PROGRAM CPMD STARTED AT: Wed Jan 5 18:05:24 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: 4-si2-prim-k3x3x3.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: 13427 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Bulk Silicon. * * k-point calculation with 2 atoms (primitive cell) * * with 3x3x3 MP-mesh. * ****************************************************************************** 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 1528/ 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 3 3 3 MAXIMAL NUMBER OF K POINTS 27 CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000 NON SYMMETRIC SPECIAL K POINTS --> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION) NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 4 NKP KX KY KZ WEIGHT 1 -0.333333 0.333333 0.333333 0.296296 2 0.000000 0.000000 0.666667 0.222222 3 -0.666667 0.666667 0.000000 0.444444 4 0.000000 0.000000 0.000000 0.037037 **************************************************************** 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 2704/ 43244 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 2920/ 43464 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): 4 NKP KX KY KZ WEIGHT NGW 1 -0.33333 0.33333 0.33333 0.29630 757 2 0.00000 0.00000 0.66667 0.22222 749 3 -0.66667 0.66667 0.00000 0.44444 740 4 0.00000 0.00000 0.00000 0.03704 749 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 3484/ 44860 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 3764/ 43760 kBYTES *** GENERATE ATOMIC BASIS SET Si PSEUDO ATOMIC ORBITALS L VALUE=S OCCUPATION= 2.00 L VALUE=P OCCUPATION= 2.00 INITIALIZATION TIME: 0.96 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 4112/ 47172 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 4292/ 48788 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 4464/ 49024 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: 1.27 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 6660/ 49064 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 = -7.12968866 A.U. (K) KINETIC ENERGY = 3.27748231 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -9.07909224 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.10819968 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.21734262 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.44838493 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 3.516E-01 1.968E-02 -7.129689 0.000E+00 0.37 2 1.726E-01 8.516E-03 -7.732952 -6.033E-01 0.38 3 4.459E-02 4.318E-03 -7.859016 -1.261E-01 0.37 4 1.612E-02 2.056E-03 -7.878682 -1.967E-02 0.38 5 6.481E-03 4.455E-04 -7.882837 -4.154E-03 0.37 6 3.495E-03 2.807E-04 -7.883426 -5.894E-04 0.38 7 2.266E-03 1.321E-04 -7.883537 -1.108E-04 0.39 8 8.704E-04 5.412E-05 -7.883568 -3.152E-05 0.38 9 2.157E-04 2.383E-05 -7.883573 -4.284E-06 0.38 10 1.102E-04 9.432E-06 -7.883573 -4.646E-07 0.38 ODIIS| Insufficient progress for K = 2; reset! 11 3.423E-05 3.421E-06 -7.883573 -7.259E-08 0.40 12 1.364E-05 1.338E-06 -7.883573 -9.990E-09 0.35 13 8.693E-06 7.715E-07 -7.883573 -1.199E-09 0.37 14 7.058E-06 5.043E-07 -7.883573 -5.049E-10 0.38 15 4.082E-06 2.376E-07 -7.883573 -5.273E-10 0.37 16 2.721E-06 1.650E-07 -7.883573 -1.327E-10 0.37 17 1.098E-06 8.958E-08 -7.883573 -8.552E-11 0.37 18 4.285E-07 4.680E-08 -7.883573 -1.423E-11 0.38 19 2.756E-07 1.795E-08 -7.883573 -2.397E-12 0.38 20 1.708E-07 9.249E-09 -7.883573 -4.148E-13 0.39 21 7.402E-08 5.697E-09 -7.883573 -1.252E-13 0.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 BOTTOM LEVEL -9.8325490 MINIMUM CB 2.4298593 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 -0.333333 0.333333 0.333333 0.296296 1 -8.4548324 2.000 2 -3.1436450 2.000 3 1.2412885 2.000 4 1.2507452 2.000 K POINT: 2 0.000000 0.000000 0.666667 0.222222 1 -7.9168393 2.000 2 -2.8024522 2.000 3 -0.2664705 2.000 4 -0.2593076 2.000 K POINT: 3 -0.666667 0.666667 0.000000 0.444444 1 -6.5559623 2.000 2 -4.5477844 2.000 3 -2.3298942 2.000 4 0.0511343 2.000 K POINT: 4 0.000000 0.000000 0.000000 0.037037 1 -9.8325490 2.000 2 2.3607127 2.000 3 2.3832262 2.000 4 2.4298593 2.000 >>>>> BAND ENERGY -0.8263533 *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 9240/ 49064 kBYTES *** **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Si 0.0000 0.0000 0.0000 -2.877E-04 2.878E-04 1.623E-03 2 Si -2.5658 2.5658 2.5658 2.878E-04 -2.878E-04 -1.623E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.40151E-08 NORM = 5.69664E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 1.62314E-03 NORM = 9.66126E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -7.88357319 A.U. (K) KINETIC ENERGY = 3.07191254 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.81781582 A.U. (S) ESELF = 10.63846081 A.U. (R) ESR = 0.00076596 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 0.05728810 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 0.20766828 A.U. (X) EXCHANGE-CORRELATION ENERGY = -2.40262629 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS PME 199360 ATWFR 100400 WORK 100400 GNL 80320 YF 59582 XF 59582 PSI 59582 GDE 49840 RS2 40160 RS3 40160 ---------------------------------------------------------------- [PEAK NUMBER 88] PEAK MEMORY 906027 = 7.2 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FFT-G/S 2272 2.30 2.14 S_INVFFT 752 2.16 2.41 S_FWFFT 384 1.35 1.24 RHOOFR_C 23 1.02 1.04 VPSI 96 0.99 1.10 ATRHO 1 0.69 0.68 NLIN 1 0.52 0.52 FORMFN 1 0.39 0.40 ODIIS 84 0.25 0.26 XCENER 23 0.17 0.14 FWFFT 23 0.11 0.13 INVFFT 24 0.08 0.13 RGS_C 88 0.06 0.04 VOFRHOA 23 0.06 0.04 K_FORCES 22 0.05 0.08 VOFRHOB 23 0.05 0.06 RNLSM1 96 0.05 0.04 FNONLOC 96 0.05 0.06 PHASE 47 0.04 0.05 OVLAP_C 88 0.03 0.02 ROTATE_C 84 0.03 0.01 ---------------------------------------------------------------- TOTAL TIME 10.45 10.60 **************************************************************** CPU TIME : 0 HOURS 0 MINUTES 10.53 SECONDS ELAPSED TIME : 0 HOURS 0 MINUTES 10.72 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 18:05:35 2005