PROGRAM CPMD STARTED AT: Sat Aug 13 10:43:24 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 *** Aug 13 2005 -- 10:40:15 *** THE INPUT FILE IS: inp.wf THIS JOB RUNS ON: tf26 THE CURRENT DIRECTORY IS: /home/others/jncasr/CPMD-3.9.2/si64-10ryd THE TEMPORARY DIRECTORY IS: /home/others/jncasr/CPMD-3.9.2/si64-10ryd THE PROCESS ID IS: 42156 THE JOB WAS SUBMITTED BY: jncasr THE JOB TIME LIMIT IS: 3600. SECONDS SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM CPU TIME: 3600.00 MAXIMUM NUMBER OF STEPS: 50 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: 15.0000 TIME STEP FOR IONS: 15.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS .5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 15 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 15 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 1000 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 4164 KBytes *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Si .000000 5.130607 5.130607 3 2 Si 5.130607 .000000 5.130607 3 3 Si 5.130607 5.130607 .000000 3 4 Si 2.565304 2.565304 2.565304 3 5 Si 2.565304 7.695911 7.695911 3 6 Si 7.695911 2.565304 7.695911 3 7 Si 7.695911 7.695911 2.565304 3 8 Si 10.261214 .000000 .000000 3 9 Si 10.261214 5.130607 5.130607 3 10 Si 15.391821 .000000 5.130607 3 11 Si 15.391821 5.130607 .000000 3 12 Si 12.826518 2.565304 2.565304 3 13 Si 12.826518 7.695911 7.695911 3 14 Si 17.957125 2.565304 7.695911 3 15 Si 17.957125 7.695911 2.565304 3 16 Si .000000 10.261214 .000000 3 17 Si .000000 15.391821 5.130607 3 18 Si 5.130607 10.261214 5.130607 3 19 Si 5.130607 15.391821 .000000 3 20 Si 2.565304 12.826518 2.565304 3 21 Si 2.565304 17.957125 7.695911 3 22 Si 7.695911 12.826518 7.695911 3 23 Si 7.695911 17.957125 2.565304 3 24 Si 10.261214 10.261214 .000000 3 25 Si 10.261214 15.391821 5.130607 3 26 Si 15.391821 10.261214 5.130607 3 27 Si 15.391821 15.391821 .000000 3 28 Si 12.826518 12.826518 2.565304 3 29 Si 12.826518 17.957125 7.695911 3 30 Si 17.957125 12.826518 7.695911 3 31 Si 17.957125 17.957125 2.565304 3 32 Si .000000 .000000 10.261214 3 33 Si .000000 5.130607 15.391821 3 34 Si 5.130607 .000000 15.391821 3 35 Si 5.130607 5.130607 10.261214 3 36 Si 2.565304 2.565304 12.826518 3 37 Si 2.565304 7.695911 17.957125 3 38 Si 7.695911 2.565304 17.957125 3 39 Si 7.695911 7.695911 12.826518 3 40 Si 10.261214 .000000 10.261214 3 41 Si 10.261214 5.130607 15.391821 3 42 Si 15.391821 .000000 15.391821 3 43 Si 15.391821 5.130607 10.261214 3 44 Si 12.826518 2.565304 12.826518 3 45 Si 12.826518 7.695911 17.957125 3 46 Si 17.957125 2.565304 17.957125 3 47 Si 17.957125 7.695911 12.826518 3 48 Si .000000 10.261214 10.261214 3 49 Si .000000 15.391821 15.391821 3 50 Si 5.130607 10.261214 15.391821 3 51 Si 5.130607 15.391821 10.261214 3 52 Si 2.565304 12.826518 12.826518 3 53 Si 2.565304 17.957125 17.957125 3 54 Si 7.695911 12.826518 17.957125 3 55 Si 7.695911 17.957125 12.826518 3 56 Si 10.261214 10.261214 10.261214 3 57 Si 10.261214 15.391821 15.391821 3 58 Si 15.391821 10.261214 15.391821 3 59 Si 15.391821 15.391821 10.261214 3 60 Si 12.826518 12.826518 12.826518 3 61 Si 12.826518 17.957125 17.957125 3 62 Si 17.957125 12.826518 17.957125 3 63 Si 17.957125 17.957125 12.826518 3 **************************************************************** NUMBER OF STATES: 126 NUMBER OF ELECTRONS: 252.00000 CHARGE: .00000 ELECTRON TEMPERATURE(KELVIN): .00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 ============================================================ | SILICON SGS PSEUDOPOTENTIAL | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Si 28.0860 1.0000 NO KLEINMAN S NONLOCAL * * P LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 575 2970 9 85 249 31 1 1 581 2992 9 86 252 32 1 2 581 2992 9 86 252 31 1 3 576 2982 9 84 252 32 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 4608 KBytes *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 4 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 4664 KBytes *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 20.52243 CELL DIMENSION: 20.5224 1.0000 1.0000 .0000 .0000 .0000 VOLUME(OMEGA IN BOHR^3): 8643.43214 LATTICE VECTOR A1(BOHR): 20.5224 .0000 .0000 LATTICE VECTOR A2(BOHR): .0000 20.5224 .0000 LATTICE VECTOR A3(BOHR): .0000 .0000 20.5224 RECIP. LAT. VEC. B1(2Pi/BOHR): .0487 .0000 .0000 RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0487 .0000 RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0487 REAL SPACE MESH: 36 36 36 WAVEFUNCTION CUTOFF(RYDBERG): 10.