From michael at ihpc.a-star.edu.sg Fri Oct 1 08:58:35 2004 From: michael at ihpc.a-star.edu.sg (Michael Sullivan) Date: Fri, 01 Oct 2004 14:58:35 +0800 Subject: [CPMD-list] EAM and Classical Force Field Message-ID: <5020FED7-1377-11D9-A781-000A95994ABC@ihpc.a-star.edu.sg> Hi CPMD Users: I've got a question about how to use EAM and general force fields in CPMD. We'd like to do QM/MM calculations but we're using metals so I don't think EGO or Gromos is the answer (they seem biologically oriented). Maybe I'm wrong. The manual seems to indicate that this can be done using CPMD alone but it doesn't have any documentation on it. Does anyone have an example input file or some explanation about what would go into an input when using EAM and/or a classical force field? My programming skills aren't quite good enough to figure out what's going on from the source. Thanks in advance for any help. Mike michael at ihpc.a-star.edu.sg http://homepage.mac.com/mbsullivan/home.html http://www.ihpc.a-star.edu.sg/ From knba713 at hotmail.com Mon Oct 4 04:15:40 2004 From: knba713 at hotmail.com (Xudong Tang) Date: Sun, 03 Oct 2004 22:15:40 -0400 Subject: [CPMD-list] CPMD running errors Message-ID: hi, I'm trying to simulate Pt slab relaxation with CPMD code on a terascale computing system which is a HP Alphaserver Cluster comprising 750 4-processor compute nodes. With the same input file, I got some reasonable results on normal PC. However, when I run it on this cluster with "COMPAQ-SC80" Makefile, I got some error messages which are shown below. Xudong -------------------------------------------------------------------------------------------------------------------------------------- PROGRAM CPMD STARTED AT: Sun Oct 3 21:04:28 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.7.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Oct 3 2004 -- 21:01:17 *** THE INPUT FILE IS: in.txt THIS JOB RUNS ON: iam293 THE CURRENT DIRECTORY IS: /usr/users/1/xtang/Pt111 THE TEMPORARY DIRECTORY IS: /usr/users/1/xtang/Pt111 THE PROCESS ID IS: 3158809 OPTIMIZATION OF IONIC POSITIONS FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994) PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 5000 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE COMPRESSION FACTOR IS 2 PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT STEPS STORE ELECTRONIC DENSITY IN RESTART FILE NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 5.0000E-04 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. FRIESNER ITERATIONS 1 MAX. KRYLOV SUBSPACE 6 MAX. KRYLOV BLOCK SIZE 10 MAX. BETA^2 1.0000E-18 ANDERSON MIXING PARAMETER: 2.0000E-01 G-SPACE ANDERSON MIXING BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] 2.0000E+02 BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: 1.1000 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-03 GEOMETRY OPTIMIZATION BY QUASI-NEWTON UPDATE INITIAL HESSIAN IS UNIT MATRIX 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 327974 kBYTES *** AUTOMATIC DETERMINATION OF THE POINT GROUP: THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS: 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0] 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0] -2[ 1 1 0] THE SPACE GROUP IS NON-SYMMORPHIC, (SUM OF TRANSLATION VECTORS= 5.500000) THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10] NUMBER OF PRIMITIVE CELL: 1 THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2 INDEXES: 1 2 REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 NUMBER OF IRREDUCIBLE REPRESENTATIONS: 6 DIMENSION OF IR: 1 1 1 1 2 2 ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Pt 0.000000 0.000000 0.000000 0 2 Pt 0.000000 3.039620 4.298690 3 3 Pt 2.632388 1.519810 8.597380 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 3 K POINTS MONKHORST-PACK MESH 7 7 1 MAXIMAL NUMBER OF K POINTS 49 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): 8 NKP KX KY KZ WEIGHT 1 0.428571 -0.412393 0.000000 0.122449 2 -0.571429 0.000000 0.000000 0.122449 3 0.428571 0.247436 0.000000 0.122449 4 0.428571 0.082479 0.000000 0.244898 5 0.285714 0.164957 0.000000 0.122449 6 0.285714 0.000000 0.000000 0.122449 7 0.142857 0.082479 0.000000 0.122449 8 0.000000 0.000000 0.000000 0.020408 **************************************************************** NUMBER OF STATES: 30 NUMBER OF ELECTRONS: 30.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 1000.00000 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 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Goedecker/Hartwigsen s ? PP **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Pt 195.0900 1.2000 NO GOEDECKER S NONLOCAL * * P NONLOCAL * * D NONLOCAL * * F LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 120 614 1 30 90 1 1 1 119 616 0 30 90 1 1 2 119 617 1 30 90 1 1 3 119 619 1 30 90 1 1 4 119 619 1 30 90 1 1 5 119 618 0 30 90 1 1 6 119 618 1 30 90 1 1 7 120 621 1 30 90 0 1 8 120 617 1 30 90 1 1 9 120 620 0 30 90 1 1 10 120 616 1 30 90 1 1 11 120 618 1 30 90 1 1 12 121 614 1 30 90 1 1 13 122 619 0 30 90 1 1 14 122 617 1 30 90 1 1 15 122 619 1 30 90 1 1 16 122 618 1 30 90 1 1 17 122 620 0 30 90 1 1 18 122 614 1 30 90 1 1 19 123 613 1 30 90 1 1 20 123 617 1 30 90 1 1 21 123 618 0 30 90 1 1 22 123 619 1 30 90 1 1 23 122 619 1 30 90 0 1 24 122 619 1 30 90 1 1 25 122 612 0 29 89 1 1 26 122 617 1 30 90 1 1 27 123 614 1 30 88 1 1 28 124 611 1 32 88 1 1 29 124 612 0 32 88 1 1 30 124 612 1 32 88 1 1 31 124 614 1 32 88 1 1 G=0 COMPONENT ON PROCESSOR : 25 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES *** *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: HEXAGONAL POINT GROUP : [HEXAGONAL] <3>m(d3d) LATTICE CONSTANT(a.u.): 5.26478 CELL DIMENSION: 5.2648 1.0000 6.5320 0.0000 0.0000 -0.5000 VOLUME(OMEGA IN BOHR^3): 825.49919 LATTICE VECTOR A1(BOHR): 5.2648 0.0000 0.0000 LATTICE VECTOR A2(BOHR): -2.6324 4.5594 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 34.3895 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1899 0.1097 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.2193 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0291 REAL SPACE MESH: 24 24 160 WAVEFUNCTION CUTOFF(RYDBERG): 50.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 200.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 7771 NUMBER OF PLANE WAVES AT GAMMA POINT 4883 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 19731 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 614 TROTTER FACTOR : 1.00000E-03 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 8 NKP KX KY KZ WEIGHT NGW 1 0.42857 -0.41239 0.00000 0.12245 4952 2 -0.57143 0.00000 0.00000 0.12245 4956 3 0.42857 0.24744 0.00000 0.12245 4940 4 0.42857 0.08248 0.00000 0.24490 4951 5 0.28571 0.16496 0.00000 0.12245 4922 6 0.28571 0.00000 0.00000 0.12245 4922 7 0.14286 0.08248 0.00000 0.12245 4870 8 0.00000 0.00000 0.00000 0.02041 4883 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES *** GENERATE ATOMIC BASIS SET Pt SLATER ORBITALS 5D ALPHA= 3.8000 OCCUPATION= 9.00 6S ALPHA= 0.8452 OCCUPATION= 1.00 INITIALIZATION TIME: 0.71 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 334061 kBYTES *** ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (18) ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (30) ATRHO| WARNING! 