PROGRAM CPMD STARTED AT: Fri Jan 7 14:26:11 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Jan 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 3-h2o-pert.inp THIS JOB RUNS ON: fatsdomino THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/vib THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/vib THE PROCESS ID IS: 23571 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * calculate vibrational spectrum by perturbation theory. * * to be used for comparison with the analysis of the DIPOLE files. * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION WITH LINEAR RESPONSE CALCULATION PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 8000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-08 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-06 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1728/ 50460 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 12.500000 12.438489 12.500000 3 2 H 14.200000 13.038489 12.500000 3 3 H 10.800000 12.938489 12.500000 3 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | Pseudopotential Report Thu Nov 30 13:19:26 1995 | ------------------------------------------------------------ | Atomic Symbol : O | | Atomic Number : 8 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 4.0000 | | Full Potential Total Energy -75.023693 | | Trouiller-Martins normconserving PP | | n l rc energy | | 2 S 1.0500 -.87404 | | 2 P 1.0500 -.33186 | | 3 D 1.0500 -.33186 | | Number of Mesh Points : 631 | | Pseudoatom Total Energy -15.775323 | ============================================================ ============================================================ | hydrogen pseudopotential with | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Von Barth-Car normconserving PP after P. Giannozzi | | ALPHA(CORE): .25 | | .2829559 -1.961599 .4051810 | | Note this is the PP used by Michiel Sprik | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 16.0100 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * * H 1.0080 1.2000 NO S LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 37064/ 84268 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 25.00000 CELL DIMENSION: 25.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 15625.00000 LATTICE VECTOR A1(BOHR): 25.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 25.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 25.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0400 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0400 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0400 REAL SPACE MESH: 144 144 144 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 77270 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 617937 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 62932/ 110884 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 157808/ 203928 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 167536/ 213584 kBYTES *** GENERATE ATOMIC BASIS SET O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 2.75 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 168060/ 260884 kBYTES *** RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 173108/ 464708 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.499663 12.044806 12.500000 2 H 13.920893 13.219604 12.500000 3 H 11.015651 13.139239 12.500000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 6 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.03 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 176784/ 464708 kBYTES *** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14942480 A.U. (K) KINETIC ENERGY = 12.82231873 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42506638 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81482519 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08785978 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73114745 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18996482 A.U. GRADIENT CORRECTION ENERGY = -0.24920272 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 