0000096 13.9999998 13.9999631
14.0000006 14.0000388 14.0000012 14.0000106 13.9999887 13.9999977
14.0000120 14.0000006 13.9999879 14.0000033 13.9995663 14.0004372
13.9999815 14.0000211 13.9999895 13.9999089 13.9999996 14.0000886
14.0000164 13.9999855 14.0000137 13.9999861 14.0000393 13.9999999
13.9999655 14.0000000 13.9999895 13.9999089 13.9999996 14.0000886
13.9999056 13.9999956 14.0000030 14.0000920 13.9999834 13.9999998
14.0000167 14.0000002 13.9999974 14.0000037 14.0000132 13.9999863
14.0000164 13.9999854 14.0000137 13.9999861 13.9999834 13.9999998
14.0000167 14.0000002 13.9999974 14.0000028 14.0000125 13.9999888
13.9999999 14.0000193 14.0000002 13.9999788 14.0000393 13.9999999
13.9999655 14.0000000 13.9999974 14.0000037 14.0000132 13.9999863
13.9999999 14.0000193 14.0000002 13.9999788 14.0000206 14.0000065
13.9999931 13.9999752
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1415.93 TCPU 1413.08
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1571.92 TCPU 1568.86
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1580.80 TCPU 1577.73
NUMERICALLY INTEGRATED DENSITY 1792.0119149372
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1591.01 TCPU 1587.92
CYC 8 ETOT(AU) -3.703304415457E+04 DETOT -1.16E-06 tst 6.34E-11 PX 2.75E-05
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1591.33 TCPU 1588.24
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1592.44 TCPU 1589.36
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1592.44 TCPU 1589.36
DIIS TEST: 0.37229E-07 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 5.867 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1592.74 TCPU 1589.65
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1593.55 TCPU 1590.46
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193546E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194820E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1593.55 TCPU 1590.46
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1593.63 TCPU 1590.54
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1593.72 TCPU 1590.64
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1593.72 TCPU 1590.64
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999945 14.0001052 13.9999993 13.9999064 14.0000792 13.9999863
14.0000146 13.9999261 14.0000079 14.0000003 13.9999913 13.9999995
13.9999770 14.0000230 13.9999896 14.0000085 14.0000792 13.9999863
14.0000146 13.9999261 13.9999870 14.0000003 14.0000123 13.9999999
14.0000008 13.9999992 13.9999998 14.0000003 13.9999993 13.9999682
14.0000004 14.0000328 14.0000079 14.0000003 13.9999913 13.9999995
14.0000008 13.9999992 13.9999998 14.0000003 14.0000000 13.9999854
14.0000000 14.0000151 13.9999873 13.9999852 14.0000145 14.0000131
13.9999770 14.0000230 13.9999896 14.0000085 13.9999993 13.9999682
14.0000004 14.0000328 13.9999873 13.9999852 14.0000145 14.0000131
13.9999968 14.0000002 14.0000031 14.0000041 13.9995609 14.0004388
13.9999766 14.0000250 13.9999897 13.9999578 14.0000003 14.0000401
13.9999990 13.9999964 14.0000041 14.0000045 14.0000252 13.9999993
13.9999785 14.0000003 13.9999897 13.9999578 14.0000003 14.0000401
13.9999453 14.0000148 13.9999866 14.0000525 13.9999993 14.0000002
14.0000008 14.0000000 13.9999875 14.0000121 13.9999986 13.9999994
13.9999990 13.9999964 14.0000041 14.0000045 13.9999993 14.0000002
14.0000008 14.0000000 14.0000029 13.9999971 13.9999965 14.0000033
14.0000002 13.9999926 14.0000001 14.0000060 14.0000252 13.9999993
13.9999785 14.0000003 13.9999875 14.0000121 13.9999986 13.9999994
14.0000002 13.9999926 14.0000001 14.0000060 13.9999910 13.9999933
14.0000061 14.0000072
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1593.75 TCPU 1590.66
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1749.44 TCPU 1746.15
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1758.43 TCPU 1755.13
NUMERICALLY INTEGRATED DENSITY 1792.0119149400
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1768.61 TCPU 1765.29
CYC 9 ETOT(AU) -3.703304415484E+04 DETOT -2.70E-07 tst 1.42E-11 PX 1.33E-05
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1768.92 TCPU 1765.61
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1770.07 TCPU 1766.76
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1770.07 TCPU 1766.76
DIIS TEST: 0.69304E-08 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 6.601 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1770.38 TCPU 1767.06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1771.15 TCPU 1767.83
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193574E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194862E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1771.15 TCPU 1767.83
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1771.23 TCPU 1767.91
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1771.32 TCPU 1768.01
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1771.32 TCPU 1768.01
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999948 14.0000913 13.9999992 13.9999200 14.0000783 13.9999719
14.0000283 13.9999266 14.0000054 14.0000000 13.9999937 13.9999995
13.9999904 14.0000102 13.9999990 13.9999997 14.0000783 13.9999719
14.0000283 13.9999266 13.9999759 13.9999999 14.0000233 14.0000000
14.0000039 13.9999962 13.9999970 14.0000032 13.9999996 13.9999724
14.0000004 14.0000290 14.0000054 14.0000000 13.9999937 13.9999995
14.0000039 13.9999962 13.9999970 14.0000032 14.0000000 13.9999985
13.9999999 14.0000023 13.9999901 14.0000011 13.9999989 14.0000099
13.9999904 14.0000102 13.9999990 13.9999997 13.9999996 13.9999724
14.0000004 14.0000290 13.9999901 14.0000010 13.9999989 14.0000099
13.9999907 14.0000004 14.0000092 14.0000037 13.9995523 14.0004488
13.9999739 14.0000280 13.9999894 13.9999423 14.0000001 14.0000555
13.9999996 13.9999983 14.0000018 14.0000039 14.0000287 13.9999994
13.9999751 14.0000003 13.9999894 13.9999423 14.0000001 14.0000555
13.9999308 14.0000008 13.9999994 14.0000669 14.0000033 14.0000000