12 STATES ARE EQUAL TO ZERO ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS ATRHO| CHARGE(R-SPACE): 30.000000 (G-SPACE): 30.000000 ATOMWF| WARNING! RANDOMIZATION OF 12 STATES **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Pt 0.000000 0.000000 0.000000 2 Pt 0.000000 3.039620 4.298690 3 Pt 2.632388 1.519810 8.597380 **************************************************************** *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 334282 kBYTES *** DEGREES OF FREEDOM FOR SYSTEM: 6 FIXED COORDINATES NR TYPE X Y Z 1 Pt FIX FIX FIX THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS: 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0] 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0] -2[ 1 1 0] THE SPACE GROUP IS NON-SYMMORPHIC, (SUM OF TRANSLATION VECTORS= 5.500000) THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10] NUMBER OF PRIMITIVE CELL: 1 THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2 INDEXES: 1 2 REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Pt 0.000000 0.000000 0.000000 2 Pt 0.000000 3.039620 4.298690 3 Pt 2.632388 1.519810 8.597380 **************************************************************** ================================================================ == FORCES INITIALIZATION == ================================================================ EWALD SUM IN REAL SPACE OVER 7* 7* 7 CELLS <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.860E-06 1.820E-07 6.00 0.52 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.288E-06 1.038E-07 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.926E-06 7.900E-08 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.048E-06 1.296E-07 6.00 0.48 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.472E-06 4.891E-08 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.498E-06 7.785E-08 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.805E-06 4.509E-08 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.378E-06 4.991E-08 6.00 0.47 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 0.428571 -0.412393 0.000000 0.122449 1 -47.7236619 2.000 2 -45.7297072 2.000 3 -45.3967809 2.000 4 -43.8332891 2.000 5 -43.3088130 2.000 6 -42.6622938 2.000 7 -42.0598608 2.000 8 -41.1520002 2.000 9 -39.6304370 2.000 10 -39.4354053 2.000 11 -38.3754095 2.000 12 -35.4043591 2.000 13 -34.7257805 1.987 14 -34.3131940 1.118 15 -33.6611965 0.001 16 -31.6696207 0.000 17 -30.4279854 0.000 18 -28.0018276 0.000 19 -9.2152955 0.000 20 -2.5119537 0.000 21 1.8201087 0.000 22 10.1106571 0.000 23 14.4114524 0.000 24 18.2893938 0.000 25 20.7015329 0.000 26 26.2046935 0.000 27 28.6701220 0.000 28 33.9666535 0.000 29 38.5357594 0.000 30 49.4201610 0.000 K POINT: 2 -0.571429 0.000000 0.000000 0.122449 1 -47.8290557 2.000 2 -44.9072984 2.000 3 -44.7217768 2.000 4 -44.0298315 2.000 5 -43.4501672 2.000 6 -42.2584484 2.000 7 -42.2078453 2.000 8 -41.8396621 2.000 9 -41.6957077 2.000 10 -41.0569894 2.000 11 -36.8894462 2.000 12 -36.6739732 2.000 13 -35.1965415 2.000 14 -34.7668788 1.992 15 -34.1197111 0.237 16 -31.7544062 0.000 17 -30.8359700 0.000 18 -28.0314332 0.000 19 -5.1390412 0.000 20 2.0589262 0.000 21 5.2466981 0.000 22 9.8787485 0.000 23 17.6939415 0.000 24 18.5050071 0.000 25 28.6312190 0.000 26 31.8150030 0.000 27 35.2109468 0.000 28 37.8949842 0.000 29 46.9002807 0.000 30 51.6132175 0.000 K POINT: 3 0.428571 0.247436 0.000000 0.122449 1 -48.9567123 2.000 2 -46.3301535 2.000 3 -45.8387140 2.000 4 -44.0697483 2.000 5 -43.7082560 2.000 6 -42.6916650 2.000 7 -42.1802784 2.000 8 -41.5473422 2.000 9 -39.7948311 2.000 10 -39.6860670 2.000 11 -39.3354724 2.000 12 -38.5809616 2.000 13 -38.3181680 2.000 14 -34.3445423 1.292 15 -34.2769021 0.908 16 -32.7534428 0.000 17 -31.5640074 0.000 18 -31.2576288 0.000 19 -6.3956799 0.000 20 -0.2436550 0.000 21 8.2960973 0.000 22 10.9884599 0.000 23 17.6752499 0.000 24 21.8498273 0.000 25 23.9887582 0.000 26 29.3006655 0.000 27 34.4843352 0.000 28 39.1807481 0.000 29 43.1674511 0.000 30 48.4050383 0.000 K POINT: 4 0.428571 0.082479 0.000000 0.244898 1 -49.6066922 2.000 2 -45.7524851 2.000 3 -45.3306957 2.000 4 -44.3461863 2.000 5 -44.1849906 2.000 6 -42.8315581 2.000 7 -42.4950574 2.000 8 -42.0892239 2.000 9 -41.7211768 2.000 10 -41.4798065 2.000 11 -39.1642743 2.000 12 -38.7272567 2.000 13 -38.2549276 2.000 14 -36.3736517 2.000 15 -34.4397301 1.692 16 -33.2435810 0.000 17 -32.3284713 0.000 18 -31.1845267 0.000 19 -7.5244440 0.000 20 0.1188943 0.000 21 5.2480963 0.000 22 13.1192303 0.000 23 16.8889490 0.000 24 20.4171528 0.000 25 24.1596134 0.000 26 27.6891701 0.000 27 31.1192250 0.000 28 35.9381472 0.000 29 43.1874054 0.000 30 46.1820122 0.000 K POINT: 5 0.285714 0.164957 0.000000 0.122449 1 -50.8233943 2.000 2 -46.4404660 2.000 3 -45.8314873 2.000 4 -44.4934779 2.000 5 -44.3845861 2.000 6 -43.0802619 2.000 7 -42.7808448 2.000 8 -42.0732624 2.000 9 -41.8086901 2.000 10 -41.6460398 2.000 11 -41.5876861 2.000 12 -41.2559177 2.000 13 -39.2579993 2.000 14 -36.5007222 2.000 15 -34.5498797 1.904 16 -34.3316315 1.222 17 -33.7636736 0.004 18 -31.9504735 0.000 19 -8.4285045 0.000 20 3.8812468 0.000 21 5.2835727 0.000 22 11.2136956 0.000 23 15.3739248 0.000 24 20.4028637 0.000 25 22.6241706 0.000 26 27.0650392 0.000 27 31.0293504 0.000 28 38.3545602 0.000 29 41.1514742 0.000 30 44.1114988 0.000 K POINT: 6 0.285714 0.000000 0.000000 0.122449 1 -51.2784711 2.000 2 -46.4015666 2.000 3 -45.8343701 2.000 4 -44.9233409 2.000 5 -44.8063557 2.000 6 -43.3209298 2.000 7 -43.1964643 2.000 8 -42.1921508 2.000 9 -42.0844806 2.000 10 -41.8809498 2.000 11 -41.5519556 2.000 12 -41.4490203 2.000 13 -39.2902740 2.000 14 -37.1256130 2.000 15 -34.8385567 1.996 16 -34.4890967 1.814 17 -33.9646956 0.043 18 -31.9600506 0.000 19 -9.1664547 0.000 20 -0.2247812 0.000 21 5.9537958 0.000 22 11.1787561 0.000 23 13.8057103 0.000 24 21.3483745 0.000 25 25.2837222 0.000 26 29.6842250 0.000 27 33.4938789 0.000 28 39.2372622 0.000 29 43.6473719 0.000 30 54.6955566 0.000 K POINT: 7 0.142857 0.082479 0.000000 0.122449 1 -52.3175043 2.000 2 -47.5474505 2.000 3 -46.7909266 2.000 4 -44.7236500 2.000 5 -44.6784124 2.000 6 -44.1766323 2.000 7 -44.0417733 2.000 8 -42.4143771 2.000 9 -42.2077147 2.000 10 -42.1624670 2.000 11 -41.9172694 2.000 12 -41.8506839 2.000 13 -40.3100430 2.000 14 -37.0838848 2.000 15 -36.2788303 2.000 16 -34.6129045 1.952 17 -34.3835358 1.483 18 -32.3729606 0.000 19 -10.1265596 0.000 20 1.8328790 0.000 21 7.5041030 0.000 22 13.4664483 0.000 23 17.6934953 0.000 24 22.9085208 0.000 25 24.2438652 0.000 26 27.8671254 0.000 27 36.9690144 0.000 28 39.0145509 0.000 29 41.9606520 0.000 30 52.8837873 0.000 K POINT: 8 0.000000 0.000000 0.000000 0.020408 1 -52.7959641 2.000 2 -48.2122310 2.000 3 -47.4201073 2.000 4 -44.7827387 2.000 5 -44.7763302 2.000 6 -44.6557625 2.000 7 -44.6462189 2.000 8 -42.3919662 2.000 9 -42.3247510 2.000 10 -42.3071155 2.000 11 -41.8753784 2.000 12 -41.8570693 2.000 13 -41.1071853 2.000 14 -37.1508441 2.000 15 -37.1487204 2.000 16 -34.7239435 1.987 17 -34.7095170 1.984 18 -32.1225736 0.000 19 -10.2783928 0.000 20 6.5639397 0.000 21 11.7925333 0.000 22 13.3009490 0.000 23 15.9023851 0.000 24 19.6770454 0.000 25 21.9184351 0.000 26 25.9841107 0.000 27 30.5810343 0.000 28 36.9307001 0.000 29 43.1588270 0.000 30 51.6700361 0.000 CHEMICAL POTENTIAL = -34.2927779929 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 30.000000 IN R-SPACE = 30.000000 (F+E2+X-V) TOTAL ENERGY = -81.76637547 