7.632E-09 1.527E-09 -17.149425 0.000E+00 9.08 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 385876/ 464708 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.499663 12.044806 12.500000 2 H 13.920893 13.219604 12.500000 3 H 11.015651 13.139239 12.500000 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.63165E-09 NORM = 1.52718E-09 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14942480 A.U. (K) KINETIC ENERGY = 12.82231873 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42506638 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81482519 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08785978 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73114745 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18996482 A.U. GRADIENT CORRECTION ENERGY = -0.24920272 A.U. <<<<< ASSUMED BONDS >>>>> 2 <--> 1 3 <--> 1 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 BONDS ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) 2 1 H O 1.84392 0.97576 3 1 H O 1.84393 0.97577 ANGLES ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) 2 1 3 H O H 104.0145 **************************************************************** !! BE CAREFUL WITH ISOLATED MOLECULES !! !! NOT FULLY TESTED WITH PERTURBATION THEORY !! **************************************************************** * RESPONSE CALCULATIONS * **************************************************************** ********************************************************RESPONSE* * RESPONSE TYPE: PHONON frequencies * * PRECONDITIONER TYPE: smooth (ds) * * PRECONDITIONER CUTOFF: 0.50000 * * WFN CONVERGENCE: 0.100E-04 * * GND STATE WFN: reciprocal space only * * ALGORITHM: preconditioned conj gradient * * Fletcher-Reeves variant * * CG: ANALYTIC STEPS: 99 * * CG: LENGTH PREFACTOR: 0.80000 * ********************************************************RESPONSE* *** DO_PERTU| THE NEW SIZE OF THE PROGRAM IS 630252/ 676924 kBYTES *** *** PHONON calculation (classical diagonalization). TRANSLATIONS ONLY HAVE BEEN DISCARDED ********************** perturbations ********************** **** atom= 1 O x TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -30.02853949 A.U. ZERO ORDER HAMILTONIAN ENERGY = 30.10572533 A.U. BARE PERTURBATION ENERGY = -24.19943103 A.U. N-L BARE PERTURBATION ENERGY = -36.18536304 A.U. HARTREE PERTURBATION ENERGY = -1.03702373 A.U. X-C PERTURBATION ENERGY = -2.06026085 A.U. ZERO ORDER LAGR-MULT. ENERGY = 3.34781384 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 8.863E-02 7.841E-03 -30.028539 0.000E+00 17.78 2 1.837E-02 2.127E-03 -31.286331 -1.258E+00 17.78 3 4.456E-03 7.938E-04 -31.392916 -1.066E-01 17.79 4 2.431E-03 3.799E-04 -31.408092 -1.518E-02 17.78 5 1.315E-03 1.601E-04 -31.410977 -2.885E-03 17.78 6 8.024E-04 5.200E-05 -31.411475 -4.977E-04 17.79 7 3.570E-04 4.421E-05 -31.411615 -1.404E-04 17.78 8 2.706E-04 1.929E-05 -31.411666 -5.061E-05 17.79 9 9.183E-05 9.805E-06 -31.411678 -1.234E-05 17.78 10 4.788E-05 3.783E-06 -31.411680 -2.329E-06 17.80 11 2.471E-05 2.350E-06 -31.411682 -1.347E-06 17.77 12 1.434E-05 1.147E-06 -31.411682 8.395E-08 17.79 13 8.692E-06 9.775E-07 -31.411682 4.462E-08 17.78 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -31.41168166 A.U. ZERO ORDER HAMILTONIAN ENERGY = 24.92558253 A.U. BARE PERTURBATION ENERGY = -20.21136859 A.U. N-L BARE PERTURBATION ENERGY = -35.13450014 A.U. HARTREE PERTURBATION ENERGY = -1.91957328 A.U. X-C PERTURBATION ENERGY = -1.48925103 A.U. ZERO ORDER LAGR-MULT. ENERGY = 2.41742884 A.U. **** atom= 1 O y TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -31.50170488 A.U. ZERO ORDER HAMILTONIAN ENERGY = 32.38946947 A.U. BARE PERTURBATION ENERGY = -22.06944586 A.U. N-L BARE PERTURBATION ENERGY = -41.78206441 A.U. HARTREE PERTURBATION ENERGY = -1.09484811 A.U. X-C PERTURBATION ENERGY = -2.12009690 A.U. ZERO ORDER LAGR-MULT. ENERGY = 3.17528093 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.009E-01 8.005E-03 -31.501705 0.000E+00 17.79 2 1.820E-02 