13.9999969 14.0000000 13.9999887 14.0000114 14.0000008 13.9999976
13.9999996 13.9999983 14.0000018 14.0000039 14.0000033 14.0000000
13.9999969 14.0000000 14.0000050 13.9999953 14.0000045 13.9999949
14.0000001 14.0000086 14.0000001 13.9999900 14.0000287 13.9999994
13.9999751 14.0000003 13.9999887 14.0000114 14.0000008 13.9999976
14.0000001 14.0000086 14.0000002 13.9999900 13.9999771 14.0000075
13.9999922 14.0000202
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1771.35 TCPU 1768.03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1927.09 TCPU 1923.56
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1936.41 TCPU 1932.87
NUMERICALLY INTEGRATED DENSITY 1792.0119149474
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1946.61 TCPU 1943.06
CYC 10 ETOT(AU) -3.703304415476E+04 DETOT 8.15E-08 tst 2.08E-12 PX 6.89E-06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1946.92 TCPU 1943.36
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1948.07 TCPU 1944.52
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1948.07 TCPU 1944.52
DIIS TEST: 0.56863E-09 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 7.334 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1948.40 TCPU 1944.85
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1949.30 TCPU 1945.74
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193581E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194865E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 1949.30 TCPU 1945.74
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 1949.38 TCPU 1945.82
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 1949.48 TCPU 1945.92
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 1949.48 TCPU 1945.92
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000925 13.9999993 13.9999189 14.0000814 13.9999775
14.0000228 13.9999237 14.0000044 14.0000002 13.9999947 13.9999995
13.9999921 14.0000082 13.9999975 14.0000010 14.0000814 13.9999775
14.0000228 13.9999237 13.9999781 13.9999999 14.0000210 14.0000001
14.0000006 13.9999996 13.9999991 14.0000012 13.9999995 13.9999689
14.0000004 14.0000325 14.0000044 14.0000002 13.9999947 13.9999995
14.0000006 13.9999996 13.9999991 14.0000012 13.9999999 13.9999982
14.0000000 14.0000025 13.9999894 13.9999987 14.0000011 14.0000106
13.9999921 14.0000082 13.9999975 14.0000010 13.9999995 13.9999689
14.0000004 14.0000325 13.9999894 13.9999987 14.0000011 14.0000106
13.9999914 14.0000003 14.0000084 14.0000037 13.9995510 14.0004500
13.9999800 14.0000218 13.9999893 13.9999396 14.0000001 14.0000581
14.0000063 13.9999942 14.0000060 13.9999972 14.0000293 13.9999993
13.9999745 14.0000002 13.9999893 13.9999396 14.0000001 14.0000581
13.9999299 14.0000059 13.9999946 14.0000680 14.0000008 14.0000001
13.9999994 14.0000000 13.9999904 14.0000096 14.0000041 13.9999943
14.0000063 13.9999942 14.0000060 13.9999972 14.0000008 14.0000001
13.9999994 14.0000000 14.0000066 13.9999936 14.0000013 13.9999985
14.0000001 14.0000055 14.0000001 13.9999930 14.0000293 13.9999993
13.9999745 14.0000002 13.9999904 14.0000096 14.0000041 13.9999943
14.0000001 14.0000055 14.0000002 13.9999930 13.9999851 14.0000012
13.9999985 14.0000122
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1949.50 TCPU 1945.94
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2105.14 TCPU 2101.38
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2113.99 TCPU 2110.23
NUMERICALLY INTEGRATED DENSITY 1792.0119149499
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2124.24 TCPU 2120.46
CYC 11 ETOT(AU) -3.703304415466E+04 DETOT 9.96E-08 tst 6.08E-14 PX 1.16E-06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2124.54 TCPU 2120.76
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2125.76 TCPU 2121.98
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2125.76 TCPU 2121.98
DIIS TEST: 0.77494E-11 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 8.067 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2126.06 TCPU 2122.27
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2126.85 TCPU 2123.06
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193584E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194866E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2126.85 TCPU 2123.06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2126.93 TCPU 2123.14
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2127.02 TCPU 2123.24
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2127.02 TCPU 2123.24
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999190 14.0000816 13.9999771
14.0000231 13.9999234 14.0000049 14.0000002 13.9999942 13.9999995
13.9999924 14.0000079 13.9999979 14.0000007 14.0000816 13.9999771
14.0000231 13.9999234 13.9999784 13.9999998 14.0000206 14.0000000
14.0000014 13.9999988 13.9999997 14.0000005 13.9999995 13.9999692
14.0000004 14.0000321 14.0000049 14.0000002 13.9999942 13.9999995
14.0000014 13.9999988 13.9999997 14.0000005 14.0000000 13.9999983
14.0000000 14.0000024 13.9999900 13.9999982 14.0000017 14.0000101
13.9999924 14.0000079 13.9999979 14.0000007 13.9999995 13.9999692
14.0000004 14.0000321 13.9999900 13.9999982 14.0000017 14.0000101
13.9999917 14.0000004 14.0000083 14.0000038 13.9995513 14.0004499
13.9999795 14.0000225 13.9999894 13.9999398 14.0000001 14.0000579
14.0000051 13.9999950 14.0000052 13.9999984 14.0000287 13.9999994
13.9999752 14.0000002 13.9999894 13.9999398 14.0000001 14.0000579
13.9999297 14.0000054 13.9999949 14.0000681 14.0000010 14.0000000
13.9999990 14.0000000 13.9999900 14.0000100 14.0000033 13.9999951
14.0000051 13.9999950 14.0000052 13.9999984 14.0000010 14.0000000
13.9999990 13.9999999 14.0000061 13.9999941 14.0000012 13.9999984
14.0000002 14.0000052 14.0000001 13.9999933 14.0000287 13.9999994
13.9999752 14.0000002 13.9999900 14.0000100 14.0000033 13.9999951
14.0000002 14.0000053 14.0000001 13.9999933 13.9999857 14.0000017
13.9999981 14.0000118