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 3.00) 30.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 2313 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 11936 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 4852 KBytes *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 4868 KBytes *** GENERATE ATOMIC BASIS SET Si SLATER ORBITALS 3S ALPHA= 1.6344 OCCUPATION= 2.00 3P ALPHA= 1.4284 OCCUPATION= 2.00 INITIALIZATION TIME: .27 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 5244 KBytes *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 5276 KBytes *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 6056 KBytes *** ATRHO| CHARGE(R-SPACE): 252.000000 (G-SPACE): 252.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Si .000000 5.130607 5.130607 2 Si 5.130607 .000000 5.130607 3 Si 5.130607 5.130607 .000000 4 Si 2.565304 2.565304 2.565304 5 Si 2.565304 7.695911 7.695911 6 Si 7.695911 2.565304 7.695911 7 Si 7.695911 7.695911 2.565304 8 Si 10.261214 .000000 .000000 9 Si 10.261214 5.130607 5.130607 10 Si 15.391821 .000000 5.130607 11 Si 15.391821 5.130607 .000000 12 Si 12.826518 2.565304 2.565304 13 Si 12.826518 7.695911 7.695911 14 Si 17.957125 2.565304 7.695911 15 Si 17.957125 7.695911 2.565304 16 Si .000000 10.261214 .000000 17 Si .000000 15.391821 5.130607 18 Si 5.130607 10.261214 5.130607 19 Si 5.130607 15.391821 .000000 20 Si 2.565304 12.826518 2.565304 21 Si 2.565304 17.957125 7.695911 22 Si 7.695911 12.826518 7.695911 23 Si 7.695911 17.957125 2.565304 24 Si 10.261214 10.261214 .000000 25 Si 10.261214 15.391821 5.130607 26 Si 15.391821 10.261214 5.130607 27 Si 15.391821 15.391821 .000000 28 Si 12.826518 12.826518 2.565304 29 Si 12.826518 17.957125 7.695911 30 Si 17.957125 12.826518 7.695911 31 Si 17.957125 17.957125 2.565304 32 Si .000000 .000000 10.261214 33 Si .000000 5.130607 15.391821 34 Si 5.130607 .000000 15.391821 35 Si 5.130607 5.130607 10.261214 36 Si 2.565304 2.565304 12.826518 37 Si 2.565304 7.695911 17.957125 38 Si 7.695911 2.565304 17.957125 39 Si 7.695911 7.695911 12.826518 40 Si 10.261214 .000000 10.261214 41 Si 10.261214 5.130607 15.391821 42 Si 15.391821 .000000 15.391821 43 Si 15.391821 5.130607 10.261214 44 Si 12.826518 2.565304 12.826518 45 Si 12.826518 7.695911 17.957125 46 Si 17.957125 2.565304 17.957125 47 Si 17.957125 7.695911 12.826518 48 Si .000000 10.261214 10.261214 49 Si .000000 15.391821 15.391821 50 Si 5.130607 10.261214 15.391821 51 Si 5.130607 15.391821 10.261214 52 Si 2.565304 12.826518 12.826518 53 Si 2.565304 17.957125 17.957125 54 Si 7.695911 12.826518 17.957125 55 Si 7.695911 17.957125 12.826518 56 Si 10.261214 10.261214 10.261214 57 Si 10.261214 15.391821 15.391821 58 Si 15.391821 10.261214 15.391821 59 Si 15.391821 15.391821 10.261214 60 Si 12.826518 12.826518 12.826518 61 Si 12.826518 17.957125 17.957125 62 Si 17.957125 12.826518 17.957125 63 Si 17.957125 17.957125 12.826518 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 186 CPU TIME FOR WAVEFUNCTION INITIALIZATION: 16.16 SECONDS *** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 12256 KBytes *** EWALD| SUM IN REAL SPACE OVER 5* 5* 5 CELLS UNIV| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE, UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED. PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC= 1] UNIV| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE, UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED. PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC= 2] UNIV| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE, UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED. PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC= 0] UNIV| THE LEADING MINOR OF ORDER 1 IS NOT POSITIVE DEFINITE, UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED. PROGRAM STOPS IN SUBROUTINE UINV| ILLEGAL RESULTS DPOTRF [PROC= 3]