2.183E-03 -32.835430 -1.334E+00 17.78 3 7.459E-03 7.352E-04 -32.940499 -1.051E-01 17.79 4 3.152E-03 3.179E-04 -32.953646 -1.315E-02 17.78 5 1.596E-03 1.437E-04 -32.956043 -2.397E-03 17.79 6 8.777E-04 5.776E-05 -32.956548 -5.053E-04 17.78 7 5.071E-04 4.617E-05 -32.956723 -1.743E-04 17.78 8 4.315E-04 1.931E-05 -32.956784 -6.085E-05 17.78 9 2.794E-04 9.534E-06 -32.956797 -1.381E-05 17.79 10 1.606E-04 3.613E-06 -32.956800 -2.381E-06 17.78 11 8.070E-05 2.092E-06 -32.956800 -6.761E-07 17.78 12 3.568E-05 1.299E-06 -32.956800 -7.305E-08 17.79 13 1.347E-05 9.672E-07 -32.956801 -7.988E-08 17.78 14 5.214E-06 8.125E-07 -32.956801 -1.289E-07 17.78 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -32.95680068 A.U. ZERO ORDER HAMILTONIAN ENERGY = 26.93071392 A.U. BARE PERTURBATION ENERGY = -18.13593968 A.U. N-L BARE PERTURBATION ENERGY = -40.53022006 A.U. HARTREE PERTURBATION ENERGY = -1.99433429 A.U. X-C PERTURBATION ENERGY = -1.53429217 A.U. ZERO ORDER LAGR-MULT. ENERGY = 2.30727160 A.U. **** atom= 1 O z TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -34.40521420 A.U. ZERO ORDER HAMILTONIAN ENERGY = 36.06434080 A.U. BARE PERTURBATION ENERGY = -18.78425563 A.U. N-L BARE PERTURBATION ENERGY = -50.92257429 A.U. HARTREE PERTURBATION ENERGY = -1.32198026 A.U. X-C PERTURBATION ENERGY = -2.28091571 A.U. ZERO ORDER LAGR-MULT. ENERGY = 2.84017088 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.103E-01 8.136E-03 -34.405214 0.000E+00 17.78 2 2.145E-02 2.114E-03 -35.692095 -1.287E+00 17.78 3 7.176E-03 7.537E-04 -35.790414 -9.832E-02 17.79 4 4.894E-03 2.199E-04 -35.801700 -1.129E-02 17.78 5 3.217E-03 1.750E-04 -35.804168 -2.468E-03 17.78 6 1.998E-03 5.993E-05 -35.804845 -6.765E-04 17.78 7 1.292E-03 3.306E-05 -35.804974 -1.288E-04 17.79 8 8.071E-04 1.173E-05 -35.805000 -2.633E-05 17.78 9 4.570E-04 8.477E-06 -35.805007 -7.000E-06 17.78 10 2.235E-04 3.776E-06 -35.805009 -1.768E-06 17.79 11 8.103E-05 2.542E-06 -35.805010 -1.175E-06 17.78 12 2.673E-05 1.635E-06 -35.805010 -2.492E-07 17.79 13 2.238E-05 1.250E-06 -35.805010 2.148E-07 17.78 14 1.588E-05 8.811E-07 -35.805010 -4.575E-07 17.78 15 9.778E-06 8.825E-07 -35.805010 4.288E-09 17.78 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -35.80501046 A.U. ZERO ORDER HAMILTONIAN ENERGY = 30.14673174 A.U. BARE PERTURBATION ENERGY = -15.45283623 A.U. N-L BARE PERTURBATION ENERGY = -48.93087218 A.U. HARTREE PERTURBATION ENERGY = -2.03497092 A.U. X-C PERTURBATION ENERGY = -1.73978073 A.U. ZERO ORDER LAGR-MULT. ENERGY = 2.20671786 A.U. **** atom= 2 H x TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.52736289 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.49787710 A.U. BARE PERTURBATION ENERGY = -1.05218688 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.01938777 A.U. X-C PERTURBATION ENERGY = -0.07894777 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.12528243 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.294E-02 1.113E-03 -0.527363 0.000E+00 17.78 2 4.634E-03 3.898E-04 -0.561918 -3.456E-02 17.78 3 1.994E-03 2.042E-04 -0.568600 -6.682E-03 17.79 4 1.095E-03 5.625E-05 -0.569771 -1.171E-03 17.78 5 6.013E-04 2.543E-05 -0.569927 -1.558E-04 17.78 6 2.014E-04 1.467E-05 -0.569972 -4.535E-05 17.79 7 9.335E-05 5.022E-06 -0.569980 -8.088E-06 17.78 8 4.544E-05 2.695E-06 -0.569981 -1.400E-06 17.78 9 1.585E-05 1.857E-06 -0.569982 -3.627E-07 17.79 10 8.755E-06 1.183E-06 -0.569982 -1.446E-07 17.78 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.56998197 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.39925202 A.U. BARE PERTURBATION ENERGY = -0.98107996 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.04203515 A.U. X-C PERTURBATION ENERGY = -0.07670497 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.13058608 A.U. **** atom= 2 H y TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.51829817 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.49299606 A.U. BARE PERTURBATION ENERGY = -1.01903369 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.02979502 