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2127.05 TCPU 2123.26
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2282.62 TCPU 2278.62
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2291.46 TCPU 2287.45
NUMERICALLY INTEGRATED DENSITY 1792.0119149505
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2301.70 TCPU 2297.67
CYC 12 ETOT(AU) -3.703304415461E+04 DETOT 4.80E-08 tst 6.62E-14 PX 1.25E-06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2302.02 TCPU 2297.99
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2303.24 TCPU 2299.21
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2303.24 TCPU 2299.21
DIIS TEST: 0.28207E-11 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 8.801 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2303.53 TCPU 2299.50
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2304.32 TCPU 2300.29
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193585E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194866E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2304.32 TCPU 2300.29
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2304.40 TCPU 2300.37
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2304.50 TCPU 2300.47
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2304.50 TCPU 2300.47
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999190 14.0000815 13.9999772
14.0000231 13.9999237 14.0000049 14.0000002 13.9999942 13.9999995
13.9999922 14.0000081 13.9999976 14.0000009 14.0000815 13.9999772
14.0000231 13.9999237 13.9999784 14.0000000 14.0000209 14.0000001
14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693
14.0000004 14.0000320 14.0000049 14.0000002 13.9999942 13.9999995
14.0000012 13.9999991 13.9999994 14.0000009 13.9999999 13.9999982
14.0000000 14.0000025 13.9999896 13.9999984 14.0000013 14.0000103
13.9999922 14.0000081 13.9999976 14.0000009 13.9999995 13.9999693
14.0000004 14.0000320 13.9999896 13.9999984 14.0000013 14.0000103
13.9999915 14.0000003 14.0000082 14.0000036 13.9995512 14.0004497
13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000578
14.0000053 13.9999947 14.0000055 13.9999982 14.0000288 13.9999993
13.9999749 14.0000001 13.9999893 13.9999399 14.0000001 14.0000578
13.9999301 14.0000053 13.9999953 14.0000679 14.0000011 14.0000001
13.9999992 14.0000001 13.9999902 14.0000098 14.0000035 13.9999949
14.0000053 13.9999947 14.0000055 13.9999982 14.0000011 14.0000001
13.9999992 14.0000001 14.0000063 13.9999939 14.0000016 13.9999982
14.0000001 14.0000053 14.0000002 13.9999932 14.0000288 13.9999993
13.9999749 14.0000001 13.9999902 14.0000098 14.0000035 13.9999949
14.0000001 14.0000053 14.0000002 13.9999932 13.9999852 14.0000015
13.9999981 14.0000120
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2304.53 TCPU 2300.49
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2460.13 TCPU 2455.89
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2468.69 TCPU 2464.45
NUMERICALLY INTEGRATED DENSITY 1792.0119149506
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2478.88 TCPU 2474.61
CYC 13 ETOT(AU) -3.703304415460E+04 DETOT 9.27E-09 tst 3.07E-15 PX 2.80E-07
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2479.19 TCPU 2474.93
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2480.41 TCPU 2476.14
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2480.41 TCPU 2476.14
DIIS TEST: 0.73309E-12 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 9.534 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2480.70 TCPU 2476.43
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2481.50 TCPU 2477.23
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194866E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2481.50 TCPU 2477.23
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2481.58 TCPU 2477.31
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2481.67 TCPU 2477.40
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2481.67 TCPU 2477.40
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999189 14.0000814 13.9999771
14.0000230 13.9999236 14.0000049 14.0000002 13.9999943 13.9999995
13.9999922 14.0000081 13.9999977 14.0000009 14.0000814 13.9999771
14.0000230 13.9999236 13.9999782 13.9999999 14.0000208 14.0000000
14.0000011 13.9999991 13.9999993 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995
14.0000011 13.9999991 13.9999993 14.0000009 14.0000000 13.9999982
14.0000000 14.0000025 13.9999897 13.9999985 14.0000014 14.0000103
13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 13.9999897 13.9999985 14.0000014 14.0000103
13.9999916 14.0000004 14.0000084 14.0000038 13.9995513 14.0004499
13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000578
14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999994
13.9999750 14.0000002 13.9999894 13.9999399 14.0000001 14.0000578
13.9999300 14.0000053 13.9999950 14.0000678 14.0000010 14.0000001
13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949
14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001
13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999982
14.0000002 14.0000054 14.0000001 13.9999932 14.0000289 13.9999994
13.9999750 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949
14.0000002 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016
13.9999982 14.0000122
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2481.70 TCPU 2477.43
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2637.59 TCPU 2633.11
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2646.14 TCPU 2641.65
NUMERICALLY INTEGRATED DENSITY 1792.0119149506
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2656.33 TCPU 2651.82
CYC 14 ETOT(AU) -3.703304415461E+04 DETOT -8.51E-10 tst 1.70E-16 PX 4.48E-08
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2656.63 TCPU 2652.13
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2657.91 TCPU 2653.41
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2657.91 TCPU 2653.41
