PROGRAM CPMD STARTED AT: Mon Aug 22 15:48:54 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** May 5 2005 -- 09:05:04 *** THE INPUT FILE IS: na6_wfn.inp THIS JOB RUNS ON: c2 THE CURRENT DIRECTORY IS: /disk_xlv/people/ajubert/CPMD-3.9.2/Mo THE TEMPORARY DIRECTORY IS: /disk_xlv/people/ajubert/CPMD-3.9.2/Mo THE PROCESS ID IS: 2373351 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Isolated sodium hexamer * * wavefunction optimization * * Cubic cell - 25 A long * * PW cutoff 60 Ry * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 200 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE SIMULATED ANNEALING OF ELECTRONS WITH ANNERE 0.950000 ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: LEE, YANG & PARR [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)] GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-05 EXCHANGE ENERGY [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] PARAMETER BETA: 0.004200 CORRELATION ENERGY [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 82362 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Na 0.000000 4.724315 0.000000 3 2 Na 0.000000 -4.724315 0.000000 3 3 Na 4.100705 2.362157 0.000000 3 4 Na 4.100705 -2.362157 0.000000 3 5 Na -4.100705 2.362157 0.000000 3 6 Na -4.100705 -2.362157 0.000000 3 **************************************************************** NUMBER OF STATES: 27 NUMBER OF ELECTRONS: 54.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> > SODIUM BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) > >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Na 22.9898 1.2000 NO GOEDECKER S NONLOCAL * * P LOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 65165 521413 32 1550 6214 3 1 1 65161 521425 32 1550 6214 4 1 2 65165 521407 32 1550 6214 3 1 3 65171 521439 32 1550 6214 3 1 4 65165 521427 32 1550 6214 4 1 5 65161 521442 32 1550 6216 3 1 6 65163 521345 32 1549 6215 4 1 7 65172 521438 32 1552 6216 3 1 G=0 COMPONENT ON PROCESSOR : 6 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 107069 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 117489 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 47.24315 CELL DIMENSION: 47.2431 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 105442.70370 LATTICE VECTOR A1(BOHR): 47.2431 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 47.2431 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 47.2431 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0212 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0212 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0212 REAL SPACE MESH: 256 256 256 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 521323 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 4171336 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 131022 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 200753 kBYTES *** GENERATE ATOMIC BASIS SET Na SLATER ORBITALS 2S ALPHA= 3.2857 OCCUPATION= 2.00 2P ALPHA= 3.4009 OCCUPATION= 6.00 3S ALPHA= 0.8359 OCCUPATION= 1.00 INITIALIZATION TIME: 82.74 SECONDS *** MDPT| THE NEW SIZE OF THE PROGRAM IS 294371 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 498515 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 535019 kBYTES *** ATRHO| CHARGE(R-SPACE): 54.000000 (G-SPACE): 54.