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Date: 2018-06-10 13:56:01
Running on: compute-0-0
Temporary directory: /chemtemp/CRY_9310
Executable: /share/apps/chem/crystal/c17/bin/v1_0_2/Pcrystal
Output: /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.o
Input data crystal.d12
NaCl at the PBE0/SVP level of theory
CRYSTAL
0 0 0
225
5.56981957
2
11 0.0 0.0 0.0
17 0.5 0.5 0.5
FREQCALC
NUMDERIV
2
INTENS
INTCPHF
ENDINTCPHF
ENDFREQ
END
11 5
0 0 5 2.0 1.0
4098.2003908 -.58535911879E-02
616.49374031 -.43647161872E-01
139.96644001 -.19431465884
39.073441051 -.48685065731
11.929847205 -.41881705137
0 0 3 2.0 1.0
20.659966030 .85949689854E-01
1.9838860978 -.56359144041
.64836323942 -.51954009048
0 0 1 1.0 1.0
0.32 1.0000000000
0 1 1 0.0 1.0
0.16 1.0 1.0
0 2 5 6.0 1.0
75.401862017 .154353625324E-01
17.274818978 .997382931840E-01
5.1842347425 .312095939659
1.6601211973 .492956748074
.51232528958 .324203983180
17 7
0 0 5 2.0 1.0
10449.827566 0.19708362484E-02
1571.7365221 0.14754727977E-01
357.12065523 0.66679112875E-01
100.25185935 0.17228924084
30.812727554 0.15883786100
0 0 3 2.0 1.0
51.923789434 -0.10009298909
5.7045760975 0.60841752753
2.3508376809 0.54352153355
0 0 1 2.0 1.0
0.49731621872 1.0000000000
0 1 1 0.0 1.0
0.21000000000 1.0 1.0
0 2 5 6.0 1.0
307.66790569 -0.87801484118E-02
72.102015515 -0.63563355471E-01
22.532680262 -0.24016428276
7.8991765444 -0.47798866557
2.8767268321 -0.38515850005
0 2 1 5.0 1.0
0.77358997479 1.0000000000
0 3 1 0.0 1.0
0.65000000000 1.0000000000
99 0
END
DFT
PBE0
END
SHRINK
8 8
TOLINTEG
8 8 8 8 16
MAXCYCLE
60
FMIXING
80
EXCHSIZE
30000000
BIPOSIZE
30000000
TOLDEE
9
END
Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local
PROCESS 0 OF 12 WORKING
PROCESS 3 OF 12 WORKING
PROCESS 4 OF 12 WORKING
PROCESS 5 OF 12 WORKING
PROCESS 1 OF 12 WORKING
PROCESS 2 OF 12 WORKING
PROCESS 6 OF 12 WORKING
PROCESS 7 OF 12 WORKING
PROCESS 8 OF 12 WORKING
PROCESS 9 OF 12 WORKING
PROCESS 10 OF 12 WORKING
PROCESS 11 OF 12 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 13:56:02.5
NaCl at the PBE0/SVP level of theory
CRYSTAL CALCULATION
(INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY)
CRYSTAL FAMILY : CUBIC
CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL
SPACE GROUP (CENTROSYMMETRIC) : F M 3 M
LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
A B C ALPHA BETA GAMMA
5.56982 5.56982 5.56982 90.00000 90.00000 90.00000
NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 2
INPUT COORDINATES
ATOM AT. N. COORDINATES
1 11 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 17 5.000000000000E-01 5.000000000000E-01 5.000000000000E-01
*******************************************************************************
<< INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL
*******************************************************************************
LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
A B C ALPHA BETA GAMMA VOLUME
3.93846 3.93846 3.93846 60.00000 60.00000 60.00000 43.197975
COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS)
N. ATOM EQUIV AT. N. X Y Z
1 1 1 11 NA 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
2 2 1 17 CL -5.00000000000E-01 -5.00000000000E-01 -5.00000000000E-01
NUMBER OF SYMMETRY OPERATORS : 48
*******************************************************************************
* GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM
*******************************************************************************
GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP
FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ
FREQUENCY CALCULATION
INFORMATION **** INPFREQ **** NUMERICAL DERIVATIVE OF GRADIENT OPTION 2
INFORMATION **** INPFREQ **** IR INTENSITIES EVALUATED THROUGH CPHF APPROACH
INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 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 5/0 VOLUME= 43.197975 - DENSITY 2.228 g/cm^3
A B C ALPHA BETA GAMMA
3.93845719 3.93845719 3.93845719 60.000000 60.000000 60.000000
*******************************************************************************
ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 2
ATOM X/A Y/B Z/C
*******************************************************************************
1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 T 17 CL -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01
TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
-1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000
*******************************************************************************
CRYSTALLOGRAPHIC CELL (VOLUME= 172.79190008)
A B C ALPHA BETA GAMMA
5.56981957 5.56981957 5.56981957 90.000000 90.000000 90.000000
COORDINATES IN THE CRYSTALLOGRAPHIC CELL
ATOM X/A Y/B Z/C
*******************************************************************************
1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 T 17 CL -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01
T = ATOM BELONGING TO THE ASYMMETRIC UNIT
**** 48 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
2 2 0.00 1.00 0.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
3 3 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00
4 4 0.00 0.00 1.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00
5 6 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00
6 5 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00
7 8 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
8 7 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00
9 10 -1.00 -1.00 -1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00
10 9 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
11 12 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00
12 11 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
13 13 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
14 14 -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
15 16 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00
16 15 1.00 1.00 1.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00
17 17 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00
18 18 0.00 0.00 -1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00
19 21 0.00 0.00 -1.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
20 22 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00
21 19 0.00 -1.00 0.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00
22 20 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.00
23 23 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
24 24 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.00 0.00
25 25 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
26 26 0.00 -1.00 0.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
27 27 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00
28 28 0.00 0.00 -1.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 0.00
29 30 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00
30 29 0.00 -1.00 0.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.00 0.00 0.00
31 32 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.00
32 31 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00
33 34 1.00 1.00 1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00
34 33 0.00 0.00 -1.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00
35 36 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.00 0.00
36 35 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00
37 37 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
38 38 1.00 0.00 0.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
39 40 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00
40 39 -1.00 -1.00 -1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00
41 41 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00
42 42 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00
43 45 0.00 0.00 1.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
44 46 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00
45 43 0.00 1.00 0.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00
46 44 0.00 1.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.00
47 47 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00
48 48 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00
DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
X Y Z
0.000000000000E+00 0.278490978500E+01 0.278490978500E+01
0.278490978500E+01 0.000000000000E+00 0.278490978500E+01
0.278490978500E+01 0.278490978500E+01 0.000000000000E+00
CARTESIAN COORDINATES - PRIMITIVE CELL
*******************************************************************************
* ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM)
*******************************************************************************
1 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 17 CL 2.784909785000E+00 2.784909785000E+00 2.784909785000E+00
*******************************************************************************
LOCAL ATOMIC FUNCTIONS BASIS SET
*******************************************************************************
ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF
*******************************************************************************
1 NA 0.000 0.000 0.000
1 S
4.098E+03-5.854E-03 0.000E+00 0.000E+00
6.165E+02-4.365E-02 0.000E+00 0.000E+00
1.400E+02-1.943E-01 0.000E+00 0.000E+00
3.907E+01-4.869E-01 0.000E+00 0.000E+00
1.193E+01-4.188E-01 0.000E+00 0.000E+00
2 S
2.066E+01 8.595E-02 0.000E+00 0.000E+00
1.984E+00-5.636E-01 0.000E+00 0.000E+00
6.484E-01-5.195E-01 0.000E+00 0.000E+00
3 S
3.200E-01 1.000E+00 0.000E+00 0.000E+00
4- 7 SP
1.600E-01 1.000E+00 1.000E+00 0.000E+00
8- 10 P
7.540E+01 0.000E+00 1.544E-02 0.000E+00
1.727E+01 0.000E+00 9.974E-02 0.000E+00
5.184E+00 0.000E+00 3.121E-01 0.000E+00
1.660E+00 0.000E+00 4.930E-01 0.000E+00
5.123E-01 0.000E+00 3.242E-01 0.000E+00
2 CL 5.263 5.263 5.263
11 S
1.045E+04 1.971E-03 0.000E+00 0.000E+00
1.572E+03 1.475E-02 0.000E+00 0.000E+00
3.571E+02 6.668E-02 0.000E+00 0.000E+00
1.003E+02 1.723E-01 0.000E+00 0.000E+00
3.081E+01 1.588E-01 0.000E+00 0.000E+00
12 S
5.192E+01-1.001E-01 0.000E+00 0.000E+00
5.705E+00 6.084E-01 0.000E+00 0.000E+00
2.351E+00 5.435E-01 0.000E+00 0.000E+00
13 S
4.973E-01 1.000E+00 0.000E+00 0.000E+00
14- 17 SP
2.100E-01 1.000E+00 1.000E+00 0.000E+00
18- 20 P
3.077E+02 0.000E+00-8.780E-03 0.000E+00
7.210E+01 0.000E+00-6.356E-02 0.000E+00
2.253E+01 0.000E+00-2.402E-01 0.000E+00
7.899E+00 0.000E+00-4.780E-01 0.000E+00
2.877E+00 0.000E+00-3.852E-01 0.000E+00
21- 23 P
7.736E-01 0.000E+00 1.000E+00 0.000E+00
24- 28 D
6.500E-01 0.000E+00 0.000E+00 1.000E+00
INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
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 9
WARNING **** READM2 **** PROBABLE LOSS IN FREQCALC ACCURACY; SCF TOL LT 10
*******************************************************************************
N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -8
NUMBER OF SHELLS 12 COULOMB PENETRATION TOL (T2) 10** -8
NUMBER OF AO 28 EXCHANGE OVERLAP TOL (T3) 10** -8
N. OF ELECTRONS PER CELL 28 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8
CORE ELECTRONS PER CELL 20 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16
N. OF SYMMETRY OPERATORS 48 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 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
*******************************************************************************
MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-19
WEIGHT OF F(I) IN F(I+1) 80% CONVERGENCE ON ENERGY 10**- 9
SHRINK. FACT.(MONKH.) 8 8 8 NUMBER OF K POINTS IN THE IBZ 29
SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 29
*******************************************************************************
*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 8)
1-R( 0 0 0) 2-C( 1 0 0) 3-C( 2 0 0) 4-C( 3 0 0)
5-R( 4 0 0) 6-C( 1 1 0) 7-C( 2 1 0) 8-C( 3 1 0)
9-C( 4 1 0) 10-C( 5 1 0) 11-C( 6 1 0) 12-C( 7 1 0)
13-C( 2 2 0) 14-C( 3 2 0) 15-C( 4 2 0) 16-C( 5 2 0)
17-C( 6 2 0) 18-C( 3 3 0) 19-C( 4 3 0) 20-C( 5 3 0)
21-R( 4 4 0) 22-C( 3 2 1) 23-C( 4 2 1) 24-C( 5 2 1)
25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1)
29-C( 6 4 2)
DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.)
