mirror of https://github.com/phonopy/phonopy.git
853 lines
45 KiB
Plaintext
853 lines
45 KiB
Plaintext
Date: 2018-06-10 13:26:51
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Running on: compute-0-0
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Temporary directory: /chemtemp/CRY_7230
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Executable: /share/apps/chem/crystal/c17/bin/v1_0_2/Pcrystal
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Output: /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.o
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Input data crystal.d12
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si_cF8_alpha at PBE0/SVP level of theory
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CRYSTAL
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0 0 0
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227
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5.44897370
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1
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14 .125 .125 .125
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FREQCALC
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NUMDERIV
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2
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ENDFREQ
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END
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14 7
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0 0 5 2.0 1.0
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6903.7118686 0.13373962995E-02
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1038.4346419 0.99966546241E-02
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235.87581480 0.44910165101E-01
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66.069385169 0.11463638540
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20.247945761 0.10280063858
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0 0 3 2.0 1.0
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34.353481730 0.70837285010E-01
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3.6370788192 -0.43028836252
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1.4002048599 -0.41382774969
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0 0 1 2.0 1.0
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0.25943211957 1.0000000000
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0 1 1 0.0 1.0
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0.12000000000 1.0 1.0
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0 2 5 6.0 1.0
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179.83907373 0.61916656462E-02
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41.907258846 0.43399431982E-01
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12.955294367 0.15632019351
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4.4383267393 0.29419996982
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1.5462247904 0.23536823814
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0 2 1 2.0 1.0
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0.40981363585 1.0000000000
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0 3 1 0.0 1.0
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0.35000000000 1.0000000000
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99 0
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END
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DFT
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PBE0
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END
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SHRINK
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8 8
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TOLINTEG
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8 8 8 8 16
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MAXCYCLE
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60
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FMIXING
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80
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EXCHSIZE
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30000000
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BIPOSIZE
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30000000
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TOLDEE
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9
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ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local
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PROCESS 0 OF 12 WORKING
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PROCESS 2 OF 12 WORKING
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PROCESS 3 OF 12 WORKING
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PROCESS 4 OF 12 WORKING
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PROCESS 6 OF 12 WORKING
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PROCESS 7 OF 12 WORKING
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PROCESS 8 OF 12 WORKING
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PROCESS 9 OF 12 WORKING
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PROCESS 10 OF 12 WORKING
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PROCESS 11 OF 12 WORKING
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PROCESS 1 OF 12 WORKING
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PROCESS 5 OF 12 WORKING
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*******************************************************************************
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* *
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* CRYSTAL17 *
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* public : 1.0.1 - Feb 1st, 2017 *
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* HTTP://WWW.CRYSTAL.UNITO.IT *
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* *
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* MAIN AUTHORS *
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* *
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* R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), *
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* C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), *
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* K. DOLL(5), N.M. HARRISON(2,6), I.J. BUSH(7), Ph. D'ARCO(8), *