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Na 0.000000 4.724315 0.000000 2 Na 0.000000 -4.724315 0.000000 3 Na 4.100705 2.362157 0.000000 4 Na 4.100705 -2.362157 0.000000 5 Na -4.100705 2.362157 0.000000 6 Na -4.100705 -2.362157 0.000000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 15 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Na 0.000000 4.724315 0.000000 2 Na 0.000000 -4.724315 0.000000 3 Na 4.100705 2.362157 0.000000 4 Na 4.100705 -2.362157 0.000000 5 Na -4.100705 2.362157 0.000000 6 Na -4.100705 -2.362157 0.000000 **************************************************************** CPU TIME FOR INITIALIZATION: 444.59 SECONDS ATOM COORDINATES GRADIENTS (-FORCES) 1 Na 0.0000 4.7244 0.0000 4.283E-15 1.693E-01 -4.469E-15 2 Na 0.0000 -4.7244 0.0000 1.074E-14 -1.693E-01 1.163E-14 3 Na 4.1008 2.3622 0.0000 1.525E-01 8.533E-02 1.799E-14 4 Na 4.1008 -2.3622 0.0000 1.525E-01 -8.533E-02 -2.665E-15 5 Na -4.1008 2.3622 0.0000 -1.525E-01 8.533E-02 1.332E-14 6 Na -4.1008 -2.3622 0.0000 -1.525E-01 -8.533E-02 -6.106E-15 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 54.000000 IN R-SPACE = 54.000000 (K+E1+L+N+X) TOTAL ENERGY = -268.43321730 A.U. (K) KINETIC ENERGY = 206.42376296 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -129.48653880 A.U. (S) ESELF = 161.57162356 A.U. (R) ESR = 0.00832182 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -327.05858911 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 25.18485829 A.U. (X) EXCHANGE-CORRELATION ENERGY = -43.49671064 A.U. GRADIENT CORRECTION ENERGY = -2.63506184 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 1.48981 3.7 -268.43322 -268.43313 -266.94332 0.524E-08 235.61 2 2.02798 6.0 -268.56791 -268.56777 -266.53979 0.444E-07 234.17 3 2.83671 6.4 -269.85331 -269.85315 -267.01644 0.117E-06 229.12 4 2.63633 8.4 -269.64572 -269.64552 -267.00919 0.239E-06 229.94 5 2.40259 8.9 -269.55123 -269.55102 -267.14842 0.436E-06 236.24 6 2.29392 6.8 -269.59735 -269.59719 -267.30326 0.667E-06 231.26 7 2.24274 5.5 -269.68316 -269.68303 -267.44029 0.896E-06 233.29 8 2.05711 5.9 -269.60592 -269.60578 -267.54867 0.115E-05 234.69 9 1.77047 6.9 -269.42930 -269.42913 -267.65867 0.147E-05 230.01 10 1.50311 7.9 -269.24473 -269.24455 -267.74144 0.186E-05 231.89 11 1.34671 9.2 -269.16680 -269.16658 -267.81987 0.232E-05 235.16 12 1.31321 9.8 -269.21844 -269.21821 -267.90500 0.287E-05 233.76 13 1.37180 8.8 -269.35491 -269.35470 -267.98291 0.348E-05 233.08 14 1.48409 6.5 -269.54996 -269.54981 -268.06571 0.408E-05 227.35 15 1.61058 3.8 -269.77184 -269.77175 -268.16117 0.460E-05 228.66 16 1.70993 1.6 -269.96546 -269.96542 -268.25549 0.498E-05 229.55 17 1.75187 0.6 -270.10597 -270.10596 -268.35409 0.520E-05 232.15 18 1.71388 0.4 -270.16929 -270.16928 -268.45540 0.531E-05 233.69 19 1.59228 0.7 -270.13785 -270.13783 -268.54555 0.542E-05 234.55 20 