A.U. (F) ELECTRONIC FREE ENERGY = -46.15266586 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -40.01811064 A.U. (S) ESELF = 99.73556614 A.U. (R) ESR = 0.00326960 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.21719068 A.U. (V) EXCHANGE-CORRELATION POTEN. = -18.62159171 A.U. ==------------------------------------------------------------== == NFI= 1 ETOT= -81.766375 TCPU= 6.18 == == DRHOMAX= 5.336E-02 DETOT= 0.000E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.917E-06 1.084E-08 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.807E-06 9.177E-09 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.518E-06 6.852E-09 6.00 0.48 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.692E-06 5.059E-09 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.570E-06 3.739E-09 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.891E-06 3.420E-09 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.764E-06 2.223E-09 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.008E-06 2.259E-09 6.00 0.47 ==------------------------------------------------------------== == NFI= 2 ETOT= -81.509186 TCPU= 5.99 == == DRHOMAX= 4.515E-02 DETOT= 2.572E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.773E-06 2.140E-09 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.441E-06 1.792E-09 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.048E-06 1.285E-09 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.840E-07 6.344E-10 6.00 0.48 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.065E-06 4.271E-10 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.905E-07 2.666E-10 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.325E-07 2.628E-10 6.00 0.46 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.967E-07 3.515E-10 6.00 0.47 ==------------------------------------------------------------== == NFI= 3 ETOT= -79.924137 TCPU= 5.96 == == DRHOMAX= 3.945E-02 DETOT= 1.585E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.480E-07 3.910E-09 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.997E-07 3.271E-09 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.867E-07 1.949E-09 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.517E-07 3.077E-09 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.281E-07 1.416E-09 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.078E-07 5.874E-10 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.131E-07 5.401E-10 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.916E-07 4.687E-10 6.00 0.47 ==------------------------------------------------------------== == NFI= 4 ETOT= -79.291483 TCPU= 5.97 == == DRHOMAX= 3.122E-02 DETOT= 6.327E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.706E-07 1.013E-09 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.873E-07 8.911E-10 6.00 0.48 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.610E-07 8.144E-10 6.00 0.46 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.043E-07 4.495E-10 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.838E-07 2.564E-10 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.575E-07 2.726E-10 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.468E-07 1.611E-10 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.891E-07 1.169E-10 6.00 0.47 ==------------------------------------------------------------== == NFI= 5 ETOT= -79.375083 TCPU= 5.97 == == DRHOMAX= 2.720E-02 DETOT= -8.360E-02 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.784E-07 2.116E-10 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.970E-07 1.661E-10 6.00 0.48 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.573E-07 1.443E-10 6.00 0.48 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.604E-07 1.199E-10 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.769E-07 5.552E-11 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.323E-07 3.494E-11 6.00 0.48 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.555E-07 2.406E-11 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.506E-07 1.793E-11 6.00 0.48 ==------------------------------------------------------------== == NFI= 6 ETOT= -78.967626 TCPU= 6.01 == == DRHOMAX= 2.459E-02 DETOT= 4.075E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.043E-07 8.896E-11 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.209E-07 6.507E-11 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.089E-07 5.298E-11 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.096E-08 4.724E-11 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.073E-07 2.555E-11 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.125E-07 1.137E-11 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.430E-07 7.466E-12 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.831E-07 7.779E-12 6.00 0.47 ==------------------------------------------------------------== == NFI= 7 ETOT= -78.898750 TCPU= 5.98 == == DRHOMAX= 2.191E-02 DETOT= 6.888E-02 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.364E-07 1.486E-11 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.112E-07 1.677E-11 6.00 0.48 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.666E-07 1.016E-11 6.00 0.48 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.103E-07 7.589E-12 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.482E-07 3.409E-12 6.00 0.46 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.324E-07 1.815E-12 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.145E-07 7.306E-13 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.041E-07 4.061E-13 6.00 0.47 ==------------------------------------------------------------== == NFI= 8 ETOT= -78.898320 TCPU= 5.99 == == DRHOMAX= 1.769E-02 DETOT= 4.302E-04 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.308E-08 2.312E-12 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.706E-08 1.516E-12 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.887E-08 1.419E-12 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.754E-08 1.244E-12 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.902E-08 6.021E-13 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.226E-07 5.241E-13 6.00 0.46 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.724E-07 5.493E-13 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.012E-06 3.757E-13 6.00 0.47 ==------------------------------------------------------------== == NFI= 9 ETOT= -78.891282 TCPU= 5.97 == == DRHOMAX= 1.539E-02 DETOT= 7.039E-03 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.068E-07 1.837E-12 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.829E-08 2.150E-12 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.362E-08 2.124E-12 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.116E-08 1.773E-12 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.767E-08 1.457E-12 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.873E-07 1.185E-12 6.00 0.48 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.060E-07 8.669E-13 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.520E-07 7.534E-13 6.00 0.47 ==------------------------------------------------------------== == NFI= 10 ETOT= -78.884815 TCPU= 5.98 == == DRHOMAX= 1.606E-02 DETOT= 6.466E-03 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.032E-08 4.404E-13 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.307E-08 4.812E-13 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.699E-08 4.463E-13 