PROGRAM CPMD STARTED AT: Wed Jan 5 14:30:29 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 *** Jan 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 4-nh3-geoopt-flat.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/03-nh3 THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/03-nh3 THE PROCESS ID IS: 22929 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * ammonia molecule. * * geometry optimization with torsion * * constraint to stay flat. * ****************************************************************************** OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 800 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 801 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: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-07 CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO GRADIENT ON IONS: 2.0000E-02 CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION ENERGY CHANGE: 5.0000E-02 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 5 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 50 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz INITIAL HESSIAN IS UNIT MATRIX 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: 5.00000E-06 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 1720/ 50320 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 N 15.005919 15.000000 15.000000 3 2 H 17.125919 15.000000 15.000000 3 3 H 13.895919 16.570000 15.000000 3 4 H 13.895919 13.430000 15.000000 3 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | nitrogen C-A + B88gx + LYPgc exchange-corr | | z = 7.00 zv = 5.00 exfact = 1.00000 | | etot = -19.28646 | | index orbital occupation energy | | 1 200 2.00 -1.35 | | 2 210 3.00 -0.52 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 499 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.50 1.10 2 | | 2 0 0.00 1.10 2 | | 3 1 -0.70 1.10 2 | | 4 1 0.20 1.10 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.4 date 10-23-2003 | ------------------------------------------------------------ | hydrogen C-A + B88gx + LYPgc exchange-corr | | z = 1.00 zv = 1.00 exfact = 1.00000 | | etot = -0.92437 | | index orbital occupation energy | | 1 100 1.00 -0.48 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | new generation scheme: | | nbeta = 1 kkbeta = 371 rcloc = 0.8000 | | ibeta l epsilon rcut iptype | | 1 0 -0.48 0.80 2 | | npf = 6 ptryc = 10.000 | | lloc = 1 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * N 14.0067 1.2000 NO VANDERBILT * * H 1.0080 1.2000 NO VANDERBILT * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 21344/ 86284 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 30.00000 CELL DIMENSION: 30.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 27000.00000 LATTICE VECTOR A1(BOHR): 30.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 30.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 30.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0333 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0333 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0333 REAL SPACE MESH: 108 108 108 WAVEFUNCTION CUTOFF(RYDBERG): 25.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 5.00) 125.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 28526 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 318742 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 60320/ 131476 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 99268/ 151224 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 104312/ 156208 kBYTES *** GENERATE ATOMIC BASIS SET N SLATER ORBITALS 2S ALPHA= 1.9237 OCCUPATION= 2.00 2P ALPHA= 1.9170 OCCUPATION= 3.