A.U. X-C PERTURBATION ENERGY = -0.07552738 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.11306187 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 9.924E-03 1.068E-03 -0.518298 0.000E+00 17.78 2 3.750E-03 3.374E-04 -0.548274 -2.998E-02 17.79 3 1.790E-03 2.120E-04 -0.554003 -5.729E-03 17.78 4 9.601E-04 7.102E-05 -0.555584 -1.580E-03 17.78 5 5.720E-04 3.212E-05 -0.555851 -2.673E-04 17.78 6 1.823E-04 1.789E-05 -0.555924 -7.328E-05 17.79 7 5.414E-05 6.797E-06 -0.555938 -1.428E-05 17.78 8 2.806E-05 2.474E-06 -0.555940 -1.799E-06 17.78 9 1.033E-05 1.730E-06 -0.555941 -2.873E-07 17.78 10 7.135E-06 1.072E-06 -0.555941 -1.532E-07 17.79 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.55594070 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.40474448 A.U. BARE PERTURBATION ENERGY = -0.95942932 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.04571047 A.U. X-C PERTURBATION ENERGY = -0.07564900 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.12010361 A.U. **** atom= 2 H z TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.49113922 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.48439568 A.U. BARE PERTURBATION ENERGY = -0.94829213 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.05180442 A.U. X-C PERTURBATION ENERGY = -0.06677322 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.09133487 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 6.159E-03 9.701E-04 -0.491139 0.000E+00 17.79 2 1.970E-03 2.121E-04 -0.511212 -2.007E-02 17.78 3 1.161E-03 1.464E-04 -0.514493 -3.281E-03 17.78 4 9.463E-04 7.147E-05 -0.515878 -1.385E-03 17.79 5 7.372E-04 3.808E-05 -0.516283 -4.058E-04 17.78 6 5.187E-04 1.798E-05 -0.516408 -1.241E-04 17.78 7 3.159E-04 6.993E-06 -0.516433 -2.595E-05 17.78 8 1.668E-04 3.487E-06 -0.516438 -4.931E-06 17.78 9 8.758E-05 1.787E-06 -0.516440 -1.132E-06 17.79 10 4.675E-05 1.093E-06 -0.516440 -2.406E-07 17.78 11 2.635E-05 9.978E-07 -0.516440 1.368E-08 17.78 12 1.993E-05 6.094E-07 -0.516440 1.746E-08 17.78 13 1.386E-05 7.634E-07 -0.516440 -6.257E-09 17.79 14 1.176E-05 5.029E-07 -0.516440 -2.384E-09 17.78 15 7.935E-06 6.432E-07 -0.516440 -3.247E-08 17.78 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.51643977 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.41319015 A.U. BARE PERTURBATION ENERGY = -0.90570810 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.05295324 A.U. X-C PERTURBATION ENERGY = -0.06906807 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.09809949 A.U. **** atom= 3 H x TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.52991904 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.49916208 A.U. BARE PERTURBATION ENERGY = -1.06058135 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.01644753 A.U. X-C PERTURBATION ENERGY = -0.07978463 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.12773240 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.347E-02 1.126E-03 -0.529919 0.000E+00 17.78 2 4.911E-03 4.089E-04 -0.565738 -3.582E-02 17.79 3 2.050E-03 2.140E-04 -0.572975 -7.237E-03 17.78 4 1.139E-03 5.791E-05 -0.574223 -1.248E-03 17.78 5 6.341E-04 2.659E-05 -0.574387 -1.636E-04 17.79 6 2.113E-04 1.568E-05 -0.574436 -4.976E-05 17.78 7 9.631E-05 5.432E-06 -0.574445 -9.117E-06 17.79 8 4.529E-05 2.954E-06 -0.574447 -1.600E-06 17.79 9 1.482E-05 1.945E-06 -0.574447 -4.166E-07 17.78 10 9.046E-06 1.151E-06 -0.574448 -1.250E-07 17.78 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.57444762 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.39871572 A.U. BARE PERTURBATION ENERGY = -0.98774819 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.04088140 A.U. X-C PERTURBATION ENERGY = -0.07749446 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.13296070 A.U. **** atom= 3 H y TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.51573972 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.49170949 A.U. BARE PERTURBATION ENERGY = -1.01063203 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.03273706 