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.773E-08 5.266E-13 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.198E-08 5.578E-13 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.066E-07 3.567E-13 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.539E-07 2.604E-13 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.210E-06 2.362E-13 6.00 0.46 ==------------------------------------------------------------== == NFI= 11 ETOT= -78.882268 TCPU= 5.98 == == DRHOMAX= 1.248E-02 DETOT= 2.547E-03 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.779E-08 1.366E-12 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.291E-08 1.304E-12 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.160E-08 7.464E-13 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.097E-08 1.173E-12 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.409E-07 1.128E-12 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.529E-07 8.630E-13 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.066E-07 6.367E-13 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.836E-07 5.112E-13 6.00 0.46 ==------------------------------------------------------------== == NFI= 12 ETOT= -78.880568 TCPU= 5.98 == == DRHOMAX= 1.001E-02 DETOT= 1.700E-03 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.423E-08 2.522E-13 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.100E-08 2.714E-13 6.00 0.46 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.492E-08 1.301E-13 6.00 0.48 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.613E-08 1.952E-13 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.988E-08 1.747E-13 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.135E-07 9.547E-14 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.582E-08 7.127E-14 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.898E-07 6.155E-14 6.00 0.47 ==------------------------------------------------------------== == NFI= 13 ETOT= -78.880067 TCPU= 6.00 == == DRHOMAX= 5.878E-03 DETOT= 5.011E-04 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.733E-08 5.365E-14 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.302E-08 5.312E-14 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.325E-08 2.855E-14 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.727E-08 4.528E-14 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.410E-07 4.643E-14 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.756E-07 2.780E-14 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.702E-07 2.245E-14 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.044E-08 1.490E-14 6.00 0.47 ==------------------------------------------------------------== == NFI= 14 ETOT= -78.880053 TCPU= 5.96 == == DRHOMAX= 5.912E-03 DETOT= 1.344E-05 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.860E-08 2.111E-14 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.175E-09 3.012E-14 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.942E-08 1.397E-14 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.856E-08 2.726E-14 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.170E-08 2.043E-14 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.916E-08 1.595E-14 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.713E-08 1.112E-14 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.823E-07 9.945E-15 6.00 0.47 ==------------------------------------------------------------== == NFI= 15 ETOT= -78.880077 TCPU= 5.97 == == DRHOMAX= 3.586E-03 DETOT= -2.362E-05 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.842E-08 2.722E-15 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.658E-08 2.208E-15 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.790E-08 2.618E-15 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.164E-08 2.377E-15 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.113E-07 2.507E-15 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 9.364E-08 2.272E-15 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.081E-07 2.294E-15 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.496E-08 1.574E-15 6.00 0.47 ==------------------------------------------------------------== == NFI= 16 ETOT= -78.880082 TCPU= 5.95 == == DRHOMAX= 1.999E-03 DETOT= -5.505E-06 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.542E-08 6.559E-16 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.301E-09 5.057E-16 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.651E-08 5.861E-16 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.957E-08 8.618E-16 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.514E-08 6.668E-16 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.344E-08 1.110E-15 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.030E-08 7.369E-16 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.124E-07 5.002E-16 6.00 0.47 ==------------------------------------------------------------== == NFI= 17 ETOT= -78.880083 TCPU= 5.98 == == DRHOMAX= 1.511E-03 DETOT= -6.819E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.805E-08 5.860E-17 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.542E-08 5.793E-17 6.00 0.48 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.218E-08 5.819E-17 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.979E-08 9.667E-17 6.00 0.48 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.738E-07 9.731E-17 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.780E-08 8.876E-17 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.959E-08 6.560E-17 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.737E-08 3.828E-17 6.00 0.47 ==------------------------------------------------------------== == NFI= 18 ETOT= -78.880084 TCPU= 5.99 == == DRHOMAX= 1.293E-03 DETOT= -4.701E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.102E-08 5.906E-17 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.357E-09 5.546E-17 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.130E-08 6.066E-17 6.00 0.48 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.453E-08 8.969E-17 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.967E-08 6.246E-17 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.329E-08 8.511E-17 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.165E-08 4.471E-17 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.134E-08 2.809E-17 6.00 0.47 ==------------------------------------------------------------== == NFI= 19 ETOT= -78.880085 TCPU= 5.99 == == DRHOMAX= 1.520E-03 DETOT= -9.999E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.885E-08 5.043E-17 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.505E-08 4.650E-17 6.00 0.61 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.15 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.330E-08 5.003E-17 6.00 0.54 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.14 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.441E-08 5.849E-17 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.150E-07 4.697E-17 6.00 0.54 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.116E-08 3.853E-17 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.821E-08 2.356E-17 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.511E-09 1.873E-17 6.00 0.48 ==------------------------------------------------------------== == NFI= 20 ETOT= -78.880085 TCPU= 6.48 == == DRHOMAX= 6.860E-04 DETOT= -4.714E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.988E-09 