X Y Z X Y Z
0.0000000 5.2627168 5.2627168 -0.5969526 0.5969526 0.5969526
5.2627168 0.0000000 5.2627168 0.5969526 -0.5969526 0.5969526
5.2627168 5.2627168 0.0000000 0.5969526 0.5969526 -0.5969526
DISK SPACE FOR EIGENVECTORS (FTN 10) 43120 REALS
SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.06 TCPU 0.02
MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.07 TCPU 0.02
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 NA 6 2.7849 5.2627 2 CL -1 0 0 2 CL 0-1 0 2 CL 0 0-1
2 CL -1-1 0 2 CL -1 0-1 2 CL 0-1-1
1 NA 12 3.9385 7.4426 1 NA -1 0 0 1 NA 1 0 0 1 NA -1 0 1
1 NA 1 0-1 1 NA -1 1 0 1 NA 1-1 0
1 NA 0-1 0 1 NA 0 1 0 1 NA 0-1 1
1 NA 0 1-1 1 NA 0 0-1 1 NA 0 0 1
1 NA 8 4.8236 9.1153 2 CL 0 0 0 2 CL -1-1 1 2 CL -1 1-1
2 CL 1-1-1 2 CL -2 0 0 2 CL 0-2 0
2 CL 0 0-2 2 CL -1-1-1
1 NA 6 5.5698 10.5254 1 NA -1-1 1 1 NA 1 1-1 1 NA -1 1-1
1 NA 1-1 1 1 NA -1 1 1 1 NA 1-1-1
1 NA 24 6.2272 11.7678 2 CL 1 0-1 2 CL -1 0 1 2 CL 1-1 0
2 CL -1 1 0 2 CL 0 1-1 2 CL 0-1 1
2 CL -2 0 1 2 CL -2 1 0 2 CL 1 0-2
2 CL 1-2 0 2 CL 0-2 1 2 CL 0 1-2
2 CL -2-1 1 2 CL -2 1-1 2 CL -1-2 1
2 CL -1 1-2 2 CL 1-1-2 2 CL 1-2-1
2 CL -2-1 0 2 CL -2 0-1 2 CL -1-2 0
2 CL -1 0-2 2 CL 0-2-1 2 CL 0-1-2
1 NA 24 6.8216 12.8910 1 NA -2 0 1 1 NA 2 0-1 1 NA -2 1 0
1 NA 2-1 0 1 NA -2 1 1 1 NA 2-1-1
1 NA -1-1 0 1 NA 1 1 0 1 NA -1-1 2
1 NA 1 1-2 1 NA -1 0-1 1 NA 1 0 1
1 NA -1 0 2 1 NA 1 0-2 1 NA -1 2-1
1 NA 1-2 1 1 NA -1 2 0 1 NA 1-2 0
1 NA 0-2 1 1 NA 0 2-1 1 NA 0-1-1
1 NA 0 1 1 1 NA 0-1 2 1 NA 0 1-2
2 CL 6 2.7849 5.2627 1 NA 1 0 0 1 NA 0 1 0 1 NA 0 0 1
1 NA 1 1 0 1 NA 1 0 1 1 NA 0 1 1
2 CL 12 3.9385 7.4426 2 CL -1 0 0 2 CL 1 0 0 2 CL -1 0 1
2 CL 1 0-1 2 CL -1 1 0 2 CL 1-1 0
2 CL 0-1 0 2 CL 0 1 0 2 CL 0-1 1
2 CL 0 1-1 2 CL 0 0-1 2 CL 0 0 1
2 CL 8 4.8236 9.1153 1 NA 0 0 0 1 NA 1 1-1 1 NA 1-1 1
1 NA -1 1 1 1 NA 2 0 0 1 NA 0 2 0
1 NA 0 0 2 1 NA 1 1 1
2 CL 6 5.5698 10.5254 2 CL -1-1 1 2 CL 1 1-1 2 CL -1 1-1
2 CL 1-1 1 2 CL -1 1 1 2 CL 1-1-1
2 CL 24 6.2272 11.7678 1 NA -1 0 1 1 NA 1 0-1 1 NA -1 1 0
1 NA 1-1 0 1 NA 0-1 1 1 NA 0 1-1
1 NA 2 0-1 1 NA 2-1 0 1 NA -1 0 2
1 NA -1 2 0 1 NA 0 2-1 1 NA 0-1 2
1 NA 2 1-1 1 NA 2-1 1 1 NA 1 2-1
1 NA 1-1 2 1 NA -1 1 2 1 NA -1 2 1
1 NA 2 1 0 1 NA 2 0 1 1 NA 1 2 0
1 NA 1 0 2 1 NA 0 2 1 1 NA 0 1 2
2 CL 24 6.8216 12.8910 2 CL -2 0 1 2 CL 2 0-1 2 CL -2 1 0
2 CL 2-1 0 2 CL -2 1 1 2 CL 2-1-1
2 CL -1-1 0 2 CL 1 1 0 2 CL -1-1 2
2 CL 1 1-2 2 CL -1 0-1 2 CL 1 0 1
2 CL -1 0 2 2 CL 1 0-2 2 CL -1 2-1
2 CL 1-2 1 2 CL -1 2 0 2 CL 1-2 0
2 CL 0-2 1 2 CL 0 2-1 2 CL 0-1-1
2 CL 0 1 1 2 CL 0-1 2 2 CL 0 1-2
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.07 TCPU 0.03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.07 TCPU 0.03
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046
DFT PARAMETERS
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
1 11 NA 11.0000 0.0000 1.91000000
2 17 CL 17.0000 0.0000 0.99000000
SIZE OF GRID= 1405
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.24 TCPU 0.19
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 0.26 TCPU 0.21
EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 13:56:02.7
*******************************************************************************
NaCl at the PBE0/SVP level of theory
CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
*******************************************************************************
CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 0.26 TCPU 0.21
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
ATOMIC WAVEFUNCTION(S)
NUCLEAR CHARGE 11.0 SYMMETRY SPECIES S P
N. ELECTRONS 11.0 NUMBER OF PRIMITIVE GTOS 10 6
NUMBER OF CONTRACTED GTOS 4 2
NUMBER OF CLOSED SHELLS 2 1
OPEN SHELL OCCUPATION 1 0
ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
11.0 8 -1.617022420E+02 1.616850159E+02 -2.000106541E+00 3.5E-06
NUCLEAR CHARGE 17.0 SYMMETRY SPECIES S P
N. ELECTRONS 17.0 NUMBER OF PRIMITIVE GTOS 10 7
NUMBER OF CONTRACTED GTOS 4 3
NUMBER OF CLOSED SHELLS 3 1
OPEN SHELL OCCUPATION 0 5
ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
17.0 9 -4.593143321E+02 4.592599506E+02 -2.000118411E+00 1.9E-06
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.26 TCPU 0.22
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.38 TCPU 0.34
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 0.48 TCPU 0.44
NUMERICALLY INTEGRATED DENSITY 28.0000184307
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.52 TCPU 0.47
CYC 0 ETOT(AU) -6.219122428395E+02 DETOT -6.22E+02 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 0.52 TCPU 0.47
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.52 TCPU 0.47
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.2929450E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -2.8657628E-02 AU
DIRECT ENERGY BAND GAP: 8.1807 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.53 TCPU 0.48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.53 TCPU 0.48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.65 TCPU 0.60
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 0.75 TCPU 0.70
NUMERICALLY INTEGRATED DENSITY 28.0000205335
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 0.80 TCPU 0.75
CYC 1 ETOT(AU) -6.221800615433E+02 DETOT -2.68E-01 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 0.80 TCPU 0.75
DIIS TEST: 0.62523E-02 AT SCF CYCLE 1 - MIX 80 %
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 0.80 TCPU 0.75
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.0951443E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -1.5093163E-02 AU
DIRECT ENERGY BAND GAP: 8.0116 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 0.81 TCPU 0.76
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.81 TCPU 0.76
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.93 TCPU 0.88
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.03 TCPU 0.98
NUMERICALLY INTEGRATED DENSITY 28.0000199298
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.08 TCPU 1.03
CYC 2 ETOT(AU) -6.221891946090E+02 DETOT -9.13E-03 tst 1.84E-04 PX 4.14E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.08 TCPU 1.03
DIIS TEST: 0.26996E-02 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.08 TCPU 1.03
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8453495E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8289699E-02 AU
DIRECT ENERGY BAND GAP: 8.2403 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.09 TCPU 1.04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.09 TCPU 1.04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.21 TCPU 1.16
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.31 TCPU 1.26
NUMERICALLY INTEGRATED DENSITY 28.0000187420
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.36 TCPU 1.31
CYC 3 ETOT(AU) -6.221961775671E+02 DETOT -6.98E-03 tst 7.80E-04 PX 7.60E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.36 TCPU 1.31
DIIS TEST: 0.96579E-06 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.36 TCPU 1.31
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8426003E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8884116E-02 AU
DIRECT ENERGY BAND GAP: 8.2490 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.37 TCPU 1.32
