PROGRAM CPMD STARTED AT: Wed May 4 11:04:59 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 -- 11:04:46 *** 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: 20145 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)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1852/ 14716 kBYTES *** ================================================================== NAME FIRST ADDRESS LAST ADDRESS LENGTH TAU0 143518328 CORRUPTED 143523712 CORRUPTED 672 VELP 143523728 CORRUPTED 143529112 CORRUPTED 672 LVELINI 143529128 CORRUPTED 143530960 CORRUPTED 228 AL 143530976 CORRUPTED 143531368 CORRUPTED 48 BL 143531384 CORRUPTED 143531776 CORRUPTED 48 RCL 143531792 CORRUPTED 143532184 CORRUPTED 48 WSG 143532200 CORRUPTED 143535408 CORRUPTED 400 RGH 143535424 CORRUPTED 143538632 CORRUPTED 400 WGH 143538648 CORRUPTED 143541856 CORRUPTED 400 NGHTOL 143541872 CORRUPTED 143545080 CORRUPTED 400 NGHCOM 143545096 CORRUPTED 143548304 CORRUPTED 400 LSKCOR 143548320 CORRUPTED 143553704 CORRUPTED 672 LSKPTR 143553720 CORRUPTED 143559104 CORRUPTED 672 ATCHG 143559120 CORRUPTED 143559160 CORRUPTED 4 RR 143559528 CORRUPTED 143599696 CORRUPTED 5020 C 143599712 CORRUPTED 143639880 CORRUPTED 5020 FC 143639896 CORRUPTED 143680064 CORRUPTED 5020 TEMP 143680080 CORRUPTED 143720248 CORRUPTED 5020 GNL 1075236872 CORRUPTED 1077807120 CORRUPTED 321280 RPS 1077809160 CORRUPTED 1078451728 CORRUPTED 80320 RW 1078452232 CORRUPTED 1078612880 CORRUPTED 20080 RV 1078616072 CORRUPTED 1078776720 CORRUPTED 20080 VR 1078779912 CORRUPTED 1079422480 CORRUPTED 80320 RCGRID 1079422984 CORRUPTED 1079583632 CORRUPTED 20080 CORECG 1079586824 CORRUPTED 1079747472 CORRUPTED 20080 ------------------------------------------------------------------ [PEAK NUMBER 25] PEAK MEMORY 587384 = 4.7 MBytes [ALL. NUMBER 25] TOTAL MEMORY 587384 = 4.7 MBytes ================================================================== PROGRAM STOPS IN SUBROUTINE MEMORY_CHECK| CORRUPTED MEMORY