7.431E-18 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.441E-09 6.661E-18 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.750E-09 7.349E-18 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.232E-08 1.232E-17 6.00 0.48 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.189E-08 7.411E-18 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.192E-08 1.033E-17 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.891E-09 4.645E-18 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.588E-08 3.290E-18 6.00 0.47 ==------------------------------------------------------------== == NFI= 21 ETOT= -78.880085 TCPU= 6.00 == == DRHOMAX= 6.058E-04 DETOT= -7.202E-08 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.751E-08 3.650E-18 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.528E-08 2.288E-18 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.716E-08 1.804E-18 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.415E-07 7.152E-18 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.002E-08 4.400E-18 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.664E-08 4.219E-18 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.108E-08 2.096E-18 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.199E-09 1.489E-18 6.00 0.47 ==------------------------------------------------------------== == NFI= 22 ETOT= -78.880085 TCPU= 6.01 == == DRHOMAX= 5.655E-04 DETOT= -1.365E-07 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.787E-09 1.908E-18 6.00 0.46 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.454E-09 1.365E-18 6.00 0.48 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 3 9.835E-09 6.100E-19 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.655E-08 1.760E-18 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.440E-09 1.204E-18 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.275E-08 1.574E-18 6.00 0.48 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 1 1.305E-09 7.259E-19 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 2 6.405E-09 5.352E-19 6.00 0.47 ==------------------------------------------------------------== == NFI= 23 ETOT= -78.880085 TCPU= 5.99 == == DRHOMAX= 3.157E-04 DETOT= -1.347E-08 THL= 0.000E+00 == ==------------------------------------------------------------== ================================================================ == END OF FORCES INITIALIZATION == ================================================================ CPU TIME FOR INITIALIZATION 140.77 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 30.000000 IN R-SPACE = 30.000000 (F+E2+X-V) TOTAL ENERGY = -78.88008533 A.U. (F) ELECTRONIC FREE ENERGY = -7.57950725 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -75.40692687 A.U. (S) ESELF = 99.73556614 A.U. (R) ESR = 0.00326960 A.U. (X) EXCHANGE-CORRELATION ENERGY = -13.30192950 A.U. (V) EXCHANGE-CORRELATION POTEN. = -17.40827829 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 Pt 0.0000 0.0000 0.0000 0.000E+00 0.000E+00 -0.401E-02 2 Pt 0.0000 3.0396 4.2987 0.000E+00 0.000E+00 0.000E+00 3 Pt 2.6324 1.5198 8.5974 0.000E+00 0.000E+00 0.401E-02 **************************************************************** *** TOTAL STEP NR. 0 GEOMETRY STEP NR. 0 *** *** GNMAX= 0.000000E+00 ETOT= -78.880085 *** *** GNORM= 0.000000E+00 DETOT= -7.888E+01 *** *** CNSTR= 0.000000E+00 TCPU= 140.77 *** **************************************************************** RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 Pt 0.0000 0.0000 0.0000 0.000E+00 0.000E+00 0.401E-02 2 Pt 0.0000 3.0396 4.2987 0.000E+00 0.000E+00 0.000E+00 3 Pt 2.6324 1.5198 8.5974 0.000E+00 0.000E+00 -0.401E-02 **************************************************************** *** TOTAL STEP NR. 0 GEOMETRY STEP NR. 1 *** *** GNMAX= 4.014846E-03 ETOT= -78.880085 *** *** GNORM= 1.639054E-03 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 1.07 *** **************************************************************** THE CRYSTAL SYSTEM IS HEXAGONAL WITH 6 OPERATIONS: 1 3[ 0 0 1] 3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0] -2[ 1 1 0] THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC THE POINT GROUP OF THE CRYSTAL IS 3m(c3v) [INDEX= 9] NUMBER OF PRIMITIVE CELL: 1 SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 3 REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 24] LSCR= 21342 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 28] LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 0] LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 4] LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 20] LSCR= 21344 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 25] LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 16] LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 5] LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 26] LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 12] LSCR= 21344 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 29] LSCR= 21352 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 1] LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 6] LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 21] LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 27] LSCR= 21360 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 17] LSCR= 21344 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 30] LSCR= 21362 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 7] LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 13] LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 31] LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 8] LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 2] LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 22] LSCR= 21348 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 18] LSCR= 21354 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 14] LSCR= 21360 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 9] LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 3] LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 23] LSCR= 21346 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 19] LSCR= 21358 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 15] LSCR= 21352 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 10] LSCR= 21356 2*NHGB+IBRESET*(2*NHGB+2*IBRES= 39462 PROGRAM STOPS IN SUBROUTINE FORCES_DIAG| SCRATCH ARRAY TOO SMALL [PROC= 11] prun: ./cpmd.x (host iam300 process 30 pid 6827562) killed by signal 6 prun: ./cpmd.x (host iam296 process 12 pid 4728671) killed by signal 6 prun: ./cpmd.x (host iam293 process 3 pid 3158812) killed by signal 6 prun: ./cpmd.x (host iam294 process 7 pid 3683021) killed by signal 6 prun: ./cpmd.x (host iam298 process 20 pid 5778905) killed by signal 6 prun: ./cpmd.x (host iam295 process 11 pid 4207386) killed by signal 6 prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam300.3 prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam296.3 prun: ./cpmd.x (host iam297 process 19 pid 5254668) killed by signal 6 prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam293.3 prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam294.3 prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam298.3 prun: ./cpmd.x (host iam299 process 27 pid 6303203) killed by signal 6 prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam295.3 prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam297.3 