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.37 TCPU 1.32
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.49 TCPU 1.44
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.59 TCPU 1.54
NUMERICALLY INTEGRATED DENSITY 28.0000187317
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.64 TCPU 1.59
CYC 4 ETOT(AU) -6.221961787152E+02 DETOT -1.15E-06 tst 1.79E-07 PX 1.54E-03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.64 TCPU 1.59
DIIS TEST: 0.12652E-06 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.64 TCPU 1.59
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449159E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8817334E-02 AU
DIRECT ENERGY BAND GAP: 8.2535 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.65 TCPU 1.60
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.65 TCPU 1.60
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.77 TCPU 1.72
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.87 TCPU 1.82
NUMERICALLY INTEGRATED DENSITY 28.0000187385
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.92 TCPU 1.87
CYC 5 ETOT(AU) -6.221961790454E+02 DETOT -3.30E-07 tst 2.42E-08 PX 3.75E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.92 TCPU 1.87
DIIS TEST: 0.15623E-08 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.92 TCPU 1.87
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449036E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8839223E-02 AU
DIRECT ENERGY BAND GAP: 8.2540 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.93 TCPU 1.88
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.93 TCPU 1.88
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.05 TCPU 2.00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.15 TCPU 2.10
NUMERICALLY INTEGRATED DENSITY 28.0000187389
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.20 TCPU 2.15
CYC 6 ETOT(AU) -6.221961790496E+02 DETOT -4.21E-09 tst 3.16E-10 PX 5.32E-05
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.20 TCPU 2.15
DIIS TEST: 0.88387E-12 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.20 TCPU 2.15
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448882E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8841973E-02 AU
DIRECT ENERGY BAND GAP: 8.2541 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.21 TCPU 2.16
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.21 TCPU 2.16
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.33 TCPU 2.28
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.43 TCPU 2.38
NUMERICALLY INTEGRATED DENSITY 28.0000187389
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.48 TCPU 2.43
CYC 7 ETOT(AU) -6.221961790496E+02 DETOT 5.46E-12 tst 7.20E-13 PX 2.14E-06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.48 TCPU 2.43
DIIS TEST: 0.31599E-13 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.48 TCPU 2.43
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448859E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8842130E-02 AU
DIRECT ENERGY BAND GAP: 8.2541 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.49 TCPU 2.43
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.49 TCPU 2.44
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.61 TCPU 2.56
::: PSEUDO TOTAL ENERGY -5.9006547119421E+02
::: VIRIAL COEFFICIENT 1.0248477179365E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.71 TCPU 2.66
NUMERICALLY INTEGRATED DENSITY 28.0000187389
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.76 TCPU 2.71
CYC 8 ETOT(AU) -6.221961790496E+02 DETOT 2.68E-11 tst 5.11E-15 PX 2.14E-06
== SCF ENDED - CONVERGENCE ON ENERGY E(AU) -6.2219617904956E+02 CYCLES 8
ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR
TOTAL ENERGY(DFT)(AU)( 8) -6.2219617904956E+02 DE 2.7E-11 tester 5.1E-15
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 2.76 TCPU 2.71
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448858E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8842134E-02 AU
DIRECT ENERGY BAND GAP: 8.2541 eV
EIGENVECTORS IN FORTRAN UNIT 8
EEEEEEEEEE SCF TERMINATION DATE 10 06 2018 TIME 13:56:05.2
*********************************************************************
* ***************************************************************** *
* * COUPLED-PERTURBED KOHN-SHAM CALCULATION (CPKS) * *
* * REFERENCES TO BE QUOTED WHEN USING THIS MODULE: * *
* * (1) M. Ferrero, M. Rerat, R. Orlando, R.Dovesi, * *
* * J. Comput. Chem. 29 (2008), 1450; * *
* * J. Chem. Phys. 128 (2008), 014110. * *
* * (2) M. Ferrero, M. Rerat, B. Kirtman, R. Dovesi, * *
* * J. Chem. Phys. 129 (2008), 244110. * *
* ***************************************************************** *
*********************************************************************
INFORMATION **** CP_DRIVER **** CONVERGENCE ON ALPHA: 10** -3
INFORMATION **** CP_DRIVER **** MAX NUMBER OF CPHF/CPKS CYCLES 200
INFORMATION **** CP_DRIVER **** CPHF/CPKS DAMPING PERCENTAGE: 60
STATIC FIELD (OR H*NU < 1E-15 HA)
*******************************************************************************
ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION X
*******************************************************************************
THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 48 TO 1
NEW GRID IN RECIPROCAL SPACE
*******************************************************************************
POINTS IN THE IBZ 260 SHRINKING FACTORS 8 8 8
*******************************************************************************
*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. )
1-R( 0 0 0) 2-C( 1 0 0) 3-C( 0 1 0) 4-C( 7 7 7)
5-C( 0 0 1) 6-C( 2 0 0) 7-C( 0 2 0) 8-C( 6 6 6)
9-C( 0 0 2) 10-C( 3 0 0) 11-C( 0 3 0) 12-C( 5 5 5)
13-C( 0 0 3) 14-R( 4 0 0) 15-R( 0 4 0) 16-R( 4 4 4)
17-R( 0 0 4) 18-C( 1 1 0) 19-C( 0 1 1) 20-C( 1 0 1)
21-C( 2 1 0) 22-C( 1 2 0) 23-C( 6 6 7) 24-C( 7 7 1)
25-C( 0 2 1) 26-C( 1 0 2) 27-C( 1 7 7) 28-C( 2 0 1)
29-C( 0 1 2) 30-C( 6 7 6) 31-C( 7 6 6) 32-C( 7 1 7)
33-C( 3 1 0) 34-C( 1 3 0) 35-C( 5 5 6) 36-C( 7 7 2)
37-C( 0 3 1) 38-C( 1 0 3) 39-C( 2 7 7) 40-C( 3 0 1)
41-C( 0 1 3) 42-C( 5 6 5) 43-C( 6 5 5) 44-C( 7 2 7)
45-C( 4 1 0) 46-C( 1 4 0) 47-C( 4 4 5) 48-C( 7 7 3)
49-C( 0 4 1) 50-C( 1 0 4) 51-C( 3 7 7) 52-C( 4 0 1)
53-C( 0 1 4) 54-C( 4 5 4) 55-C( 5 4 4) 56-C( 7 3 7)
57-C( 5 1 0) 58-C( 1 5 0) 59-C( 3 3 4) 60-C( 7 7 4)
61-C( 0 5 1) 62-C( 1 0 5) 63-C( 4 7 7) 64-C( 5 0 1)
65-C( 0 1 5) 66-C( 3 4 3) 67-C( 4 3 3) 68-C( 7 4 7)
69-C( 6 1 0) 70-C( 1 6 0) 71-C( 2 2 3) 72-C( 7 7 5)
73-C( 0 6 1) 74-C( 1 0 6) 75-C( 5 7 7) 76-C( 6 0 1)
77-C( 0 1 6) 78-C( 2 3 2) 79-C( 3 2 2) 80-C( 7 5 7)
81-C( 7 1 0) 82-C( 1 1 2) 83-C( 0 7 1) 84-C( 1 0 7)
85-C( 6 7 7) 86-C( 1 2 1) 87-C( 2 2 0) 88-C( 0 2 2)
89-C( 2 0 2) 90-C( 3 2 0) 91-C( 2 3 0) 92-C( 5 5 7)
93-C( 6 6 1) 94-C( 0 3 2) 95-C( 2 0 3) 96-C( 1 6 6)
97-C( 3 0 2) 98-C( 0 2 3) 99-C( 5 7 5) 100-C( 7 5 5)
101-C( 6 1 6) 102-C( 4 2 0) 103-C( 2 4 0) 104-C( 4 4 6)
105-C( 6 6 2) 106-C( 0 4 2) 107-C( 2 0 4) 108-C( 2 6 6)
109-C( 4 0 2) 110-C( 0 2 4) 111-C( 4 6 4) 112-C( 6 4 4)
113-C( 6 2 6) 114-C( 5 2 0) 115-C( 2 5 0) 116-C( 3 3 5)
117-C( 6 6 3) 118-C( 0 5 2) 119-C( 2 0 5) 120-C( 3 6 6)
