PROGRAM CPMD STARTED AT: Wed May 4 11:04:13 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 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 *** May 4 2005 -- 11:02:22 *** THE INPUT FILE IS: D34_Wf_40Ry_afterLQ.in THIS JOB RUNS ON: uf006p06-kfy THE CURRENT DIRECTORY IS: /home/jhouska/D34 THE TEMPORARY DIRECTORY IS: /home/jhouska/D34 THE PROCESS ID IS: 20103 THE JOB WAS SUBMITTED BY: jhouska SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 500 STEPS WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE COMPRESSION FACTOR IS 2 PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 50 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 200.0000 TIME STEP FOR ELECTRONS: 7.0000 TIME STEP FOR IONS: 7.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 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-08 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)] **************************************************************** PROCESSOR 0 ALLOCATION OF 672 WORDS OF MEMORY FAILED **************************************************************** *** MEMORY| THE NEW SIZE OF THE PROGRAM IS 1444/ 10304 kBYTES *** ================================================================ BIG MEMORY ALLOCATIONS 0 0 0 0 0 0 0 0 0 0 ---------------------------------------------------------------- [PEAK NUMBER 0] PEAK MEMORY 0 = 0.0 MBytes ================================================================ PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (TAU0)