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* M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) *
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* M. RE'RAT(14), S. CASASSA(1,11) *
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* *
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* CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY *
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* *
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* M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), *
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* J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), *
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* B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) *
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* G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) *
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* M.T. RUGGIERO(18) *
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* *
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* (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) *
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* (2) COMPUTATIONAL SCIENCE & ENGINEERING DEPARTMENT - STFC DARESBURY (UK) *
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* (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) *
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* (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) *
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* (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) *
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* (6) IMPERIAL COLLEGE - LONDON (UK) *
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* (7) OXFORD E-RESEARCH CENTRE - OXFORD (UK) *
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* (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) *
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* (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) *
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*(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) *
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*(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) *
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*(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) *
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*(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) *
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*(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) *
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*(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) *
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*(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) *
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*(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) *
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*(18) CAMBRIDGE UNIVERSITY - CAMBRIDGE (UK) *
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* *
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*******************************************************************************
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EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:26:52.3
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si_cF8_alpha at PBE0/SVP level of theory
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CRYSTAL CALCULATION
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(INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY)
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CRYSTAL FAMILY : CUBIC
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CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL
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SPACE GROUP (CENTROSYMMETRIC) : F D 3 M
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LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL
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A B C ALPHA BETA GAMMA
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5.44897 5.44897 5.44897 90.00000 90.00000 90.00000
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NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 1
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INPUT COORDINATES
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ATOM AT. N. COORDINATES
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1 14 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01
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*******************************************************************************
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<< INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL
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*******************************************************************************
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LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL
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A B C ALPHA BETA GAMMA VOLUME
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3.85301 3.85301 3.85301 60.00000 60.00000 60.00000 40.446798
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COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS)
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N. ATOM EQUIV AT. N. X Y Z
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1 1 1 14 SI 1.25000000000E-01 1.25000000000E-01 1.25000000000E-01
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2 1 2 14 SI -1.25000000000E-01 -1.25000000000E-01 -1.25000000000E-01
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NUMBER OF SYMMETRY OPERATORS : 48
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*******************************************************************************
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* GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM
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*******************************************************************************
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GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP
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FRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQFRQ
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FREQUENCY CALCULATION