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 9.81 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 104848/ 169248 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 104992/ 256960 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 106792/ 261868 kBYTES *** ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 15.005919 15.000000 15.000000 2 H 17.125919 15.000000 15.000000 3 H 13.895919 16.570000 15.000000 4 H 13.895919 13.430000 15.000000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 8 <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 2 3 4 1 0.00000 0.000000E+00 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 N 15.005919 15.000000 15.000000 2 H 17.125919 15.000000 15.000000 3 H 13.895919 16.570000 15.000000 4 H 13.895919 13.430000 15.000000 **************************************************************** DEFAULT WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-04 CPU TIME FOR INITIALIZATION 7.60 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 2.922E-02 5.866E-03 -11.363569 -1.136E+01 7.17 2 1.998E-02 3.221E-03 -11.569775 -2.062E-01 7.18 3 1.011E-02 5.361E-04 -11.670586 -1.008E-01 7.12 4 5.545E-03 3.004E-04 -11.680624 -1.004E-02 7.17 5 2.693E-03 9.694E-05 -11.682926 -2.302E-03 7.23 6 1.801E-03 5.409E-05 -11.683350 -4.245E-04 7.22 7 1.239E-03 1.992E-05 -11.683447 -9.673E-05 7.20 8 6.920E-04 1.294E-05 -11.683475 -2.822E-05 7.19 9 3.326E-04 8.543E-06 -11.683482 -6.260E-06 7.22 10 1.805E-04 3.347E-06 -11.683484 -1.920E-06 7.21 11 8.024E-05 1.739E-06 -11.683484 -4.626E-07 8.15 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0059 15.0000 15.0000 -4.070E-02 6.995E-08 -4.996E-09 2 H 17.1259 15.0000 15.0000 7.329E-02 1.288E-08 -1.403E-09 3 H 13.8959 16.5700 15.0000 -1.626E-02 -5.164E-03 1.260E-09 4 H 13.8959 13.4300 15.0000 -1.626E-02 5.164E-03 -1.024E-09 **************************************************************** *** TOTAL STEP NR. 11 GEOMETRY STEP NR. 1 *** *** GNMAX= 7.328755E-02 ETOT= -11.683484 *** *** GNORM= 2.518290E-02 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 80.07 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 1.4658E-03 1 3.392E-03 8.320E-04 -11.676148 7.336E-03 7.17 2 1.854E-03 2.551E-04 -11.687839 -1.169E-02 7.10 3 4.731E-04 1.163E-04 -11.689081 -1.242E-03 7.13 4 2.680E-04 5.151E-05 -11.689257 -1.757E-04 7.12 5 9.100E-05 1.942E-05 -11.689299 -4.208E-05 8.08 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0466 15.0000 15.0000 4.610E-03 4.408E-08 -7.220E-08 2 H 17.0526 15.0000 15.0000 4.228E-02 6.738E-08 6.391E-09 3 H 13.9122 16.5752 15.0000 -2.080E-02 8.826E-04 -1.174E-08 4 H 13.9122 13.4248 15.0000 -2.080E-02 -8.825E-04 -7.871E-09 **************************************************************** *** TOTAL STEP NR. 16 GEOMETRY STEP NR. 2 *** *** GNMAX= 4.228182E-02 [7.33E-02] ETOT= -11.689299 *** *** GNORM= 1.493278E-02 DETOT= -5.815E-03 *** *** CNSTR= 0.000000E+00 TCPU= 36.61 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 8.4564E-04 WAVEFUNCTION ENERGY TOLERANCE: 2.9075E-04 1 1.635E-03 3.343E-04 -11.689790 -4.911E-04 7.16 2 1.423E-03 1.681E-04 -11.691492 -1.702E-03 8.02 3 2.211E-04 5.011E-05 -11.691985 -4.933E-04 8.10 4 1.213E-04 1.519E-05 -11.692019 -3.387E-05 8.14 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0519 15.0000 15.0000 1.975E-02 -5.455E-07 2.639E-07 2 H 16.9940 15.0000 15.0000 1.801E-02 6.459E-08 -5.495E-08 3 H 13.9363 16.5755 15.0000 -1.709E-02 -8.088E-04 1.035E-07 4 H 13.9363 13.4245 15.0000 -1.709E-02 8.089E-04 6.447E-08 **************************************************************** *** TOTAL STEP NR. 20 GEOMETRY STEP NR. 3 *** *** GNMAX= 1.975186E-02 [5.87E-02] ETOT= -11.692019 *** *** GNORM= 1.040659E-02 DETOT= -2.720E-03 *** *** CNSTR= 1.329523E-08 TCPU= 31.43 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 3.9504E-04 WAVEFUNCTION ENERGY TOLERANCE: 1.3600E-04 1 9.875E-04 3.055E-04 -11.691665 3.535E-04 7.17 2 8.373E-04 1.180E-04 -11.693047 -1.381E-03 8.08 3 2.134E-04 5.317E-05 -11.693263 -2.163E-04 8.13 4 9.366E-05 1.944E-05 -11.693303 -4.004E-05 8.15 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0343 15.0000 15.0000 -3.824E-04 1.390E-06 -1.026E-06 2 H 16.9662 15.0000 15.0000 1.434E-02 9.362E-08 -3.093E-07 3 H 13.9575 16.5788 15.0000 -1.080E-02 -5.839E-03 -8.425E-08 4 H 13.9575 13.4212 15.0000 -1.080E-02 5.838E-03 2.356E-08 **************************************************************** *** TOTAL STEP NR. 24 GEOMETRY STEP NR. 4 *** *** GNMAX= 1.434166E-02 [2.78E-02] ETOT= -11.693303 *** *** GNORM= 6.502779E-03 DETOT= -1.284E-03 *** *** CNSTR= 3.709714E-07 TCPU= 31.53 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 2.8683E-04 WAVEFUNCTION ENERGY TOLERANCE: 6.4198E-05 1 8.539E-04 2.044E-04 -11.693192 1.109E-04 7.21 2 7.313E-04 9.060E-05 -11.693853 -6.608E-04 8.03 3 1.508E-04 2.953E-05 -11.693997 -1.446E-04 8.02 4 6.832E-05 7.935E-06 -11.694009 -1.198E-05 8.04 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0348 15.0000 15.0000 1.849E-02 -1.633E-06 1.028E-06 2 H 16.9329 15.0000 15.0000 -1.567E-03 -1.463E-07 -4.812E-08 3 H 13.9777 16.5867 15.0000 -8.054E-03 -5.711E-03 8.496E-08 4 H 13.9777 13.4133 15.0000 -8.053E-03 5.712E-03 1.505E-08 **************************************************************** *** TOTAL STEP NR. 28 GEOMETRY STEP NR. 5 *** *** GNMAX= 1.848962E-02 [3.33E-02] ETOT= -11.694009 *** *** GNORM= 6.703802E-03 DETOT= -7.065E-04 *** *** CNSTR= 3.715920E-06 TCPU= 31.31 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 2.8683E-04 WAVEFUNCTION ENERGY TOLERANCE: 3.5324E-05 1 7.338E-04 2.351E-04 -11.693437 5.720E-04 7.21 2 5.567E-04 6.287E-05 -11.694378 -9.404E-04 7.15 3 2.915E-04 2.854E-05 -11.694446 -6.826E-05 7.16 4 9.167E-05 8.488E-06 -11.694459 -1.315E-05 8.15 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0308 15.0000 15.0000 2.642E-02 -2.754E-06 -5.408E-06 2 H 16.9037 15.0000 15.0000 -1.441E-02 2.994E-07 -3.644E-07 3 H 14.0040 16.6102 15.0000 -6.318E-03 -1.756E-03 -5.906E-07 4 H 14.0040 13.3898 15.0000 -6.317E-03 1.757E-03 -5.982E-07 **************************************************************** *** TOTAL STEP NR. 32 GEOMETRY STEP NR. 6 *** *** GNMAX= 2.642118E-02 [2.92E-02] ETOT= -11.694459 *** *** GNORM= 9.091244E-03 DETOT= -4.498E-04 *** *** CNSTR= 2.694208E-05 TCPU= 29.67 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 2.8683E-04 WAVEFUNCTION ENERGY TOLERANCE: 2.2491E-05 1 1.032E-03 3.195E-04 -11.693351 1.108E-03 7.21 2 5.162E-04 9.522E-05 -11.694878 -1.527E-03 7.19 3 1.609E-04 4.969E-05 -11.695022 -1.437E-04 7.14 4 8.207E-05 2.050E-05 -11.695055 -3.283E-05 7.12 5 4.413E-05 7.050E-06 -11.695062 -6.742E-06 8.05 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0125 15.0000 15.0000 7.787E-03 9.360E-08 -1.642E-07 2 H 16.9116 15.0000 15.0000 -1.836E-03 -4.742E-08 6.589E-07 3 H 14.0188 16.6293 15.0000 -3.889E-03 -6.531E-04 2.725E-07 4 H 14.0188 13.3707 15.0000 -3.889E-03 6.533E-04 2.597E-07 **************************************************************** *** TOTAL STEP NR. 37 GEOMETRY STEP NR. 7 *** *** GNMAX= 7.786983E-03 [1.91E-02] ETOT= -11.695062 *** *** GNORM= 2.815609E-03 DETOT= -6.024E-04 *** *** CNSTR= 1.455507E-04 TCPU= 36.71 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 1.5574E-04 WAVEFUNCTION ENERGY TOLERANCE: 3.0121E-05 1 3.653E-04 1.273E-04 -11.694916 1.454E-04 7.20 2 