1.41628 2.2 -270.04296 -270.04291 -268.62663 0.566E-05 230.96 21 1.23621 6.6 -269.93829 -269.93813 -268.70192 0.617E-05 229.72 22 1.09311 15.1 -269.85925 -269.85889 -268.76578 0.708E-05 233.80 23 1.01380 26.0 -269.84035 -269.83973 -268.82594 0.847E-05 233.00 24 1.00600 35.0 -269.89359 -269.89276 -268.88676 0.104E-04 235.76 25 1.06154 39.4 -270.00893 -270.00800 -268.94646 0.127E-04 233.40 26 1.15971 39.5 -270.17312 -270.17218 -269.01247 0.153E-04 233.38 27 1.26328 37.2 -270.34985 -270.34897 -269.08569 0.181E-04 231.70 28 1.32925 35.3 -270.49022 -270.48938 -269.16013 0.210E-04 229.20 29 1.32762 36.2 -270.56426 -270.56341 -269.23579 0.241E-04 227.30 30 1.25074 39.7 -270.56019 -270.55925 -269.30851 0.275E-04 228.38 31 1.11632 44.4 -270.48927 -270.48822 -269.37190 0.313E-04 231.32 32 0.96446 48.5 -270.39396 -270.39281 -269.42835 0.357E-04 227.50 33 0.83822 49.6 -270.31829 -270.31712 -269.47890 0.405E-04 229.70 34 0.76636 46.1 -270.29144 -270.29034 -269.52398 0.456E-04 229.94 35 0.75662 39.2 -270.32659 -270.32565 -269.56904 0.506E-04 232.86 36 0.79728 31.3 -270.41406 -270.41332 -269.61604 0.553E-04 236.87 37 0.86477 24.5 -270.53017 -270.52959 -269.66482 0.597E-04 240.01 38 0.93206 20.4 -270.65044 -270.64995 -269.71790 0.637E-04 232.02 39 0.97387 19.7 -270.74793 -270.74746 -269.77359 0.676E-04 230.97 40 0.97386 22.7 -270.80277 -270.80223 -269.82837 0.717E-04 228.11 41 0.92876 29.9 -270.81136 -270.81065 -269.88189 0.764E-04 235.18 42 0.84825 40.9 -270.78047 -270.77950 -269.93126 0.822E-04 231.11 43 0.75309 53.8 -270.72916 -270.72788 -269.97478 0.892E-04 232.89 44 0.66564 65.6 -270.68194 -270.68038 -270.01474 0.975E-04 233.10 45 0.60280 73.5 -270.65517 -270.65343 -270.05063 0.107E-03 232.96 46 0.57802 77.0 -270.66388 -270.66205 -270.08403 0.117E-03 231.80 47 0.59407 77.4 -270.71503 -270.71320 -270.11912 0.128E-03 232.09 48 0.63867 76.4 -270.79630 -270.79448 -270.15581 0.139E-03 230.69 49 0.69272 75.4 -270.88943 -270.88764 -270.19492 0.150E-03 231.52 50 0.73263 74.7 -270.97157 -270.96980 -270.23717 0.162E-03 229.60 51 0.73736 74.3 -271.01814 -271.01638 -270.27902 0.175E-03 229.69 52 0.70264 74.1 -271.02313 -271.02137 -270.31872 0.187E-03 231.82 53 0.63879 74.3 -270.99647 -270.99470 -270.35591 0.200E-03 229.46 54 0.56215 75.1 -270.95269 -270.95091 -270.38876 0.214E-03 229.45 55 0.49284 76.6 -270.91227 -270.91045 -270.41762 0.228E-03 233.38 56 0.44776 78.5 -270.89422 -270.89236 -270.44460 0.243E-03 233.55 57 0.43290 79.8 -270.90509 -270.90320 -270.47030 0.259E-03 228.62 58 0.44532 79.9 -270.94329 -270.94139 -270.49607 0.275E-03 229.94 59 0.47637 79.3 -271.00196 -271.00008 -270.52371 0.291E-03 233.46 60 0.51192 78.4 -271.06670 -271.06484 -270.55292 0.308E-03 231.91 61 0.53717 78.2 -271.12231 -271.12045 -270.58328 0.325E-03 233.66 62 0.54241 79.5 -271.15856 -271.15667 -270.61427 0.343E-03 235.90 63 0.52419 81.9 -271.17035 -271.16841 -270.64421 0.362E-03 235.27 64 0.48601 85.1 -271.16019 -271.15817 -270.67216 0.381E-03 236.16 65 0.43764 89.6 -271.13749 -271.13536 -270.69772 0.401E-03 234.10 66 0.39099 95.8 -271.11405 -271.11178 -270.72079 0.423E-03 236.57 67 0.35570 103.1 -271.10000 -271.09755 -270.74185 0.446E-03 234.45 68 0.33748 110.6 -271.10192 -271.09929 -270.76182 0.470E-03 234.21 69 0.33755 116.8 -271.12200 -271.11923 -270.78168 0.496E-03 237.18 70 0.35211 119.9 -271.15674 -271.15390 -270.80179 0.523E-03 234.65 71 0.37421 121.1 -271.20040 -271.19752 -270.82331 0.551E-03 231.47 72 0.39469 123.1 -271.24348 -271.24056 -270.84587 0.580E-03 232.80 73 0.40438 126.3 -271.27600 -271.27300 -270.86862 0.610E-03 229.93 74 0.39792 129.1 -271.29282 -271.28975 -270.89183 0.641E-03 235.17 75 0.37388 130.7 -271.29002 -271.28692 -270.91304 0.673E-03 230.91 76 0.33817 130.8 -271.27398 -271.27087 -270.93270 0.706E-03 231.56 77 0.30024 129.6 -271.25378 -271.25070 -270.95046 0.740E-03 233.80 78 0.26955 128.4 -271.23869 -271.23564 -270.96608 0.774E-03 234.83 79 0.25343 127.9 -271.23786 -271.23482 -270.98139 0.809E-03 233.85 80 0.25245 126.8 -271.25144 -271.24843 -270.99598 0.845E-03 233.67 81 0.26403 124.5 -271.27856 -271.27560 -271.01157 0.881E-03 233.10 82 0.28054 122.1 -271.31076 -271.30787 -271.02732 0.917E-03 235.20 83 0.29552 121.3 -271.34293 -271.34005 -271.04453 0.954E-03 236.58 84 0.30165 124.2 -271.36594 -271.36299 -271.06134 0.992E-03 235.98 85 0.29666 131.9 -271.37833 -271.37520 -271.07854 0.103E-02 239.36 86 0.28026 142.6 -271.37813 -271.37474 -271.09448 0.107E-02 237.91 87 0.25698 151.6 -271.37010 -271.36650 -271.10952 0.112E-02 235.77 88 0.23185 155.8 -271.35849 -271.35478 -271.12294 0.116E-02 232.77 89 0.21116 156.1 -271.35046 -271.34675 -271.13559 0.121E-02 231.36 90 0.19796 155.6 -271.34872 -271.34503 -271.14706 0.126E-02 226.47 91 0.19433 157.0 -271.35676 -271.35303 -271.15870 0.131E-02 230.22 92 0.19794 161.1 -271.37173 -271.36790 -271.16996 0.136E-02 233.01 93 0.20684 165.8 -271.39289 -271.38895 -271.18211 0.141E-02 234.56 94 0.21547 169.2 -271.41360 -271.40958 -271.19411 0.147E-02 229.38 95 0.22142 171.4 -271.43252 -271.42845 -271.20703 0.152E-02 233.28 96 0.22026 173.9 -271.44377 -271.43964 -271.21937 0.158E-02 231.64 97 0.21222 177.8 -271.44813 -271.44391 -271.23169 0.164E-02 233.06 98 0.19750 182.6 -271.44496 -271.44062 -271.24312 0.170E-02 233.02 99 0.17963 186.0 -271.43758 -271.43316 -271.25353 0.176E-02 229.89 100 0.16277 185.5 -271.43034 -271.42593 -271.26316 0.182E-02 233.66 101 0.15020 181.6 -271.42648 -271.42216 -271.27196 0.189E-02 231.04 102 0.14502 177.1 -271.42968 -271.42548 -271.28046 0.195E-02 232.03 103 0.14647 174.5 -271.43964 -271.43550 -271.28903 0.202E-02 231.93 104 0.15285 174.9 -271.45483 -271.45067 -271.29782 0.208E-02 229.70 105 0.16085 177.2 -271.47211 -271.46790 -271.30705 0.215E-02 229.56 106 0.16622 179.6 -271.48705 -271.48278 -271.31656 0.222E-02 234.46 107 0.16673 181.4 -271.49704 -271.49273 -271.32600 0.229E-02 232.35 108 0.16133 183.3 -271.50103 -271.49667 -271.33535 0.236E-02 228.88 109 0.15063 186.4 -271.49895 -271.49453 -271.34390 0.243E-02 229.97 110 0.13783 191.0 -271.49439 -271.48986 -271.35202 0.251E-02 229.82 111 0.12544 196.5 -271.48944 -271.48477 -271.35933 0.258E-02 