121-C( 5 0 2) 122-C( 0 2 5) 123-C( 3 5 3) 124-C( 5 3 3)
125-C( 6 3 6) 126-C( 6 2 0) 127-C( 2 2 4) 128-C( 0 6 2)
129-C( 2 0 6) 130-C( 4 6 6) 131-C( 2 4 2) 132-C( 3 3 0)
133-C( 0 3 3) 134-C( 3 0 3) 135-C( 4 3 0) 136-C( 3 4 0)
137-C( 4 4 7) 138-C( 5 5 1) 139-C( 0 4 3) 140-C( 3 0 4)
141-C( 1 5 5) 142-C( 4 0 3) 143-C( 0 3 4) 144-C( 4 7 4)
145-C( 7 4 4) 146-C( 5 1 5) 147-C( 5 3 0) 148-C( 3 3 6)
149-C( 0 5 3) 150-C( 3 0 5) 151-C( 2 5 5) 152-C( 3 6 3)
153-R( 4 4 0) 154-R( 0 4 4) 155-R( 4 0 4) 156-C( 3 2 1)
157-C( 1 2 7) 158-C( 1 3 2) 159-C( 2 1 3) 160-C( 1 7 6)
161-C( 2 7 1) 162-C( 6 5 7) 163-C( 6 7 1) 164-C( 5 7 6)
165-C( 7 6 5) 166-C( 1 7 2) 167-C( 1 6 7) 168-C( 4 2 1)
169-C( 1 3 7) 170-C( 4 5 6) 171-C( 7 6 2) 172-C( 1 4 2)
173-C( 2 1 4) 174-C( 2 7 6) 175-C( 3 7 1) 176-C( 7 1 3)
177-C( 5 6 4) 178-C( 6 4 5) 179-C( 6 2 7) 180-C( 6 4 7)
181-C( 5 7 1) 182-C( 3 4 2) 183-C( 2 1 6) 184-C( 4 7 6)
185-C( 7 6 4) 186-C( 1 6 2) 187-C( 1 5 7) 188-C( 7 1 5)
189-C( 2 3 4) 190-C( 4 2 3) 191-C( 6 2 1) 192-C( 5 2 1)
193-C( 1 4 7) 194-C( 3 4 5) 195-C( 7 6 3) 196-C( 1 5 2)
197-C( 2 1 5) 198-C( 3 7 6) 199-C( 4 7 1) 200-C( 7 1 4)
201-C( 4 5 3) 202-C( 5 3 4) 203-C( 6 3 7) 204-C( 4 3 1)
205-C( 2 3 7) 206-C( 1 4 3) 207-C( 3 1 4) 208-C( 1 6 5)
209-C( 3 7 2) 210-C( 5 4 7) 211-C( 5 6 1) 212-C( 4 7 5)
213-C( 7 5 4) 214-C( 2 7 3) 215-C( 1 5 6) 216-C( 5 3 1)
217-C( 2 4 7) 218-C( 3 4 6) 219-C( 6 5 2) 220-C( 1 5 3)
221-C( 3 1 5) 222-C( 2 6 5) 223-C( 4 7 2) 224-C( 7 2 4)
225-C( 4 6 3) 226-C( 6 3 4) 227-C( 5 2 6) 228-C( 5 3 7)
229-C( 4 6 1) 230-C( 4 5 2) 231-C( 3 2 6) 232-C( 3 7 5)
233-C( 7 5 3) 234-C( 2 6 3) 235-C( 1 4 6) 236-C( 6 1 4)
237-C( 2 4 5) 238-C( 5 2 4) 239-C( 6 3 2) 240-C( 6 3 1)
241-C( 2 3 5) 242-C( 1 6 3) 243-C( 3 1 6) 244-C( 3 6 5)
245-C( 3 5 2) 246-C( 5 2 7) 247-C( 5 6 3) 248-C( 2 7 5)
249-C( 7 5 2) 250-C( 2 5 3) 251-C( 3 5 6) 252-C( 5 4 1)
253-C( 1 5 4) 254-C( 4 1 5) 255-C( 4 3 7) 256-C( 3 7 4)
257-C( 7 4 3) 258-C( 6 4 2) 259-C( 2 6 4) 260-C( 4 2 6)
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 2.89 TCPU 2.83
MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 17397, F(G) IRR 6609
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 2.89 TCPU 2.83
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 2.89 TCPU 2.83
***** NEW REFERENCE GEOMETRY *****
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 2.89 TCPU 2.83
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046
DFT PARAMETERS
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
1 11 NA 11.0000 0.0000 1.91000000
2 17 CL 17.0000 0.0000 0.99000000
SIZE OF GRID= 40486
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 5.74 TCPU 5.68
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 5.76 TCPU 5.70
CYCLE 0 ALPHA 18.748541 EPSILON 1.808197 DELTA 1.8749E+01
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.54 TCPU 7.48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 7.68 TCPU 7.62
DIIS TEST: 0.57526E+00 AT CPHF CYCLE 1 - MIX 60 %
CYCLE 1 ALPHA 17.575123 EPSILON 1.757614 DELTA -1.1734E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 9.35 TCPU 9.29
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 9.49 TCPU 9.43
DIIS TEST: 0.13903E+00 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
CYCLE 2 ALPHA 18.779228 EPSILON 1.809520 DELTA 1.2041E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 11.16 TCPU 11.08
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 11.30 TCPU 11.23
DIIS TEST: 0.54978E-03 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
CYCLE 3 ALPHA 18.851674 EPSILON 1.812643 DELTA 7.2446E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 12.97 TCPU 12.89
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 13.11 TCPU 13.04
DIIS TEST: 0.59174E-07 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
CYCLE 4 ALPHA 18.850932 EPSILON 1.812611 DELTA -7.4168E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 13.14 TCPU 13.07
*******************************************************************************
ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Y
*******************************************************************************
THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 48 TO 1
NEW GRID IN RECIPROCAL SPACE
*******************************************************************************
POINTS IN THE IBZ 260 SHRINKING FACTORS 8 8 8
*******************************************************************************
*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. )
1-R( 0 0 0) 2-C( 1 0 0) 3-C( 0 1 0) 4-C( 7 7 7)
5-C( 0 0 1) 6-C( 2 0 0) 7-C( 0 2 0) 8-C( 6 6 6)
9-C( 0 0 2) 10-C( 3 0 0) 11-C( 0 3 0) 12-C( 5 5 5)
13-C( 0 0 3) 14-R( 4 0 0) 15-R( 0 4 0) 16-R( 4 4 4)
17-R( 0 0 4) 18-C( 1 1 0) 19-C( 0 1 1) 20-C( 1 0 1)
21-C( 2 1 0) 22-C( 1 2 0) 23-C( 6 6 7) 24-C( 7 7 1)
25-C( 0 2 1) 26-C( 1 0 2) 27-C( 1 7 7) 28-C( 2 0 1)
29-C( 0 1 2) 30-C( 6 7 6) 31-C( 7 6 6) 32-C( 7 1 7)
33-C( 3 1 0) 34-C( 1 3 0) 35-C( 5 5 6) 36-C( 7 7 2)
37-C( 0 3 1) 38-C( 1 0 3) 39-C( 2 7 7) 40-C( 3 0 1)
41-C( 0 1 3) 42-C( 5 6 5) 43-C( 6 5 5) 44-C( 7 2 7)
45-C( 4 1 0) 46-C( 1 4 0) 47-C( 4 4 5) 48-C( 7 7 3)
49-C( 0 4 1) 50-C( 1 0 4) 51-C( 3 7 7) 52-C( 4 0 1)
53-C( 0 1 4) 54-C( 4 5 4) 55-C( 5 4 4) 56-C( 7 3 7)
57-C( 5 1 0) 58-C( 1 5 0) 59-C( 3 3 4) 60-C( 7 7 4)
61-C( 0 5 1) 62-C( 1 0 5) 63-C( 4 7 7) 64-C( 5 0 1)
65-C( 0 1 5) 66-C( 3 4 3) 67-C( 4 3 3) 68-C( 7 4 7)
69-C( 6 1 0) 70-C( 1 6 0) 71-C( 2 2 3) 72-C( 7 7 5)
73-C( 0 6 1) 74-C( 1 0 6) 75-C( 5 7 7) 76-C( 6 0 1)
77-C( 0 1 6) 78-C( 2 3 2) 79-C( 3 2 2) 80-C( 7 5 7)
81-C( 7 1 0) 82-C( 1 1 2) 83-C( 0 7 1) 84-C( 1 0 7)
85-C( 6 7 7) 86-C( 1 2 1) 87-C( 2 2 0) 88-C( 0 2 2)
89-C( 2 0 2) 90-C( 3 2 0) 91-C( 2 3 0) 92-C( 5 5 7)
93-C( 6 6 1) 94-C( 0 3 2) 95-C( 2 0 3) 96-C( 1 6 6)
97-C( 3 0 2) 98-C( 0 2 3) 99-C( 5 7 5) 100-C( 7 5 5)
101-C( 6 1 6) 102-C( 4 2 0) 103-C( 2 4 0) 104-C( 4 4 6)
105-C( 6 6 2) 106-C( 0 4 2) 107-C( 2 0 4) 108-C( 2 6 6)
109-C( 4 0 2) 110-C( 0 2 4) 111-C( 4 6 4) 112-C( 6 4 4)
113-C( 6 2 6) 114-C( 5 2 0) 115-C( 2 5 0) 116-C( 3 3 5)
117-C( 6 6 3) 118-C( 0 5 2) 119-C( 2 0 5) 120-C( 3 6 6)
121-C( 5 0 2) 122-C( 0 2 5) 123-C( 3 5 3) 124-C( 5 3 3)
125-C( 6 3 6) 126-C( 6 2 0) 127-C( 2 2 4) 128-C( 0 6 2)
129-C( 2 0 6) 130-C( 4 6 6) 131-C( 2 4 2) 132-C( 3 3 0)
133-C( 0 3 3) 134-C( 3 0 3) 135-C( 4 3 0) 136-C( 3 4 0)
137-C( 4 4 7) 138-C( 5 5 1) 139-C( 0 4 3) 140-C( 3 0 4)
141-C( 1 5 5) 142-C( 4 0 3) 143-C( 0 3 4) 144-C( 4 7 4)
145-C( 7 4 4) 146-C( 5 1 5) 147-C( 5 3 0) 148-C( 3 3 6)
149-C( 0 5 3) 150-C( 3 0 5) 151-C( 2 5 5) 152-C( 3 6 3)
153-R( 4 4 0) 154-R( 0 4 4) 155-R( 4 0 4) 156-C( 3 2 1)
157-C( 1 2 7) 158-C( 1 3 2) 159-C( 2 1 3) 160-C( 1 7 6)
161-C( 2 7 1) 162-C( 6 5 7) 163-C( 6 7 1) 164-C( 5 7 6)
165-C( 7 6 5) 166-C( 1 7 2) 167-C( 1 6 7) 168-C( 4 2 1)
169-C( 1 3 7) 170-C( 4 5 6) 171-C( 7 6 2) 172-C( 1 4 2)
173-C( 2 1 4) 174-C( 2 7 6) 175-C( 3 7 1) 176-C( 7 1 3)
177-C( 5 6 4) 178-C( 6 4 5) 179-C( 6 2 7) 180-C( 6 4 7)
181-C( 5 7 1) 182-C( 3 4 2) 183-C( 2 1 6) 184-C( 4 7 6)
185-C( 7 6 4) 186-C( 1 6 2) 187-C( 1 5 7) 188-C( 7 1 5)
189-C( 2 3 4) 190-C( 4 2 3) 191-C( 6 2 1) 192-C( 5 2 1)
193-C( 1 4 7) 194-C( 3 4 5) 195-C( 7 6 3) 196-C( 1 5 2)