1.497E-04 3.358E-05 -11.695162 -2.460E-04 7.19 3 8.076E-05 1.544E-05 -11.695180 -1.736E-05 7.12 4 5.666E-05 5.637E-06 -11.695184 -3.911E-06 8.05 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 15.0051 15.0000 14.9999 3.915E-03 -2.040E-07 -2.004E-05 2 H 16.9057 15.0000 15.0000 -1.427E-03 -1.057E-07 -3.046E-06 3 H 14.0297 16.6385 15.0000 -2.209E-03 -2.389E-04 -2.739E-06 4 H 14.0297 13.3615 15.0000 -2.208E-03 2.389E-04 -2.764E-06 **************************************************************** *** TOTAL STEP NR. 41 GEOMETRY STEP NR. 8 *** *** GNMAX= 3.915293E-03 [1.09E-02] ETOT= -11.695184 *** *** GNORM= 1.524459E-03 DETOT= -1.219E-04 *** *** CNSTR= 6.864782E-04 TCPU= 29.56 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 7.8306E-05 WAVEFUNCTION ENERGY TOLERANCE: 6.0965E-06 1 2.869E-04 1.012E-04 -11.695062 1.217E-04 7.20 2 1.220E-04 2.696E-05 -11.695217 -1.552E-04 7.19 3 7.515E-05 1.257E-05 -11.695228 -1.115E-05 7.18 4 5.410E-05 4.686E-06 -11.695231 -2.551E-06 8.05 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9992 15.0000 15.0003 9.924E-04 -5.823E-07 7.432E-05 2 H 16.9016 15.0000 14.9999 -8.824E-04 -5.093E-08 9.260E-06 3 H 14.0380 16.6454 14.9999 -8.918E-04 9.101E-06 8.729E-06 4 H 14.0380 13.3546 14.9999 -8.917E-04 -8.861E-06 8.788E-06 **************************************************************** *** TOTAL STEP NR. 45 GEOMETRY STEP NR. 9 *** *** GNMAX= 2.027431E-03 [8.30E-03] ETOT= -11.695231 *** *** GNORM= 8.514104E-04 DETOT= -4.720E-05 *** *** CNSTR= 1.953116E-03 TCPU= 29.62 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 4.0549E-05 WAVEFUNCTION ENERGY TOLERANCE: 2.3598E-06 1 9.174E-05 3.458E-05 -11.695219 1.223E-05 7.20 2 5.496E-05 8.930E-06 -11.695237 -1.821E-05 7.19 3 4.550E-05 4.141E-06 -11.695238 -1.185E-06 7.20 4 2.102E-05 1.736E-06 -11.695238 -2.857E-07 8.07 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9975 15.0000 15.0000 6.428E-04 3.152E-07 -1.016E-04 2 H 16.9009 15.0000 15.0000 -5.162E-04 -2.318E-08 -3.964E-06 3 H 14.0415 16.6480 15.0000 -3.817E-04 7.470E-05 -4.021E-06 4 H 14.0415 13.3520 15.0000 -3.819E-04 -7.504E-05 -4.038E-06 **************************************************************** *** TOTAL STEP NR. 49 GEOMETRY STEP NR. 10 *** *** GNMAX= 6.427992E-04 [3.46E-03] ETOT= -11.695238 *** *** GNORM= 3.025963E-04 DETOT= -7.449E-06 *** *** CNSTR= 2.181462E-04 TCPU= 29.68 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 1.2856E-05 WAVEFUNCTION ENERGY TOLERANCE: 3.7243E-07 1 7.344E-05 2.585E-05 -11.695229 9.338E-06 7.20 2 3.418E-05 6.794E-06 -11.695239 -1.005E-05 7.18 3 1.763E-05 3.276E-06 -11.695240 -7.135E-07 7.20 4 1.486E-05 1.274E-06 -11.695240 -1.613E-07 8.14 5 5.756E-06 5.433E-07 -11.695240 -2.745E-08 8.07 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9960 15.0000 15.0001 -1.089E-04 -5.132E-07 1.685E-06 2 H 16.9007 15.0000 15.0000 6.261E-06 7.838E-08 2.294E-07 3 H 14.0435 16.6495 15.0000 -4.515E-05 6.247E-05 2.226E-07 4 H 14.0435 13.3505 15.0000 -4.497E-05 -6.210E-05 2.244E-07 **************************************************************** *** TOTAL STEP NR. 54 GEOMETRY STEP NR. 11 *** *** GNMAX= 1.154979E-04 [2.09E-03] ETOT= -11.695240 *** *** GNORM= 5.868343E-05 DETOT= -1.615E-06 *** *** CNSTR= 1.138130E-04 TCPU= 37.79 *** **************************************************************** WAVEFUNCTION GRADIENT TOLERANCE: 2.3100E-06 WAVEFUNCTION ENERGY TOLERANCE: 1.0000E-07 1 2.709E-06 8.090E-07 -11.695240 -9.823E-09 7.21 2 3.417E-06 3.820E-07 -11.695240 -9.020E-09 8.12 3 1.382E-06 1.354E-07 -11.695240 -9.602E-10 8.13 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.330 H 3 0.031 (K+E1+L+N+X) TOTAL ENERGY = -11.69523984 