DIIS TEST: 0.26360E-12 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2658.21 TCPU 2653.71
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2659.02 TCPU 2654.52
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2659.02 TCPU 2654.52
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2659.11 TCPU 2654.60
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2659.20 TCPU 2654.69
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2659.20 TCPU 2654.69
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772
14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995
13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772
14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000
14.0000012 13.9999991 13.9999994 14.0000008 13.9999995 13.9999692
14.0000004 14.0000321 14.0000048 14.0000002 13.9999943 13.9999995
14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982
14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103
13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999692
14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103
13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498
13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579
14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993
13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579
13.9999300 14.0000055 13.9999950 14.0000679 14.0000010 14.0000001
13.9999992 14.0000000 13.9999902 14.0000099 14.0000035 13.9999949
14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001
13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983
14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993
13.9999749 14.0000002 13.9999902 14.0000099 14.0000035 13.9999949
14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016
13.9999981 14.0000121
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2659.23 TCPU 2654.72
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2814.88 TCPU 2810.16
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2823.66 TCPU 2818.93
NUMERICALLY INTEGRATED DENSITY 1792.0119149506
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2833.86 TCPU 2829.11
CYC 15 ETOT(AU) -3.703304415461E+04 DETOT -1.75E-09 tst 8.79E-17 PX 4.40E-08
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2834.18 TCPU 2829.44
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2835.45 TCPU 2830.70
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2835.45 TCPU 2830.70
DIIS TEST: 0.94917E-14 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 15 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 11.001 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2835.74 TCPU 2831.00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2836.55 TCPU 2831.80
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 2836.55 TCPU 2831.81
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 2836.63 TCPU 2831.89
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 2836.73 TCPU 2831.98
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 2836.73 TCPU 2831.98
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772
14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995
13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772
14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000
14.0000012 13.9999991 13.9999994 14.0000008 13.9999995 13.9999693
14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995
14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982
14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103
13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103
13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498
13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579
14.0000054 13.9999947 14.0000054 13.9999981 14.0000289 13.9999993
13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579
13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001
13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949
14.0000054 13.9999947 14.0000054 13.9999981 14.0000010 14.0000001
13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983
14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993
13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949
14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016
13.9999981 14.0000121
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2836.75 TCPU 2832.00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2992.35 TCPU 2987.41
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3001.17 TCPU 2996.22
NUMERICALLY INTEGRATED DENSITY 1792.0119149506
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3011.37 TCPU 3006.40
CYC 16 ETOT(AU) -3.703304415461E+04 DETOT -1.07E-09 tst 3.62E-17 PX 2.89E-08
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3011.69 TCPU 3006.72
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3012.93 TCPU 3007.96
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3012.93 TCPU 3007.96
DIIS TEST: 0.25562E-15 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 14 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3013.22 TCPU 3008.25
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3014.02 TCPU 3009.05
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 3014.02 TCPU 3009.05
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 3014.10 TCPU 3009.13
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 3014.19 TCPU 3009.22
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 3014.20 TCPU 3009.22
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772
14.0000231 13.9999236 14.0000049 14.0000002 13.9999943 13.9999995
13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772
14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000
14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995
14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982
14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103
13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103