197-C( 2 1 5) 198-C( 3 7 6) 199-C( 4 7 1) 200-C( 7 1 4)
201-C( 4 5 3) 202-C( 5 3 4) 203-C( 6 3 7) 204-C( 4 3 1)
205-C( 2 3 7) 206-C( 1 4 3) 207-C( 3 1 4) 208-C( 1 6 5)
209-C( 3 7 2) 210-C( 5 4 7) 211-C( 5 6 1) 212-C( 4 7 5)
213-C( 7 5 4) 214-C( 2 7 3) 215-C( 1 5 6) 216-C( 5 3 1)
217-C( 2 4 7) 218-C( 3 4 6) 219-C( 6 5 2) 220-C( 1 5 3)
221-C( 3 1 5) 222-C( 2 6 5) 223-C( 4 7 2) 224-C( 7 2 4)
225-C( 4 6 3) 226-C( 6 3 4) 227-C( 5 2 6) 228-C( 5 3 7)
229-C( 4 6 1) 230-C( 4 5 2) 231-C( 3 2 6) 232-C( 3 7 5)
233-C( 7 5 3) 234-C( 2 6 3) 235-C( 1 4 6) 236-C( 6 1 4)
237-C( 2 4 5) 238-C( 5 2 4) 239-C( 6 3 2) 240-C( 6 3 1)
241-C( 2 3 5) 242-C( 1 6 3) 243-C( 3 1 6) 244-C( 3 6 5)
245-C( 3 5 2) 246-C( 5 2 7) 247-C( 5 6 3) 248-C( 2 7 5)
249-C( 7 5 2) 250-C( 2 5 3) 251-C( 3 5 6) 252-C( 5 4 1)
253-C( 1 5 4) 254-C( 4 1 5) 255-C( 4 3 7) 256-C( 3 7 4)
257-C( 7 4 3) 258-C( 6 4 2) 259-C( 2 6 4) 260-C( 4 2 6)
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 13.27 TCPU 13.19
MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 17397, F(G) IRR 6609
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 13.27 TCPU 13.19
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 13.27 TCPU 13.19
***** NEW REFERENCE GEOMETRY *****
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 13.27 TCPU 13.19
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046
DFT PARAMETERS
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
1 11 NA 11.0000 0.0000 1.91000000
2 17 CL 17.0000 0.0000 0.99000000
SIZE OF GRID= 40486
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 16.12 TCPU 16.04
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 16.14 TCPU 16.06
CYCLE 0 ALPHA 18.748539 EPSILON 1.808197 DELTA 1.8749E+01
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 17.92 TCPU 17.83
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 18.06 TCPU 17.98
DIIS TEST: 0.57526E+00 AT CPHF CYCLE 1 - MIX 60 %
CYCLE 1 ALPHA 17.575121 EPSILON 1.757614 DELTA -1.1734E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 19.73 TCPU 19.65
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 19.87 TCPU 19.79
DIIS TEST: 0.13903E+00 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
CYCLE 2 ALPHA 18.779225 EPSILON 1.809520 DELTA 1.2041E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 21.54 TCPU 21.46
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 21.68 TCPU 21.60
DIIS TEST: 0.54978E-03 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
CYCLE 3 ALPHA 18.851672 EPSILON 1.812643 DELTA 7.2446E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 23.35 TCPU 23.27
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 23.50 TCPU 23.41
DIIS TEST: 0.59174E-07 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
CYCLE 4 ALPHA 18.850930 EPSILON 1.812611 DELTA -7.4168E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 23.53 TCPU 23.44
*******************************************************************************
ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Z
*******************************************************************************
THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 48 TO 1
NEW GRID IN RECIPROCAL SPACE
*******************************************************************************
POINTS IN THE IBZ 260 SHRINKING FACTORS 8 8 8
*******************************************************************************
*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. )
1-R( 0 0 0) 2-C( 1 0 0) 3-C( 0 1 0) 4-C( 7 7 7)
5-C( 0 0 1) 6-C( 2 0 0) 7-C( 0 2 0) 8-C( 6 6 6)
9-C( 0 0 2) 10-C( 3 0 0) 11-C( 0 3 0) 12-C( 5 5 5)
13-C( 0 0 3) 14-R( 4 0 0) 15-R( 0 4 0) 16-R( 4 4 4)
17-R( 0 0 4) 18-C( 1 1 0) 19-C( 0 1 1) 20-C( 1 0 1)
21-C( 2 1 0) 22-C( 1 2 0) 23-C( 6 6 7) 24-C( 7 7 1)
25-C( 0 2 1) 26-C( 1 0 2) 27-C( 1 7 7) 28-C( 2 0 1)
29-C( 0 1 2) 30-C( 6 7 6) 31-C( 7 6 6) 32-C( 7 1 7)
33-C( 3 1 0) 34-C( 1 3 0) 35-C( 5 5 6) 36-C( 7 7 2)
37-C( 0 3 1) 38-C( 1 0 3) 39-C( 2 7 7) 40-C( 3 0 1)
41-C( 0 1 3) 42-C( 5 6 5) 43-C( 6 5 5) 44-C( 7 2 7)
45-C( 4 1 0) 46-C( 1 4 0) 47-C( 4 4 5) 48-C( 7 7 3)
49-C( 0 4 1) 50-C( 1 0 4) 51-C( 3 7 7) 52-C( 4 0 1)
53-C( 0 1 4) 54-C( 4 5 4) 55-C( 5 4 4) 56-C( 7 3 7)
57-C( 5 1 0) 58-C( 1 5 0) 59-C( 3 3 4) 60-C( 7 7 4)
61-C( 0 5 1) 62-C( 1 0 5) 63-C( 4 7 7) 64-C( 5 0 1)
65-C( 0 1 5) 66-C( 3 4 3) 67-C( 4 3 3) 68-C( 7 4 7)
69-C( 6 1 0) 70-C( 1 6 0) 71-C( 2 2 3) 72-C( 7 7 5)
73-C( 0 6 1) 74-C( 1 0 6) 75-C( 5 7 7) 76-C( 6 0 1)
77-C( 0 1 6) 78-C( 2 3 2) 79-C( 3 2 2) 80-C( 7 5 7)
81-C( 7 1 0) 82-C( 1 1 2) 83-C( 0 7 1) 84-C( 1 0 7)
85-C( 6 7 7) 86-C( 1 2 1) 87-C( 2 2 0) 88-C( 0 2 2)
89-C( 2 0 2) 90-C( 3 2 0) 91-C( 2 3 0) 92-C( 5 5 7)
93-C( 6 6 1) 94-C( 0 3 2) 95-C( 2 0 3) 96-C( 1 6 6)
97-C( 3 0 2) 98-C( 0 2 3) 99-C( 5 7 5) 100-C( 7 5 5)
101-C( 6 1 6) 102-C( 4 2 0) 103-C( 2 4 0) 104-C( 4 4 6)
105-C( 6 6 2) 106-C( 0 4 2) 107-C( 2 0 4) 108-C( 2 6 6)
109-C( 4 0 2) 110-C( 0 2 4) 111-C( 4 6 4) 112-C( 6 4 4)
113-C( 6 2 6) 114-C( 5 2 0) 115-C( 2 5 0) 116-C( 3 3 5)
117-C( 6 6 3) 118-C( 0 5 2) 119-C( 2 0 5) 120-C( 3 6 6)
121-C( 5 0 2) 122-C( 0 2 5) 123-C( 3 5 3) 124-C( 5 3 3)
125-C( 6 3 6) 126-C( 6 2 0) 127-C( 2 2 4) 128-C( 0 6 2)
129-C( 2 0 6) 130-C( 4 6 6) 131-C( 2 4 2) 132-C( 3 3 0)
133-C( 0 3 3) 134-C( 3 0 3) 135-C( 4 3 0) 136-C( 3 4 0)
137-C( 4 4 7) 138-C( 5 5 1) 139-C( 0 4 3) 140-C( 3 0 4)
141-C( 1 5 5) 142-C( 4 0 3) 143-C( 0 3 4) 144-C( 4 7 4)
145-C( 7 4 4) 146-C( 5 1 5) 147-C( 5 3 0) 148-C( 3 3 6)
149-C( 0 5 3) 150-C( 3 0 5) 151-C( 2 5 5) 152-C( 3 6 3)
153-R( 4 4 0) 154-R( 0 4 4) 155-R( 4 0 4) 156-C( 3 2 1)
157-C( 1 2 7) 158-C( 1 3 2) 159-C( 2 1 3) 160-C( 1 7 6)
161-C( 2 7 1) 162-C( 6 5 7) 163-C( 6 7 1) 164-C( 5 7 6)
165-C( 7 6 5) 166-C( 1 7 2) 167-C( 1 6 7) 168-C( 4 2 1)
169-C( 1 3 7) 170-C( 4 5 6) 171-C( 7 6 2) 172-C( 1 4 2)
173-C( 2 1 4) 174-C( 2 7 6) 175-C( 3 7 1) 176-C( 7 1 3)
177-C( 5 6 4) 178-C( 6 4 5) 179-C( 6 2 7) 180-C( 6 4 7)
181-C( 5 7 1) 182-C( 3 4 2) 183-C( 2 1 6) 184-C( 4 7 6)
185-C( 7 6 4) 186-C( 1 6 2) 187-C( 1 5 7) 188-C( 7 1 5)
189-C( 2 3 4) 190-C( 4 2 3) 191-C( 6 2 1) 192-C( 5 2 1)
193-C( 1 4 7) 194-C( 3 4 5) 195-C( 7 6 3) 196-C( 1 5 2)
197-C( 2 1 5) 198-C( 3 7 6) 199-C( 4 7 1) 200-C( 7 1 4)
201-C( 4 5 3) 202-C( 5 3 4) 203-C( 6 3 7) 204-C( 4 3 1)
205-C( 2 3 7) 206-C( 1 4 3) 207-C( 3 1 4) 208-C( 1 6 5)
209-C( 3 7 2) 210-C( 5 4 7) 211-C( 5 6 1) 212-C( 4 7 5)
213-C( 7 5 4) 214-C( 2 7 3) 215-C( 1 5 6) 216-C( 5 3 1)
217-C( 2 4 7) 218-C( 3 4 6) 219-C( 6 5 2) 220-C( 1 5 3)
221-C( 3 1 5) 222-C( 2 6 5) 223-C( 4 7 2) 224-C( 7 2 4)
225-C( 4 6 3) 226-C( 6 3 4) 227-C( 5 2 6) 228-C( 5 3 7)
229-C( 4 6 1) 230-C( 4 5 2) 231-C( 3 2 6) 232-C( 3 7 5)
233-C( 7 5 3) 234-C( 2 6 3) 235-C( 1 4 6) 236-C( 6 1 4)
237-C( 2 4 5) 238-C( 5 2 4) 239-C( 6 3 2) 240-C( 6 3 1)
241-C( 2 3 5) 242-C( 1 6 3) 243-C( 3 1 6) 244-C( 3 6 5)
245-C( 3 5 2) 246-C( 5 2 7) 247-C( 5 6 3) 248-C( 2 7 5)
249-C( 7 5 2) 250-C( 2 5 3) 251-C( 3 5 6) 252-C( 5 4 1)
253-C( 1 5 4) 254-C( 4 1 5) 255-C( 4 3 7) 256-C( 3 7 4)
257-C( 7 4 3) 258-C( 6 4 2) 259-C( 2 6 4) 260-C( 4 2 6)
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 23.65 TCPU 23.57
MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 17397, F(G) IRR 6609