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INFORMATION **** INPFREQ **** NUMERICAL DERIVATIVE OF GRADIENT OPTION 2
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INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN
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GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
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NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR
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GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3
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(NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500)
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*******************************************************************************
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LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM
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PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 40.446798 - DENSITY 2.297 g/cm^3
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A B C ALPHA BETA GAMMA
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3.85300625 3.85300625 3.85300625 60.000000 60.000000 60.000000
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*******************************************************************************
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ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 2
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ATOM X/A Y/B Z/C
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*******************************************************************************
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1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01
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2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01
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TRANSFORMATION MATRIX PRIMITIVE-CRYSTALLOGRAPHIC CELL
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-1.0000 1.0000 1.0000 1.0000 -1.0000 1.0000 1.0000 1.0000 -1.0000
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*******************************************************************************
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CRYSTALLOGRAPHIC CELL (VOLUME= 161.78719119)
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A B C ALPHA BETA GAMMA
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5.44897370 5.44897370 5.44897370 90.000000 90.000000 90.000000
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COORDINATES IN THE CRYSTALLOGRAPHIC CELL
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ATOM X/A Y/B Z/C
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*******************************************************************************
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1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01
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2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01
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T = ATOM BELONGING TO THE ASYMMETRIC UNIT
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**** 48 SYMMOPS - TRANSLATORS IN FRACTIONAL UNITS
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**** MATRICES AND TRANSLATORS IN THE CRYSTALLOGRAPHIC REFERENCE FRAME
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V INV ROTATION MATRICES TRANSLATORS
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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
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2 2 0.00 1.00 0.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
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3 3 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.50 0.00 0.00
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4 4 0.00 0.00 1.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.50 0.00
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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
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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
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7 8 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
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8 7 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00
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9 10 -1.00 -1.00 -1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.50 0.00 0.00
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10 9 0.00 0.00 1.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
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11 12 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00
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12 11 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00
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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
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14 14 -1.00 0.00 0.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50
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15 16 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.50 0.00
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16 15 1.00 1.00 1.00 0.00 0.00 -1.00 -1.00 0.00 0.00 0.50 0.00 0.00
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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
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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
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19 21 0.00 0.00 -1.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50
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20 22 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.50 0.00 0.00
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21 19 0.00 -1.00 0.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00
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22 20 0.00 -1.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50
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23 23 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00
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24 24 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.50 0.00
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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
