Date: 2018-03-19 11:14:38 Running on: compute-0-4 Temporary directory: /chemtemp/CRY_17360 Executable: /share/apps/chem/crystal/c17/bin/v1_0_1/Pcrystal Output: /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.o Input data mgoh2_pbe0_tzvp_fq.d12 Brucite Mg(OH)2 from Mg(OH2)_34401.cif CRYSTAL 1 0 0 P -3 m 1 3.15801111 4.69632387 3 12 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 8 3.333333333333E-01 -3.333333333333E-01 2.212582704208E-01 1 3.333333333333E-01 -3.333333333333E-01 4.252689999198E-01 FREQCALC NUMDERIV 2 INTENS INTRAMAN INTCPHF ENDINTCPHF IRSPEC DAMPFAC 8 ENDIRSPEC RAMSPEC DAMPFAC 8 VOIGT 0.5 ENDRAMSPEC ENDFREQ ENDGEOM 1 4 0 0 3 1.0 1.0 45.351741106 0.60251978000E-02 6.8233001522 0.45021094000E-01 1.5944879907 0.20189726000 0 0 1 0.0 1.0 0.44546978735 1.00000000000 0 0 1 0.0 1.0 0.13000000000 1.00000000000 0 2 1 0.0 1.0 0.80 1.00000000000 8 7 0 0 6 2.0 1.0 27032.382631 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 0 0 2 2.0 1.0 12.271113873 0.39768730901 4.9159842006 0.24627849430 0 0 1 0.0 1.0 0.90086482370 1.0000000000 0 1 1 0.0 1.0 0.25000000000 1.0 1.0 0 2 4 4.0 1.0 75.300554155 0.60685103418E-02 17.743733858 0.41912575824E-01 5.5355828651 0.16153841088 2.0685535103 0.35706951311 0 2 1 0.0 1.0 0.78238772422 1.0000000000 0 3 1 0.0 1.0 1.2000000000 1.0000000000 12 9 0 0 7 2.0 1.0 31438.349555 0.60912311326E-03 4715.5153354 0.47066196465E-02 1073.1629247 0.24135820657E-01 303.57238768 0.93628959834E-01 98.626251042 0.26646742093 34.943808417 0.47890929917 12.859785199 0.33698490286 0 0 3 2.0 1.0 64.876913004 0.19180889307E-01 19.725520777 0.90913704392E-01 2.8951804339 -0.39563756125 0 0 2 2.0 1.0 1.1960454710 1.6827603373 0.54329451156 0.52141091954 0 1 1 0.0 1.0 0.27 1.0 1.0 0 1 1 0.0 1.0 0.13 1.0 1.0 0 2 5 6.0 1.0 179.87189612 0.53799549018E-02 42.120069376 0.39318014098E-01 13.120503032 0.15740129476 4.6257503609 0.35919094128 1.6695211016 0.45533379310 0 2 1 0.0 1.0 0.58551012105 0.21986432910 0 3 1 0.0 1.0 3.444 1.0 0 3 1 0.0 1.0 0.170 1.0 99 0 ENDBAS DFT PBE0 END SHRINK 0 8 8 8 6 TOLINTEG 8 8 8 8 16 TOLDEE 9 MAXCYCLE 60 EXCHSIZE 30000000 BIPOSIZE 30000000 END Creating temporary directory /chemtemp/CRY_17360 on node compute-0-4.local Preparing temporary directory /chemtemp/CRY_17360 on node compute-0-5.local sending incremental file list INPUT Pcrystal jsub_machines sent 61970556 bytes received 69 bytes 41313750.00 bytes/sec total size is 61962776 speedup is 1.00 PROCESS 13 OF 24 WORKING PROCESS 10 OF 24 WORKING PROCESS 11 OF 24 WORKING PROCESS 1 OF 24 WORKING PROCESS 2 OF 24 WORKING PROCESS 3 OF 24 WORKING PROCESS 4 OF 24 WORKING PROCESS 5 OF 24 WORKING PROCESS 6 OF 24 WORKING PROCESS 7 OF 24 WORKING PROCESS 0 OF 24 WORKING PROCESS 9 OF 24 WORKING PROCESS 8 OF 24 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 19 03 2018 TIME 11:14:39.6 Brucite Mg(OH)2 from Mg(OH2)_34401.cif CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : HEXAGONAL CRYSTAL CLASS (GROTH - 1921) : DITRIGONAL SCALENOHEDRAL SPACE GROUP (CENTROSYMMETRIC) : P -3 M 1 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 3.15801 3.15801 4.69632 90.00000 90.00000 120.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 3 INPUT COORDINATES ATOM AT. N. COORDINATES 1 12 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 8 3.333333333333E-01 -3.333333333333E-01 2.212582704208E-01 3 1 3.333333333333E-01 -3.333333333333E-01 4.252689999198E-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 3.15801 3.15801 4.69632 90.00000 90.00000 120.00000 40.561684 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 12 MG 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 2 1 8 O 3.33333333333E-01 -3.33333333333E-01 2.21258270421E-01 3 2 2 8 O -3.33333333333E-01 3.33333333333E-01 -2.21258270421E-01 4 3 1 1 H 3.33333333333E-01 -3.33333333333E-01 4.25268999920E-01 5 3 2 1 H -3.33333333333E-01 3.33333333333E-01 -4.25268999920E-01 NUMBER OF SYMMETRY OPERATORS : 12 ******************************************************************************* * 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 **** IRSPEC **** IR SPECTRA CALCULATION REQUESTED INFORMATION **** RAMSPEC **** RAMAN SPECTRA CALCULATION REQUESTED INFORMATION **** INPFREQ **** NEW DEFAULT - IMPOSING ECKART CONDITIONS TO THE HESSIAN GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR GEOMETRY FOR WAVE FUNCTION - DIMENSIONALITY OF THE SYSTEM 3 (NON PERIODIC DIRECTION: LATTICE PARAMETER FORMALLY SET TO 500) ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 40.561684 - DENSITY 2.374 g/cm^3 A B C ALPHA BETA GAMMA 3.15801111 3.15801111 4.69632387 90.000000 90.000000 120.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 3 - ATOMS IN THE UNIT CELL: 5 ATOM X/A Y/B Z/C ******************************************************************************* 1 T 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 8 O 3.333333333333E-01 -3.333333333333E-01 2.212582704208E-01 3 F 8 O -3.333333333333E-01 3.333333333333E-01 -2.212582704208E-01 4 T 1 H 3.333333333333E-01 -3.333333333333E-01 4.252689999198E-01 5 F 1 H -3.333333333333E-01 3.333333333333E-01 -4.252689999198E-01 T = ATOM BELONGING TO THE ASYMMETRIC UNIT **** 12 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 3 0.00 -1.00 0.00 1.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 3 2 -1.00 1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 4 4 1.00 -1.00 0.00 -0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 5 5 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 6 6 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 7 7 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 8 9 0.00 1.00 0.00 -1.00 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 9 8 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 10 10 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 11 11 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 12 12 0.00 -1.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) X Y Z 0.273491784669E+01 -0.157900555500E+01 0.000000000000E+00 0.000000000000E+00 0.315801111000E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.469632387000E+01 CARTESIAN COORDINATES - PRIMITIVE CELL ******************************************************************************* * ATOM X(ANGSTROM) Y(ANGSTROM) Z(ANGSTROM) ******************************************************************************* 1 12 MG 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 8 O -1.823278564462E+00 -3.525028324569E-16 1.039100496812E+00 3 8 O -9.116392822312E-01 -1.579005555000E+00 -1.039100496812E+00 4 1 H -1.823278564462E+00 -3.525028324569E-16 1.997200955494E+00 5 1 H -9.116392822312E-01 -1.579005555000E+00 -1.997200955494E+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 MG 0.000 0.000 0.000 1 S 3.144E+04 6.091E-04 0.000E+00 0.000E+00 4.716E+03 4.707E-03 0.000E+00 0.000E+00 1.073E+03 2.414E-02 0.000E+00 0.000E+00 3.036E+02 9.363E-02 0.000E+00 0.000E+00 9.863E+01 2.665E-01 0.000E+00 0.000E+00 3.494E+01 4.789E-01 0.000E+00 0.000E+00 1.286E+01 3.370E-01 0.000E+00 0.000E+00 2 S 6.488E+01 1.918E-02 0.000E+00 0.000E+00 1.973E+01 9.091E-02 0.000E+00 0.000E+00 2.895E+00-3.956E-01 0.000E+00 0.000E+00 3 S 1.196E+00 1.683E+00 0.000E+00 0.000E+00 5.433E-01 5.214E-01 0.000E+00 0.000E+00 4- 7 SP 2.700E-01 1.000E+00 1.000E+00 0.000E+00 8- 11 SP 1.300E-01 1.000E+00 1.000E+00 0.000E+00 12- 14 P 1.799E+02 0.000E+00 5.380E-03 0.000E+00 4.212E+01 0.000E+00 3.932E-02 0.000E+00 1.312E+01 0.000E+00 1.574E-01 0.000E+00 4.626E+00 0.000E+00 3.592E-01 0.000E+00 1.670E+00 0.000E+00 4.553E-01 0.000E+00 15- 17 P 5.855E-01 0.000E+00 2.199E-01 0.000E+00 18- 22 D 3.444E+00 0.000E+00 0.000E+00 1.000E+00 23- 27 D 1.700E-01 0.000E+00 0.000E+00 1.000E+00 2 O -3.445 -0.000 1.964 28 S 2.703E+04 2.173E-04 0.000E+00 0.000E+00 4.052E+03 1.684E-03 0.000E+00 0.000E+00 9.223E+02 8.740E-03 0.000E+00 0.000E+00 2.612E+02 3.524E-02 0.000E+00 0.000E+00 8.535E+01 1.115E-01 0.000E+00 0.000E+00 3.104E+01 2.559E-01 0.000E+00 0.000E+00 29 S 1.227E+01 3.977E-01 0.000E+00 0.000E+00 4.916E+00 2.463E-01 0.000E+00 0.000E+00 30 S 9.009E-01 1.000E+00 0.000E+00 0.000E+00 31- 34 SP 2.500E-01 1.000E+00 1.000E+00 0.000E+00 35- 37 P 7.530E+01 0.000E+00 6.069E-03 0.000E+00 1.774E+01 0.000E+00 4.191E-02 0.000E+00 5.536E+00 0.000E+00 1.615E-01 0.000E+00 2.069E+00 0.000E+00 3.571E-01 0.000E+00 38- 40 P 7.824E-01 0.000E+00 1.000E+00 0.000E+00 41- 45 D 1.200E+00 0.000E+00 0.000E+00 1.000E+00 3 O -1.723 -2.984 -1.964 4 H -3.445 -0.000 3.774 64 S 4.535E+01 6.025E-03 0.000E+00 0.000E+00 6.823E+00 4.502E-02 0.000E+00 0.000E+00 1.594E+00 2.019E-01 0.000E+00 0.000E+00 65 S 4.455E-01 1.000E+00 0.000E+00 0.000E+00 66 S 1.300E-01 1.000E+00 0.000E+00 0.000E+00 67- 69 P 8.000E-01 0.000E+00 1.000E+00 0.000E+00 5 H -1.723 -2.984 -3.774 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 PROCESS 14 OF 24 WORKING PROCESS 15 OF 24 WORKING PROCESS 16 OF 24 WORKING PROCESS 18 OF 24 WORKING PROCESS 20 OF 24 WORKING PROCESS 21 OF 24 WORKING PROCESS 22 OF 24 WORKING PROCESS 23 OF 24 WORKING PROCESS 17 OF 24 WORKING PROCESS 19 OF 24 WORKING PROCESS 12 OF 24 WORKING ******************************************************************************* 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 **** TOLDEE **** SCF TOL ON TOTAL ENERGY SET TO 9 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 WARNING **** READM2 **** PROBABLE LOSS IN FREQCALC ACCURACY; SCF TOL LT 10 ******************************************************************************* N. OF ATOMS PER CELL 5 COULOMB OVERLAP TOL (T1) 10** -8 NUMBER OF SHELLS 31 COULOMB PENETRATION TOL (T2) 10** -8 NUMBER OF AO 75 EXCHANGE OVERLAP TOL (T3) 10** -8 N. OF ELECTRONS PER CELL 30 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -8 CORE ELECTRONS PER CELL 14 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -16 N. OF SYMMETRY OPERATORS 12 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 6; K PTS MONK NET 50; SYMMOPS:K SPACE 12;G SPACE 12 ******************************************************************************* MAX NUMBER OF SCF CYCLES 60 CONVERGENCE ON DELTAP 10**-19 WEIGHT OF F(I) IN F(I+1) 30% CONVERGENCE ON ENERGY 10**- 9 SHRINK. FACT.(MONKH.) 