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 23.65 TCPU 23.57
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 23.65 TCPU 23.57
***** NEW REFERENCE GEOMETRY *****
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 23.65 TCPU 23.57
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046
DFT PARAMETERS
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
1 11 NA 11.0000 0.0000 1.91000000
2 17 CL 17.0000 0.0000 0.99000000
SIZE OF GRID= 40486
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 26.50 TCPU 26.41
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 26.52 TCPU 26.43
CYCLE 0 ALPHA 18.748558 EPSILON 1.808198 DELTA 1.8749E+01
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 28.29 TCPU 28.21
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 28.44 TCPU 28.35
DIIS TEST: 0.57526E+00 AT CPHF CYCLE 1 - MIX 60 %
CYCLE 1 ALPHA 17.575143 EPSILON 1.757615 DELTA -1.1734E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 30.10 TCPU 30.02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 30.25 TCPU 30.16
DIIS TEST: 0.13903E+00 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
CYCLE 2 ALPHA 18.779248 EPSILON 1.809521 DELTA 1.2041E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 31.92 TCPU 31.83
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 32.06 TCPU 31.97
DIIS TEST: 0.54979E-03 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
CYCLE 3 ALPHA 18.851694 EPSILON 1.812644 DELTA 7.2446E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 33.72 TCPU 33.63
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 33.87 TCPU 33.78
DIIS TEST: 0.59174E-07 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
CYCLE 4 ALPHA 18.850953 EPSILON 1.812612 DELTA -7.4167E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 33.88 TCPU 33.79
*******************************************************************************
POLARIZABILITY (ALPHA), DIELECTRIC (EPSILON) AND FIRST-ORDER ELECTRIC
SUSCEPTIBILITY (CHI(1)) TENSORS (INDEPENDENT COMPONENTS)
FR.(eV) COMP. ALPHA(Re,Im) EPSILON(Re,Im) CHI(1)
0.000 XX 18.8509 0.0000 1.8126 0.0000 0.8126
0.000 XY 0.0000 0.0000 0.0000 0.0000 0.0000
0.000 XZ 0.0000 0.0000 0.0000 0.0000 0.0000
0.000 YY 18.8509 0.0000 1.8126 0.0000 0.8126
0.000 YZ 0.0000 0.0000 0.0000 0.0000 0.0000
0.000 ZZ 18.8510 0.0000 1.8126 0.0000 0.8126
DIELECTRIC TENSOR
TENSOR IN PRINCIPAL AXES SYSTEM
AA 1.812611E+00 BB 1.812611E+00 CC 1.812612E+00
REFRACTIVE INDICES
AA 1.346332E+00 BB 1.346332E+00 CC 1.346333E+00
OPTICALLY ISOTROPIC CRYSTAL
EPSILON=N**2=1+CHI(1)=1+ALPHA*4*PI/V, 4*PI/V= 0.04311 BOHR**(-3)
ALPHA IN BOHR**3; EPSILON AND CHI(1) ARE DIMENSIONLESS.
*******************************************************************************
SIZE OF GRID= 40486
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 36.89 TCPU 36.80
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)
*******************************************************************************
FIRST HYPERPOLARIZABILITY (BETA) AND SECOND ELECTRIC SUSCEPTIBILITY (CHI(2))
TENSORS (INDEPENDENT COMPONENTS)
COMPONENT BETA CHI(2) d(MKS) d(cgs)
*******************************************************************************
XXX 0.0000E+00 ( -1.1200E-05) 0.0000E+00 0.0000E+00 0.0000E+00
XXY 0.0000E+00 ( -3.7317E-06) 0.0000E+00 0.0000E+00 0.0000E+00
XXZ 0.0000E+00 ( -3.7319E-06) 0.0000E+00 0.0000E+00 0.0000E+00
XYY 0.0000E+00 ( -7.6804E-06) 0.0000E+00 0.0000E+00 0.0000E+00
XYZ 0.0000E+00 ( 6.2059E-10) 0.0000E+00 0.0000E+00 0.0000E+00
XZZ 0.0000E+00 ( 1.1440E-05) 0.0000E+00 0.0000E+00 0.0000E+00
YYY 0.0000E+00 ( -2.3033E-05) 0.0000E+00 0.0000E+00 0.0000E+00
YYZ 0.0000E+00 ( -7.6794E-06) 0.0000E+00 0.0000E+00 0.0000E+00
YZZ 0.0000E+00 ( 1.1441E-05) 0.0000E+00 0.0000E+00 0.0000E+00
ZZZ 0.0000E+00 ( 3.4327E-05) 0.0000E+00 0.0000E+00 0.0000E+00
*******************************************************************************
CHI(2) = BETA*2PI/V
BETA AND CHI(2) IN A.U.: [BETA] = M**(-1/2) L**(7/2) T
[CHI(2)] = 1/F
(L=LENGTH, M=MASS, T=TIME, F=FIELD INTENSITY)
ELECTRIC SUSCEPTIBILITY IN THE SECOND HARMONIC GENERATION (SHG) CONVENTION IS:
d(A.U.)= 1/2 CHI(2)
d(MKS) = d(A.U.)/0.514220632 pm/V
d(CGS) = d(A.U.)/(4PI*1.7152535) 10**(-7) esu
FIELD INTENSITY: 1 A.U. = 0.514220632*10**(11) V/m = 1.7152535*10**7 esu
BEWARE: CHI(2)=P/(E0*F**2) (MKS)
CHI(2)=P/F**2 (CGS)
WHERE P IS THE POLARIZATION VECTOR AND F IS THE APPLIED ELECTRIC FIELD.
CONSISTENCY IS PRESERVED BY MULTIPLYING THE CGS VALUE TIMES THE PERMITTIVITY
OF THE VACUUM, E0 (CONVERSION FACTORS FROM www.physics.nist.gov/constants).
IN PARENTHESIS: BETA BEFORE SYMMETRIZATION.
*******************************************************************************
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR
CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 36.90 TCPU 36.81
MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 36.90 TCPU 36.81
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 36.91 TCPU 36.81
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 36.91 TCPU 36.82
COMPUTING IR TENSOR ALONG DIRECTION X
COMPUTING IR TENSOR ALONG DIRECTION Y
COMPUTING IR TENSOR ALONG DIRECTION Z
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT IR TENSOR TELAPSE 106.00 TCPU 105.84
*******************************************************************************
* *
* *
* FFFFF RRRR EEEE QQQ U U EEEE N N CCC Y Y *
* F R R E Q Q U U E NN N C Y Y *
* FFF RRRR EEEE Q Q U U EEEE N N N C Y *
* F R R E Q QQ U U E N NN C Y *
* F R R EEEE QQ Q UUU EEEE N N CCC Y *
* *
* *
* CALCULATION OF PHONON FREQUENCIES AT THE GAMMA POINT. *
* *
* SYMMETRY IS EXPLOITED TO BUILD THE TOTAL HESSIAN MATRIX. *
* (F. PASCALE PHD THESIS TURIN-PARIS 2002) *
* *
*******************************************************************************
* INTENSITIES COMPUTED VIA THE CPHF ANALYTICAL APPROACH *
* *
* REFERENCES TO BE QUOTED WHEN USING THIS MODULE: *
* *
* F. Pascale, C.M. Zicovich-Wilson, F. Lopez, B. Civalleri *
* R. Orlando, R. Dovesi *
* The calculation of the vibration frequencies of crystalline *
* compounds and its implementation in the CRYSTAL code *
* J. Comput. Chem. 25 (2004) 888-897 *
* *
* C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, *
* R. Orlando, R. Dovesi *
* The calculation of the vibration frequencies of alpha-quartz: *
* the effect of hamiltonian and basis set *
* J. Comput. Chem. 25 (2004) 1873-1881 *
*******************************************************************************
* *
* FOR THE ANALYTICAL IR INTENSITIES MODULE PLEASE CITE: *
* *
* L. Maschio, B. Kirtman, R. Orlando, M. Rerat, *
* Ab initio analytical infrared intensities for periodic systems *
* through a coupled perturbed Hartree-Fock/Kohn-Sham method *
* J. Chem. Phys. 137, 204113 (2012) *
*******************************************************************************
ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION
1 NA 22.9898 2 CL 34.9689
INFORMATION CONCERNING THE SCF+GRADIENT CALCULATIONS REQUIRED FOR
GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT
CALCULATIONS ARE REQUIRED;
FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED.
POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B
STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A.
N LABEL SYMBOL DISPLACEMENT SYM.
1 EQUILIBRIUM GEOMETRY 48
2 1 NA DX GENERATED BY TRANSLATIONAL INVARIANCE
3 1 NA DY GENERATED BY TRANSLATIONAL INVARIANCE
4 1 NA DZ GENERATED BY TRANSLATIONAL INVARIANCE
5 2 CL DX 8
6 2 CL DY GENERATED FROM LINE X WITH OP 6
7 2 CL DZ GENERATED FROM LINE X WITH OP 5
USE OF RESIDUAL SYMMETRY AFTER DISPLACEMENT
NUMERICAL GRADIENT COMPUTED WITH A DOUBLE DISPLACEMENT (+-DX) FOR EACH
CARTESIAN COORDINATE WITH RESPECT TO THE EQUILIBRIUM CONFIGURATION
DX= 0.003 ANGSTROM
NUMBER OF IRREDUCIBLE ATOMS 2
NUMBER OF SCF+GRADIENT CALCULATIONS 3
ATOM SYMOP ORDER
1 48 6
2 48 6
ATOM : IRREDUCIBLE ATOM
SYMOP : NUMBER OF SYMMETRY OPERATORS THAT DOESN'T MOVE THE IRREDUCIBLE ATOM
ORDER : MAXIMUM ORDER AMONG THE OPERATORS OF THE IRREDUCIBLE ATOM
*******************************************************************************
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR
CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 106.01 TCPU 105.85
MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 106.01 TCPU 105.85
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 106.01 TCPU 105.85
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 106.01 TCPU 105.85
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 161046
DFT PARAMETERS
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
1 11 NA 11.0000 0.0000 1.91000000
2 17 CL 17.0000 0.0000 0.99000000
SIZE OF GRID= 1405
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 106.11 TCPU 105.96
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 106.14 TCPU 105.98
*******************************************************************************
NaCl at the PBE0/SVP level of theory
CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL
*******************************************************************************
CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 106.14 TCPU 105.98
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
ATOMIC WAVEFUNCTION(S)
NUCLEAR CHARGE 11.0 SYMMETRY SPECIES S P
N. ELECTRONS 11.0 NUMBER OF PRIMITIVE GTOS 10 6
NUMBER OF CONTRACTED GTOS 4 2
NUMBER OF CLOSED SHELLS 2 1
OPEN SHELL OCCUPATION 1 0
ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
11.0 8 -1.617022420E+02 1.616850159E+02 -2.000106541E+00 3.5E-06
NUCLEAR CHARGE 17.0 SYMMETRY SPECIES S P
N. ELECTRONS 17.0 NUMBER OF PRIMITIVE GTOS 10 7
NUMBER OF CONTRACTED GTOS 4 3
NUMBER OF CLOSED SHELLS 3 1
OPEN SHELL OCCUPATION 0 5
ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY
17.0 9 -4.593143321E+02 4.592599506E+02 -2.000118411E+00 1.9E-06
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.14 TCPU 105.98
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106.26 TCPU 106.10
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106.36 TCPU 106.20
NUMERICALLY INTEGRATED DENSITY 28.0000184307
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106.40 TCPU 106.23
CYC 0 ETOT(AU) -6.219122428395E+02 DETOT -6.22E+02 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106.40 TCPU 106.23
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106.40 TCPU 106.24
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.2929450E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -2.8657628E-02 AU
DIRECT ENERGY BAND GAP: 8.1807 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106.40 TCPU 106.24
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.40 TCPU 106.24
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106.53 TCPU 106.37
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106.63 TCPU 106.47
NUMERICALLY INTEGRATED DENSITY 28.0000205335
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106.67 TCPU 106.51
CYC 1 ETOT(AU) -6.221800615433E+02 DETOT -2.68E-01 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106.68 TCPU 106.51
DIIS TEST: 0.62523E-02 AT SCF CYCLE 1 - MIX 80 %
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106.68 TCPU 106.51
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -3.0951443E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -1.5093163E-02 AU
DIRECT ENERGY BAND GAP: 8.0116 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106.68 TCPU 106.52
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.68 TCPU 106.52
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 106.81 TCPU 106.64
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 106.91 TCPU 106.74
NUMERICALLY INTEGRATED DENSITY 28.0000199298
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 106.95 TCPU 106.79
CYC 2 ETOT(AU) -6.221891946090E+02 DETOT -9.13E-03 tst 1.84E-04 PX 4.14E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 106.95 TCPU 106.79
DIIS TEST: 0.26996E-02 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 106.95 TCPU 106.79
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8453495E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8289699E-02 AU
DIRECT ENERGY BAND GAP: 8.2403 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 106.96 TCPU 106.79
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 106.96 TCPU 106.79
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.08 TCPU 106.92
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107.18 TCPU 107.02
NUMERICALLY INTEGRATED DENSITY 28.0000187420
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107.23 TCPU 107.06
CYC 3 ETOT(AU) -6.221961775671E+02 DETOT -6.98E-03 tst 7.80E-04 PX 7.60E-02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107.23 TCPU 107.06
DIIS TEST: 0.96579E-06 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107.23 TCPU 107.07
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8426003E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8884116E-02 AU
DIRECT ENERGY BAND GAP: 8.2490 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107.24 TCPU 107.07
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107.24 TCPU 107.07
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.36 TCPU 107.19
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107.46 TCPU 107.30
NUMERICALLY INTEGRATED DENSITY 28.0000187317
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107.50 TCPU 107.34
CYC 4 ETOT(AU) -6.221961787152E+02 DETOT -1.15E-06 tst 1.79E-07 PX 1.54E-03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107.51 TCPU 107.34
DIIS TEST: 0.12652E-06 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107.51 TCPU 107.34
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449159E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8817334E-02 AU
DIRECT ENERGY BAND GAP: 8.2535 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107.51 TCPU 107.35
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107.51 TCPU 107.35
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.64 TCPU 107.47
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 107.74 TCPU 107.57
NUMERICALLY INTEGRATED DENSITY 28.0000187385
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 107.78 TCPU 107.62
CYC 5 ETOT(AU) -6.221961790454E+02 DETOT -3.30E-07 tst 2.42E-08 PX 3.75E-04
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 107.78 TCPU 107.62
DIIS TEST: 0.15623E-08 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 107.79 TCPU 107.62
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8449036E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8839223E-02 AU
DIRECT ENERGY BAND GAP: 8.2540 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 107.79 TCPU 107.62
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 107.79 TCPU 107.62
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 107.92 TCPU 107.75
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108.02 TCPU 107.85
NUMERICALLY INTEGRATED DENSITY 28.0000187389
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108.06 TCPU 107.89
CYC 6 ETOT(AU) -6.221961790496E+02 DETOT -4.21E-09 tst 3.16E-10 PX 5.32E-05
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108.06 TCPU 107.89
DIIS TEST: 0.88387E-12 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108.06 TCPU 107.89
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448882E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8841973E-02 AU
DIRECT ENERGY BAND GAP: 8.2541 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108.07 TCPU 107.90
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108.07 TCPU 107.90
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108.19 TCPU 108.02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108.29 TCPU 108.12
NUMERICALLY INTEGRATED DENSITY 28.0000187389
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108.34 TCPU 108.17
CYC 7 ETOT(AU) -6.221961790496E+02 DETOT 5.00E-12 tst 7.20E-13 PX 2.14E-06
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 108.34 TCPU 108.17
DIIS TEST: 0.31599E-13 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 108.34 TCPU 108.17
INSULATING STATE
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -2.8448859E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG 1.8842130E-02 AU
DIRECT ENERGY BAND GAP: 8.2541 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 108.34 TCPU 108.18
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 108.35 TCPU 108.18
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 108.47 TCPU 108.30
::: PSEUDO TOTAL ENERGY -5.9006547119421E+02
::: VIRIAL COEFFICIENT 1.0248477179365E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 108.57 TCPU 108.40
NUMERICALLY INTEGRATED DENSITY 28.0000187389
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108.61 TCPU 108.45
CYC 8 ETOT(AU) -6.221961790496E+02 DETOT 2.65E-11 tst 5.11E-15 PX 2.14E-06
== SCF ENDED - CONVERGENCE ON ENERGY E(AU) -6.2219617904956E+02 CYCLES 8
ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR
TOTAL ENERGY(DFT)(AU)( 8) -6.2219617904956E+02 DE 2.6E-11 tester 5.1E-15
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 108.61 TCPU 108.45
*******************************************************************************
* FORCE CALCULATION *
*******************************************************************************
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 108.94 TCPU 108.77
INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 644184
INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 73000
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 109.46 TCPU 109.29
CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL)
ATOM X Y Z
1 11 4.555299888187E-16 -3.903127820948E-18 -3.825688644180E-32
2 17 -4.509040595494E-16 -1.517883041480E-18 3.825688644180E-32
RESULTANT FORCE 4.625929269272E-18 -5.421010862428E-18 0.000000000000E+00
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 109.97 TCPU 109.80
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
FORCE CONSTANT MATRIX - NUMERICAL ESTIMATE
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
MAX ABS(DGRAD): MAXIMUM ABSOLUTE GRADIENT DIFFERENCE WITH RESPECT TO
THE CENTRAL POINT
DE: ENERGY DIFFERENCE WITH RESPECT TO THE CENTRAL POINT
(DE IS EXPECTED TO BE POSITIVE FOR ALL DISPLACEMENTS)
ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM
CENTRAL POINT -6.221961790496E+02 8 0.0000E+00 48
2 CL DX 1.2698E-04 -6.221961786887E+02 3 3.6088E-07 8
2 CL DX 1.2697E-04 -6.221961786889E+02 3 3.6064E-07 8
2 CL DY GENERATED FROM A PREVIOUS LINE
2 CL DZ GENERATED FROM A PREVIOUS LINE
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 78.76513 BOHR
CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 122.01 TCPU 121.71
MATRIX SIZE: P(G) 30278, F(G) 5846, P(G) IRR 1547, F(G) IRR 863
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 319
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 122.01 TCPU 121.71
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 122.01 TCPU 121.71
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 122.02 TCPU 121.71
ATOMIC BORN CHARGE TENSOR (UNITS OF e, ELECTRON CHARGE).