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26 26 0.00 -1.00 0.00 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50
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27 27 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 -1.00 0.00 0.50 0.00 0.00
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28 28 0.00 0.00 -1.00 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.50 0.00
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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
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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
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31 32 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 1.00 1.00 0.00 0.00 0.50
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32 31 -1.00 0.00 0.00 1.00 1.00 1.00 0.00 -1.00 0.00 0.00 0.50 0.00
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33 34 1.00 1.00 1.00 0.00 -1.00 0.00 -1.00 0.00 0.00 0.50 0.00 0.00
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34 33 0.00 0.00 -1.00 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.50
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35 36 0.00 -1.00 0.00 1.00 1.00 1.00 0.00 0.00 -1.00 0.00 0.50 0.00
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36 35 1.00 1.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00
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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
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38 38 1.00 0.00 0.00 0.00 1.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
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39 40 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.50 0.00
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40 39 -1.00 -1.00 -1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.50 0.00 0.00
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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
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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
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43 45 0.00 0.00 1.00 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
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44 46 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.50 0.00 0.00
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45 43 0.00 1.00 0.00 -1.00 -1.00 -1.00 1.00 0.00 0.00 0.00 0.50 0.00
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46 44 0.00 1.00 0.00 0.00 0.00 1.00 -1.00 -1.00 -1.00 0.00 0.00 0.50
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47 47 -1.00 -1.00 -1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00
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48 48 1.00 0.00 0.00 -1.00 -1.00 -1.00 0.00 0.00 1.00 0.00 0.50 0.00
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DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM)
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X Y Z
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0.000000000000E+00 0.272448685000E+01 0.272448685000E+01
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0.272448685000E+01 0.000000000000E+00 0.272448685000E+01
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0.272448685000E+01 0.272448685000E+01 0.000000000000E+00
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CARTESIAN COORDINATES - PRIMITIVE CELL
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*******************************************************************************
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* ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM)
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*******************************************************************************
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1 14 SI 6.811217125000E-01 6.811217125000E-01 6.811217125000E-01
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2 14 SI -6.811217125000E-01 -6.811217125000E-01 -6.811217125000E-01
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*******************************************************************************
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LOCAL ATOMIC FUNCTIONS BASIS SET
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*******************************************************************************
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ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF
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*******************************************************************************
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1 SI 1.287 1.287 1.287
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1 S
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6.904E+03 1.337E-03 0.000E+00 0.000E+00
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1.038E+03 9.997E-03 0.000E+00 0.000E+00
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2.359E+02 4.491E-02 0.000E+00 0.000E+00
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6.607E+01 1.146E-01 0.000E+00 0.000E+00
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2.025E+01 1.028E-01 0.000E+00 0.000E+00
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2 S
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3.435E+01 7.084E-02 0.000E+00 0.000E+00
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3.637E+00-4.303E-01 0.000E+00 0.000E+00
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1.400E+00-4.138E-01 0.000E+00 0.000E+00
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3 S
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2.594E-01 1.000E+00 0.000E+00 0.000E+00
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4- 7 SP
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1.200E-01 1.000E+00 1.000E+00 0.000E+00
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8- 10 P
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1.798E+02 0.000E+00 6.192E-03 0.000E+00
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4.191E+01 0.000E+00 4.340E-02 0.000E+00
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1.296E+01 0.000E+00 1.563E-01 0.000E+00
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4.438E+00 0.000E+00 2.942E-01 0.000E+00
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1.546E+00 0.000E+00 2.354E-01 0.000E+00