A.U. X-C PERTURBATION ENERGY = -0.07468939 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.11060927 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 9.194E-03 1.054E-03 -0.515740 0.000E+00 17.79 2 3.412E-03 3.177E-04 -0.544392 -2.865E-02 17.78 3 1.710E-03 2.012E-04 -0.549624 -5.232E-03 17.78 4 9.077E-04 7.025E-05 -0.551129 -1.505E-03 17.78 5 5.607E-04 3.092E-05 -0.551391 -2.619E-04 17.78 6 1.772E-04 1.678E-05 -0.551458 -6.750E-05 17.79 7 5.877E-05 6.563E-06 -0.551471 -1.323E-05 17.78 8 2.780E-05 2.344E-06 -0.551473 -1.675E-06 17.78 9 1.194E-05 1.580E-06 -0.551473 -2.885E-07 17.78 10 6.590E-06 1.069E-06 -0.551473 -1.125E-07 17.79 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.55147344 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.40528168 A.U. BARE PERTURBATION ENERGY = -0.95276127 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.04686491 A.U. X-C PERTURBATION ENERGY = -0.07486079 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.11773186 A.U. **** atom= 3 H z TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.49114371 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.48440167 A.U. BARE PERTURBATION ENERGY = -0.94830256 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.05180433 A.U. X-C PERTURBATION ENERGY = -0.06677329 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.09133479 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 6.158E-03 9.701E-04 -0.491144 0.000E+00 17.79 2 1.959E-03 2.121E-04 -0.511217 -2.007E-02 17.78 3 1.156E-03 1.464E-04 -0.514498 -3.281E-03 17.78 4 9.469E-04 7.147E-05 -0.515882 -1.385E-03 17.78 5 7.377E-04 3.807E-05 -0.516288 -4.058E-04 17.78 6 5.172E-04 1.798E-05 -0.516412 -1.240E-04 17.79 7 3.146E-04 6.975E-06 -0.516438 -2.601E-05 17.78 8 1.658E-04 3.499E-06 -0.516443 -4.868E-06 17.78 9 8.732E-05 1.851E-06 -0.516444 -1.150E-06 17.79 10 4.858E-05 1.164E-06 -0.516444 -2.449E-07 17.78 11 2.647E-05 9.157E-07 -0.516444 -2.309E-08 17.78 12 1.241E-05 7.890E-07 -0.516444 9.318E-09 17.78 13 1.006E-05 3.991E-07 -0.516444 4.000E-09 17.79 14 8.109E-06 5.410E-07 -0.516444 -2.901E-08 17.78 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 TOTAL SECOND ORDER ENERGY = -0.51644427 A.U. ZERO ORDER HAMILTONIAN ENERGY = 0.41319579 A.U. BARE PERTURBATION ENERGY = -0.90571828 A.U. N-L BARE PERTURBATION ENERGY = 0.00000000 A.U. HARTREE PERTURBATION ENERGY = -0.05295324 A.U. X-C PERTURBATION ENERGY = -0.06906811 A.U. ZERO ORDER LAGR-MULT. ENERGY = 0.09809957 A.U. ****************************************************************** Raw second derivative matrix: No trans/rot elimination Harmonic frequencies in cm^-1: -177.5 -60.6 -58.1 -53.3 -43.5 166.4 1593.2 3537.7 3635.9 Translations eliminated from second derivative matrix Harmonic frequencies in cm^-1: -80.3 -53.7 -45.3 0.0 0.0 0.0 1593.2 3537.7 3635.9 Projection (by PURGED routine): Harmonic frequencies in cm^-1: 0.0 0.0 0.0 0.0 0.0 0.0 1617.3 3543.3 3633.7 ================================================================ BIG MEMORY ALLOCATIONS scr 33534883 SCR 16479199 PSI 6097250 XF 6097250 VR 6097250 psi 6097250 YF 6097250 PME 3090880 rhoe 3048625 RHOE 3048625 ---------------------------------------------------------------- [PEAK NUMBER 99] PEAK MEMORY 86790553 = 694.3 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 1097 398.94 399.04 GCENER 243 348.07 347.88 INVFFT 852 303.70 303.68 S_INVFFT 916 182.73 182.41 S_FWFFT 688 145.05 144.92 FFT-G/S 3208 136.14 136.46 GRADEN 243 133.82 134.09 V0PSI1 231 109.27 109.33 XCENER 243 102.32 102.37 PHASE 1949 87.43 87.34 V1XC_ 120 54.96 54.83 VPSI 113 35.71 35.88 FFT -> R 120 26.09 26.18 FFT -> G 121 22.01 22.01 v1ofrh 120 10.27 10.27 pcgrad_p 120 9.87 9.84 phonon 1 6.02 6.35 ---------------------------------------------------------------- TOTAL TIME 2112.40 2112.86 **************************************************************** CPU TIME : 0 HOURS 35 MINUTES 36.64 SECONDS ELAPSED TIME : 0 HOURS 35 MINUTES 38.99 SECONDS PROGRAM CPMD ENDED AT: Fri Jan 7 15:01:50 2005