PROGRAM CPMD STARTED AT: Wed Jan 5 18:05:35 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 3 2005 -- 11:53:36 *** THE INPUT FILE IS: 5-si2-prim-k4x4x4.inp THIS JOB RUNS ON: yello.theochem.ruhr-uni-bochum.de THE CURRENT DIRECTORY IS: /rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/05-si_bulk THE TEMPORARY DIRECTORY IS: /rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/05-si_bulk THE PROCESS ID IS: 13429 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * k-point calculation with 2 atoms (primitive cell) * * with 4x4x4 MP-mesh and shift. * ****************************************************************************** SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 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-07 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: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1524/ 43064 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Si 0.000000 0.000000 0.000000 3 2 Si -2.565775 2.565775 2.565775 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 2 K POINTS MONKHORST-PACK MESH 4 4 4 MAXIMAL NUMBER OF K POINTS 64 CONSTANT VECTOR SHIFT (MACDONALD) 0.100 0.100 0.100 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 40 NKP KX KY KZ WEIGHT 1 -0.275000 0.475000 0.475000 0.015625 2 -0.025000 0.225000 0.725000 0.031250 3 0.225000 -0.025000 0.975000 0.031250 4 -0.525000 0.725000 0.225000 0.031250 5 -0.525000 0.225000 0.225000 0.015625 6 -0.275000 -0.025000 0.475000 0.031250 7 -0.025000 -0.275000 0.725000 0.031250 8 -0.775000 0.475000 -0.025000 0.031250 9 -0.775000 -0.025000 -0.025000 0.015625 10 -0.525000 -0.275000 0.225000 0.031250 11 -0.275000 -0.525000 0.475000 0.031250 12 0.975000 0.225000 -0.275000 0.031250 13 -0.025000 0.725000 0.725000 0.015625 14 -0.775000 -0.525000 -0.025000 0.031250 15 0.475000 0.225000 -0.775000 0.031250 16 0.725000 -0.025000 -0.525000 0.031250 17 0.225000 0.475000 0.475000 0.015625 18 0.475000 0.225000 0.725000 0.031250 19 -0.275000 0.975000 -0.025000 0.031250 20 -0.025000 0.225000 0.225000 0.015625 21 0.225000 -0.025000 0.475000 0.031250 22 0.475000 -0.275000 0.725000 0.031250 23 -0.275000 -0.025000 -0.025000 0.015625 24 -0.025000 -0.275000 0.225000 0.031250 25 0.225000 -0.525000 0.475000 0.031250 26 -0.525000 -0.275000 -0.275000 0.015625 27 -0.275000 -0.525000 -0.025000 0.031250 28 -0.025000 -0.775000 0.225000 0.031250 29 -0.275000 -0.525000 -0.525000 0.015625 30 -0.025000 -0.775000 -0.275000 0.031250 31 0.475000 0.225000 0.225000 0.015625 32 0.725000 -0.025000 0.475000 0.031250 33 0.225000 -0.025000 -0.025000 0.015625 34 0.475000 -0.275000 0.225000 0.031250 35 -0.025000 -0.275000 -0.275000 0.015625 36 0.225000 -0.525000 -0.025000 0.031250 37 0.225000 -0.525000 -0.525000 0.015625 38 0.975000 0.225000 0.225000 0.015625 39 0.725000 -0.025000 -0.025000 0.015625 40 0.475000 -0.275000 -0.275000 0.015625 **************************************************************** 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 Fri Dec 1 09:27:49 1995 | ------------------------------------------------------------ | Atomic Symbol : SI | | Atomic Number : 14 | | Number of core states : 3 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Ceperley-Alder | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 2.0000 | | Full Potential Total Energy -288.192200 | | Trouiller-Martins normconserving PP | | n l rc energy | | 3 S 1.9000 -.39831 | | 3 P 2.1000 -.15353 | | 3 D 2.1000 -.15353 | | Number of Mesh Points : 664 | | Pseudoatom Total Energy -3.745869 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL * * P LOCAL * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2696/ 43244 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 4840/ 45380 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: FACE CENTERED CUBIC LATTICE CONSTANT(a.u.): 10.26310 CELL DIMENSION: 10.2631 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 270.25637 LATTICE VECTOR A1(BOHR): -5.1316 0.0000 5.1316 LATTICE VECTOR A2(BOHR): 0.0000 5.1316 5.1316 LATTICE VECTOR A3(BOHR): -5.1316 5.1316 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0974 -0.0974 0.0974 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0974 0.0974 0.0974 RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0974 0.0974 -0.0974 REAL SPACE MESH: 30 30 30 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 1243 NUMBER OF PLANE WAVES AT GAMMA POINT 749 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 2993 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 40 NKP KX KY KZ WEIGHT NGW 1 -0.27500 0.47500 0.47500 0.01562 754 2 -0.02500 0.22500 0.72500 0.03125 753 3 0.22500 -0.02500 0.97500 0.03125 746 4 -0.52500 0.72500 0.22500 0.03125 747 5 -0.52500 0.22500 0.22500 0.01562 755 6 -0.27500 -0.02500 0.47500 0.03125 755 7 -0.02500 -0.27500 0.72500 0.03125 750 8 -0.77500 0.47500 -0.02500 0.03125 743 9 -0.77500 -0.02500 -0.02500 0.01562 754 10 -0.52500 -0.27500 0.22500 0.03125 752 11 -0.27500 -0.52500 0.47500 0.03125 752 12 0.97500 0.22500 -0.27500 0.03125 743 13 -0.02500 0.72500 0.72500 0.01562 740 14 -0.77500 -0.52500 -0.02500 0.03125 745 15 0.47500 0.22500 -0.77500 0.03125 743 16 0.72500 -0.02500 -0.52500 0.03125 744 17 0.22500 0.47500 0.47500 0.01562 753 18 0.47500 0.22500 0.72500 0.03125 746 19 -0.27500 0.97500 -0.02500 0.03125 744 20 -0.02500 0.22500 0.22500 0.01562 759 21 0.22500 -0.02500 0.47500 0.03125 751 22 0.47500 -0.27500 0.72500 0.03125 747 23 -0.27500 -0.02500 -0.02500 0.01562 759 24 -0.02500 -0.27500 0.22500 0.03125 756 25 0.22500 -0.52500 0.47500 0.03125 754 26 -0.52500 -0.27500 -0.27500 0.01562 752 27 -0.27500 -0.52500 -0.02500 0.03125 754 28 -0.02500 -0.77500 0.22500 0.03125 750 29 -0.27500 -0.52500 -0.52500 0.01562 755 30 -0.02500 -0.77500 -0.27500 0.03125 750 31 0.47500 0.22500 0.22500 0.01562 751 32 0.72500 -0.02500 0.47500 0.03125 746 33 0.22500 -0.02500 -0.02500 0.01562 747 34 0.47500 -0.27500 0.22500 0.03125 752 35 -0.02500 -0.27500 -0.27500 0.01562 753 36 0.22500 -0.52500 -0.02500 0.03125 753 37 0.22500 -0.52500 -0.52500 0.01562 756 38 0.97500 0.22500 0.22500 0.01562 746 39 0.72500 -0.02500 -0.02500 0.01562 755 40 0.47500 -0.27500 -0.27500 0.01562 758 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 5756/ 47128 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 6040/ 46036 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 1.01 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 6384/ 69768 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 6568/ 72804 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 8152/ 73040 kBYTES *** ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si 0.000000 0.000000 0.000000 2 Si -2.565775 2.565775 2.565775 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 6.18 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 13164/ 73080 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 = -7.16901945 A.U. (K) KINETIC ENERGY = 3.24822529 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -9.09191114 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.11176271 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.22983120 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.44250966 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 3.719E-01 2.107E-02 -7.169019 0.000E+00 3.48 2 1.846E-01 9.029E-03 -7.746004 -5.770E-01 3.51 3 7.168E-02 4.359E-03 -7.871174 -1.252E-01 3.48 4 4.169E-02 2.706E-03 -7.899192 -2.802E-02 3.54 5 1.752E-02 8.167E-04 -7.907686 -8.494E-03 3.60 6 6.490E-03 3.862E-04 -7.909326 -1.640E-03 3.52 7 3.460E-03 1.971E-04 -7.909598 -2.713E-04 3.56 8 1.193E-03 7.025E-05 -7.909655 -5.755E-05 3.47 9 5.656E-04 3.259E-05 -7.909663 -8.086E-06 3.59 10 2.650E-04 1.614E-05 -7.909665 -1.223E-06 3.55 ODIIS| Insufficient progress for K = 2; reset! 11 1.244E-04 6.480E-06 -7.909665 -3.004E-07 3.58 12 6.789E-05 3.475E-06 -7.909665 -8.010E-08 3.49 13 5.486E-05 2.676E-06 -7.909665 -8.833E-09 3.44 14 4.294E-05 2.045E-06 -7.909665 -6.053E-09 3.50 15 1.275E-05 7.291E-07 -7.909665 -4.429E-09 3.51 16 5.889E-06 4.076E-07 -7.909665 -4.317E-10 3.51 17 4.435E-06 2.073E-07 -7.909665 -7.809E-11 3.64 18 2.659E-06 1.157E-07 -7.909665 -2.056E-11 3.56 19 9.393E-07 6.742E-08 -7.909665 -5.839E-12 3.60 20 3.500E-07 3.715E-08 -7.909665 -1.195E-12 3.57 21 1.641E-07 1.626E-08 -7.909665 -2.425E-13 3.65 ODIIS| Insufficient progress for K = 2; reset! 22 8.806E-08 6.115E-09 -7.909665 -4.707E-14 3.60 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 BOTTOM LEVEL -9.6963046 MINIMUM CB 1.9864054 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 -0.275000 0.475000 0.475000 0.015625 1 -7.8508897 2.000 2 -4.2857331 2.000 3 -0.0151679 2.000 4 0.9416061 2.000 K POINT: 2 -0.025000 0.225000 0.725000 0.031250 1 -7.5001113 2.000 2 -3.6578133 2.000 3 -1.1841211 2.000 4 -0.5831847 2.000 K POINT: 3 0.225000 -0.025000 0.975000 0.031250 1 -5.8669166 2.000 2 -5.4991741 2.000 3 -1.4352220 2.000 4 -1.1917012 2.000 K POINT: 4 -0.525000 0.725000 0.225000 0.031250 1 -7.0188307 2.000 2 -4.7465367 2.000 3 -1.4334645 2.000 4 -0.0549543 2.000 K POINT: 5 -0.525000 0.225000 0.225000 0.015625 1 -8.3414680 2.000 2 -3.0884102 2.000 3 0.0367837 2.000 4 0.3767804 