8 8 6 NUMBER OF K POINTS IN THE IBZ 50 SHRINKING FACTOR(GILAT NET) 8 NUMBER OF K POINTS(GILAT NET) 50 ******************************************************************************* *** 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( 2 2 0) 10-C( 3 2 0) 11-C( 0 0 1) 12-C( 1 0 1) 13-C( 2 0 1) 14-C( 3 0 1) 15-C( 4 0 1) 16-C( 5 0 1) 17-C( 6 0 1) 18-C( 7 0 1) 19-C( 1 1 1) 20-C( 2 1 1) 21-C( 3 1 1) 22-C( 4 1 1) 23-C( 5 1 1) 24-C( 2 2 1) 25-C( 3 2 1) 26-C( 0 0 2) 27-C( 1 0 2) 28-C( 2 0 2) 29-C( 3 0 2) 30-C( 4 0 2) 31-C( 5 0 2) 32-C( 6 0 2) 33-C( 7 0 2) 34-C( 1 1 2) 35-C( 2 1 2) 36-C( 3 1 2) 37-C( 4 1 2) 38-C( 5 1 2) 39-C( 2 2 2) 40-C( 3 2 2) 41-R( 0 0 3) 42-C( 1 0 3) 43-C( 2 0 3) 44-C( 3 0 3) 45-R( 4 0 3) 46-C( 1 1 3) 47-C( 2 1 3) 48-C( 3 1 3) 49-C( 2 2 3) 50-C( 3 2 3) DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 5.1682457 -2.9838881 0.0000000 1.2157288 0.0000000 0.0000000 0.0000000 5.9677761 0.0000000 0.6078644 1.0528520 0.0000000 0.0000000 0.0000000 8.8747660 0.0000000 0.0000000 0.7079832 DISK SPACE FOR EIGENVECTORS (FTN 10) 540000 REALS SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 0.13 TCPU 0.04 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 14689, F(G) IRR 6068 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.13 TCPU 0.04 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 MG 6 2.0986 3.9658 2 O 0 0 0 2 O 1 1 0 2 O 1 0 0 3 O 0 1 0 3 O 0 0 0 3 O 1 1 0 1 MG 6 2.7043 5.1104 4 H 0 0 0 4 H 1 1 0 4 H 1 0 0 5 H 0 1 0 5 H 0 0 0 5 H 1 1 0 1 MG 6 3.1580 5.9678 1 MG -1-1 0 1 MG 1 1 0 1 MG -1 0 0 1 MG 1 0 0 1 MG 0-1 0 1 MG 0 1 0 1 MG 6 3.2572 6.1553 4 H 0 0-1 4 H 1 1-1 4 H 1 0-1 5 H 0 1 1 5 H 0 0 1 5 H 1 1 1 1 MG 6 3.7917 7.1653 2 O 0 1 0 2 O 0-1 0 2 O 2 1 0 3 O -1 0 0 3 O 1 2 0 3 O 1 0 0 1 MG 6 4.0865 7.7224 2 O 0 0-1 2 O 1 1-1 2 O 1 0-1 3 O 0 1 1 3 O 0 0 1 3 O 1 1 1 2 O 1 0.9581 1.8105 4 H 0 0 0 2 O 3 2.0986 3.9658 1 MG 0 0 0 1 MG -1-1 0 1 MG -1 0 0 2 O 3 2.4658 4.6596 5 H 0 0 1 5 H -1 0 1 5 H 0 1 1 2 O 3 2.7646 5.2244 3 O 0 0 0 3 O -1 0 0 3 O 0 1 0 2 O 6 3.1580 5.9678 2 O -1-1 0 2 O 1 1 0 2 O -1 0 0 2 O 1 0 0 2 O 0-1 0 2 O 0 1 0 2 O 3 3.1904 6.0291 3 O 0 0 1 3 O -1 0 1 3 O 0 1 1 4 H 1 0.9581 1.8105 2 O 0 0 0 4 H 3 1.9537 3.6920 5 H 0 0 1 5 H -1 0 1 5 H 0 1 1 4 H 3 2.4658 4.6596 3 O 0 0 1 3 O -1 0 1 3 O 0 1 1 4 H 3 2.7043 5.1104 1 MG 0 0 0 1 MG -1-1 0 1 MG -1 0 0 4 H 6 3.1580 5.9678 4 H -1-1 0 4 H 1 1 0 4 H -1 0 0 4 H 1 0 0 4 H 0-1 0 4 H 0 1 0 4 H 3 3.2572 6.1553 1 MG 0 0 1 1 MG -1-1 1 1 MG -1 0 1 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 2 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 0.14 TCPU 0.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 0.15 TCPU 0.05 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 10066 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 1.36 TCPU 1.27 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 1.39 TCPU 1.29 EEEEEEEEEE INT_CALC TERMINATION DATE 19 03 2018 TIME 11:14:40.9 ******************************************************************************* Brucite Mg(OH)2 from Mg(OH2)_34401.cif CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 8;IS2 8;IS3 6; K PTS MONK NET 50; SYMMOPS:K SPACE 12;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 1.39 TCPU 1.29 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 12.0 SYMMETRY SPECIES S P N. ELECTRONS 12.0 NUMBER OF PRIMITIVE GTOS 14 8 NUMBER OF CONTRACTED GTOS 5 4 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 12.0 11 -1.995594680E+02 1.998316985E+02 -1.998637702E+00 2.7E-06 NUCLEAR CHARGE 8.0 SYMMETRY SPECIES S P N. ELECTRONS 8.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 4 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 8.0 13 -7.480154908E+01 7.478929754E+01 -2.000163814E+00 2.2E-06 NUCLEAR CHARGE 1.0 SYMMETRY SPECIES S N. ELECTRONS 1.0 NUMBER OF PRIMITIVE GTOS 5 NUMBER OF CONTRACTED GTOS 3 NUMBER OF CLOSED SHELLS 0 OPEN SHELL OCCUPATION 1 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 1.0 1 -4.996639128E-01 5.028760319E-01 -1.993612503E+00 7.5E-17 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1.39 TCPU 1.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 2.81 TCPU 2.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 5.86 TCPU 5.77 NUMERICALLY INTEGRATED DENSITY 30.0000260903 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 5.96 TCPU 5.87 CYC 0 ETOT(AU) -3.518839519445E+02 DETOT -3.52E+02 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 5.97 TCPU 5.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 5.97 TCPU 5.88 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -3.8960236E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.5273729E-01 AU DIRECT ENERGY BAND GAP: 6.4454 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 5.99 TCPU 5.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 5.99 TCPU 5.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 7.44 TCPU 7.34 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 10.52 TCPU 10.43 NUMERICALLY INTEGRATED DENSITY 30.0000406154 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 10.64 TCPU 10.54 CYC 1 ETOT(AU) -3.516427852833E+02 DETOT 2.41E-01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 10.64 TCPU 10.55 DIIS TEST: 0.62382E+00 AT SCF CYCLE 1 - MIX 30 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 10.65 TCPU 10.55 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.1200810E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -2.2480955E-02 AU DIRECT ENERGY BAND GAP: 5.1573 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 10.66 TCPU 10.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 10.66 TCPU 10.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 12.11 TCPU 12.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 15.19 TCPU 15.06 NUMERICALLY INTEGRATED DENSITY 30.0000353651 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 15.31 TCPU 15.17 CYC 2 ETOT(AU) -3.516942844621E+02 DETOT -5.15E-02 tst 7.98E-03 PX 1.45E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 15.31 TCPU 15.17 DIIS TEST: 0.35719E+00 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 15.32 TCPU 15.18 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7020661E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.8471823E-02 AU DIRECT ENERGY BAND GAP: 6.8501 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 15.33 TCPU 15.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 15.34 TCPU 15.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 16.78 TCPU 16.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 19.87 TCPU 19.73 NUMERICALLY INTEGRATED DENSITY 30.0000381006 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 19.98 TCPU 19.84 CYC 3 ETOT(AU) -3.517413280668E+02 DETOT -4.70E-02 tst 1.35E-03 PX 5.89E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 19.98 TCPU 19.84 DIIS TEST: 0.11470E-02 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 19.99 TCPU 19.85 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7370841E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.7680813E-02 AU DIRECT ENERGY BAND GAP: 6.9669 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 20.00 TCPU 19.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 20.01 TCPU 19.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 21.46 TCPU 21.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 24.54 TCPU 24.40 NUMERICALLY INTEGRATED DENSITY 30.0000382827 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 24.65 TCPU 24.51 CYC 4 ETOT(AU) -3.517414864600E+02 DETOT -1.58E-04 tst 1.17E-05 PX 9.63E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 24.65 TCPU 24.52 DIIS TEST: 0.57822E-04 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 24.66 TCPU 24.52 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7316383E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6828052E-02 AU DIRECT ENERGY BAND GAP: 6.9753 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 24.68 TCPU 24.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 24.68 TCPU 24.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 26.13 TCPU 25.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 29.21 TCPU 29.07 NUMERICALLY INTEGRATED DENSITY 30.0000382920 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 29.32 TCPU 29.18 CYC 5 ETOT(AU) -3.517415005127E+02 DETOT -1.41E-05 tst 4.42E-07 PX 9.12E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 29.33 TCPU 29.18 DIIS TEST: 0.96051E-07 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 29.33 TCPU 29.19 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7314454E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6742582E-02 AU DIRECT ENERGY BAND GAP: 6.9771 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 29.35 TCPU 29.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 29.35 TCPU 29.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 30.80 TCPU 30.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 33.88 TCPU 33.74 NUMERICALLY INTEGRATED DENSITY 30.0000382965 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 33.99 TCPU 33.85 CYC 6 ETOT(AU) -3.517415006633E+02 DETOT -1.51E-07 tst 4.03E-09 PX 2.16E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 34.00 TCPU 33.85 DIIS TEST: 0.10647E-07 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 34.00 TCPU 33.86 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7312765E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6718777E-02 AU DIRECT ENERGY BAND GAP: 6.9772 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 34.02 TCPU 33.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34.02 TCPU 33.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 35.47 TCPU 35.33 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 38.55 TCPU 38.41 NUMERICALLY INTEGRATED DENSITY 30.0000382970 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 38.66 TCPU 38.52 CYC 7 ETOT(AU) -3.517415006825E+02 DETOT -1.92E-08 tst 7.26E-11 PX 2.13E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 38.67 TCPU 38.52 DIIS TEST: 0.50398E-09 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 38.67 TCPU 38.53 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7312282E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6712412E-02 AU DIRECT ENERGY BAND GAP: 6.9773 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 38.69 TCPU 38.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38.69 TCPU 38.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 40.17 TCPU 40.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 43.22 TCPU 43.03 NUMERICALLY INTEGRATED DENSITY 30.0000382971 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 43.33 TCPU 43.14 CYC 8 ETOT(AU) -3.517415006816E+02 DETOT 8.73E-10 tst 4.95E-12 PX 8.01E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 43.34 TCPU 43.15 DIIS TEST: 0.97687E-11 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 43.35 TCPU 43.16 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7312201E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6711381E-02 AU DIRECT ENERGY BAND GAP: 6.9773 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 43.36 TCPU 43.