Welcome to the Ladebug Debugger Version 68 (built Sep 16 2002 for Tru64 UNIX) ------------------ object file name: ./cpmd.x core file name: /local/core/rms/992529/core.cpmd.x.iam296.3 Welcome to the Ladebug Debugger Version 68 (built Sep 16 2002 for Tru64 UNIX) ------------------ object file name: ./cpmd.x core file name: /local/core/rms/992529/core.cpmd.x.iam293.3 Reading symbolic information ...done Core file produced from executable 'cpmd.x' prun: generating backtrace for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam299.3 Welcome to the Ladebug Debugger Version 68 (built Sep 16 2002 for Tru64 UNIX) ------------------ object file name: ./cpmd.x core file name: /local/core/rms/992529/core.cpmd.x.iam295.3 Reading symbolic information ...done Core file produced from executable 'cpmd.x' Reading symbolic information ...done Core file produced from executable 'cpmd.x' Thread 7 terminated at PC 0x3ff800da338 by signal ABRT Stack trace for thread 7 >0 0x3ff800da338 in _sigprocmask(...) in /usr/shlib/libc.so #1 0x3ff800dca20 in __sigprocmask(...) in /usr/shlib/libc.so #2 0x3ff801d2280 in abort(...) in /usr/shlib/libc.so #3 0x3ff81a2ab00 in for__signal_handler(...) in /usr/shlib/libfor.so #4 0x3ff800d9c30 in __sigtramp(...) in /usr/shlib/libc.so #5 0x3ff800ed6d8 in __kill(...) in /usr/shlib/libc.so #6 0x3ff80220090 in UnknownProcedure18FromFile10(...) in /usr/shlib/libc.so #7 0x3ff80140234 in __tis_raise(...) in /usr/shlib/libc.so #8 0x3ff801d21f8 in abort(...) in /usr/shlib/libc.so #9 0x30000020890 in MPID_Abort(comm_ptr=Info: symbol comm_ptr is defined but not allocated (optimized away) , code=Info: symbol code is defined but not allocated (optimized away) , user=0x11fffb800="0\236\242\201\377\003", str=Info: no allocation applies for symbol str at the current PC ) "adi2init.c":583 #10 0x3000001c988 in PMPI_Abort(comm=Info: no allocation applies for symbol comm at the current PC , errorcode=999) "abort.c":54 #11 0x3000001c9c8 in pmpi_abort_(...) in /usr/shlib/libmpi.so #12 0x120067770 in stopgm() "./stopgm.f":20 #13 0x120067870 in test_scr() "./stopgm.f":38 #14 0x1203a9b80 in forces_diag() "./forces_diag.f":40 #15 0x120201214 in rgmopt() "./rgmopt.f":573 #16 0x1201fdb64 in gmopts() "./gmopts.f":164 #17 0x12004a150 in cpmd() "./cpmd.f":126 #18 0x120049c20 in cpmd_stuttgart() "./cpmd.f":3 #19 0x1204a07fc in main() "for_main.c":203 #20 0x120049a48 in __start(...) in ./cpmd.x Stack trace for thread 6 #0 0x3ff8013bb28 in __syscall(...) in /usr/shlib/libc.so #1 0x3000101aee0 in elan3_syscall_lwp(ctx=0x4d) "syscall_dunix.c":202 #2 0x30001008468 in elan3_lwp(arg=0x140564800) "elanlib.c":100 prun: dumping elan exception state for ./cpmd.x /local/core/rms/992529/core.cpmd.x.iam295.3 edb: found elan3_exceptions struct at 3004102c7f0 edb: exceptions from './cpmd.x' corefile '/local/core/rms/992529/core.cpmd.x.iam295.3' prun: _________________________________________________________________ Express yourself instantly with MSN Messenger! Download today - it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ From knba713 at hotmail.com Mon Oct 4 15:39:20 2004 From: knba713 at hotmail.com (Xudong Tang) Date: Mon, 04 Oct 2004 09:39:20 -0400 Subject: [CPMD-list] CPMD running errors Message-ID: hi, I'm trying to simulate Pt slab relaxation with CPMD code on a terascale computing system which is a HP Alphaserver Cluster comprising 750 4-processor compute nodes. With the same input file, I got some reasonable results on normal PC. However, when I run it on this cluster with "COMPAQ-SC80" Makefile, I got some error messages which are shown below. Xudong -------------------------------------------------------------------------------------------------------------------------------------- PROGRAM CPMD STARTED AT: Sun Oct 3 21:04:28 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.7.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Oct 3 2004 -- 21:01:17 *** THE INPUT FILE IS: in.txt THIS JOB RUNS ON: iam293 THE CURRENT DIRECTORY IS: /usr/users/1/xtang/Pt111 THE TEMPORARY DIRECTORY IS: /usr/users/1/xtang/Pt111 THE PROCESS ID IS: 3158809 OPTIMIZATION OF IONIC POSITIONS FREE ENERGY FUNCTIONAL WITH TROTTER FACTORISATION A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994) PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 5000 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE COMPRESSION FACTOR IS 2 PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT STEPS STORE ELECTRONIC DENSITY IN RESTART FILE NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 5.0000E-04 LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE) MAX. FRIESNER ITERATIONS 1 MAX. KRYLOV SUBSPACE 6 MAX. KRYLOV BLOCK SIZE 10 MAX. BETA^2 1.0000E-18 ANDERSON MIXING PARAMETER: 2.0000E-01 G-SPACE ANDERSON MIXING BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01 BROYDEN CUTOFF [ECUTBROY] 2.0000E+02 BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS BROYDEN MIXING W02 1.0000E-02 ALEXANDER MIXING: 1.1000 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-03 GEOMETRY OPTIMIZATION BY QUASI-NEWTON UPDATE INITIAL HESSIAN IS UNIT MATRIX 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 327974 kBYTES *** AUTOMATIC DETERMINATION OF THE POINT GROUP: THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS: 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0] 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0] -2[ 1 1 0] THE SPACE GROUP IS NON-SYMMORPHIC, (SUM OF TRANSLATION VECTORS= 5.500000) THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10] NUMBER OF PRIMITIVE CELL: 1 THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2 INDEXES: 1 2 REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 NUMBER OF IRREDUCIBLE REPRESENTATIONS: 6 DIMENSION OF IR: 1 1 1 1 2 2 ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Pt 0.000000 0.000000 0.000000 0 2 Pt 0.000000 3.039620 4.298690 3 3 Pt 2.632388 1.519810 8.597380 3 **************************************************************** ******************* SPECIAL K-POINTS GENERATION **************** DIMENSIONS ARE: NUMBER OF ATOMS 3 K POINTS MONKHORST-PACK MESH 7 7 1 MAXIMAL NUMBER OF K POINTS 49 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): 8 NKP KX KY KZ WEIGHT 1 0.428571 -0.412393 0.000000 0.122449 2 -0.571429 0.000000 0.000000 0.122449 3 0.428571 0.247436 0.000000 0.122449 4 0.428571 0.082479 0.000000 0.244898 5 0.285714 0.164957 0.000000 0.122449 6 0.285714 0.000000 0.000000 0.122449 7 0.142857 0.082479 0.000000 0.122449 8 0.000000 0.000000 0.000000 0.020408 **************************************************************** NUMBER OF STATES: 30 NUMBER OF ELECTRONS: 30.