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11- 13 P
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4.098E-01 0.000E+00 1.000E+00 0.000E+00
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14- 18 D
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3.500E-01 0.000E+00 0.000E+00 1.000E+00
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2 SI -1.287 -1.287 -1.287
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INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
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INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
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INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
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INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb
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INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb
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*******************************************************************************
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NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID
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NEW DEFAULT: DIIS ACCELERATOR ACTIVE
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USE KEYWORD NODIIS TO TURN IT OFF
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*******************************************************************************
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INFORMATION **** TOLINTEG **** COULOMB AND EXCHANGE SERIES TOLERANCES MODIFIED
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INFORMATION **** MAXCYCLE **** MAX NUMBER OF SCF CYCLES SET TO 60
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INFORMATION **** EXCHSIZE **** EXCHANGE BIPOLAR BUFFER SIZE SET TO 30000000
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INFORMATION **** BIPOSIZE **** COULOMB BIPOLAR BUFFER SET TO 30000000
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INFORMATION **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 9
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WARNING **** READM2 **** PROBABLE LOSS IN FREQCALC ACCURACY; SCF TOL LT 10
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*******************************************************************************
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N. OF ATOMS PER CELL 2 COULOMB OVERLAP TOL (T1) 10** -8
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NUMBER OF SHELLS 14 COULOMB PENETRATION TOL (T2) 10** -8
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NUMBER OF AO 36 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 5.1485340 5.1485340 -0.6101917 0.6101917 0.6101917
|
|
5.1485340 0.0000000 5.1485340 0.6101917 -0.6101917 0.6101917
|
|
5.1485340 5.1485340 0.0000000 0.6101917 0.6101917 -0.6101917
|
|
|
|
DISK SPACE FOR EIGENVECTORS (FTN 10) 71280 REALS
|
|
|
|
SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.07 TCPU 0.02
|
|
|
|
MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112
|
|
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369
|
|
|
|
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 SI 4 2.3595 4.4588 2 SI 0 0 0 2 SI 1 0 0 2 SI 0 1 0
|
|
2 SI 0 0 1
|
|
1 SI 12 3.8530 7.2811 1 SI -1 0 0 1 SI 1 0 0 1 SI -1 0 1
|
|
1 SI 1 0-1 1 SI -1 1 0 1 SI 1-1 0
|
|
1 SI 0-1 0 1 SI 0 1 0 1 SI 0-1 1
|
|
1 SI 0 1-1 1 SI 0 0-1 1 SI 0 0 1
|
|
1 SI 12 4.5181 8.5379 2 SI 1 0-1 2 SI -1 0 1 2 SI 1-1 0
|
|
2 SI -1 1 0 2 SI 0 1-1 2 SI 0-1 1
|
|
2 SI 1 1-1 2 SI 1-1 1 2 SI -1 1 1
|
|
2 SI 1 1 0 2 SI 1 0 1 2 SI 0 1 1
|
|
1 SI 6 5.4490 10.2971 1 SI -1-1 1 1 SI 1 1-1 1 SI -1 1-1
|
|
1 SI 1-1 1 1 SI -1 1 1 1 SI 1-1-1
|
|
1 SI 12 5.9379 11.2210 2 SI -1 0 0 2 SI 0-1 0 2 SI 0 0-1
|
|
2 SI 2 0-1 2 SI 2-1 0 2 SI -1 0 2
|
|
2 SI -1 2 0 2 SI 0 2-1 2 SI 0-1 2
|
|
2 SI 2 0 0 2 SI 0 2 0 2 SI 0 0 2
|
|
1 SI 24 6.6736 12.6113 1 SI -2 0 1 1 SI 2 0-1 1 SI -2 1 0
|
|
1 SI 2-1 0 1 SI -2 1 1 1 SI 2-1-1
|
|
1 SI -1-1 0 1 SI 1 1 0 1 SI -1-1 2
|
|
1 SI 1 1-2 1 SI -1 0-1 1 SI 1 0 1
|
|
1 SI -1 0 2 1 SI 1 0-2 1 SI -1 2-1
|
|
1 SI 1-2 1 1 SI -1 2 0 1 SI 1-2 0
|
|
1 SI 0-2 1 1 SI 0 2-1 1 SI 0-1-1
|
|
1 SI 0 1 1 1 SI 0-1 2 1 SI 0 1-2
|
|
|
|
|
|
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.07 TCPU 0.02
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.07 TCPU 0.02
|
|
|
|
*******************************************************************************
|
|
* *
|
|
* *
|
|
* 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 BERRY PHASE 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 *
|
|
*******************************************************************************
|
|
|
|
|
|
|
|
ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION
|
|
|
|
1 SI 27.9769 2 SI 27.9769
|
|
|
|
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 SI DX 4
|
|
3 1 SI DY GENERATED FROM LINE X WITH OP 6
|
|
4 1 SI 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 1
|
|
NUMBER OF SCF+GRADIENT CALCULATIONS 3
|
|
|
|
ATOM SYMOP ORDER
|
|
1 24 4
|
|
|
|
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 77.05620 BOHR
|
|
|
|
CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
|
|
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.08 TCPU 0.03
|
|
|
|
MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112
|
|
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369
|
|
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.08 TCPU 0.03
|
|
|
|
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.08 TCPU 0.03
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.09 TCPU 0.03
|
|
INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 385812
|
|
|
|
DFT PARAMETERS
|
|
|
|
ATOM ELECTRONS NET CHARGE R(ANGSTROM)
|
|
1 14 SI 14.0000 0.0000 1.17000000
|
|
|
|
SIZE OF GRID= 1595
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 0.15 TCPU 0.10
|
|
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 0.17 TCPU 0.12
|
|
|
|
*******************************************************************************
|
|
si_cF8_alpha at 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 0.17 TCPU 0.12
|
|
|
|
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
|
|
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 0.18 TCPU 0.12
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 0.36 TCPU 0.30
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 1.15 TCPU 1.10