A.U. (K) KINETIC ENERGY = 6.87051877 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.35028219 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.89115837 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.76228206 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.13085657 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.58405094 A.U. GRADIENT CORRECTION ENERGY = -0.20856612 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9960 15.0000 15.0000 -3.603E-06 4.598E-07 -7.176E-06 2 H 16.9007 15.0000 15.0000 3.788E-06 5.058E-09 6.056E-07 3 H 14.0436 16.6494 15.0000 -1.636E-05 1.573E-05 6.472E-07 4 H 14.0436 13.3506 15.0000 -1.645E-05 -1.582E-05 6.241E-07 **************************************************************** *** TOTAL STEP NR. 57 GEOMETRY STEP NR. 12 *** *** GNMAX= 3.227414E-05 [7.60E-05] ETOT= -11.695240 *** *** GNORM= 1.465079E-05 DETOT= -1.980E-08 *** *** CNSTR= 3.945012E-05 TCPU= 23.47 *** **************************************************************** ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 2 3 4 1 0.00043 4.305612E-04 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 N 14.9960 15.0000 15.0000 -3.603E-06 4.598E-07 -7.176E-06 2 H 16.9007 15.0000 15.0000 3.788E-06 5.058E-09 6.056E-07 3 H 14.0436 16.6494 15.0000 -1.636E-05 1.573E-05 6.472E-07 4 H 14.0436 13.3506 15.0000 -1.645E-05 -1.582E-05 6.241E-07 <<<<< CONSTRAINTS >>>>> FIXED STRUCTURE ELEMENTS TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE TORSION 2 3 4 1 0.00043 4.305612E-04 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 1.38237E-06 NORM = 1.35381E-07 NUCLEAR GRADIENT: MAX. COMPONENT = 1.64488E-05 NORM = 9.64461E-06 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE N 1 0.330 H 3 0.031 (K+E1+L+N+X) TOTAL ENERGY = -11.69523984 A.U. (K) KINETIC ENERGY = 6.87051877 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -8.35028219 A.U. (S) ESELF = 9.30865321 A.U. (R) ESR = 0.89115837 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -8.76228206 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.13085657 A.U. (X) EXCHANGE-CORRELATION ENERGY = -3.58405094 A.U. GRADIENT CORRECTION ENERGY = -0.20856612 A.U. <<<<< ASSUMED BONDS >>>>> 2 <--> 1 3 <--> 1 4 <--> 1 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 BONDS ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) 2 1 H N 1.90466 1.00790 3 1 H N 1.90464 1.00789 4 1 H N 1.90464 1.00789 ANGLES ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) 2 1 3 H N H 120.0034 2 1 4 H N H 120.0034 3 1 4 H N H 119.9933 **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 7112829 SCR 7112829 YLMB 2868678 YF 2590058 PSI 2590058 VR 2590058 XF 2590058 QRL 1807200 RHOE 1295029 GK 956226 ---------------------------------------------------------------- [PEAK NUMBER 116] PEAK MEMORY 27325120 = 218.6 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME NEWD 58 69.65 69.74 GCENER 58 68.23 68.19 FWFFT 349 57.96 57.90 RHOV 57 52.73 52.73 INVFFT 290 47.17 47.24 XCENER 58 46.34 46.36 S_INVFFT 233 20.57 20.48 PHASE 639 10.91 11.00 S_FWFFT 119 9.89 9.85 FFT-G/S 704 8.78 8.90 GRADEN 58 8.62 8.61 QINIT 1 7.35 7.35 RHOOFR 57 6.34 6.33 VPSI 61 5.52 5.57 VOFRHOT 58 4.49 4.61 VOFRHOB 58 4.48 4.34 EICALC 58 3.80 3.77 ODIIS 57 2.59 2.55 RNLSM1 130 2.05 2.47 NLFORCE 57 1.75 1.75 RNLSM2 20 1.19 1.39 VDBINIT 2 1.17 1.17 ATRHO 1 0.81 0.84 ---------------------------------------------------------------- TOTAL TIME 442.39 443.11 **************************************************************** CPU TIME : 0 HOURS 7 MINUTES 25.10 SECONDS ELAPSED TIME : 0 HOURS 7 MINUTES 28.82 SECONDS PROGRAM CPMD ENDED AT: Wed Jan 5 14:37:58 2005