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 1000.00000 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 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Goedecker/Hartwigsen s ? PP **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Pt 195.0900 1.2000 NO GOEDECKER S NONLOCAL * * P NONLOCAL * * D NONLOCAL * * F LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 120 614 1 30 90 1 1 1 119 616 0 30 90 1 1 2 119 617 1 30 90 1 1 3 119 619 1 30 90 1 1 4 119 619 1 30 90 1 1 5 119 618 0 30 90 1 1 6 119 618 1 30 90 1 1 7 120 621 1 30 90 0 1 8 120 617 1 30 90 1 1 9 120 620 0 30 90 1 1 10 120 616 1 30 90 1 1 11 120 618 1 30 90 1 1 12 121 614 1 30 90 1 1 13 122 619 0 30 90 1 1 14 122 617 1 30 90 1 1 15 122 619 1 30 90 1 1 16 122 618 1 30 90 1 1 17 122 620 0 30 90 1 1 18 122 614 1 30 90 1 1 19 123 613 1 30 90 1 1 20 123 617 1 30 90 1 1 21 123 618 0 30 90 1 1 22 123 619 1 30 90 1 1 23 122 619 1 30 90 0 1 24 122 619 1 30 90 1 1 25 122 612 0 29 89 1 1 26 122 617 1 30 90 1 1 27 123 614 1 30 88 1 1 28 124 611 1 32 88 1 1 29 124 612 0 32 88 1 1 30 124 612 1 32 88 1 1 31 124 614 1 32 88 1 1 G=0 COMPONENT ON PROCESSOR : 25 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES *** *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES *** *** RKPNT| THE NEW SIZE OF THE PROGRAM IS 329015 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: HEXAGONAL POINT GROUP : [HEXAGONAL] <3>m(d3d) LATTICE CONSTANT(a.u.): 5.26478 CELL DIMENSION: 5.2648 1.0000 6.5320 0.0000 0.0000 -0.5000 VOLUME(OMEGA IN BOHR^3): 825.49919 LATTICE VECTOR A1(BOHR): 5.2648 0.0000 0.0000 LATTICE VECTOR A2(BOHR): -2.6324 4.5594 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 34.3895 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1899 0.1097 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.2193 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0291 REAL SPACE MESH: 24 24 160 WAVEFUNCTION CUTOFF(RYDBERG): 50.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 200.00000 NUMBER OF PLANE WAVES PER WAVEFUNCTION 7771 NUMBER OF PLANE WAVES AT GAMMA POINT 4883 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 19731 NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 614 TROTTER FACTOR : 1.00000E-03 KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 8 NKP KX KY KZ WEIGHT NGW 1 0.42857 -0.41239 0.00000 0.12245 4952 2 -0.57143 0.00000 0.00000 0.12245 4956 3 0.42857 0.24744 0.00000 0.12245 4940 4 0.42857 0.08248 0.00000 0.24490 4951 5 0.28571 0.16496 0.00000 0.12245 4922 6 0.28571 0.00000 0.00000 0.12245 4922 7 0.14286 0.08248 0.00000 0.12245 4870 8 0.00000 0.00000 0.00000 0.02041 4883 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 331980 kBYTES *** GENERATE ATOMIC BASIS SET Pt SLATER ORBITALS 5D ALPHA= 3.8000 OCCUPATION= 9.00 6S ALPHA= 0.8452 OCCUPATION= 1.00 INITIALIZATION TIME: 0.71 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 332275 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 334061 kBYTES *** ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (18) ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (30) ATRHO| WARNING! 12 STATES ARE EQUAL TO ZERO ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS ATRHO| CHARGE(R-SPACE): 30.000000 (G-SPACE): 30.000000 ATOMWF| WARNING! RANDOMIZATION OF 12 STATES **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Pt 0.000000 0.000000 0.000000 2 Pt 0.000000 3.039620 4.298690 3 Pt 2.632388 1.519810 8.597380 **************************************************************** *** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 334282 kBYTES *** DEGREES OF FREEDOM FOR SYSTEM: 6 FIXED COORDINATES NR TYPE X Y Z 1 Pt FIX FIX FIX THE CRYSTAL SYSTEM IS HEXAGONAL WITH 12 OPERATIONS: 1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0] 2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0] -2[ 1 0 0] -2[ 1 1 0] THE SPACE GROUP IS NON-SYMMORPHIC, (SUM OF TRANSLATION VECTORS= 5.500000) THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10] NUMBER OF PRIMITIVE CELL: 1 THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 2 INDEXES: 1 2 REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Pt 0.000000 0.000000 0.000000 2 Pt 0.000000 3.039620 4.298690 3 Pt 2.632388 1.519810 8.597380 **************************************************************** ================================================================ == FORCES INITIALIZATION == ================================================================ EWALD SUM IN REAL SPACE OVER 7* 7* 7 CELLS <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.860E-06 1.820E-07 6.00 0.52 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.288E-06 1.038E-07 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.926E-06 7.900E-08 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.048E-06 1.296E-07 6.00 0.48 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.472E-06 4.891E-08 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.498E-06 7.785E-08 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.805E-06 4.509E-08 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.378E-06 4.991E-08 6.00 0.47 EIGENVALUES(EV) AND OCCUPATION: K POINT: 1 0.428571 -0.412393 0.000000 0.122449 1 -47.7236619 2.000 2 -45.7297072 2.000 3 -45.3967809 2.000 4 -43.8332891 2.000 5 -43.3088130 2.000 6 -42.6622938 2.000 7 -42.0598608 2.000 8 -41.1520002 2.000 9 -39.6304370 2.000 10 -39.4354053 2.000 11 -38.3754095 2.000 12 -35.4043591 2.000 13 -34.7257805 1.987 14 -34.3131940 1.118 15 -33.6611965 0.001 16 -31.6696207 0.000 17 -30.4279854 0.000 18 -28.0018276 0.000 19 -9.2152955 0.000 20 -2.5119537 0.000 21 1.8201087 0.000 22 10.1106571 0.000 23 14.4114524 0.000 24 18.2893938 0.000 25 20.7015329 0.000 26 26.2046935 0.000 27 28.6701220 0.000 28 33.9666535 0.000 29 38.5357594 0.000 30 49.4201610 0.000 K POINT: 2 -0.571429 0.000000 0.000000 0.122449 1 -47.8290557 2.000 2 -44.9072984 2.000 3 -44.7217768 2.000 4 -44.0298315 2.000 5 -43.4501672 2.000 6 -42.2584484 2.000 7 -42.2078453 2.000 8 -41.8396621 2.000 9 -41.6957077 2.000 10 -41.0569894 2.000 11 -36.8894462 2.000 12 -36.6739732 2.000 13 -35.1965415 2.000 14 -34.7668788 1.992 15 -34.1197111 0.237 16 -31.7544062 0.000 17 -30.8359700 0.000 18 -28.0314332 0.000 19 -5.1390412 0.000 20 2.0589262 0.000 21 5.2466981 0.000 22 9.8787485 0.000 23 17.6939415 0.000 24 18.5050071 0.000 25 28.6312190 0.000 26 31.8150030 0.000 27 35.2109468 0.000 28 37.8949842 0.000 29 46.9002807 0.000 30 51.6132175 0.000 K POINT: 3 0.428571 0.247436 0.000000 0.122449 1 -48.9567123 2.000 2 -46.3301535 2.000 3 -45.8387140 2.000 4 -44.0697483 2.000 5 -43.7082560 2.000 6 -42.6916650 2.000 7 -42.1802784 2.000 8 -41.5473422 2.000 9 -39.7948311 2.000 10 -39.6860670 2.000 11 -39.3354724 2.000 12 -38.5809616 2.000 13 -38.3181680 2.000 14 -34.3445423 1.292 15 -34.2769021 0.908 16 -32.7534428 0.000 17 -31.5640074 0.000 18 -31.2576288 0.000 19 -6.3956799 0.000 20 -0.2436550 0.000 21 8.2960973 0.000 22 10.9884599 0.000 23 17.6752499 0.000 24 21.8498273 0.000 25 23.9887582 0.000 26 29.3006655 0.000 27 34.4843352 0.000 28 39.1807481 0.000 29 43.1674511 0.000 30 48.4050383 0.000 K POINT: 4 0.428571 0.082479 0.000000 0.244898 1 -49.6066922 2.000 2 -45.7524851 2.000 3 -45.3306957 2.000 4 -44.3461863 2.000 5 -44.1849906 2.000 6 -42.8315581 2.000 7 -42.4950574 2.000 8 -42.0892239 2.000 9 -41.7211768 2.000 10 -41.4798065 2.000 11 -39.1642743 2.000 12 -38.7272567 2.000 13 -38.2549276 2.000 14 -36.3736517 2.000 15 -34.4397301 1.692 16 -33.2435810 0.000 17 -32.3284713 0.000 18 -31.1845267 0.000 19 -7.5244440 0.000 20 0.1188943 0.000 21 5.2480963 0.000 22 13.1192303 0.000 23 16.8889490 0.000 24 20.4171528 0.000 25 24.1596134 0.000 26 27.6891701 0.000 27 31.1192250 0.000 28 35.9381472 0.000 29 43.1874054 0.000 30 46.1820122 0.000 K POINT: 5 0.285714 0.164957 0.000000 0.122449 1 -50.8233943 2.000 2 -46.4404660 2.000 3 -45.8314873 2.000 4 -44.4934779 2.000 5 -44.3845861 2.000 6 -43.0802619 2.000 7 -42.7808448 2.000 8 -42.0732624 2.000 9 -41.8086901 2.000 10 -41.6460398 2.000 11 -41.5876861 2.000 12 -41.2559177 2.000 13 -39.2579993 2.000 14 -36.5007222 2.000 15 -34.5498797 1.904 16 -34.3316315 1.222 17 -33.7636736 0.004 18 -31.9504735 0.000 19 -8.4285045 0.000 20 3.8812468 0.000 21 5.2835727 0.000 22 11.2136956 0.000 23 15.3739248 0.000 24 20.4028637 0.000 25 22.6241706 0.000 26 27.0650392 0.000 27 31.0293504 0.000 28 38.3545602 0.000 29 41.1514742 0.000 30 44.1114988 0.000 K POINT: 6 0.285714 0.000000 0.000000 0.122449 1 -51.2784711 2.000 2 -46.4015666 2.000 3 -45.8343701 2.000 4 -44.9233409 2.000 5 -44.8063557 2.000 6 -43.3209298 2.000 7 -43.1964643 2.000 8 -42.1921508 2.000 9 -42.0844806 2.000 10 -41.8809498 2.000 11 -41.5519556 2.000 12 -41.4490203 2.000 13 -39.2902740 2.000 14 -37.1256130 2.000 15 -34.8385567 1.996 16 -34.4890967 1.814 17 -33.9646956 0.043 18 -31.9600506 0.000 19 -9.1664547 0.000 20 -0.2247812 0.000 21 5.9537958 0.000 22 11.1787561 0.000 23 13.8057103 0.000 24 21.3483745 0.000 25 25.2837222 0.000 26 29.6842250 0.000 27 33.4938789 0.000 28 39.2372622 0.000 29 43.6473719 0.000 30 54.6955566 0.000 K POINT: 7 0.142857 0.082479 0.000000 0.122449 1 -52.3175043 2.000 2 -47.5474505 2.000 3 -46.7909266 2.000 4 -44.7236500 2.000 5 -44.6784124 2.000 6 -44.1766323 2.000 7 -44.0417733 2.000 8 -42.4143771 2.000 9 -42.2077147 2.000 10 -42.1624670 2.000 11 -41.9172694 2.000 12 -41.8506839 2.000 13 -40.3100430 2.000 14 -37.0838848 2.000 15 -36.2788303 2.000 16 -34.6129045 1.952 17 -34.3835358 1.483 18 -32.3729606 0.000 19 -10.1265596 0.000 20 1.8328790 0.000 21 7.5041030 0.000 22 13.4664483 0.000 23 17.6934953 0.000 24 22.9085208 0.000 25 24.2438652 0.000 26 27.8671254 0.000 27 36.9690144 0.000 28 39.0145509 0.000 29 41.9606520 0.000 30 52.8837873 0.000 K POINT: 8 0.000000 0.000000 0.000000 0.020408 1 -52.7959641 2.000 2 -48.2122310 2.000 3 -47.4201073 2.000 4 -44.7827387 2.000 5 -44.7763302 2.000 6 -44.6557625 2.000 7 -44.6462189 2.000 8 -42.3919662 2.000 9 -42.3247510 2.000 10 -42.3071155 2.000 11 -41.8753784 2.000 12 -41.8570693 2.000 13 -41.1071853 2.000 14 -37.1508441 2.000 15 -37.1487204 2.000 16 -34.7239435 1.987 17 -34.7095170 1.984 18 -32.1225736 0.000 19 -10.2783928 0.000 20 6.5639397 0.000 21 11.7925333 0.000 22 13.3009490 0.000 23 15.9023851 0.000 24 19.6770454 0.000 25 21.9184351 0.000 26 25.9841107 0.000 27 30.5810343 0.000 28 36.9307001 0.000 29 43.1588270 0.000 30 51.6700361 0.000 CHEMICAL POTENTIAL = -34.2927779929 EV TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 30.000000 IN R-SPACE = 30.000000 (F+E2+X-V) TOTAL ENERGY = -81.76637547 A.U. (F) ELECTRONIC FREE ENERGY = -46.15266586 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -40.01811064 A.U. (S) ESELF = 99.73556614 A.U. (R) ESR = 0.00326960 A.U. (X) EXCHANGE-CORRELATION ENERGY = -14.21719068 A.U. (V) EXCHANGE-CORRELATION POTEN. = -18.62159171 A.U. ==------------------------------------------------------------== == NFI= 1 ETOT= -81.766375 TCPU= 6.18 == == DRHOMAX= 5.336E-02 DETOT= 0.000E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.917E-06 1.084E-08 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.807E-06 9.177E-09 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.518E-06 6.852E-09 6.00 0.48 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.692E-06 5.059E-09 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.570E-06 3.739E-09 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.891E-06 3.420E-09 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.764E-06 2.223E-09 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.008E-06 2.259E-09 6.00 0.47 ==------------------------------------------------------------== == NFI= 2 ETOT= -81.509186 TCPU= 5.99 == == DRHOMAX= 4.515E-02 DETOT= 2.572E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.773E-06 2.140E-09 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.441E-06 1.792E-09 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.048E-06 1.285E-09 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.840E-07 6.344E-10 6.00 0.48 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.065E-06 4.271E-10 6.00 0.48 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.905E-07 2.666E-10 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.325E-07 2.628E-10 6.00 0.46 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.967E-07 3.515E-10 6.00 0.47 ==------------------------------------------------------------== == NFI= 3 ETOT= -79.924137 TCPU= 5.96 == == DRHOMAX= 3.945E-02 DETOT= 1.585E+00 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.480E-07 3.910E-09 6.00 0.48 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.997E-07 3.271E-09 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.867E-07 1.949E-09 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 7.517E-07 3.077E-09 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.281E-07 1.416E-09 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.078E-07 5.874E-10 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.131E-07 5.401E-10 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 6.916E-07 4.687E-10 6.00 0.47 ==------------------------------------------------------------== == NFI= 4 ETOT= -79.291483 TCPU= 5.97 == == DRHOMAX= 3.122E-02 DETOT= 6.327E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.706E-07 1.013E-09 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.873E-07 8.911E-10 6.00 0.48 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.610E-07 8.144E-10 6.00 0.46 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.043E-07 4.495E-10 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.838E-07 2.564E-10 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.575E-07 2.726E-10 6.00 0.47 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.468E-07 1.611E-10 6.00 0.47 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.891E-07 1.169E-10 6.00 0.47 ==------------------------------------------------------------== == NFI= 5 ETOT= -79.375083 TCPU= 5.97 == == DRHOMAX= 2.720E-02 DETOT= -8.360E-02 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.784E-07 2.116E-10 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.970E-07 1.661E-10 6.00 0.48 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 4.573E-07 1.443E-10 6.00 0.48 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.604E-07 1.199E-10 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.769E-07 5.552E-11 6.00 0.47 <<6:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 2.323E-07 3.494E-11 6.00 0.48 <<7:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 3.555E-07 2.406E-11 6.00 0.48 <<8:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 5.506E-07 1.793E-11 6.00 0.48 ==------------------------------------------------------------== == NFI= 6 ETOT= -78.967626 TCPU= 6.01 == == DRHOMAX= 2.459E-02 DETOT= 4.075E-01 THL= 0.000E+00 == ==------------------------------------------------------------== <<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.043E-07 8.896E-11 6.00 0.47 <<2:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.10 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.209E-07 6.507E-11 6.00 0.47 <<3:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 1.089E-07 5.298E-11 6.00 0.47 <<4:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<< >> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.09 >> CYCLE NCONV B2MAX B2MIN #HPSI TIME 1 0 8.096E-08 4.724E-11 6.00 0.47 <<5:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<