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 43.36 TCPU 43.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 44.81 TCPU 44.62 ::: PSEUDO TOTAL ENERGY -3.2568676689336E+02 ::: VIRIAL COEFFICIENT 1.0366816097922E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 47.89 TCPU 47.70 NUMERICALLY INTEGRATED DENSITY 30.0000382971 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 48.00 TCPU 47.81 CYC 9 ETOT(AU) -3.517415006820E+02 DETOT -3.47E-10 tst 4.58E-14 PX 8.01E-06 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -3.5174150068199E+02 CYCLES 9 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 9) -3.5174150068199E+02 DE-3.5E-10 tester 4.6E-14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 48.00 TCPU 47.81 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7312194E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6711305E-02 AU DIRECT ENERGY BAND GAP: 6.9773 eV EIGENVECTORS IN FORTRAN UNIT 10 EEEEEEEEEE SCF TERMINATION DATE 19 03 2018 TIME 11:15:27.7 ********************************************************************* * ***************************************************************** * * * 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 12 TO 1 NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 48.87 TCPU 48.68 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 48.93 TCPU 48.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 48.93 TCPU 48.73 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 48.93 TCPU 48.73 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 52.57 TCPU 52.38 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 52.59 TCPU 52.40 CYCLE 0 ALPHA 25.471494 EPSILON 2.169369 DELTA 2.5471E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 83.24 TCPU 83.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 83.90 TCPU 83.66 DIIS TEST: 0.39012E+00 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 28.246087 EPSILON 2.296748 DELTA 2.7746E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 114.02 TCPU 113.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 114.69 TCPU 114.41 DIIS TEST: 0.28619E-01 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 28.983824 EPSILON 2.330617 DELTA 7.3774E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 144.82 TCPU 144.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 145.48 TCPU 145.12 DIIS TEST: 0.12264E-02 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 29.100312 EPSILON 2.335965 DELTA 1.1649E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 175.60 TCPU 175.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 176.26 TCPU 175.86 DIIS TEST: 0.17413E-05 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 29.101844 EPSILON 2.336035 DELTA 1.5323E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 206.39 TCPU 205.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 207.05 TCPU 206.61 DIIS TEST: 0.46473E-07 AT CPHF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 5 ALPHA 29.101512 EPSILON 2.336020 DELTA -3.3250E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 207.53 TCPU 207.08 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Y ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 12 TO 1 NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 208.10 TCPU 207.65 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 208.14 TCPU 207.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 208.14 TCPU 207.70 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 208.14 TCPU 207.70 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 211.78 TCPU 211.33 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 211.81 TCPU 211.35 CYCLE 0 ALPHA 25.471507 EPSILON 2.169370 DELTA 2.5472E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 242.37 TCPU 241.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 243.03 TCPU 242.53 DIIS TEST: 0.39013E+00 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 28.246103 EPSILON 2.296749 DELTA 2.7746E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 273.09 TCPU 272.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 273.75 TCPU 273.21 DIIS TEST: 0.28619E-01 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 28.983840 EPSILON 2.330617 DELTA 7.3774E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 303.83 TCPU 303.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 304.48 TCPU 303.87 DIIS TEST: 0.12264E-02 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 29.100328 EPSILON 2.335965 DELTA 1.1649E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 334.54 TCPU 333.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 335.20 TCPU 334.54 DIIS TEST: 0.17413E-05 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 29.101860 EPSILON 2.336036 DELTA 1.5323E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 365.26 TCPU 364.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 365.91 TCPU 365.21 DIIS TEST: 0.46474E-07 AT CPHF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 5 ALPHA 29.101528 EPSILON 2.336020 DELTA -3.3251E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 366.39 TCPU 365.69 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTION Z ******************************************************************************* THE NUMBER OF SYMMETRY OPERATORS HAS BEEN REDUCED FROM 12 TO 1 NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 366.97 TCPU 366.26 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 366.99 TCPU 366.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 366.99 TCPU 366.29 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 367.00 TCPU 366.29 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 370.64 TCPU 369.94 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 370.67 TCPU 369.96 CYCLE 0 ALPHA 27.373642 EPSILON 2.256695 DELTA 2.7374E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 401.23 TCPU 400.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 401.88 TCPU 401.13 DIIS TEST: 0.85260E+00 AT CPHF CYCLE 1 - MIX 60 % CYCLE 1 ALPHA 27.955614 EPSILON 2.283413 DELTA 5.8197E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 431.94 TCPU 431.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 432.60 TCPU 431.78 DIIS TEST: 0.11079E+01 AT CPHF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 2 ALPHA 29.029618 EPSILON 2.332719 DELTA 1.0740E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 462.65 TCPU 461.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 463.31 TCPU 462.44 DIIS TEST: 0.51600E-01 AT CPHF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 3 ALPHA 29.269329 EPSILON 2.343724 DELTA 2.3971E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 493.36 TCPU 492.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 494.01 TCPU 493.11 DIIS TEST: 0.32799E-03 AT CPHF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 4 ALPHA 29.333165 EPSILON 2.346655 DELTA 6.3836E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 524.07 TCPU 523.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 524.72 TCPU 523.77 DIIS TEST: 0.50064E-06 AT CPHF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 5 ALPHA 29.334547 EPSILON 2.346718 DELTA 1.3813E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 554.78 TCPU 553.78 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 555.43 TCPU 554.43 DIIS TEST: 0.55009E-08 AT CPHF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 6 ALPHA 29.334479 EPSILON 2.346715 DELTA -6.7989E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_SC TELAPSE 555.52 TCPU 554.52 ******************************************************************************* 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 29.1015 0.0000 2.3360 0.0000 1.3360 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 29.1015 0.0000 2.3360 0.0000 1.3360 0.000 YZ -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.000 ZZ 29.3345 0.0000 2.3467 0.0000 1.3467 DIELECTRIC TENSOR TENSOR IN PRINCIPAL AXES SYSTEM AA 2.336020E+00 BB 2.336020E+00 CC 2.346715E+00 REFRACTIVE INDICES AA 1.528404E+00 BB 1.528405E+00 CC 1.531899E+00 OPTICALLY ANISOTROPIC - UNIAXIAL CRYSTAL BIREFRINGENCE = 0.0035 (POSITIVE) - PROLATE OPTICAL ELLIPSOID EPSILON=N**2=1+CHI(1)=1+ALPHA*4*PI/V, 4*PI/V= 0.04591 BOHR**(-3) ALPHA IN BOHR**3; EPSILON AND CHI(1) ARE DIMENSIONLESS. ******************************************************************************* SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 559.74 TCPU 558.75 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 -1.7647E-23 ( 2.4513E-06) -4.0507E-25 -3.9386E-25 -9.3963E-27 XXY 2.6470E-23 ( 1.0424E-06) 6.0760E-25 5.9080E-25 1.4094E-26 XXZ 4.4116E-24 ( -1.9548E-06) 1.0127E-25 9.8466E-26 2.3491E-27 XYY 5.2940E-23 ( -8.5122E-07) 1.2152E-24 1.1816E-24 2.8189E-26 XYZ 0.0000E+00 ( -5.6218E-07) 0.0000E+00 0.0000E+00 0.0000E+00 XZZ -1.1029E-24 ( 8.3333E-08) -2.5317E-26 -2.4617E-26 -5.8727E-28 YYY -9.7056E-23 ( -1.7388E-06) -2.2279E-24 -2.1663E-24 -5.1680E-26 YYZ -1.7647E-23 ( -5.7908E-08) -4.0507E-25 -3.9386E-25 -9.3963E-27 YZZ 0.0000E+00 ( -1.0102E-07) 0.0000E+00 0.0000E+00 0.0000E+00 ZZZ -8.8233E-24 ( -2.5481E-07) -2.0253E-25 -1.9693E-25 -4.6982E-27 ******************************************************************************* 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. ******************************************************************************* INFORMATION **** CP2_DRIVER **** CONVERGENCE ON PSEUDO DE: 10** -3 INFORMATION **** CP2_DRIVER **** MAX NUMBER OF CPHF/CPKS CYCLES 200 INFORMATION **** CP2_DRIVER **** CPHF/CPKS DAMPING PERCENTAGE: 60 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XX ******************************************************************************* NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 559.76 TCPU 558.76 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 559.76 TCPU 558.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 559.76 TCPU 558.76 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 559.77 TCPU 558.77 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 563.38 TCPU 562.35 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 563.41 TCPU 562.38 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 593.95 TCPU 592.88 NUMERICALLY INTEGRATED DENSITY 30.0000380755 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 594.62 TCPU 593.55 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -3.850675E+02 DELTA -3.8507E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 624.67 TCPU 623.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 625.34 TCPU 624.22 CYCLE 1 PSEUDO-ENERGY DERIVATIVE 1.219310E+03 DELTA 1.6044E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 655.38 TCPU 654.