DYNAMIC CHARGE = 1/3 * TRACE .
ATOM 1 NA DYNAMIC CHARGE 1.023754
1 2 3
1 1.0238E+00 3.4466E-26 3.4466E-26
2 3.4466E-26 1.0238E+00 0.0000E+00
3 3.4466E-26 0.0000E+00 1.0238E+00
ATOM 2 CL DYNAMIC CHARGE -1.023754
1 2 3
1 -1.0238E+00 -3.4466E-26 -3.4466E-26
2 -3.4466E-26 -1.0238E+00 0.0000E+00
3 -3.4466E-26 0.0000E+00 -1.0238E+00
+++ SYMMETRY ADAPTION OF VIBRATIONAL MODES +++
SYMMETRY INFORMATION:
K-LITTLE GROUP: CLASS TABLE, CHARACTER TABLE.
IRREP-(DIMENSION, NO. IRREDUCIBLE SETS)
[WARNINGS: (1) ONLY ACTIVE IRREPS ARE GENERATED AND LISTED.
(2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE
(3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.]
(P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING
OF THE IRREPS (SEE MANUAL))
CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD)
--------------------------------------------------------------------
C2 | 2; 3; 4;
C3 | 5; 11; 7; 9; 6; 12; 10; 8;
C2' | 13; 14; 17; 18; 23; 24;
C4 | 15; 16; 19; 20; 21; 22;
I | 25;
SGH | 26; 27; 28;
S6 | 29; 35; 31; 33; 30; 36; 34; 32;
SGD | 37; 38; 41; 42; 47; 48;
S4 | 39; 40; 43; 44; 45; 46;
IRREP/CLA E C2 C3 C2' C4 I SGH S6 SGD S4
-------------------------------------------------------------------------------
MULTIP | 1 3 8 6 6 1 3 8 6 6
-------------------------------------------------------------------------------
Fu | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00
Fu -(3, 2);
BORN CHARGE VECTOR IN THE BASIS OF NORMAL MODES (UNITS OF e*M_E**(-1/2) ).
e AND M_E ARE UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY.
MODE X Y Z
1 -0.65009E-18 -0.16804E-43 -0.16804E-43
2 -0.16804E-43 -0.65009E-18 0.00000E+00
3 -0.16804E-43 0.00000E+00 -0.65009E-18
4 -0.21675E-27 -0.64382E-02 0.00000E+00
5 -0.64382E-02 -0.21675E-27 -0.21675E-27
6 -0.21675E-27 0.00000E+00 -0.64382E-02
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
VIBRATIONAL CONTRIBUTIONS TO THE STATIC DIELECTRIC TENSOR (OSCILLATOR
STRENGTHS) ARE PURE NUMBERS. THEY ARE COMPUTED FOR EACH nth MODE AS:
f_(n,ij) = 1 / (4 * pi * eps0) * 4 * pi / V * Z_(n,i) * Z_(n,j) / nu_n**2
WHERE:
1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)]
V CELL VOLUME (BOHR**3) [L**3]
Z_(n,i) ith COMPONENT OF BORN CHARGE VECTOR IN THE BASIS
OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)]
nu_n FREQUENCY (HARTREE) [T**(-1)]
e, M_E UNITS OF ELECTRON CHARGE AND MASS, RESPECTIVELY
M, L, T, C MASS, LENGTH, TIME, CURRENT, RESPECTIVELY
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
MODE CARTESIAN AXES SYSTEM
4 0.00000 0.00000 0.00000
0.00000 2.01716 0.00000
0.00000 0.00000 0.00000
5 2.01716 0.00000 0.00000
0.00000 0.00000 0.00000
0.00000 0.00000 0.00000
6 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000
0.00000 0.00000 2.01716
SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE' STATIC DIELECTRIC TENSOR
2.01716 0.00000 0.00000
0.00000 2.01716 0.00000
0.00000 0.00000 2.01716
INTEGRATED IR INTENSITIES, IN UNITS OF KM/MOL, ARE COMPUTED UNDER THE
HYPOTHESIS OF ISOTROPIC RESPONSE (I.E. POWDER SAMPLE):
INTENS_n = 1 / (4 * pi * eps0) * pi * N_AV / 3 / c**2 *
* d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 )
= 0.17770712E+07 * d_n * ( Z_(n,x)**2 + Z_(n,y)**2 + Z_(n,z)**2 )
WHERE:
1/(4*pi*eps0) 1 A.U. [M*L**3*T**(-4)*C**(-2)]
N_AV AVOGADRO'S NUMBER [QM**(-1)]
c SPEED OF LIGHT [L*T**(-1)]
d_n DEGENERACY OF THE MODE
Z_(n,x) xth COMPONENT OF BORN CHARGE VECTOR IN THE BASIS
OF NORMAL MODES ( e*M_E**(-1/2) ) [C*T*M**(-1/2)]
M,L,T,C,QM MASS, LENGTH, TIME, CURRENT, QUANTITY OF MATTER, RESPECTIVELY
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
EIGENVALUES (EIGV) OF THE MASS WEIGHTED HESSIAN MATRIX AND HARMONIC TRANSVERSE
OPTICAL (TO) FREQUENCIES. IRREP LABELS REFER TO SYMMETRY REPRESENTATION
ANALYSIS; A AND I INDICATE WHETHER THE MODE IS ACTIVE OR INACTIVE,
RESPECTIVELY, FOR IR AND RAMAN; INTEGRATED IR INTENSITIES IN BRACKETS.
CONVERSION FACTORS FOR FREQUENCIES:
1 CM**(-1) = 0.4556335E-05 HARTREE
1 THZ = 0.3335641E+02 CM**(-1)
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
MODES EIGV FREQUENCIES IRREP IR INTENS RAMAN
(HARTREE**2) (CM**-1) (THZ) (KM/MOL)
1- 3 0.0000E+00 0.0000 0.0000 (Fu ) A ( 0.00) I
4- 6 0.8858E-06 206.5643 6.1926 (Fu ) A ( 220.98) I
NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES (IN BOHR)
FREQ(CM**-1) 0.00 0.00 0.00 206.56 206.56 206.56
AT. 1 NA X -0.1314 0.0000 0.0000 0.0000 -0.1237 0.0000
Y 0.0000 -0.1314 0.0000 -0.1237 0.0000 0.0000
Z 0.0000 0.0000 -0.1314 0.0000 0.0000 -0.1237
AT. 2 CL X -0.1314 0.0000 0.0000 0.0000 0.0813 0.0000
Y 0.0000 -0.1314 0.0000 0.0813 0.0000 0.0000
Z 0.0000 0.0000 -0.1314 0.0000 0.0000 0.0813
*******************************************************************************
VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP]
TO MODES
297.2 [ 4;Fu ] 297.2 [ 5;Fu ] 297.2 [ 6;Fu ]
*******************************************************************************
HARMONIC VIBRATIONAL CONTRIBUTIONS TO THERMODYNAMIC FUNCTIONS AT GIVEN
TEMPERATURE AND PRESSURE:
(EL = ELECTRONIC ENERGY
E0 = ZERO-POINT ENERGY
ET = THERMAL CONTRIBUTION TO THE VIBRATIONAL ENERGY
PV = PRESSURE * VOLUME
TS = TEMPERATURE * ENTROPY)
AU/CELL EV/CELL KJ/MOL
EL : -622.196179049564 -16930.818778132725 -1633575.83788204
E0 : 0.001411764053 0.038416052912 3.70658600
*******************************************************************************
THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS
AT (T = 298.15 K, P = 0.10132500E+00 MPA):
AU/CELL EV/CELL KJ/MOL
ET : 0.001651543268 0.044940777071 4.33612624
PV : 0.000001003966 0.000027319305 0.00263591
TS : 0.002956035600 0.080437818065 7.76107038
ET+PV-TS : -0.001303488366 -0.035469721689 -3.42230822
EL+E0+ET+PV-TS: -622.196070773877 -16930.815831801501 -1633575.55360427
OTHER THERMODYNAMIC FUNCTIONS:
mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K)
ENTROPY : 0.009914591985 0.269789763761 26.03075759
HEAT CAPACITY : 0.008751375339 0.238137029637 22.97673272
*******************************************************************************
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 122.03 TCPU 121.72
EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 13:58:04.5
NODE 0 CPU TIME = 121.717
NODE 1 CPU TIME = 121.976
NODE 2 CPU TIME = 121.976
NODE 3 CPU TIME = 121.966
NODE 4 CPU TIME = 121.981
NODE 5 CPU TIME = 121.972
NODE 6 CPU TIME = 121.683
NODE 7 CPU TIME = 121.928
NODE 8 CPU TIME = 121.966
NODE 9 CPU TIME = 121.951
NODE 10 CPU TIME = 121.978
NODE 11 CPU TIME = 121.970
TOTAL CPU TIME = 1463.069
------------------------------------------------------
Pcrystal finished normally
------------------------------------------------------
SCF wavefunction fort.9 saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.w
FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.freqinfo
Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.f13
CPHF RESTART data fort.31 saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.cphf
Born charges BORN.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.born
IR tensor for IRREA TENS_IR.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.tensir
Temporary directory /chemtemp/CRY_9310 removed from node compute-0-0.local
Date: 2018-06-10 13:58:04
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