|
|
NUMERICALLY INTEGRATED DENSITY 28.0002590475
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 1.23 TCPU 1.18
|
|
CYC 0 ETOT(AU) -5.791480118495E+02 DETOT -5.79E+02 tst 0.00E+00 PX 1.00E+00
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 1.23 TCPU 1.18
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 1.24 TCPU 1.18
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9279680E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.5737708E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 0.9638 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -8.0027608E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 1.24 TCPU 1.18
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.24 TCPU 1.19
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 1.43 TCPU 1.37
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 2.23 TCPU 2.18
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001957658
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 2.33 TCPU 2.27
|
|
CYC 1 ETOT(AU) -5.786456574766E+02 DETOT 5.02E-01 tst 0.00E+00 PX 1.00E+00
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 2.33 TCPU 2.27
|
|
DIIS TEST: 0.93490E-04 AT SCF CYCLE 1 - MIX 80 %
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 2.33 TCPU 2.27
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.9053647E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.4887700E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 1.1336 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -7.1811871E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 2.34 TCPU 2.28
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2.34 TCPU 2.28
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.53 TCPU 2.47
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 3.33 TCPU 3.27
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001955202
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 3.43 TCPU 3.37
|
|
CYC 2 ETOT(AU) -5.786460905548E+02 DETOT -4.33E-04 tst 3.10E-05 PX 7.90E-03
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 3.43 TCPU 3.37
|
|
DIIS TEST: 0.60383E-04 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 3.43 TCPU 3.37
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8366128E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1432542E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 1.8867 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8553564E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 3.43 TCPU 3.38
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 3.44 TCPU 3.38
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 3.62 TCPU 3.56
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 4.43 TCPU 4.36
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001941077
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 4.52 TCPU 4.46
|
|
CYC 3 ETOT(AU) -5.786469171251E+02 DETOT -8.27E-04 tst 5.90E-04 PX 3.17E-02
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 4.52 TCPU 4.46
|
|
DIIS TEST: 0.10094E-07 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 4.53 TCPU 4.46
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8378596E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1439941E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 1.8881 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8623831E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 4.53 TCPU 4.46
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 4.53 TCPU 4.47
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 4.72 TCPU 4.65
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.52 TCPU 5.43
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001941317
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5.62 TCPU 5.53
|
|
CYC 4 ETOT(AU) -5.786469172666E+02 DETOT -1.41E-07 tst 2.78E-08 PX 4.88E-04
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5.62 TCPU 5.53
|
|
DIIS TEST: 0.35069E-09 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5.62 TCPU 5.53
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8384125E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444242E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 1.8884 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672450E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5.63 TCPU 5.53
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5.63 TCPU 5.54
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 5.82 TCPU 5.72
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6.62 TCPU 6.53
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001941209
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6.72 TCPU 6.62
|
|
CYC 5 ETOT(AU) -5.786469173109E+02 DETOT -4.44E-08 tst 1.24E-10 PX 9.88E-05
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6.72 TCPU 6.62
|
|
DIIS TEST: 0.19909E-10 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6.72 TCPU 6.62
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383914E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444297E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 1.8884 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672435E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6.72 TCPU 6.63
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6.73 TCPU 6.63
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6.91 TCPU 6.82
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 7.72 TCPU 7.62
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001941231
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 7.81 TCPU 7.72
|
|
CYC 6 ETOT(AU) -5.786469173051E+02 DETOT 5.82E-09 tst 5.76E-12 PX 1.36E-05
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 7.81 TCPU 7.72
|
|
DIIS TEST: 0.68231E-14 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 7.82 TCPU 7.72
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383922E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444316E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 1.8884 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672624E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 7.82 TCPU 7.73
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 7.82 TCPU 7.73
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 8.01 TCPU 7.91
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 8.81 TCPU 8.72
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001941232
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 8.91 TCPU 8.81
|
|