13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498
13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579
14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993
13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579
13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001
13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949
14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001
13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983
14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993
13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949
14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016
13.9999981 14.0000121
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3014.22 TCPU 3009.25
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3169.87 TCPU 3164.69
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3178.47 TCPU 3173.28
NUMERICALLY INTEGRATED DENSITY 1792.0119149506
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3188.67 TCPU 3183.46
CYC 17 ETOT(AU) -3.703304415461E+04 DETOT -1.67E-10 tst 4.57E-19 PX 3.42E-09
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3188.99 TCPU 3183.78
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3190.23 TCPU 3185.02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3190.23 TCPU 3185.02
DIIS TEST: 0.18109E-15 AT SCF CYCLE 17 - DIIS ACTIVE - HISTORY: 14 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3190.52 TCPU 3185.31
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3191.32 TCPU 3186.11
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 3191.32 TCPU 3186.11
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 3191.40 TCPU 3186.19
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 3191.50 TCPU 3186.29
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 3191.50 TCPU 3186.29
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772
14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995
13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772
14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000
14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995
14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982
14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103
13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103
13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498
13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579
14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993
13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579
13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001
13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949
14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001
13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983
14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993
13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949
14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016
13.9999981 14.0000121
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3191.52 TCPU 3186.31
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3347.06 TCPU 3341.64
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3356.00 TCPU 3350.58
NUMERICALLY INTEGRATED DENSITY 1792.0119149506
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3366.18 TCPU 3360.74
CYC 18 ETOT(AU) -3.703304415461E+04 DETOT 1.46E-11 tst 6.42E-20 PX 7.82E-10
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3366.50 TCPU 3361.06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3367.77 TCPU 3362.32
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3367.77 TCPU 3362.32
DIIS TEST: 0.59483E-16 AT SCF CYCLE 18 - DIIS ACTIVE - HISTORY: 14 CYCLES
MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3368.06 TCPU 3362.62
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3368.85 TCPU 3363.40
INSULATING STATE
TOP OF VALENCE BANDS - BAND 896; K 1; EIG -1.8193586E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 897; K 1; EIG -1.0194867E-01 AU
DIRECT ENERGY BAND GAP: 2.1766 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FERMI TELAPSE 3368.85 TCPU 3363.40
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PDIG TELAPSE 3368.93 TCPU 3363.49
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_PROT TELAPSE 3369.03 TCPU 3363.58
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_KSPA TELAPSE 3369.03 TCPU 3363.58
CHARGE NORMALIZATION FACTOR 1.00000000
TOTAL ATOMIC CHARGES:
13.9999949 14.0000924 13.9999993 13.9999189 14.0000815 13.9999772
14.0000231 13.9999236 14.0000048 14.0000002 13.9999943 13.9999995
13.9999922 14.0000081 13.9999977 14.0000009 14.0000815 13.9999772
14.0000231 13.9999236 13.9999783 13.9999999 14.0000208 14.0000000
14.0000012 13.9999991 13.9999994 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 14.0000049 14.0000002 13.9999943 13.9999995
14.0000012 13.9999991 13.9999994 14.0000009 14.0000000 13.9999982
14.0000000 14.0000025 13.9999897 13.9999984 14.0000014 14.0000103
13.9999922 14.0000081 13.9999977 14.0000009 13.9999995 13.9999693
14.0000004 14.0000321 13.9999897 13.9999984 14.0000014 14.0000103
13.9999916 14.0000003 14.0000083 14.0000037 13.9995512 14.0004498
13.9999795 14.0000224 13.9999893 13.9999399 14.0000001 14.0000579
14.0000054 13.9999947 14.0000055 13.9999981 14.0000289 13.9999993
13.9999749 14.0000002 13.9999893 13.9999399 14.0000001 14.0000579
13.9999300 14.0000054 13.9999950 14.0000679 14.0000010 14.0000001
13.9999991 14.0000000 13.9999902 14.0000098 14.0000035 13.9999949
14.0000054 13.9999947 14.0000055 13.9999981 14.0000010 14.0000001
13.9999991 14.0000000 14.0000063 13.9999939 14.0000014 13.9999983
14.0000001 14.0000054 14.0000001 13.9999932 14.0000289 13.9999993
13.9999749 14.0000002 13.9999902 14.0000098 14.0000035 13.9999949
14.0000001 14.0000054 14.0000001 13.9999932 13.9999853 14.0000016
13.9999981 14.0000121
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3369.05 TCPU 3363.60