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 656.05 TCPU 654.89 DIIS TEST: 0.38032E+04 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -5.667959E+02 DELTA -1.7861E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 686.05 TCPU 684.83 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 686.72 TCPU 685.50 DIIS TEST: 0.49198E+04 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE 4.726870E+03 DELTA 5.2937E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 716.73 TCPU 715.44 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 717.40 TCPU 716.11 DIIS TEST: 0.11875E+03 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -6.221329E+02 DELTA -5.3490E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 747.41 TCPU 746.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 748.08 TCPU 746.73 DIIS TEST: 0.10073E+00 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -1.032762E+03 DELTA -4.1063E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 778.08 TCPU 776.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 778.75 TCPU 777.34 DIIS TEST: 0.10504E-02 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -1.032305E+03 DELTA 4.5733E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 808.76 TCPU 807.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 809.43 TCPU 807.97 DIIS TEST: 0.12292E-03 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -1.032362E+03 DELTA -5.7063E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 839.44 TCPU 837.92 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 840.11 TCPU 838.59 DIIS TEST: 0.33458E-06 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -1.032386E+03 DELTA -2.4034E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 870.12 TCPU 868.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 870.79 TCPU 869.21 DIIS TEST: 0.12503E-07 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -1.032366E+03 DELTA 1.9968E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 900.79 TCPU 899.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 901.46 TCPU 899.79 DIIS TEST: 0.37585E-09 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -1.032362E+03 DELTA 3.9857E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 931.47 TCPU 929.74 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 932.14 TCPU 930.42 DIIS TEST: 0.54989E-11 AT CPHF2 CYCLE 11 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 11 PSEUDO-ENERGY DERIVATIVE -1.032362E+03 DELTA -5.0891E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 932.24 TCPU 930.52 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XY ******************************************************************************* NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 932.75 TCPU 931.03 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 932.78 TCPU 931.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 932.78 TCPU 931.06 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 932.78 TCPU 931.06 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 936.42 TCPU 934.70 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 936.45 TCPU 934.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 966.95 TCPU 965.17 NUMERICALLY INTEGRATED DENSITY 30.0000380755 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 967.62 TCPU 965.84 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -1.488158E+01 DELTA -1.4882E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 997.63 TCPU 995.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 998.30 TCPU 996.46 CYCLE 1 PSEUDO-ENERGY DERIVATIVE -3.485499E+02 DELTA -3.3367E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1028.32 TCPU 1026.42 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1029.01 TCPU 1027.08 DIIS TEST: 0.23743E+02 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -4.449413E+02 DELTA -9.6391E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1059.03 TCPU 1057.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1059.71 TCPU 1057.72 DIIS TEST: 0.15904E-01 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE -4.608609E+02 DELTA -1.5920E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1089.72 TCPU 1087.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1090.39 TCPU 1088.35 DIIS TEST: 0.88830E-03 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -4.636744E+02 DELTA -2.8135E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1120.41 TCPU 1118.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1121.08 TCPU 1118.99 DIIS TEST: 0.27746E-05 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -4.643081E+02 DELTA -6.3371E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1151.10 TCPU 1148.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1151.77 TCPU 1149.61 DIIS TEST: 0.23616E-06 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -4.642739E+02 DELTA 3.4232E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1181.79 TCPU 1179.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1182.46 TCPU 1180.25 DIIS TEST: 0.26405E-08 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -4.642647E+02 DELTA 9.1379E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1212.48 TCPU 1210.19 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1213.15 TCPU 1210.85 DIIS TEST: 0.17289E-09 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -4.642658E+02 DELTA -1.0659E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1243.17 TCPU 1240.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1243.83 TCPU 1241.49 DIIS TEST: 0.21983E-10 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -4.642660E+02 DELTA -1.9307E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 1243.94 TCPU 1241.59 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XZ ******************************************************************************* NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 1244.45 TCPU 1242.10 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1244.48 TCPU 1242.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1244.48 TCPU 1242.13 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1244.48 TCPU 1242.13 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 1248.12 TCPU 1245.76 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 1248.15 TCPU 1245.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1278.65 TCPU 1276.22 NUMERICALLY INTEGRATED DENSITY 30.0000380755 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1279.32 TCPU 1276.88 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -5.780147E+00 DELTA -5.7801E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1309.33 TCPU 1306.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1310.00 TCPU 1307.53 CYCLE 1 PSEUDO-ENERGY DERIVATIVE -2.205551E+02 DELTA -2.1477E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1340.02 TCPU 1337.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1340.70 TCPU 1338.12 DIIS TEST: 0.97401E+01 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -2.809834E+02 DELTA -6.0428E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1370.72 TCPU 1368.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1371.39 TCPU 1368.78 DIIS TEST: 0.72589E-02 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE -2.898485E+02 DELTA -8.8651E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1401.41 TCPU 1398.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1402.08 TCPU 1399.39 DIIS TEST: 0.78303E-03 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -2.913730E+02 DELTA -1.5245E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1432.09 TCPU 1429.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1432.76 TCPU 1430.03 DIIS TEST: 0.22789E-04 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -2.915478E+02 DELTA -1.7489E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1462.78 TCPU 1459.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1463.44 TCPU 1460.66 DIIS TEST: 0.30414E-06 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -2.916595E+02 DELTA -1.1161E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1493.46 TCPU 1490.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1494.13 TCPU 1491.29 DIIS TEST: 0.11828E-08 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -2.916555E+02 DELTA 3.9758E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1524.15 TCPU 1521.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1524.82 TCPU 1521.89 DIIS TEST: 0.65861E-10 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -2.916556E+02 DELTA -1.3623E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 1524.93 TCPU 1522.00 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS YY ******************************************************************************* NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 1525.44 TCPU 1522.51 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1525.46 TCPU 1522.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1525.46 TCPU 1522.54 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1525.47 TCPU 1522.54 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 1529.09 TCPU 1526.14 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 1529.11 TCPU 1526.16 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1559.61 TCPU 1556.62 NUMERICALLY INTEGRATED DENSITY 30.0000380755 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1560.28 TCPU 1557.29 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -3.850685E+02 DELTA -3.8507E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1590.29 TCPU 1587.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1590.96 TCPU 1587.93 CYCLE 1 PSEUDO-ENERGY DERIVATIVE 1.219311E+03 DELTA 1.6044E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1620.96 TCPU 1617.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1621.63 TCPU 1618.56 DIIS TEST: 0.38032E+04 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -5.667964E+02 DELTA -1.7861E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1651.64 TCPU 1648.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1652.33 TCPU 1649.21 DIIS TEST: 0.49199E+04 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE 4.726876E+03 DELTA 5.2937E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1682.34 TCPU 1679.18 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1683.01 TCPU 1679.85 DIIS TEST: 0.11875E+03 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -6.221338E+02 DELTA -5.3490E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1713.02 TCPU 1709.