CYC 7 ETOT(AU) -5.786469173049E+02 DETOT 2.10E-10 tst 1.59E-14 PX 1.62E-07
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 8.91 TCPU 8.81
|
|
DIIS TEST: 0.55865E-17 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 8.91 TCPU 8.82
|
|
INSULATING STATE
|
|
TOP OF VALENCE BANDS - BAND 14; K 1; EIG -1.8383924E-01 AU
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 18; EIG -1.1444319E-01 AU
|
|
INDIRECT ENERGY BAND GAP: 1.8884 eV
|
|
BOTTOM OF VIRTUAL BANDS - BAND 15; K 1; EIG -3.8672657E-02 AU
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 8.92 TCPU 8.82
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 8.92 TCPU 8.82
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 9.11 TCPU 9.01
|
|
::: PSEUDO TOTAL ENERGY -5.4717336457104E+02
|
|
::: VIRIAL COEFFICIENT 1.0262250722935E+00
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 9.91 TCPU 9.81
|
|
NUMERICALLY INTEGRATED DENSITY 28.0001941232
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10.01 TCPU 9.91
|
|
CYC 8 ETOT(AU) -5.786469173049E+02 DETOT -1.18E-11 tst 7.30E-17 PX 1.62E-07
|
|
|
|
== SCF ENDED - CONVERGENCE ON ENERGY E(AU) -5.7864691730492E+02 CYCLES 8
|
|
|
|
|
|
ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR
|
|
|
|
|
|
TOTAL ENERGY(DFT)(AU)( 8) -5.7864691730492E+02 DE-1.2E-11 tester 7.3E-17
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 10.01 TCPU 9.91
|
|
|
|
*******************************************************************************
|
|
* FORCE CALCULATION *
|
|
*******************************************************************************
|
|
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 10.34 TCPU 10.24
|
|
INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 1543248
|
|
INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 162800
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 11.22 TCPU 11.12
|
|
|
|
CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL)
|
|
ATOM X Y Z
|
|
1 14 -1.236452659204E-16 3.763759340668E-16 -7.034370068435E-16
|
|
2 14 1.120804427472E-16 -3.740629694322E-16 7.126888653821E-16
|
|
|
|
RESULTANT FORCE -1.156482317318E-17 2.312964634636E-18 9.251858538543E-18
|
|
|
|
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 15.72 TCPU 15.63
|
|
|
|
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 -5.786469173049E+02 8 0.0000E+00 48
|
|
1 SI DX 8.6653E-04 -5.786469148907E+02 5 2.4142E-06 4
|
|
1 SI DX 8.6653E-04 -5.786469148907E+02 5 2.4142E-06 4
|
|
1 SI DY GENERATED FROM A PREVIOUS LINE
|
|
1 SI DZ GENERATED FROM A PREVIOUS LINE
|
|
|
|
GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14
|
|
NO.OF VECTORS CREATED 6999 STARS 105 RMAX 77.05620 BOHR
|
|
|
|
CAPPA:IS1 8;IS2 8;IS3 8; K PTS MONK NET 29; SYMMOPS:K SPACE 48;G SPACE 48
|
|
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 109.33 TCPU 109.12
|
|
|
|
MATRIX SIZE: P(G) 91012, F(G) 15214, P(G) IRR 2553, F(G) IRR 1112
|
|
MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 369
|
|
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 109.33 TCPU 109.12
|
|
|
|
THERE ARE NO SYMMETRY ALLOWED DIRECTIONS
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 109.33 TCPU 109.12
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 109.33 TCPU 109.12
|
|
|
|
+++ 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
|
|
-------------------------------------------------------------------------------
|
|
F2g | 3.00 -1.00 0.00 1.00 -1.00 3.00 -1.00 0.00 1.00 -1.00
|
|
F1u | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00
|
|
|
|
F2g-(3, 1);
|
|
F1u-(3, 1);
|
|
|
|
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 (F1u) A ( 0.00) I
|
|
4- 6 0.5994E-05 537.3423 16.1091 (F2g) I ( 0.00) A
|
|
|
|
NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES (IN BOHR)
|
|
|
|
FREQ(CM**-1) 0.00 0.00 0.00 537.34 537.34 537.34
|
|
|
|
AT. 1 SI X 0.1337 0.0000 0.0000 0.0633 0.0000 0.0000
|
|
Y 0.0000 0.1337 0.0000 0.0000 0.0633 0.0000
|
|
Z 0.0000 0.0000 0.1337 0.0000 0.0000 0.0633
|
|
AT. 2 SI X 0.1337 0.0000 0.0000 -0.0633 0.0000 0.0000
|
|
Y 0.0000 0.1337 0.0000 0.0000 -0.0633 0.0000
|
|
Z 0.0000 0.0000 0.1337 0.0000 0.0000 -0.0633
|
|
|
|
*******************************************************************************
|
|
|
|
VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP]
|
|
|
|
TO MODES
|
|
773.1 [ 4;F2g] 773.1 [ 5;F2g] 773.1 [ 6;F2g]
|
|
|
|
*******************************************************************************
|
|
|
|
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 : -578.646917304923 -15745.783120012358 -1519237.26728472
|
|
E0 : 0.003672467290 0.099932915441 9.64206151
|
|
|
|
|
|
*******************************************************************************
|
|
|
|
THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS
|
|
|
|
AT (T = 298.15 K, P = 0.10132500E+00 MPA):
|
|
|
|
AU/CELL EV/CELL KJ/MOL
|
|
ET : 0.000593753213 0.016156846318 1.55889884
|
|
PV : 0.000000940026 0.000025579403 0.00246804
|
|
TS : 0.000813948032 0.022148651956 2.13702026
|
|
ET+PV-TS : -0.000219254793 -0.005966226235 -0.57565338
|
|
EL+E0+ET+PV-TS: -578.643464092427 -15745.689153323152 -1519228.20087658
|
|
|
|
OTHER THERMODYNAMIC FUNCTIONS:
|
|
|
|
mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K)
|
|
ENTROPY : 0.002729995075 0.074286942665 7.16760106
|
|
HEAT CAPACITY : 0.005581373470 0.151876893404 14.65389398
|
|
|
|
*******************************************************************************
|
|
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 109.34 TCPU 109.13
|
|
EEEEEEEEEE TERMINATION DATE 10 06 2018 TIME 13:28:41.6
|
|
NODE 0 CPU TIME = 109.125
|
|
NODE 1 CPU TIME = 109.276
|
|
NODE 2 CPU TIME = 109.278
|
|
NODE 3 CPU TIME = 109.299
|
|
NODE 4 CPU TIME = 109.269
|
|
NODE 5 CPU TIME = 109.292
|
|
NODE 6 CPU TIME = 109.071
|
|
NODE 7 CPU TIME = 109.261
|
|
NODE 8 CPU TIME = 109.294
|
|
NODE 9 CPU TIME = 109.302
|
|
NODE 10 CPU TIME = 109.291
|
|
NODE 11 CPU TIME = 109.287
|
|
TOTAL CPU TIME = 1311.050
|
|
------------------------------------------------------
|
|
Pcrystal finished normally
|
|
------------------------------------------------------
|
|
SCF wavefunction fort.9 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.w
|
|
FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.freqinfo
|
|
Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.f13
|
|
Temporary directory /chemtemp/CRY_7230 removed from node compute-0-0.local
|
|
Date: 2018-06-10 13:28:41
|