PROGRAM CPMD STARTED AT: Fri Aug 12 17:15:43 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 12 2005 -- 16:11:00 *** THE INPUT FILE IS: inp.wf THIS JOB RUNS ON: tf51 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: 19162 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)