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3524.78 TCPU 3519.13
+++ ENERGIES IN A.U. +++
::: EXT EL-POLE -4.3408743253600E+04
::: EXT EL-SPHEROPOLE 3.8407417522904E+02
::: BIELET ZONE E-E 5.3508567374750E+04
::: TOTAL E-E 1.0483898296379E+04
::: TOTAL E-N + N-E -7.5846187250147E+04
::: TOTAL N-N -6.5622547764565E+03
::: KINETIC ENERGY 3.6906013051790E+04
::: PSEUDO TOTAL ENERGY -3.5018530678434E+04
::: VIRIAL COEFFICIENT 1.0262425352385E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3533.94 TCPU 3528.28
NUMERICALLY INTEGRATED DENSITY 1792.0119149506
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3544.23 TCPU 3538.56
CYC 19 ETOT(AU) -3.703304415461E+04 DETOT -9.46E-11 tst 2.63E-20 PX 7.82E-10
== SCF ENDED - CONVERGENCE ON ENERGY E(AU) -3.7033044154608E+04 CYCLES 19
ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR
TOTAL ENERGY(DFT)(AU)( 19) -3.7033044154608E+04 DE-9.5E-11 tester 2.6E-20
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 3544.29 TCPU 3538.62
*******************************************************************************
* FORCE CALCULATION *
*******************************************************************************
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 3577.11 TCPU 3571.39
INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 68539968
INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 10419200
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 4221.16 TCPU 4214.60
CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL)
ATOM X Y Z
1 14 3.229012203716E-05 -2.052726358571E-03 -2.052726367395E-03
2 14 -3.536965365769E-05 5.687980102276E-05 5.687994656038E-05
3 14 -4.763729233304E-08 6.649418432488E-06 6.649505512796E-06
4 14 3.487986944846E-05 5.636268966376E-05 5.636267359545E-05
5 14 4.749970269424E-05 -8.874802378589E-05 4.404540143883E-05
6 14 -8.838085907431E-07 4.822860741729E-06 1.397488787663E-06
7 14 9.054700787839E-07 1.335794439103E-06 4.757090227514E-06
8 14 -4.773169963207E-05 4.462308351338E-05 -8.860447730985E-05
9 14 5.337100882886E-06 -2.429017784666E-05 1.243182485483E-06
10 14 -7.647168461661E-08 5.716433127793E-06 5.638413661413E-06
11 14 -5.405569816652E-06 1.242098189858E-06 -2.431611153120E-05
12 14 -2.342514560105E-08 5.700480835369E-06 5.685945978828E-06
13 14 1.284066012175E-05 -5.353865696317E-05 9.350277328378E-06
14 14 -1.213687605783E-05 9.101437889514E-06 -5.361858616315E-05
15 14 1.941074018741E-06 2.838382215598E-06 3.732585729499E-06
16 14 -1.930013098672E-06 3.763010253621E-06 2.865940437219E-06
17 14 4.749960213127E-05 4.404509816736E-05 -8.874820371152E-05
18 14 -8.837546893181E-07 1.397441468903E-06 4.822900024529E-06
19 14 9.055413759257E-07 4.757056018767E-06 1.335723083612E-06
20 14 -4.773172147943E-05 -8.860437072356E-05 4.462306800312E-05
21 14 3.308527075127E-06 -2.083770106895E-06 -2.083846347076E-06
22 14 -4.308146253629E-08 9.136723163744E-07 9.136215606970E-07
23 14 -3.264953966339E-06 -2.121181695708E-06 -2.121144493217E-06
24 14 -7.423135145457E-08 3.325115015301E-06 3.325442940239E-06
25 14 6.846998180321E-06 -1.195831784102E-06 -2.040035226976E-06
26 14 -6.916766859905E-06 -1.974848091335E-06 -1.192804351652E-06
27 14 2.445516236182E-07 1.694514104256E-06 1.345270164543E-06
28 14 -2.268273558426E-07 1.398991682888E-06 1.636087273479E-06
29 14 9.488302188387E-08 -3.323101091635E-06 -3.224894882581E-06
30 14 -1.247679841665E-07 3.648445060234E-07 3.430969141904E-06
31 14 7.350022174224E-09 1.492823409721E-06 1.360468811745E-06
32 14 6.103345551178E-08 3.451556715661E-06 5.920838246631E-07
33 14 5.337030706556E-06 1.243042002441E-06 -2.429009799698E-05
34 14 -7.651236239026E-08 5.638447955536E-06 5.716575859384E-06
35 14 -5.405729099350E-06 -2.431633843636E-05 1.241996206547E-06
36 14 -2.356001360670E-08 5.685848953441E-06 5.700499844830E-06
37 14 6.847069330185E-06 -2.040004666096E-06 -1.195757805383E-06
38 14 -6.916691621117E-06 -1.192763185387E-06 -1.974815741740E-06
39 14 2.446529512867E-07 1.345132761732E-06 1.694445863842E-06
40 14 -2.262923667340E-07 1.636298160843E-06 1.399174634459E-06
41 14 -1.674296334908E-08 -4.119603661201E-06 -4.119542685976E-06
42 14 -3.309888272351E-07 1.539141109841E-06 1.538972807025E-06
43 14 -1.548399386486E-08 1.140634784735E-06 1.140546568412E-06
44 14 2.980906363970E-07 1.453532595286E-06 1.453683646124E-06
45 14 5.639219381459E-06 -3.152922471550E-06 5.378539613687E-08
46 14 8.682261087856E-08 1.344204495601E-06 1.701857591047E-06
47 14 -1.933649090846E-07 1.697452905791E-06 1.237258862918E-06
48 14 -5.710345990728E-06 6.365790783391E-09 -3.097493329385E-06
49 14 1.284081251741E-05 9.350443428468E-06 -5.353864053288E-05
50 14 -1.213690428947E-05 -5.361873935006E-05 9.101257475275E-06
51 14 1.941178839893E-06 3.732690310621E-06 2.838311319975E-06
52 14 -1.929995302907E-06 2.866013697728E-06 3.763131866341E-06
53 14 9.463103156637E-08 -3.224895927634E-06 -3.323242204145E-06
54 14 -1.244216680796E-07 3.430868074084E-06 3.647253005168E-07
55 14 7.348091385362E-09 1.360426663100E-06 1.492624695704E-06
56 14 6.101999061592E-08 5.921174142942E-07 3.451688561973E-06
57 14 5.639426812198E-06 5.386843837663E-08 -3.152860166722E-06
58 14 8.657143961421E-08 1.701673855409E-06 1.343473811838E-06
59 14 -1.933506166285E-07 1.237122374431E-06 1.697776245368E-06
60 14 -5.710438757744E-06 -3.097691573473E-06 6.262290463965E-09
61 14 5.935374336269E-06 -1.897946112273E-06 -1.897843492249E-06
62 14 3.447459048789E-08 3.504912492791E-06 3.505059301023E-06
63 14 -5.979333096651E-06 -1.920577942460E-06 -1.920589392412E-06
64 14 1.321145024491E-07 6.442056372791E-07 6.438619983840E-07
65 14 6.381917790444E-04 8.246202531415E-04 8.246202303364E-04
66 14 -6.669800591439E-04 8.456712727785E-04 8.456712459244E-04
67 14 1.399333534347E-05 5.684806205801E-06 5.684790385698E-06
68 14 -1.375814400650E-05 5.407400927970E-06 5.407416517417E-06