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1713.69 TCPU 1710.49 DIIS TEST: 0.10073E+00 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -1.032763E+03 DELTA -4.1063E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1743.71 TCPU 1740.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1744.38 TCPU 1741.13 DIIS TEST: 0.10504E-02 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -1.032306E+03 DELTA 4.5733E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1774.38 TCPU 1771.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1775.06 TCPU 1771.77 DIIS TEST: 0.12292E-03 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -1.032363E+03 DELTA -5.7062E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1805.07 TCPU 1801.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1805.74 TCPU 1802.43 DIIS TEST: 0.33458E-06 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -1.032387E+03 DELTA -2.4034E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1835.74 TCPU 1832.37 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1836.41 TCPU 1833.04 DIIS TEST: 0.12503E-07 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -1.032367E+03 DELTA 1.9968E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1866.42 TCPU 1863.01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1867.09 TCPU 1863.68 DIIS TEST: 0.37580E-09 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -1.032363E+03 DELTA 3.9857E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1897.10 TCPU 1893.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1897.77 TCPU 1894.32 DIIS TEST: 0.52946E-11 AT CPHF2 CYCLE 11 - DIIS ACTIVE - HISTORY: 9 CYCLES CYCLE 11 PSEUDO-ENERGY DERIVATIVE -1.032364E+03 DELTA -5.0894E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 1897.87 TCPU 1894.42 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS YZ ******************************************************************************* NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 1898.38 TCPU 1894.93 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 1898.41 TCPU 1894.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 1898.41 TCPU 1894.96 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 1898.41 TCPU 1894.96 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 1902.04 TCPU 1898.58 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 1902.06 TCPU 1898.61 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1932.56 TCPU 1929.06 NUMERICALLY INTEGRATED DENSITY 30.0000380755 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1933.23 TCPU 1929.73 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -5.780146E+00 DELTA -5.7801E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1963.24 TCPU 1959.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1963.91 TCPU 1960.37 CYCLE 1 PSEUDO-ENERGY DERIVATIVE -2.205558E+02 DELTA -2.1478E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 1993.92 TCPU 1990.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 1994.59 TCPU 1990.98 DIIS TEST: 0.97403E+01 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -2.809845E+02 DELTA -6.0429E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2024.61 TCPU 2020.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2025.28 TCPU 2021.62 DIIS TEST: 0.72589E-02 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE -2.898496E+02 DELTA -8.8651E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2055.29 TCPU 2051.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2055.96 TCPU 2052.27 DIIS TEST: 0.78303E-03 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -2.913741E+02 DELTA -1.5245E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2085.98 TCPU 2082.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2086.65 TCPU 2082.93 DIIS TEST: 0.22789E-04 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -2.915490E+02 DELTA -1.7489E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2116.66 TCPU 2112.89 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2117.33 TCPU 2113.56 DIIS TEST: 0.30414E-06 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -2.916606E+02 DELTA -1.1161E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2147.34 TCPU 2143.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2148.01 TCPU 2144.17 DIIS TEST: 0.11769E-08 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -2.916566E+02 DELTA 3.9759E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2178.02 TCPU 2174.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2178.69 TCPU 2174.81 DIIS TEST: 0.51975E-10 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -2.916567E+02 DELTA -1.3627E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 2178.80 TCPU 2174.92 ******************************************************************************* ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS ZZ ******************************************************************************* NEW GRID IN RECIPROCAL SPACE ******************************************************************************* POINTS IN THE IBZ 196 SHRINKING FACTORS 8 8 6 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF SHRINK FAC. ) 1-R( 0 0 0) 2-C( 1 0 0) 3-C( 7 1 0) 4-C( 0 7 0) 5-C( 2 0 0) 6-C( 6 2 0) 7-C( 0 6 0) 8-C( 3 0 0) 9-C( 5 3 0) 10-C( 0 5 0) 11-R( 4 0 0) 12-R( 4 4 0) 13-R( 0 4 0) 14-C( 1 1 0) 15-C( 6 1 0) 16-C( 1 6 0) 17-C( 2 1 0) 18-C( 5 2 0) 19-C( 1 5 0) 20-C( 2 5 0) 21-C( 5 1 0) 22-C( 1 2 0) 23-C( 3 1 0) 24-C( 4 3 0) 25-C( 1 4 0) 26-C( 3 4 0) 27-C( 4 1 0) 28-C( 1 3 0) 29-C( 2 2 0) 30-C( 4 2 0) 31-C( 2 4 0) 32-C( 3 2 0) 33-C( 3 3 0) 34-C( 2 3 0) 35-C( 0 0 1) 36-C( 1 0 1) 37-C( 7 1 1) 38-C( 0 7 1) 39-C( 2 0 1) 40-C( 6 2 1) 41-C( 0 6 1) 42-C( 3 0 1) 43-C( 5 3 1) 44-C( 0 5 1) 45-C( 4 0 1) 46-C( 4 4 1) 47-C( 0 4 1) 48-C( 5 0 1) 49-C( 3 5 1) 50-C( 0 3 1) 51-C( 6 0 1) 52-C( 2 6 1) 53-C( 0 2 1) 54-C( 7 0 1) 55-C( 1 7 1) 56-C( 0 1 1) 57-C( 1 1 1) 58-C( 6 1 1) 59-C( 1 6 1) 60-C( 1 6 5) 61-C( 6 1 5) 62-C( 1 1 5) 63-C( 2 1 1) 64-C( 5 2 1) 65-C( 1 5 1) 66-C( 2 5 5) 67-C( 5 1 5) 68-C( 1 2 5) 69-C( 3 1 1) 70-C( 4 3 1) 71-C( 1 4 1) 72-C( 3 4 5) 73-C( 4 1 5) 74-C( 1 3 5) 75-C( 4 1 1) 76-C( 3 4 1) 77-C( 1 3 1) 78-C( 4 3 5) 79-C( 3 1 5) 80-C( 1 4 5) 81-C( 5 1 1) 82-C( 2 5 1) 83-C( 1 2 1) 84-C( 5 2 5) 85-C( 2 1 5) 86-C( 1 5 5) 87-C( 2 2 1) 88-C( 4 2 1) 89-C( 2 4 1) 90-C( 2 4 5) 91-C( 4 2 5) 92-C( 2 2 5) 93-C( 3 2 1) 94-C( 3 3 1) 95-C( 2 3 1) 96-C( 3 3 5) 97-C( 3 2 5) 98-C( 2 3 5) 99-C( 0 0 2) 100-C( 1 0 2) 101-C( 7 1 2) 102-C( 0 7 2) 103-C( 2 0 2) 104-C( 6 2 2) 105-C( 0 6 2) 106-C( 3 0 2) 107-C( 5 3 2) 108-C( 0 5 2) 109-C( 4 0 2) 110-C( 4 4 2) 111-C( 0 4 2) 112-C( 5 0 2) 113-C( 3 5 2) 114-C( 0 3 2) 115-C( 6 0 2) 116-C( 2 6 2) 117-C( 0 2 2) 118-C( 7 0 2) 119-C( 1 7 2) 120-C( 0 1 2) 121-C( 1 1 2) 122-C( 6 1 2) 123-C( 1 6 2) 124-C( 1 6 4) 125-C( 6 1 4) 126-C( 1 1 4) 127-C( 2 1 2) 128-C( 5 2 2) 129-C( 1 5 2) 130-C( 2 5 4) 131-C( 5 1 4) 132-C( 1 2 4) 133-C( 3 1 2) 134-C( 4 3 2) 135-C( 1 4 2) 136-C( 3 4 4) 137-C( 4 1 4) 138-C( 1 3 4) 139-C( 4 1 2) 140-C( 3 4 2) 141-C( 1 3 2) 142-C( 4 3 4) 143-C( 3 1 4) 144-C( 1 4 4) 145-C( 5 1 2) 146-C( 2 5 2) 147-C( 1 2 2) 148-C( 5 2 4) 149-C( 2 1 4) 150-C( 1 5 4) 151-C( 2 2 2) 152-C( 4 2 2) 153-C( 2 4 2) 154-C( 2 4 4) 155-C( 4 2 4) 156-C( 2 2 4) 157-C( 3 2 2) 158-C( 3 3 2) 159-C( 2 3 2) 160-C( 3 3 4) 161-C( 3 2 4) 162-C( 2 3 4) 163-R( 0 0 3) 164-C( 1 0 3) 165-C( 7 1 3) 166-C( 0 7 3) 167-C( 2 0 3) 168-C( 6 2 3) 169-C( 0 6 3) 170-C( 3 0 3) 171-C( 5 3 3) 172-C( 0 5 3) 173-R( 4 0 3) 174-R( 4 4 3) 175-R( 0 4 3) 176-C( 1 1 3) 177-C( 6 1 3) 178-C( 1 6 3) 179-C( 2 1 3) 180-C( 5 2 3) 181-C( 1 5 3) 182-C( 2 5 3) 183-C( 5 1 3) 184-C( 1 2 3) 185-C( 3 1 3) 186-C( 4 3 3) 187-C( 1 4 3) 188-C( 3 4 3) 189-C( 4 1 3) 190-C( 1 3 3) 191-C( 2 2 3) 192-C( 4 2 3) 193-C( 2 4 3) 194-C( 3 2 3) 195-C( 3 3 3) 196-C( 2 3 3) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 2179.31 TCPU 2175.43 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 112208, F(G) IRR 38373 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 2179.34 TCPU 2175.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 2179.34 TCPU 2175.45 ***** NEW REFERENCE GEOMETRY ***** TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 2179.34 TCPU 2175.45 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 2182.98 TCPU 2179.09 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 2183.00 TCPU 2179.12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2213.51 TCPU 2209.58 NUMERICALLY INTEGRATED DENSITY 30.0000380755 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2214.19 TCPU 2210.26 CYCLE 0 PSEUDO-ENERGY DERIVATIVE -1.303695E+02 DELTA -1.3037E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2244.20 TCPU 2240.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2244.88 TCPU 2240.90 CYCLE 1 PSEUDO-ENERGY DERIVATIVE 9.984822E+02 DELTA 1.1289E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2274.89 TCPU 2270.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2275.56 TCPU 2271.54 DIIS TEST: 0.24031E+04 AT CPHF2 CYCLE 2 - DIIS ACTIVE - HISTORY: 1 CYCLES CYCLE 2 PSEUDO-ENERGY DERIVATIVE -1.104669E+02 DELTA -1.1089E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2305.57 TCPU 2301.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2306.24 TCPU 2302.15 DIIS TEST: 0.31966E+04 AT CPHF2 CYCLE 3 - DIIS ACTIVE - HISTORY: 2 CYCLES CYCLE 3 PSEUDO-ENERGY DERIVATIVE 3.379147E+03 DELTA 3.4896E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2336.26 TCPU 2332.13 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2336.93 TCPU 2332.80 DIIS TEST: 0.11004E+03 AT CPHF2 CYCLE 4 - DIIS ACTIVE - HISTORY: 3 CYCLES CYCLE 4 PSEUDO-ENERGY DERIVATIVE -5.132575E+01 DELTA -3.4305E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2366.95 TCPU 2362.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2367.62 TCPU 2363.44 DIIS TEST: 0.77615E-01 AT CPHF2 CYCLE 5 - DIIS ACTIVE - HISTORY: 4 CYCLES CYCLE 5 PSEUDO-ENERGY DERIVATIVE -3.819894E+02 DELTA -3.3066E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2397.63 TCPU 2393.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2398.30 TCPU 2394.08 DIIS TEST: 0.25120E-03 AT CPHF2 CYCLE 6 - DIIS ACTIVE - HISTORY: 5 CYCLES CYCLE 6 PSEUDO-ENERGY DERIVATIVE -3.832676E+02 DELTA -1.2782E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2428.31 TCPU 2424.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2428.98 TCPU 2424.72 DIIS TEST: 0.46761E-04 AT CPHF2 CYCLE 7 - DIIS ACTIVE - HISTORY: 6 CYCLES CYCLE 7 PSEUDO-ENERGY DERIVATIVE -3.832211E+02 DELTA 4.6593E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2459.00 TCPU 2454.66 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2459.66 TCPU 2455.32 DIIS TEST: 0.12899E-06 AT CPHF2 CYCLE 8 - DIIS ACTIVE - HISTORY: 7 CYCLES CYCLE 8 PSEUDO-ENERGY DERIVATIVE -3.832333E+02 DELTA -1.2250E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2489.68 TCPU 2485.