230.53 112 0.11620 201.7 -271.48713 -271.48234 -271.36614 0.266E-02 229.96 113 0.11182 205.8 -271.48952 -271.48463 -271.37282 0.274E-02 232.97 114 0.11159 208.9 -271.49579 -271.49083 -271.37924 0.283E-02 233.20 115 0.11440 211.3 -271.50536 -271.50034 -271.38594 0.291E-02 232.69 116 0.11841 213.4 -271.51609 -271.51102 -271.39260 0.300E-02 232.51 117 0.12204 215.2 -271.52685 -271.52173 -271.39970 0.309E-02 231.02 118 0.12290 216.4 -271.53465 -271.52951 -271.40661 0.318E-02 229.62 119 0.12047 216.9 -271.53923 -271.53408 -271.41361 0.327E-02 230.13 120 0.11462 217.1 -271.53985 -271.53469 -271.42007 0.336E-02 230.97 121 0.10685 217.2 -271.53842 -271.53326 -271.42641 0.346E-02 228.88 122 0.09818 217.4 -271.53539 -271.53023 -271.43205 0.356E-02 229.66 123 0.09062 217.7 -271.53323 -271.52806 -271.43744 0.365E-02 233.01 124 0.08518 217.9 -271.53274 -271.52757 -271.44239 0.375E-02 234.06 125 0.08306 217.9 -271.53549 -271.53032 -271.44725 0.385E-02 234.60 126 0.08423 217.8 -271.54145 -271.53627 -271.45205 0.395E-02 233.87 127 0.08786 218.2 -271.55030 -271.54512 -271.45726 0.406E-02 232.25 128 0.09117 219.1 -271.55873 -271.55353 -271.46236 0.416E-02 231.90 129 0.09271 220.8 -271.56571 -271.56047 -271.46776 0.426E-02 232.60 130 0.09122 223.3 -271.56936 -271.56405 -271.47283 0.437E-02 232.85 131 0.08757 226.5 -271.57092 -271.56554 -271.47797 0.448E-02 234.74 132 0.08187 230.2 -271.56997 -271.56450 -271.48263 0.459E-02 235.15 133 0.07548 234.0 -271.56815 -271.56259 -271.48711 0.471E-02 229.86 134 0.06928 237.6 -271.56604 -271.56040 -271.49111 0.482E-02 229.62 135 0.06494 240.7 -271.56557 -271.55986 -271.49491 0.494E-02 234.72 136 0.06308 243.2 -271.56751 -271.56173 -271.49865 0.506E-02 232.96 137 0.06346 245.2 -271.57156 -271.56573 -271.50228 0.519E-02 236.15 138 0.06544 246.7 -271.57741 -271.57155 -271.50611 0.531E-02 232.12 139 0.06755 248.1 -271.58338 -271.57749 -271.50993 0.544E-02 231.35 140 0.06893 249.3 -271.58875 -271.58283 -271.51391 0.557E-02 229.99 141 0.06838 250.4 -271.59212 -271.58617 -271.51779 0.570E-02 235.05 142 0.06601 251.3 -271.59356 -271.58759 -271.52158 0.583E-02 231.92 143 0.06226 252.1 -271.59340 -271.58741 -271.52515 0.596E-02 228.65 144 0.05801 252.7 -271.59252 -271.58652 -271.52851 0.610E-02 231.79 145 0.05421 253.0 -271.59195 -271.58594 -271.53173 0.624E-02 228.64 146 0.05096 253.0 -271.59164 -271.58563 -271.53467 0.637E-02 231.30 147 0.04883 252.9 -271.59241 -271.58641 -271.53758 0.651E-02 233.77 148 0.04784 252.8 -271.59413 -271.58812 -271.54029 0.666E-02 235.01 149 0.04817 252.9 -271.59727 -271.59126 -271.54310 0.680E-02 233.19 150 0.04950 253.5 -271.60142 -271.59540 -271.54591 0.694E-02 235.15 151 0.05103 254.4 -271.60594 -271.59989 -271.54886 0.709E-02 232.69 152 0.05172 255.8 -271.60960 -271.60352 -271.55180 0.724E-02 231.94 153 0.05104 257.7 -271.61190 -271.60578 -271.55474 0.739E-02 234.78 154 0.04869 260.1 -271.61239 -271.60621 -271.55752 0.754E-02 227.46 155 0.04533 262.7 -271.61172 -271.60548 -271.56015 0.770E-02 230.22 156 0.04174 265.4 -271.61060 -271.60430 -271.56256 0.785E-02 