69 14 -2.387799634879E-06 1.842256619542E-04 1.808421279816E-04
70 14 -1.271840558870E-06 -8.791578223560E-06 -6.497648494131E-06
71 14 1.052487672015E-08 -4.001268032131E-07 -5.109527520530E-07
72 14 1.345878145431E-06 -6.613304084857E-06 -8.891940910249E-06
73 14 9.364254310406E-06 3.644317049178E-05 1.004227478649E-05
74 14 1.259937696409E-06 -3.437844030979E-06 -1.652964416093E-06
75 14 -1.159430281316E-06 -1.666315264828E-06 -3.521031818443E-06
76 14 -9.054232163107E-06 9.856963604449E-06 3.665128666852E-05
77 14 -4.520999615426E-06 2.253633227012E-05 -3.830506180330E-06
78 14 4.611904808050E-08 -7.637841682839E-06 -7.493841140127E-06
79 14 4.401364118722E-06 -3.595548193180E-06 2.266333020817E-05
80 14 -3.280225291391E-08 -7.184087392531E-06 -7.047982047557E-06
81 14 -2.387725483471E-06 1.808419681483E-04 1.842255709382E-04
82 14 -1.271858407620E-06 -6.497776349475E-06 -8.791673632824E-06
83 14 1.054483533824E-08 -5.109774373901E-07 -4.000555396755E-07
84 14 1.345860892565E-06 -8.891887548823E-06 -6.613321717308E-06
85 14 -1.037531299249E-05 4.452984025682E-07 4.452156337764E-07
86 14 3.020482481615E-07 -1.091264120959E-06 -1.091305637006E-06
87 14 -3.149815964174E-07 -1.049182529439E-06 -1.049223171345E-06
88 14 1.059894885073E-05 2.831380500395E-07 2.832573650355E-07
89 14 -3.506811958515E-06 1.269878334764E-06 3.125545857472E-06
90 14 4.004081077813E-08 -1.405272794973E-06 -1.374519645603E-06
91 14 3.531299912429E-06 3.101238283759E-06 1.173244197794E-06
92 14 6.040865044299E-08 -2.180355104797E-06 -2.140793734340E-06
93 14 -9.293499753538E-06 1.666087424662E-06 3.871353050633E-06
94 14 9.210723396553E-06 3.917582854259E-06 1.727456302697E-06
95 14 -2.823687571540E-07 -3.776792197041E-07 -1.870758491451E-06
96 14 2.645484645139E-07 -1.940929102783E-06 -6.846856829834E-07
97 14 9.364383323999E-06 1.004237406457E-05 3.644318667284E-05
98 14 1.260013568240E-06 -1.652950801262E-06 -3.437908859871E-06
99 14 -1.159261115142E-06 -3.520828283143E-06 -1.666381655258E-06
100 14 -9.054364363737E-06 3.665130504582E-05 9.856873526282E-06
101 14 -3.506775010098E-06 3.125547011762E-06 1.269804379311E-06
102 14 4.000305448004E-08 -1.374516577446E-06 -1.405278387447E-06
103 14 3.531332764345E-06 1.173160378953E-06 3.101269554190E-06
104 14 6.045240844021E-08 -2.140700357089E-06 -2.180225998072E-06
105 14 -4.748296222101E-06 1.880227190287E-06 1.879992133191E-06
106 14 4.707867500731E-06 1.854941413415E-06 1.854939895740E-06
107 14 2.678670731219E-07 -1.411292358715E-06 -1.411361069469E-06
108 14 -2.342380505116E-07 -1.398496638078E-06 -1.398531189689E-06
109 14 5.017782012118E-08 7.504595512242E-07 7.206688921180E-07
110 14 3.151331460782E-07 -7.169990331457E-07 -2.521147332013E-06
111 14 1.162464574600E-08 -1.673436416549E-06 -1.642629869097E-06
112 14 -2.628444559782E-07 -2.444430917237E-06 -9.673725922053E-07
113 14 -4.520989896534E-06 -3.830509108155E-06 2.253645676564E-05
114 14 4.600555530976E-08 -7.493824260796E-06 -7.637811168248E-06
115 14 4.401231474604E-06 2.266332017409E-05 -3.595664125098E-06
116 14 -3.273750337485E-08 -7.047976192703E-06 -7.184010524686E-06
117 14 -9.293496590179E-06 3.871290257529E-06 1.666124600869E-06
118 14 9.210870147781E-06 1.727476702388E-06 3.917588896904E-06
119 14 -2.823110246686E-07 -1.870830385692E-06 -3.777815731076E-07
120 14 2.644418989842E-07 -6.847039396018E-07 -1.940942245015E-06
121 14 5.014928761149E-08 7.206277714555E-07 7.504785437685E-07
122 14 3.149844557682E-07 -2.521222586704E-06 -7.171442691079E-07
123 14 1.131047167036E-08 -1.642909308902E-06 -1.673629820786E-06
124 14 -2.628772103330E-07 -9.672489559749E-07 -2.444380772348E-06
125 14 -8.901368436953E-06 1.834009792923E-06 1.834026400971E-06
126 14 3.642874488174E-07 -2.194809204656E-06 -2.194716331391E-06
127 14 -4.356347187429E-07 -2.167378222229E-06 -2.167296307309E-06
128 14 9.016400962958E-06 1.868000552796E-06 1.867959332102E-06
RESULTANT FORCE 3.818593119660E-13 2.994033799640E-12 -1.394262513061E-12
SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE)
1 3.2416999E-05 2 -2.0607921E-03 3 -2.0607921E-03 4 -3.5254472E-05
5 4.0877856E-05 6 4.0878002E-05 7 -7.2365760E-08 8 -9.2273229E-06
9 -9.2272344E-06 10 3.4995114E-05 11 4.0611886E-05 12 4.0611872E-05
13 4.7949509E-05 14 -1.0475867E-04 15 2.8573477E-05 16 -2.4045959E-07
17 -1.1660265E-05 18 -1.4015608E-05 19 1.5542185E-06 20 -1.5257682E-05
21 -1.0757510E-05 22 -4.7272287E-05 23 2.8082974E-05 24 -1.0459655E-04
25 5.6234339E-06 26 -4.0884225E-05 27 -1.5247471E-05 28 2.3442686E-07
29 -1.1095756E-05 30 -1.0962328E-05 31 -5.1154016E-06 32 -1.5683605E-05
33 -4.1137890E-05 34 2.4598237E-07 35 -1.1340672E-05 36 -1.1359912E-05
37 1.3168007E-05 38 -7.0935003E-05 39 -7.7780394E-06 40 -1.1803834E-05
41 -8.6403025E-06 42 -7.1090411E-05 43 2.2322703E-06 44 -1.5007137E-05
45 -1.4112391E-05 46 -1.6362173E-06 47 -1.4211790E-05 48 -1.5108343E-05
49 4.8000880E-05 50 2.6123879E-05 51 -1.0726974E-04 52 -1.6749786E-07
53 -1.6480772E-05 54 -1.4245063E-05 55 1.6284575E-06 56 -1.3256294E-05
57 -1.7878295E-05 58 -4.7218450E-05 59 -1.0717113E-04 60 2.5444212E-05
61 3.6204990E-06 62 -2.1244134E-05 63 -2.1243755E-05 64 2.8711417E-07
65 -1.8432065E-05 66 -1.8431658E-05 67 -2.9473427E-06 68 -2.1656052E-05
69 -2.1655553E-05 70 2.3047834E-07 71 -1.6390874E-05 72 -1.6390077E-05
73 7.1874518E-06 74 -2.1092084E-05 75 -2.1939900E-05 76 -6.5734950E-06
77 -2.2080691E-05 78 -2.1302579E-05 79 5.5842321E-07 80 -1.8610757E-05
81 -1.8961854E-05 82 9.0249789E-08 83 -1.9092940E-05 84 -1.8858266E-05
85 4.1448794E-07 86 -2.4030715E-05 87 -2.3933272E-05 88 1.9792722E-07
89 -2.0567974E-05 90 -1.7486519E-05 91 3.3275457E-07 92 -1.9645155E-05
93 -1.9747019E-05 94 3.9016521E-07 95 -1.7879828E-05 96 -2.0724033E-05
97 5.6979438E-06 98 -2.0287165E-05 99 -4.5953842E-05 100 3.1597883E-07
101 -1.6083126E-05 102 -1.6274278E-05 103 -5.0384334E-06 104 -4.6370546E-05