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2490.35 TCPU 2485.98 DIIS TEST: 0.25067E-08 AT CPHF2 CYCLE 9 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 9 PSEUDO-ENERGY DERIVATIVE -3.832289E+02 DELTA 4.3740E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 2520.36 TCPU 2515.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP_MONMON TELAPSE 2521.03 TCPU 2516.62 DIIS TEST: 0.42007E-10 AT CPHF2 CYCLE 10 - DIIS ACTIVE - HISTORY: 8 CYCLES CYCLE 10 PSEUDO-ENERGY DERIVATIVE -3.832285E+02 DELTA 4.1767E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CP2_SC TELAPSE 2521.14 TCPU 2516.73 SIZE OF GRID= 98748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 2525.60 TCPU 2521.18 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) ******************************************************************************* SECOND HYPERPOLARIZABILITY (GAMMA) AND THIRD ELECTRIC SUSCEPTIBILITY (CHI(3)) TENSORS COMPONENT GAMMA CHI(3) g(MKS) g(cgs) ******************************************************************************* XXXX 1.3879E+04 ( 1.3879E+04) 1.0620E+02 1.0040E+00 7.1810E-01 XXXY -5.0922E-14 ( 1.1395E-03) -3.8963E-16 -3.6838E-18 -2.6347E-18 XXXZ 1.0017E+01 ( 1.0017E+01) 7.6642E-02 7.2462E-04 5.1825E-04 XXYY 4.6264E+03 ( 4.6264E+03) 3.5399E+01 3.3468E-01 2.3937E-01 XXYZ 0.0000E+00 ( 8.4837E-06) 0.0000E+00 0.0000E+00 0.0000E+00 XXZZ 3.9378E+03 ( 3.9378E+03) 3.0130E+01 2.8486E-01 2.0374E-01 XYYY -1.4300E-13 ( 5.7346E-04) -1.0941E-15 -1.0345E-17 -7.3985E-18 XYYZ -1.0017E+01 ( -1.0017E+01) -7.6642E-02 -7.2462E-04 -5.1825E-04 XYZZ 8.2897E-15 ( 6.1878E-05) 6.3428E-17 5.9969E-19 4.2890E-19 XZZZ -4.5175E-21 ( 1.6195E-04) -3.4566E-23 -3.2680E-25 -2.3373E-25 YYYY 1.3879E+04 ( 1.3879E+04) 1.0620E+02 1.0040E+00 7.1810E-01 YYYZ 1.1294E-21 ( 9.2499E-05) 8.6414E-24 8.1701E-26 5.8433E-26 YYZZ 3.9378E+03 ( 3.9378E+03) 3.0130E+01 2.8486E-01 2.0374E-01 YZZZ -2.2588E-21 ( -5.6031E-05) -1.7283E-23 -1.6340E-25 -1.1687E-25 ZZZZ 7.3338E+03 ( 7.3338E+03) 5.6114E+01 5.3054E-01 3.7944E-01 ******************************************************************************* SECOND HYPERPOLARIZABILITY (GAMMA) IS RELATED TO THIRD ELECTRIC SUSCEPTIBILITY (CHI(3)) AS FOLLOWS: CHI(3)=GAMMA*2PI/(3V) IN THE PRESENT CASE 2PI/3V = 0.0077 GAMMA AND CHI(3) ARE EXPRESSED IN M^(-1)*L^4*T^2 AND IN F^(-2), RESPECTIVELY (L=LENGTH, M=MASS, T=TIME, F=FIELD). ATOMIC UNITS ARE USED. ELECTRIC SUSCEPTIBILITY IN THE THIRD HARMONIC GENERATION ( THG ) CONVENTION IS CHI(3)(THG)=(1/4)*CHI(3). g(MKS)=CHI(3)(THG)*5.14220632^(-2) (10^(-22) m^2/V^2) g(CGS)=CHI(3)(THG)*1.7152535^(-2) (10^(-14) esu) (5.14220632*10^(11))^(-2) AND (4PI*1.7152535*10^7)^(-2) ARE THE CON- VERSION FACTORS FOR OBTAINING CHI(3)(THG) IN m^2/V^2 (MKS) AND esu (CGS), RESPECTIVELY: A FIELD WITH 1 A.U. MODULUS F=Q/(4PI*E0*R^2) CORRESPONDS TO 0.514220632*10^(11) V/m (OR 1.7152535*10^7 esu), THEREFORE, CHI(3)(THG) IN MKS (OR CGS) CAN BE OBTAINED DIVIDING THE A.U. VALUE BY THE SQUARE OF THIS NUMBER. BECAUSE OF A SLIGHT DIFFERENCE IN DEFINITION CHI(3)=P/(E0*F^3) (MKS) CHI(3)=P/F^3 (CGS) WHERE P IS THE POLARIZATION VECTOR AND F THE APPLIED ELECTRIC FIELD, CONSISTENCY IS PRESERVED BY MULTIPLYING THE CGS VALUE FOR THE CONSTANT PERMITTIVITY OF THE VACUUM, E0=1/(4PI). FOR REFERENCES ABOUT UNITS AND CONVERSION FACTORS CONSULT THE WEB SITE www.physics.nist.gov/constants. GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR CAPPA:IS1 8;IS2 8;IS3 6; K PTS MONK NET 50; SYMMOPS:K SPACE 12;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 2525.71 TCPU 2521.30 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 14689, F(G) IRR 6068 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 2525.71 TCPU 2521.30 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 2 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 2525.72 TCPU 2521.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 2525.72 TCPU 2521.30 COMPUTING IR TENSOR ALONG DIRECTION X COMPUTING IR TENSOR ALONG DIRECTION Y COMPUTING IR TENSOR ALONG DIRECTION Z TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT IR TENSOR TELAPSE 3509.01 TCPU 3503.01 COMPUTING RAMAN TENSOR ALONG DIRECTION XX COMPUTING RAMAN TENSOR ALONG DIRECTION XY COMPUTING RAMAN TENSOR ALONG DIRECTION XZ COMPUTING RAMAN TENSOR ALONG DIRECTION YY COMPUTING RAMAN TENSOR ALONG DIRECTION YZ COMPUTING RAMAN TENSOR ALONG DIRECTION ZZ GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR CAPPA:IS1 8;IS2 8;IS3 6; K PTS MONK NET 50; SYMMOPS:K SPACE 12;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 6908.24 TCPU 6896.96 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 14689, F(G) IRR 6068 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 6908.24 TCPU 6896.96 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 2 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 6908.25 TCPU 6896.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 6908.25 TCPU 6896.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT RAMAN TELAPSE 6908.25 TCPU 6896.97 ******************************************************************************* * * * * * 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 MG 23.9850 2 O 15.9949 3 O 15.9949 4 H 1.0078 5 H 1.0078 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 12 2 1 MG DX GENERATED BY TRANSLATIONAL INVARIANCE 3 1 MG DY GENERATED BY TRANSLATIONAL INVARIANCE 4 1 MG DZ GENERATED BY TRANSLATIONAL INVARIANCE 5 2 O DX 2 6 2 O DY GENERATED FROM LINE X WITH OP 2 7 2 O DZ 6 8 4 H DX 2 9 4 H DY GENERATED FROM LINE X WITH OP 2 10 4 H DZ 6 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 3 NUMBER OF SCF+GRADIENT CALCULATIONS 9 ATOM SYMOP ORDER 1 12 6 2 6 3 4 6 3 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 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR CAPPA:IS1 8;IS2 8;IS3 6; K PTS MONK NET 50; SYMMOPS:K SPACE 12;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 6908.25 TCPU 6896.97 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 14689, F(G) IRR 6068 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 6908.26 TCPU 6896.97 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 2 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 6908.26 TCPU 6896.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 6908.26 TCPU 6896.98 INFORMATION **** EXCBUF **** EXCH. BIPO BUFFER: WORDS USED = 855531 DFT PARAMETERS ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 12 MG 12.0000 0.0000 1.60000000 2 8 O 8.0000 0.0000 0.74000000 4 1 H 1.0000 0.0000 1.11000000 SIZE OF GRID= 10066 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKE_GRID2 TELAPSE 6908.99 TCPU 6897.70 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 6909.01 TCPU 6897.72 ******************************************************************************* Brucite Mg(OH)2 from Mg(OH2)_34401.cif CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* CAPPA:IS1 8;IS2 8;IS3 6; K PTS MONK NET 50; SYMMOPS:K SPACE 12;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SDIK TELAPSE 6909.01 TCPU 6897.72 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA ATOMIC WAVEFUNCTION(S) NUCLEAR CHARGE 12.0 SYMMETRY SPECIES S P N. ELECTRONS 12.0 NUMBER OF PRIMITIVE GTOS 14 8 NUMBER OF CONTRACTED GTOS 5 4 NUMBER OF CLOSED SHELLS 3 1 OPEN SHELL OCCUPATION 0 0 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 12.0 11 -1.995594680E+02 1.998316985E+02 -1.998637702E+00 2.7E-06 NUCLEAR CHARGE 8.0 SYMMETRY SPECIES S P N. ELECTRONS 8.0 NUMBER OF PRIMITIVE GTOS 10 6 NUMBER OF CONTRACTED GTOS 4 3 NUMBER OF CLOSED SHELLS 2 0 OPEN SHELL OCCUPATION 0 4 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 8.0 13 -7.480154908E+01 7.478929754E+01 -2.000163814E+00 2.2E-06 NUCLEAR CHARGE 1.0 SYMMETRY SPECIES S N. ELECTRONS 1.0 NUMBER OF PRIMITIVE GTOS 5 NUMBER OF CONTRACTED GTOS 3 NUMBER OF CLOSED SHELLS 0 OPEN SHELL OCCUPATION 1 ZNUC SCFIT TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM ACCURACY 1.0 1 -4.996639128E-01 5.028760319E-01 -1.993612503E+00 7.5E-17 AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6909.02 TCPU 6897.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6910.43 TCPU 6899.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6913.46 TCPU 6902.18 NUMERICALLY INTEGRATED DENSITY 30.0000260903 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6913.56 TCPU 6902.27 CYC 0 ETOT(AU) -3.518839519445E+02 DETOT -3.52E+02 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6913.57 TCPU 6902.28 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6913.58 TCPU 6902.29 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -3.8960236E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.5273729E-01 AU DIRECT ENERGY BAND GAP: 6.4454 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6913.59 TCPU 6902.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6913.59 TCPU 6902.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6915.04 TCPU 6903.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6918.10 TCPU 6906.81 NUMERICALLY INTEGRATED DENSITY 30.0000406154 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6918.21 TCPU 6906.92 CYC 1 ETOT(AU) -3.516427852833E+02 DETOT 2.41E-01 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6918.22 TCPU 6906.93 DIIS TEST: 0.62382E+00 AT SCF CYCLE 1 - MIX 30 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6918.22 TCPU 6906.94 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.1200810E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -2.2480955E-02 AU DIRECT ENERGY BAND GAP: 5.1573 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6918.24 TCPU 6906.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6918.24 TCPU 6906.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6919.68 TCPU 6908.40 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6922.75 TCPU 6911.46 NUMERICALLY INTEGRATED DENSITY 30.0000353651 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6922.86 TCPU 6911.57 CYC 2 ETOT(AU) -3.516942844621E+02 DETOT -5.15E-02 tst 7.98E-03 PX 1.45E-01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6922.87 TCPU 6911.58 DIIS TEST: 0.35719E+00 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6922.87 TCPU 6911.58 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7020661E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.8471823E-02 AU DIRECT ENERGY BAND GAP: 6.8501 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6922.89 TCPU 6911.59 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6922.89 TCPU 6911.