231.21 157 0.03870 268.3 -271.60993 -271.60355 -271.56485 0.801E-02 231.11 158 0.03671 271.0 -271.61012 -271.60369 -271.56697 0.818E-02 231.51 159 0.03604 273.4 -271.61161 -271.60512 -271.56908 0.834E-02 228.32 160 0.03638 275.4 -271.61412 -271.60758 -271.57120 0.851E-02 231.18 161 0.03732 277.1 -271.61722 -271.61064 -271.57331 0.868E-02 231.54 162 0.03832 278.4 -271.62047 -271.61385 -271.57554 0.885E-02 231.30 163 0.03868 279.3 -271.62306 -271.61642 -271.57774 0.902E-02 227.89 164 0.03816 280.1 -271.62471 -271.61805 -271.57989 0.920E-02 228.72 165 0.03680 280.9 -271.62550 -271.61883 -271.58203 0.937E-02 231.68 166 0.03476 281.6 -271.62546 -271.61877 -271.58401 0.955E-02 233.35 167 0.03242 282.3 -271.62503 -271.61833 -271.58591 0.973E-02 230.69 168 0.03027 283.4 -271.62466 -271.61793 -271.58765 0.992E-02 231.98 169 0.02873 284.5 -271.62484 -271.61808 -271.58935 0.101E-01 231.82 170 0.02784 285.6 -271.62558 -271.61879 -271.59096 0.103E-01 229.94 171 0.02760 286.9 -271.62698 -271.62017 -271.59257 0.105E-01 229.45 172 0.02783 288.3 -271.62882 -271.62197 -271.59415 0.107E-01 230.05 173 0.02843 289.9 -271.63109 -271.62421 -271.59578 0.109E-01 228.55 174 0.02898 291.6 -271.63335 -271.62642 -271.59744 0.111E-01 231.95 175 0.02911 293.4 -271.63517 -271.62820 -271.59909 0.113E-01 229.20 176 0.02852 295.6 -271.63628 -271.62926 -271.60074 0.115E-01 229.52 177 0.02718 298.1 -271.63654 -271.62946 -271.60228 0.117E-01 229.26 178 0.02546 300.5 -271.63634 -271.62921 -271.60375 0.119E-01 229.62 179 0.02374 303.1 -271.63608 -271.62888 -271.60515 0.121E-01 232.92 180 0.02223 305.7 -271.63590 -271.62864 -271.60642 0.123E-01 229.72 181 0.02117 308.3 -271.63619 -271.62887 -271.60769 0.125E-01 226.83 182 0.02058 310.6 -271.63677 -271.62940 -271.60882 0.127E-01 227.78 183 0.02076 312.5 -271.63826 -271.63083 -271.61007 0.129E-01 232.09 184 0.02132 314.4 -271.64004 -271.63257 -271.61125 0.132E-01 228.48 185 0.02200 316.2 -271.64206 -271.63454 -271.61254 0.134E-01 229.79 186 0.02224 317.8 -271.64358 -271.63603 -271.61379 0.136E-01 230.86 187 0.02188 319.2 -271.64450 -271.63692 -271.61504 0.138E-01 230.49 188 0.02094 320.6 -271.64479 -271.63717 -271.61623 0.141E-01 228.36 189 0.01972 322.1 -271.64473 -271.63708 -271.61736 0.143E-01 231.98 190 0.01844 323.5 -271.64456 -271.63687 -271.61843 0.145E-01 229.92 191 0.01736 324.8 -271.64452 -271.63680 -271.61944 0.148E-01 228.77 192 0.01659 326.1 -271.64475 -271.63700 -271.62041 0.150E-01 229.47 193 0.01611 327.5 -271.64523 -271.63745 -271.62134 0.153E-01 229.53 194 0.01597 329.2 -271.64604 -271.63822 -271.62225 0.155E-01 229.51 195 0.01616 331.0 -271.64720 -271.63934 -271.62318 0.157E-01 234.29 196 0.01653 332.9 -271.64854 -271.64063 -271.62410 0.160E-01 231.82 197 0.01692 335.0 -271.64997 -271.64201 -271.62509 0.163E-01 231.87 198 0.01697 337.5 -271.65102 -271.64300 -271.62603 0.165E-01 232.14 199 0.01657 340.2 -271.65165 -271.64357 -271.62700 0.168E-01 236.83 200 0.01570 342.9 -271.65171 -271.64357 -271.62787 0.170E-01 233.68 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.441885 