105 -2.0946912E-05 106 3.1843637E-07 107 -1.6707062E-05 108 -1.6690702E-05
109 7.2301936E-06 110 -2.4657845E-05 111 -2.3807166E-05 112 -6.5299274E-06
113 -2.4078380E-05 114 -2.4853610E-05 115 5.9857468E-07 116 -2.1795307E-05
117 -2.1441495E-05 118 1.3172487E-07 119 -2.1748774E-05 120 -2.1980724E-05
121 3.4398062E-07 122 -2.7786227E-05 123 -2.7782284E-05 124 3.1889807E-08
125 -2.2415916E-05 126 -2.2412158E-05 127 3.4961812E-07 128 -2.3078943E-05
129 -2.3075060E-05 130 6.6919138E-07 131 -2.3037322E-05 132 -2.3033152E-05
133 6.0504138E-06 134 -2.7947349E-05 135 -2.4717314E-05 136 5.3760459E-07
137 -2.3761652E-05 138 -2.3358838E-05 139 2.6228945E-07 140 -2.3697795E-05
141 -2.4112918E-05 142 -5.2858073E-06 143 -2.5693812E-05 144 -2.8774229E-05
145 1.3315904E-05 146 -1.6613986E-05 147 -7.9895574E-05 148 -1.1651781E-05
149 -8.0197184E-05 150 -1.7873236E-05 151 2.3670719E-06 152 -2.3509389E-05
153 -2.4407352E-05 154 -1.4985438E-06 155 -2.4689074E-05 156 -2.3795531E-05
157 5.1968622E-07 158 -3.1147477E-05 159 -3.1244177E-05 160 3.0613437E-07
161 -2.4864998E-05 162 -2.7950778E-05 163 4.4296888E-07 164 -2.7287887E-05
165 -2.7195480E-05 166 5.0312242E-07 167 -2.8437916E-05 168 -2.5597986E-05
169 6.1277135E-06 170 -2.9377695E-05 171 -3.2606914E-05 172 6.2225774E-07
173 -2.8134887E-05 174 -2.8541110E-05 175 3.4926837E-07 176 -2.9007632E-05
177 -2.8594934E-05 178 -5.2031395E-06 179 -3.3797694E-05 180 -3.0716307E-05
181 6.4521730E-06 182 -3.3089762E-05 183 -3.3089651E-05 184 6.0376818E-07
185 -2.8143745E-05 186 -2.8143587E-05 187 -5.4469046E-06 188 -3.4040511E-05
189 -3.4040510E-05 190 6.2765042E-07 191 -3.1983559E-05 192 -3.1983893E-05
193 6.4374123E-04 194 7.9800252E-04 195 7.9800251E-04 196 -6.6161357E-04
197 8.3199148E-04 198 8.3199146E-04 199 1.4160231E-05 200 -1.3229258E-06
201 -1.3229350E-06 202 -1.3587486E-05 203 -1.6245013E-06 204 -1.6244790E-06
205 -2.3495646E-06 206 1.7867550E-04 207 1.7526342E-04 208 -1.2641927E-06
209 -1.2944071E-05 210 -1.0688284E-05 211 7.3850000E-09 212 -4.7044613E-06
213 -4.8351983E-06 214 1.3547390E-06 215 -1.1056139E-05 216 -1.3376271E-05
217 9.4700928E-06 218 3.2190769E-05 219 5.4882653E-06 220 1.4648581E-06
221 -7.4671147E-06 222 -6.2140559E-06 223 -9.4984450E-07 224 -5.8185358E-06
225 -8.2158249E-06 226 -8.9382904E-06 227 5.7041770E-06 228 3.2184420E-05
229 -4.5344053E-06 230 1.8618021E-05 231 -8.0673275E-06 232 -1.1640511E-08
233 -1.1487692E-05 234 -1.1926879E-05 235 4.3875862E-06 236 -7.6364566E-06
237 1.8295493E-05 238 -2.0561023E-09 239 -1.1419653E-05 240 -1.1346450E-05
241 -2.3819431E-06 242 1.7835571E-04 243 1.8171232E-04 244 -1.3052427E-06
245 -7.1733408E-06 246 -9.4834203E-06 247 -3.7358937E-08 248 -1.2780621E-06
249 -1.2075261E-06 250 1.3122063E-06 251 -9.7823988E-06 252 -7.5181397E-06
253 -1.0514307E-05 254 -5.6217707E-07 255 -5.5085142E-07 256 4.1988223E-08
257 -2.1301539E-06 258 -2.1185200E-06 259 -5.8150913E-07 260 -2.1388986E-06
261 -2.1269834E-06 262 1.0453643E-05 263 -8.4284707E-07 264 -8.3047570E-07
265 -3.5671253E-06 266 1.3512238E-07 267 2.0269937E-06 268 -6.6574537E-08
269 -2.5714893E-06 270 -2.4792407E-06 271 3.4697736E-06 272 1.9269295E-06
273 3.6598143E-08 274 4.6085575E-08 275 -3.3747145E-06 276 -3.3221499E-06
277 -9.4392106E-06 278 4.3120922E-07 279 2.6816798E-06 280 9.0615045E-06
281 2.7280763E-06 282 5.8422956E-07 283 -3.0379682E-07 284 -1.5503268E-06
285 -3.0506532E-06 286 2.4225047E-07 287 -3.1855280E-06 288 -1.9400788E-06
289 9.4953843E-06 290 8.8883672E-06 291 3.5720272E-05 292 1.5684554E-06
293 -2.7087829E-06 294 -3.6485934E-06 295 -8.3899438E-07 296 -4.7004414E-06
297 -1.9704975E-06 298 -8.9032921E-06 299 3.6017781E-05 300 9.6875637E-06
301 -3.5777649E-06 302 3.1869828E-06 303 1.2953100E-06 304 -9.8480306E-08
305 -1.2784984E-06 306 -1.3818346E-06 307 3.4581279E-06 308 1.2694764E-06
309 3.1597506E-06 310 5.6881235E-08 311 -2.0608821E-06 312 -2.1016312E-06
313 -4.8528716E-06 314 1.9587909E-06 315 1.9564427E-06 316 4.6000292E-06
317 2.0200363E-06 318 2.0178224E-06 319 2.6961195E-07 320 -1.2290556E-06
321 -1.2314413E-06 322 -2.3173325E-07 323 -1.2759327E-06 324 -1.2783998E-06
325 4.8179888E-08 326 8.6337539E-07 327 8.3025253E-07 328 3.2300178E-07
329 -5.9759280E-07 330 -2.4554865E-06 331 2.9166028E-08 332 -1.6159341E-06
333 -1.6919246E-06 334 -2.5198103E-07 335 -2.5086798E-06 336 -1.0985178E-06
337 -4.6660480E-06 338 -4.1022290E-06 339 2.3105189E-05 340 -2.6092572E-07
341 -8.1773587E-06 342 -6.5328485E-06 343 4.2393523E-06 344 2.2511655E-05
345 -2.8226707E-06 346 -3.5997348E-08 347 -6.6091308E-06 348 -6.7837022E-06
349 -9.7116806E-06 350 4.2199192E-06 351 1.8690029E-06 352 8.7689304E-06
353 2.3742393E-06 354 4.4087458E-06 355 -3.1227422E-07 356 -1.1681284E-06
357 3.4633384E-07 358 2.3078586E-07 359 -4.7930214E-08 360 -1.2707693E-06
361 3.2598126E-08 362 1.4480150E-06 363 1.4363329E-06 364 3.2369575E-07
365 -1.8295748E-06 366 7.3320614E-08 367 5.0343793E-08 368 -1.2026382E-06
369 -9.6102331E-07 370 -2.4489285E-07 371 -7.1751368E-07 372 -2.0387341E-06
373 -1.0291026E-05 374 2.3083088E-06 375 2.3082846E-06 376 -3.2056437E-06
377 -1.6698338E-06 378 -1.6697746E-06 379 -6.6835985E-06 380 -2.8534437E-06
381 -2.8533566E-06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 4248.15 TCPU 4241.55
EIGENVECTORS IN FORTRAN UNIT 8
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 4254.18 TCPU 4247.56
EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 14:55:59.0
NODE 0 CPU TIME = 4247.558
TOTAL CPU TIME = 305760.512
------------------------------------------------------
MPPcrystal finished normally
------------------------------------------------------
SCF wavefunction fort.9 saved as /homeappl/home/anttikar/work/test/supercell-001.w
Temporary directory /tmp/anttikar/CRY_32362 removed from node c832
Temporary directory /tmp/anttikar/CRY_32362 removed from node c837
Temporary directory /tmp/anttikar/CRY_32362 removed from node c831
Date: 2018-06-10 14:56:01