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6924.33 TCPU 6913.04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6927.40 TCPU 6916.09 NUMERICALLY INTEGRATED DENSITY 30.0000381006 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6927.51 TCPU 6916.20 CYC 3 ETOT(AU) -3.517413280668E+02 DETOT -4.70E-02 tst 1.35E-03 PX 5.89E-02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6927.52 TCPU 6916.21 DIIS TEST: 0.11470E-02 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6927.53 TCPU 6916.22 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7370841E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.7680813E-02 AU DIRECT ENERGY BAND GAP: 6.9669 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6927.54 TCPU 6916.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6927.54 TCPU 6916.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6928.99 TCPU 6917.68 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6932.05 TCPU 6920.71 NUMERICALLY INTEGRATED DENSITY 30.0000382827 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6932.16 TCPU 6920.82 CYC 4 ETOT(AU) -3.517414864600E+02 DETOT -1.58E-04 tst 1.17E-05 PX 9.63E-03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6932.17 TCPU 6920.83 DIIS TEST: 0.57822E-04 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6932.17 TCPU 6920.83 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7316383E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6828052E-02 AU DIRECT ENERGY BAND GAP: 6.9753 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6932.19 TCPU 6920.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6932.19 TCPU 6920.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6933.63 TCPU 6922.29 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6936.70 TCPU 6925.36 NUMERICALLY INTEGRATED DENSITY 30.0000382920 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6936.81 TCPU 6925.47 CYC 5 ETOT(AU) -3.517415005127E+02 DETOT -1.41E-05 tst 4.42E-07 PX 9.12E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6936.82 TCPU 6925.48 DIIS TEST: 0.96051E-07 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6936.82 TCPU 6925.49 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7314454E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6742582E-02 AU DIRECT ENERGY BAND GAP: 6.9771 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6936.84 TCPU 6925.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6936.84 TCPU 6925.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6938.29 TCPU 6926.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6941.35 TCPU 6930.01 NUMERICALLY INTEGRATED DENSITY 30.0000382965 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6941.46 TCPU 6930.12 CYC 6 ETOT(AU) -3.517415006633E+02 DETOT -1.51E-07 tst 4.03E-09 PX 2.16E-04 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6941.47 TCPU 6930.13 DIIS TEST: 0.10647E-07 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6941.48 TCPU 6930.14 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7312765E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6718777E-02 AU DIRECT ENERGY BAND GAP: 6.9772 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6941.49 TCPU 6930.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6941.49 TCPU 6930.15 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6942.94 TCPU 6931.60 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6946.00 TCPU 6934.66 NUMERICALLY INTEGRATED DENSITY 30.0000382970 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6946.11 TCPU 6934.77 CYC 7 ETOT(AU) -3.517415006825E+02 DETOT -1.92E-08 tst 7.26E-11 PX 2.13E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6946.12 TCPU 6934.78 DIIS TEST: 0.50398E-09 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6946.13 TCPU 6934.79 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7312282E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6712412E-02 AU DIRECT ENERGY BAND GAP: 6.9773 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6946.14 TCPU 6934.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6946.14 TCPU 6934.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6947.59 TCPU 6936.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6950.65 TCPU 6939.32 NUMERICALLY INTEGRATED DENSITY 30.0000382971 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6950.76 TCPU 6939.43 CYC 8 ETOT(AU) -3.517415006816E+02 DETOT 8.74E-10 tst 4.95E-12 PX 8.01E-06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 6950.77 TCPU 6939.43 DIIS TEST: 0.97687E-11 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 6950.79 TCPU 6939.44 INSULATING STATE TOP OF VALENCE BANDS - BAND 15; K 1; EIG -2.7312201E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 16; K 1; EIG -1.6711381E-02 AU DIRECT ENERGY BAND GAP: 6.9773 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 6950.81 TCPU 6939.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 6950.81 TCPU 6939.46 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 6952.25 TCPU 6940.90 ::: PSEUDO TOTAL ENERGY -3.2568676689336E+02 ::: VIRIAL COEFFICIENT 1.0366816097922E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 6955.32 TCPU 6943.97 NUMERICALLY INTEGRATED DENSITY 30.0000382971 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 6955.43 TCPU 6944.08 CYC 9 ETOT(AU) -3.517415006820E+02 DETOT -3.48E-10 tst 4.58E-14 PX 8.01E-06 == SCF ENDED - CONVERGENCE ON ENERGY E(AU) -3.5174150068199E+02 CYCLES 9 ENERGY EXPRESSION=HARTREE+FOCK EXCH*0.25000+(PBE EXCH)*0.75000+PBE CORR TOTAL ENERGY(DFT)(AU)( 9) -3.5174150068199E+02 DE-3.5E-10 tester 4.6E-14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT TELAPSE 6955.43 TCPU 6944.08 ******************************************************************************* * FORCE CALCULATION * ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFG TELAPSE 6956.08 TCPU 6944.72 INFORMATION **** EXCPOG **** EXCH. BIPO BUFFER LENGTH (WORDS) = 3422124 INFORMATION **** GENPOG **** BIPO BUFFER LENGTH (WORDS) = 541700 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELXG TELAPSE 6963.34 TCPU 6951.94 CARTESIAN FORCES IN HARTREE/BOHR (ANALYTICAL) ATOM X Y Z 1 12 -1.167592598188E-15 2.938085051369E-16 2.220446049250E-16 2 8 1.325995049021E-15 1.271295947627E-15 -2.375386935149E-06 3 8 -6.676415871407E-17 -1.541852345879E-15 2.375386936038E-06 4 1 9.614539121890E-17 1.936071988877E-16 8.275937701363E-06 5 1 -1.874945627583E-16 -2.180157880906E-16 -8.275937701363E-06 RESULTANT FORCE 2.891205793294E-19 -1.156482317318E-18 1.110223024625E-15 SYMMETRY ALLOWED FORCES (ANALYTICAL) (DIRECTION, FORCE) 1 -3.3593044E-06 2 1.1703943E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TOTGRA TELAPSE 6979.11 TCPU 6967.71 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 -3.517415006820E+02 9 0.0000E+00 12 2 O DX 2.8766E-04 -3.517414998376E+02 6 8.4434E-07 2 2 O DX 2.8479E-04 -3.517414998436E+02 6 8.3841E-07 2 2 O DY GENERATED FROM A PREVIOUS LINE 2 O DZ 3.5617E-03 -3.517414903802E+02 8 1.0302E-05 6 2 O DZ 3.5015E-03 -3.517414909485E+02 8 9.7335E-06 6 4 H DX 9.6153E-05 -3.517415003807E+02 4 3.0134E-07 2 4 H DX 9.6290E-05 -3.517415003805E+02 4 3.0148E-07 2 4 H DY GENERATED FROM A PREVIOUS LINE 4 H DZ 3.0618E-03 -3.517414915979E+02 7 9.0841E-06 6 4 H DZ 3.1235E-03 -3.517414922233E+02 8 8.4587E-06 6 GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 17 10 NO.OF VECTORS CREATED 6999 STARS 374 RMAX 77.09840 BOHR CAPPA:IS1 8;IS2 8;IS3 6; K PTS MONK NET 50; SYMMOPS:K SPACE 12;G SPACE 12 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 8295.95 TCPU 8282.54 MATRIX SIZE: P(G) 212181, F(G) 36807, P(G) IRR 14689, F(G) IRR 6068 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 445 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 8295.95 TCPU 8282.54 SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 2 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 8295.96 TCPU 8282.54 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 8295.96 TCPU 8282.54 ATOMIC BORN CHARGE TENSOR (UNITS OF e, ELECTRON CHARGE). DYNAMIC CHARGE = 1/3 * TRACE . ATOM 1 MG DYNAMIC CHARGE 1.975407 1 2 3 1 2.0189E+00 1.9852E-23 -4.4116E-24 2 -1.9852E-23 2.0189E+00 -1.1029E-23 3 -1.6544E-24 -5.5145E-25 1.8884E+00 ATOM 2 O DYNAMIC CHARGE -1.382385 1 2 3 1 -1.4440E+00 -1.7647E-23 4.4116E-24 2 1.7647E-23 -1.4440E+00 6.6174E-24 3 1.1029E-24 0.0000E+00 -1.2592E+00 ATOM 3 O DYNAMIC CHARGE -1.382385 1 2 3 1 -1.4440E+00 0.0000E+00 0.0000E+00 2 0.0000E+00 -1.4440E+00 2.2058E-24 3 1.1029E-24 0.0000E+00 -1.2592E+00 ATOM 4 H DYNAMIC CHARGE 0.394682 1 2 3 1 4.3454E-01 -2.2058E-24 0.0000E+00 2 2.2058E-24 4.3454E-01 2.4815E-24 3 -5.5145E-25 5.5145E-25 3.1497E-01 ATOM 5 H DYNAMIC CHARGE 0.394682 1 2 3 1 4.3454E-01 0.0000E+00 0.0000E+00 2 0.0000E+00 4.3454E-01 -2.7573E-25 3 0.0000E+00 0.0000E+00 3.1497E-01 +++ 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) -------------------------------------------------------------------- C3 | 2; 3; C2 | 4; 5; 6; I | 7; S6 | 8; 9; SGD | 10; 11; 12; IRREP/CLA E C3 C2 I S6 SGD --------------------------------------------------- MULTIP | 1 2 3 1 2 3 --------------------------------------------------- A1g | 1.00 1.00 1.00 1.00 1.00 1.00 Eg | 2.00 -1.00 0.00 2.00 -1.00 0.00 A2u | 1.00 1.00 -1.00 -1.00 -1.00 1.00 Eu | 2.00 -1.00 0.00 -2.00 1.00 0.00 A1g-(1, 2); Eg -(2, 2); A2u-(1, 3); Eu -(2, 3); 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 -0.32504E-17 0.00000E+00 0.18821E-41 2 0.86038E-41 0.00000E+00 -0.80661E-42 3 -0.13336E-39 -0.32295E-39 0.55392E-16 4 0.00000E+00 -0.76500E-25 0.95754E-27 5 0.76500E-25 0.00000E+00 -0.95754E-27 6 0.11637E-01 -0.12478E-24 -0.96901E-26 7 0.12478E-24 0.11637E-01 -0.39379E-26 8 0.17504E-01 0.10458E-25 -0.11615E-25 9 -0.10458E-25 0.17504E-01 0.86147E-26 10 -0.17710E-25 -0.28879E-25 -0.23598E-18 11 -0.27603E-25 -0.68558E-25 0.11944E-01 12 0.13002E-17 0.28496E-25 -0.90470E-26 13 -0.28496E-25 0.00000E+00 0.90470E-26 14 -0.44861E-26 0.39609E-25 -0.21414E-18 15 -0.41167E-26 0.27224E-25 0.12476E-01 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 6 1.88950 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 7 0.00000 0.00000 -0.00000 0.00000 1.88950 -0.00000 -0.00000 -0.00000 0.00000 8 3.50475 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 9 0.00000 -0.00000 -0.00000 -0.00000 3.50475 0.00000 -0.00000 0.00000 0.00000 11 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1.22059 15 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.02244 SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE' STATIC DIELECTRIC TENSOR 5.39424 -0.00000 -0.00000 0.00000 5.39424 -0.00000 -0.00000 -0.00000 1.24303 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- 2 -0.9516E-21 0.0000 0.0000 (Eu ) A ( 0.00) I 3- 3 0.2822E-19 0.0000 0.0000 (A2u) A ( 0.00) I 4- 5 0.1787E-05 293.3723 8.7951 (Eg ) I ( 0.00) A 6- 7 0.3290E-05 398.0913 11.9345 (Eu ) A ( 481.26) I 8- 9 0.4014E-05 439.6965 13.1818 (Eu ) A ( 1089.01) I 10- 10 0.4367E-05 458.6286 13.7493 (A1g) I ( 0.00) A 11- 11 0.5366E-05 508.4065 15.2416 (A2u) A ( 253.53) I 12- 13 0.1478E-04 843.7808 25.2959 (Eg ) I ( 0.00) A 14- 14 0.3116E-03 3874.4958 116.1545 (A1g) I ( 0.00) A 15- 15 0.3184E-03 3916.2232 117.4054 (A2u) A ( 276.60) I RAMAN INTENSITIES UNDER PLACZECK APPROXIMATION ARE COMPUTED AS: DIRECTIONAL (SINGLE CRYSTAL) : I_ij(n)= VOLUME*X(n,i,j)**2 ISOTROPIC (POLYCRYSTALLINE POWDERS, GASES) : G_0(n) = 1/3*(SUM_i X(n,i,i))**2 G_1(n) = 1/2*SUM_i,j (X(n,i,j)+X(n,j,i))**2 G_2(n) = 1/3*SUM_i,j (X(n,i,i)-X(n,j,j))**2 I_par(n) = VOLUME*( 15*G_0(n) + 6*(G_1(n) + G_2(n)) ) I_perp(n) = VOLUME*9/2*( G_1(n) + G_2(n) ) I_tot(n) = I_par(n) + I_perp(n) WHERE X(n,i,j) IS THE i,j-th COMPONENT OF THE RAMAN TENSOR IN THE BASIS OF NORMAL MODE n ALL VALUES ARE NORMALIZED TO THE MOST INTENSE PEAK INTENSITIES DO NOT TAKE INTO ACCOUNT TEMPERATURE OR FREQUENCY OF THE INCOMING LASER, YOU CAN SET THESE PARAMETERS BY INPUT USING THE RAMEXP KEYWORD REFERENCES TO BE QUOTED FOR RAMAN INTENSITIES: L.MASCHIO, B.KIRTMAN, M.RERAT, R.ORLANDO and R.DOVESI, JCP 139, 164101 (2013) L.MASCHIO, B.KIRTMAN, M.RERAT, R.ORLANDO and R.DOVESI, JCP 139, 164102 (2013) -- POLYCRYSTALLINE ISOTROPIC INTENSITIES (ARBITRARY UNITS) MODES FREQUENCIES I_tot I_par I_perp ---------------------------------------------------------------- 4- 5 293.3723 (Eg ) 1.65 0.94 0.71 10- 10 458.6286 (A1g) 4.20 4.16 0.04 12- 13 843.7808 (Eg ) 34.57 19.75 14.82 14- 14 3874.4958 (A1g) 1000.00 890.23 109.77 -- SINGLE CRYSTAL DIRECTIONAL INTENSITIES (ARBITRARY UNITS) MODES FREQUENCIES I_xx I_xy I_xz I_yy I_yz I_zz ---------------------------------------------------------------------------- 4- 5 293.3723 (Eg ) 0.22 0.22 0.38 0.22 0.38 0.00 10- 10 458.6286 (A1g) 1.76 0.00 0.00 1.76 0.00 0.79 12- 13 843.7808 (Eg ) 3.60 3.60 8.95 3.60 8.95 0.00 14- 14 3874.4958 (A1g) 64.05 0.00 0.00 64.05 0.00 1000.00 ****************************************************************************** * CALCULATION OF INFRARED ABSORBANCE / REFLECTANCE SPECTRA, REFRACTIVE INDEX * * AND DIELECTRIC FUNCTION BASED ON THE CLASSICAL DISPERSION RELATION [1]. * * * * ABSORBANCE SPECTRA ARE AVERAGED OVER THE DIRECTIONS X, Y, Z. THEY REFER TO * * ISOTROPIC RESPONSE. REFLECTANCE SPECTRA, REFRACTIVE INDEX AND DIELECTRIC * * FUNCTION ARE COMPUTED FOR 3 SPECIFIC DIRECTION(S): * * X * * Y * * Z * * * * ALL THE CURVES HAVE BEEN COMPUTED WITH THE FOLLOWING PARAMETERS: * * FREQUENCY RANGE : [ 0.00, 4316.22] CM**(-1) * * STEP SIZE : 1.00 CM**(-1) NUMBER OF POINTS : 4318 * * DAMPING FACTOR: 8.00 CM**(-1) ANGLE OF INCIDENCE: 10.00 DEGREES * * DENSITY : 2.374 G/CM**3 * * * * OUTPUT WRITTEN IN FILE IRSPEC.DAT: * * COLUMN 1: FREQ (CM**-1) * * COLUMN 2: WAVELEN (NM) * * COLUMN 3: ABSORB - RAW SPECTRUM WITH I(KM/MOL) AND LORENTZIAN PEAKS * * COLUMN 4: ABSORB - CLASSICAL (CM**2/G) * * COLUMN 5: ABSORB - SPHERICAL PARTICLES (CM**2/G) [2] * * COLUMN 6: ABSORB - CDE ELLIPSOIDAL PARTICLES (CM**2/G) [2] * * COLUMN 7: REFLEC - CLASSICAL * * COLUMN 7 IS REPEATED FOR EACH DIRECTION. * * * * BIBLIOGRAPHY FOR THE METHOD: * * [1] J. Decius, R. Hexter, Molecular Vibrations in Crystals. * * 1977, McGraw-Hill, New York. * * [2] C.F. Bohren, D. Huffman, Absorption and Scattering of Light by Small * * Particles. 1983, Wiley-Interscience Publication, New York, p. 356. * * BIBLIOGRAPHY FOR APPLICATIONS: * * [3] A.M. Ferrari, L. Valenzano, A. Meyer, R. Orlando, R. Dovesi, * * Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra * * of Fe3Al2Si3O12 Almandine. J. Phys. Chem. A 113, 11289-11294 (2009). * * [4] R. Dovesi, M. De La Pierre, A.M. Ferrari, F. Pascale, L. Maschio, * * C.M. Zicovich-Wilson, The IR vibrational properties of six members * * of the garnet family: A quantum mechanical ab initio study. * * Am. Miner. 96, 1787-1798 (2011). * * [5] R. Demichelis, H. Suto, Y. Noel et al., The infrared spectrum of * * ortho-enstatite from reflectance experiments and first-principle * * simulations. Mon. Not. R. Astron. Soc. 420, 147-154 (2012). * ****************************************************************************** ****************************************************************************** * CALCULATION OF THE RAMAN SPECTRA * * OF POLYCRYSTALLINE POWDERS AND SINGLE CRYSTALS * * * * TRANSVERSE OPTICAL MODES HAVE BEEN USED. * * ALL THE CURVES HAVE BEEN COMPUTED BY DESCRIBING EACH PEAK WITH A * * PSEUDO-VOIGT FUNCTION PV: * * PV = ETA*LOR + (1-ETA)*GAU * * * * NOTE THAT: ETA=1 GIVES THE PURE LORENTZIAN PEAK * * ETA=0 GIVES THE PURE GAUSSIAN PEAK * * * * THE FOLLOWING PARAMETERS HAVE BEEN USED: * * FREQUENCY RANGE : [ 0.00, 5091.09] CM**(-1) * * STEP SIZE : 1.00 CM**(-1) NUMBER OF POINTS : 5093 * * DAMPING FACTOR: 8.00 CM**(-1) ETA FACTOR : 0.50 * * * * OUTPUT WRITTEN IN FILE RAMSPEC.DAT: * * * * COLUMN 1: FREQ (CM**-1) * * COLUMN 2: POLYCRYSTALLINE - total * * COLUMN 3: POLYCRYSTALLINE - parallel polarisation * * COLUMN 4: POLYCRYSTALLINE - perpendicular polarisation * * COLUMNS 5-10: SINGLE CRYSTAL - xx, xy, xz, yy, yz, zz polarisations * * * ****************************************************************************** NORMAL MODES NORMALIZED TO CLASSICAL AMPLITUDES (IN BOHR) FREQ(CM**-1) 0.00 0.00 0.00 293.37 293.37 398.09 AT. 1 MG X 0.1313 0.0000 0.0000 0.0000 0.0000 0.0859 Y 0.0000 0.1313 0.0000 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.1313 0.0000 0.0000 0.0000 AT. 2 O X 0.1313 0.0000 0.0000 -0.1126 0.0000 -0.0592 Y 0.0000 0.1313 0.0000 0.0000 -0.1126 0.0000 Z 0.0000 0.0000 0.1313 0.0000 0.0000 0.0000 AT. 3 O X 0.1313 0.0000 0.0000 0.1126 0.0000 -0.0592 Y 0.0000 0.1313 0.0000 0.0000 0.1126 0.0000 Z 0.0000 0.0000 0.1313 0.0000 0.0000 0.0000 AT. 4 H X 0.1313 0.0000 0.0000 -0.0475 0.0000 -0.0818 Y 0.0000 0.1313 0.0000 0.0000 -0.0475 0.0000 Z 0.0000 0.0000 0.1313 0.0000 0.0000 0.0000 AT. 5 H X 0.1313 0.0000 0.0000 0.0475 0.0000 -0.0818 Y 0.0000 0.1313 0.0000 0.0000 0.0475 0.0000 Z 0.0000 0.0000 0.1313 0.0000 0.0000 0.0000 FREQ(CM**-1) 398.09 439.70 439.70 458.63 508.41 843.78 AT. 1 MG X 0.0000 0.0046 0.0000 0.0000 0.0000 0.0000 Y 0.0859 0.0000 0.0046 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0000 0.0761 0.0000 AT. 2 O X 0.0000 -0.0258 0.0000 0.0000 0.0000 -0.0070 Y -0.0592 0.0000 -0.0258 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0878 -0.0539 0.0000 AT. 3 O X 0.0000 -0.0258 0.0000 0.0000 0.0000 0.0070 Y -0.0592 0.0000 -0.0258 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0878 -0.0539 0.0000 AT. 4 H X 0.0000 0.3536 0.0000 0.0000 0.0000 0.2646 Y -0.0818 0.0000 0.3536 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 -0.0886 -0.0497 0.0000 AT. 5 H X 0.0000 0.3536 0.0000 0.0000 0.0000 -0.2646 Y -0.0818 0.0000 0.3536 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.0000 0.0886 -0.0497 0.0000 FREQ(CM**-1) 843.78 3874.50 3916.22 AT. 1 MG X 0.0000 0.0000 0.0000 Y 0.0000 0.0000 0.0000 Z 0.0000 0.0000 -0.0003 AT. 2 O X 0.0000 0.0000 0.0000 Y -0.0070 0.0000 0.0000 Z 0.0000 -0.0077 -0.0073 AT. 3 O X 0.0000 0.0000 0.0000 Y 0.0070 0.0000 0.0000 Z 0.0000 0.0077 -0.0073 AT. 4 H X 0.0000 0.0000 0.0000 Y 0.2646 0.0000 0.0000 Z 0.0000 0.1204 0.1200 AT. 5 H X 0.0000 0.0000 0.0000 Y -0.2646 0.0000 0.0000 Z 0.0000 -0.1204 0.1200 ******************************************************************************* VIBRATIONAL TEMPERATURES (K) [MODE NUMBER;IRREP] TO MODES 422.1 [ 4;Eg ] 422.1 [ 5;Eg ] 572.8 [ 6;Eu ] 572.8 [ 7;Eu ] 632.6 [ 8;Eu ] 632.6 [ 9;Eu ] 659.9 [ 10;A1g] 731.5 [ 11;A2u] 1214.0 [ 12;Eg ] 1214.0 [ 13;Eg ] 5574.5 [ 14;A1g] 5634.6 [ 15;A2u] ******************************************************************************* 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 : -351.741500681992 -9571.372832749032 -923497.17989621 E0 : 0.028950124846 0.787772946663 76.00854207 ******************************************************************************* THERMODYNAMIC FUNCTIONS WITH VIBRATIONAL CONTRIBUTIONS AT (T = 298.15 K, P = 0.10132500E+00 MPA): AU/CELL EV/CELL KJ/MOL ET : 0.002632726960 0.071640142701 6.91222366 PV : 0.000000942696 0.000025652060 0.00247505 TS : 0.003924551078 0.106792464045 10.30390740 ET+PV-TS : -0.001290881422 -0.035126669284 -3.38920869 EL+E0+ET+PV-TS: -351.713841438567 -9570.620186471653 -923424.56056284 OTHER THERMODYNAMIC FUNCTIONS: mHARTREE/(CELL*K) mEV/(CELL*K) J/(MOL*K) ENTROPY : 0.013163008813 0.358183679508 34.55947477 HEAT CAPACITY : 0.020435708927 0.556083910661 53.65394623 ******************************************************************************* TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT END TELAPSE 8296.04 TCPU 8282.61 EEEEEEEEEE TERMINATION DATE 19 03 2018 TIME 13:32:55.5 NODE 0 CPU TIME = 8282.607 NODE 1 CPU TIME = 8297.735 NODE 2 CPU TIME = 8299.328 NODE 3 CPU TIME = 8299.226 NODE 4 CPU TIME = 8299.421 NODE 5 CPU TIME = 8299.319 NODE 6 CPU TIME = 8289.729 NODE 7 CPU TIME = 8298.452 NODE 8 CPU TIME = 8298.914 NODE 9 CPU TIME = 8298.976 NODE 10 CPU TIME = 8296.221 NODE 11 CPU TIME = 8299.260 NODE 12 CPU TIME = 8282.271 NODE 13 CPU TIME = 8298.036 NODE 14 CPU TIME = 8297.577 NODE 15 CPU TIME = 8298.641 NODE 16 CPU TIME = 8299.596 NODE 17 CPU TIME = 8299.048 NODE 18 CPU TIME = 8293.144 NODE 19 CPU TIME = 8299.083 NODE 20 CPU TIME = 8299.484 NODE 21 CPU TIME = 8299.380 NODE 22 CPU TIME = 8299.162 NODE 23 CPU TIME = 8299.715 TOTAL CPU TIME = 199124.329 ------------------------------------------------------ Pcrystal finished normally ------------------------------------------------------ SCF wavefunction fort.9 saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.w FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.f13 CPHF RESTART data fort.31 saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.cphf Born charges BORN.DAT saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.born IR tensor for IRREA TENS_IR.DAT saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.tensir IR absorbance and reflectance spectrum IRSPEC.DAT saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.irspec Raman tensor for RAMANREA TENS_RAMAN.DAT saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.tensraman Raman spectrum RAMSPEC.DAT saved as /home/antti/work/opetus/mgoh2/mgoh2_pbe0_tzvp_fq.ramspec Temporary directory /chemtemp/CRY_17360 removed from node compute-0-5.local Temporary directory /chemtemp/CRY_17360 removed from node compute-0-4.local Date: 2018-03-19 13:32:56