0.577426 IONIC TEMPERATURE 167.29 105.32 DENSITY FUNCTIONAL ENERGY -271.126180 0.679989 CLASSICAL ENERGY -271.122207 0.677879 CONSERVED ENERGY -270.680322 1.23024 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.412706E-02 0.486703E-02 CPU TIME 231.9543 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Na 0.000000 4.833645 0.000000 2 Na 0.000000 -4.833645 0.000000 3 Na 4.227643 2.420905 0.000000 4 Na 4.227643 -2.420905 0.000000 5 Na -4.227643 2.420905 0.000000 6 Na -4.227643 -2.420905 0.000000 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 6.87361E-03 NORM = 1.47752E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 54.000000 IN R-SPACE = 54.000000 (K+E1+L+N+X) TOTAL ENERGY = -271.65171175 A.U. (K) KINETIC ENERGY = 183.01560888 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -137.68018898 A.U. (S) ESELF = 161.57162356 A.U. (R) ESR = 0.00514527 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -298.74899869 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 22.73711721 A.U. (X) EXCHANGE-CORRELATION ENERGY = -40.97525017 A.U. GRADIENT CORRECTION ENERGY = -2.46534225 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 11941111 EIGRB 6256956 PSI 4359234 XF 4359234 YF 4359234 CATOM 3909900 C2 3518918 CM 3518918 C0 3518918 RHOE 2179617 ---------------------------------------------------------------- [PEAK NUMBER 83] PEAK MEMORY 56589298 = 452.7 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME S_INVFFT 5646 9397.62 9403.64 FFT-G/S 29072 7906.49 7914.52 FFTCOM 10297 6348.48 6351.82 S_FWFFT 2832 4531.81 4534.57 VPSI 207 3746.21 3748.39 RHOOFR 201 2993.66 2995.52 FWFFT 1010 2574.71 2576.06 INVFFT 809 2203.25 2204.31 GCENER 202 1412.52 1413.08 PHASE 1819 1141.82 1142.65 GRADEN 202 725.45 726.87 ROTATE 602 548.76 548.96 XCENER 202 419.89 420.12 OVLAP 603 392.06 392.26 VOFRHOA 202 307.54 307.61 VOFRHOB 202 274.66 274.85 GLOSUM 2050 269.76 270.02 RNLSM2 201 214.32 214.43 FORCES 201 197.70 198.19 POSUPA 200 192.42 192.57 PHFAC 201 177.31 177.88 VELUPA 400 159.68 159.70 FNONLOC 207 156.75 156.78 EICALC 202 147.61 147.94 SUMMAT 402 95.53 95.48 ---------------------------------------------------------------- TOTAL TIME 46536.01 46568.22 **************************************************************** CPU TIME : 13 HOURS 2 MINUTES 22.30 SECONDS ELAPSED TIME : 13 HOURS 3 MINUTES 7.38 SECONDS PROGRAM CPMD ENDED AT: Tue Aug 23 05:01:56 2005 ================================================================ = COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS = = SEND/RECEIVE 683947. BYTES 763. = = BROADCAST 3389. BYTES 826. = = GLOBAL SUMMATION 1179. BYTES 3070. = = GLOBAL MULTIPLICATION 0. BYTES 1. = = ALL TO ALL COMM 9731733. BYTES 10297. = = PERFORMANCE TOTAL TIME = = SEND/RECEIVE 95.228 MB/S 5.480 SEC = = BROADCAST 25.446 MB/S 0.110 SEC = = GLOBAL SUMMATION 0.027 MB/S 409.750 SEC = = GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC = = ALL TO ALL COMM 15.785 MB/S 6348.090 SEC = = SYNCHRONISATION 0.570 SEC = ================================================================