2.000 K POINT: 6 -0.275000 -0.025000 0.475000 0.031250 1 -8.6358890 2.000 2 -2.1719592 2.000 3 -0.6446182 2.000 4 0.9049141 2.000 K POINT: 7 -0.025000 -0.275000 0.725000 0.031250 1 -7.4180619 2.000 2 -3.7661231 2.000 3 -1.3971601 2.000 4 -0.5834881 2.000 K POINT: 8 -0.775000 0.475000 -0.025000 0.031250 1 -6.7189307 2.000 2 -4.5429235 2.000 3 -2.1544028 2.000 4 -0.7108167 2.000 K POINT: 9 -0.775000 -0.025000 -0.025000 0.015625 1 -7.3577745 2.000 2 -3.8794625 2.000 3 -0.6539842 2.000 4 -0.6171347 2.000 K POINT: 10 -0.525000 -0.275000 0.225000 0.031250 1 -8.2511067 2.000 2 -3.3447196 2.000 3 0.0127164 2.000 4 0.4859374 2.000 K POINT: 11 -0.275000 -0.525000 0.475000 0.031250 1 -7.6989409 2.000 2 -4.4530661 2.000 3 -0.2043551 2.000 4 0.8212076 2.000 K POINT: 12 0.975000 0.225000 -0.275000 0.031250 1 -6.1715222 2.000 2 -5.1467569 2.000 3 -2.2834764 2.000 4 -0.4173425 2.000 K POINT: 13 -0.025000 0.725000 0.725000 0.015625 1 -6.2922619 2.000 2 -5.0281262 2.000 3 -2.3589494 2.000 4 -0.2898391 2.000 K POINT: 14 -0.775000 -0.525000 -0.025000 0.031250 1 -6.6037980 2.000 2 -4.6690180 2.000 3 -2.2574271 2.000 4 -0.6360959 2.000 K POINT: 15 0.475000 0.225000 -0.775000 0.031250 1 -6.9125691 2.000 2 -4.7378457 2.000 3 -1.6122045 2.000 4 -0.2663321 2.000 K POINT: 16 0.725000 -0.025000 -0.525000 0.031250 1 -6.8323354 2.000 2 -4.4735817 2.000 3 -2.2429832 2.000 4 -0.3252663 2.000 K POINT: 17 0.225000 0.475000 0.475000 0.015625 1 -7.9118928 2.000 2 -4.0495070 2.000 3 -0.3751138 2.000 4 0.9369040 2.000 K POINT: 18 0.475000 0.225000 0.725000 0.031250 1 -7.0587846 2.000 2 -4.7038612 2.000 3 -1.3899752 2.000 4 -0.0758492 2.000 K POINT: 19 -0.275000 0.975000 -0.025000 0.031250 1 -5.8352185 2.000 2 -5.4774981 2.000 3 -1.5901866 2.000 4 -1.3341526 2.000 K POINT: 20 -0.025000 0.225000 0.225000 0.015625 1 -9.4810446 2.000 2 -0.2458888 2.000 3 0.7823455 2.000 4 1.9864054 2.000 K POINT: 21 0.225000 -0.025000 0.475000 0.031250 1 -8.7356159 2.000 2 -1.9212086 2.000 3 -0.4020139 2.000 4 0.7873358 2.000 K POINT: 22 0.475000 -0.275000 0.725000 0.031250 1 -7.1222940 2.000 2 -4.7727683 2.000 3 -1.1533473 2.000 4 0.0868222 2.000 K POINT: 23 -0.275000 -0.025000 -0.025000 0.015625 1 -9.5874995 2.000 2 0.5677713 2.000 3 1.2557821 2.000 4 1.2910939 2.000 K POINT: 24 -0.025000 -0.275000 0.225000 0.031250 1 -9.3736485 2.000 2 -0.5824795 2.000 3 0.5305491 2.000 4 1.8675152 2.000 K POINT: 25 0.225000 -0.525000 0.475000 0.031250 1 -7.7454963 2.000 2 -4.2373988 2.000 3 -0.5665955 2.000 4 0.8004270 2.000 K POINT: 26 -0.525000 -0.275000 -0.275000 0.015625 1 -8.1648380 2.000 2 -3.6030716 2.000 3 0.1706821 2.000 4 0.4924245 2.000 K POINT: 27 -0.275000 -0.525000 -0.025000 0.031250 1 -8.4284089 2.000 2 -2.4848100 2.000 3 -0.8369347 2.000 4 0.5868443 2.000 K POINT: 28 -0.025000 -0.775000 0.225000 0.031250 1 -7.2003224 2.000 2 -4.0242414 2.000 3 -1.2752596 2.000 4 -0.7771415 2.000 K POINT: 29 -0.275000 -0.525000 -0.525000 0.015625 1 -7.5661913 2.000 2 -4.5989823 2.000 3 -0.3648693 2.000 4 0.7592313 2.000 K POINT: 30 -0.025000 -0.775000 -0.275000 0.031250 1 -7.1248767 2.000 2 -4.1009006 2.000 3 -1.4799155 2.000 4 -0.8119807 2.000 K POINT: 31 0.475000 0.225000 0.225000 0.015625 1 -8.5437877 2.000 2 -2.8301306 2.000 3 0.4028902 2.000 4 0.5508085 2.000 K POINT: 32 0.725000 -0.025000 0.475000 0.031250 1 -6.9655918 2.000 2 -4.3258528 2.000 3 -2.1223004 2.000 4 -0.3960827 2.000 K POINT: 33 0.225000 -0.025000 -0.025000 0.015625 1 -9.6963046 2.000 2 0.9731180 2.000 3 1.5096847 2.000 4 1.5603011 2.000 K POINT: 34 0.475000 -0.275000 0.225000 0.031250 1 -8.4492835 2.000 2 -3.1029142 2.000 3 0.3224443 2.000 4 0.7083635 2.000 K POINT: 35 -0.025000 -0.275000 -0.275000 0.015625 1 -9.2672001 2.000 2 -0.9052674 2.000 3 0.2799792 2.000 4 1.8335006 2.000 K POINT: 36 0.225000 -0.525000 -0.025000 0.031250 1 -8.5260575 2.000 2 -2.2569886 2.000 3 -0.5987122 2.000 4 0.4767308 2.000 K POINT: 37 0.225000 -0.525000 -0.525000 0.015625 1 -7.5953434 2.000 2 -4.4028161 2.000 3 -0.7383377 2.000 4 0.7269713 2.000 K POINT: 38 0.975000 0.225000 0.225000 0.015625 1 -6.0847788 2.000 2 -5.2461508 2.000 3 -2.1834740 2.000 4 -0.4652731 2.000 K POINT: 39 0.725000 -0.025000 -0.025000 0.015625 1 -7.6685180 2.000 2 -3.4387914 2.000 3 -0.5463324 2.000 4 -0.5117080 2.000 K POINT: 40 0.475000 -0.275000 -0.275000 0.015625 1 -8.3591824 2.000 2 -3.3718527 2.000 3 0.5304481 2.000 4 0.6499788 2.000 >>>>> BAND ENERGY -0.8820930 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 33320/ 73080 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 0.0000 0.0000 0.0000 1.608E-03 -1.381E-03 -1.810E-03 2 Si -2.5658 2.5658 2.5658 -1.608E-03 1.381E-03 1.810E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 8.80586E-08 NORM = 6.11486E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 1.81015E-03 NORM = 1.60951E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -7.90966499 A.U. (K) KINETIC ENERGY = 3.00335341 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.81044638 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.06008920 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.22307587 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.38573709 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PME 1993600 GDE 498400 C0 398088 EIGKR 199040 HGKP 119720 HGKM 119720 ATWFR 100400 WORK 100400 GNL 80320 YF 59582 ---------------------------------------------------------------- [PEAK NUMBER 88] PEAK MEMORY 3981741 = 31.9 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 7840 24.81 26.28 FFT-G/S 23680 23.05 24.03 S_FWFFT 4000 12.16 12.77 VPSI 1000 11.46 11.74 RHOOFR_C 24 9.82 10.96 ODIIS 880 2.69 2.85 ATRHO 1 0.68 0.68 FNONLOC 1000 0.52 0.62 NLIN 1 0.52 0.52 K_FORCES 23 0.52 0.50 FORMFN 1 0.40 0.40 RNLSM1 1000 0.39 0.42 OVLAP_C 920 0.33 0.26 RGS_C 920 0.28 0.52 ---------------------------------------------------------------- TOTAL TIME 87.63 92.56 **************************************************************** CPU TIME : 0 HOURS 1 MINUTES 28.61 SECONDS ELAPSED TIME : 0 HOURS 1 MINUTES 33.72 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:07:09 2005