=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.0 - Mon Apr 28 15:32:33 CEST 2008 Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car, Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others =------------------------------------------------------------------------------= This run was started on: 16:10:18 28Apr2008 Serial Build Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/pseudo/O_US.van file type is 1: Vanderbilt US PP ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | oxygen PBE exchange-corr | | z = 8. zv( 1) = 6. exfact = 5.00000 | | ifpcor = 0 atomic energy = -31.58351 Ry | | index orbital occupation energy | | 1 200 2.00 -1.76 | | 2 210 4.00 -0.66 | | rinner = 0.7000 0.7000 0.7000 | | new generation scheme: | | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | | ibeta l epsilon rcut | | 1 0 -1.76 1.20 | | 2 0 -0.66 1.20 | | 3 1 -1.76 1.20 | | 4 1 -0.66 1.20 | ============================================================ Reading pseudopotential for specie # 2 from file : /home/giannozz/espresso/pseudo/H_US.van file type is 1: Vanderbilt US PP ============================================================ | pseudopotential report for atomic species: 2 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | hydrogen PBE exchange-corr | | z = 1. zv( 2) = 1. exfact = 5.00000 | | ifpcor = 0 atomic energy = -0.91772 Ry | | index orbital occupation energy | | 1 100 1.00 -0.48 | | rinner = 0.5000 | | new generation scheme: | | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | | ibeta l epsilon rcut | | 1 0 -0.48 0.80 | ============================================================ Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 100 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 4.00 Electronic fictitious mass (emass) = 350.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 2770.46 [AU] ibrav = 1 alat = 20.00000000 a1 = 20.00000000 0.00000000 0.00000000 a2 = 0.00000000 20.00000000 0.00000000 a3 = 0.00000000 0.00000000 20.00000000 b1 = 0.05000000 0.00000000 0.00000000 b2 = 0.00000000 0.05000000 0.00000000 b3 = 0.00000000 0.00000000 0.05000000 omega = 8000.00000000 Energy Cut-offs --------------- Ecutwfc = 25.0 Ry, Ecutrho = 100.0 Ry, Ecuts = 100.0 Ry Gcutwfc = 15.9 , Gcutrho = 31.8 Gcuts = 31.8 NOTA BENE: refg, mmx = 0.050000 2400 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.50E-07, max = 250 verlet algorithm for electron dynamics with friction frice = 0.1500 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electron = 8, of States = 4 Occupation numbers : 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND WANG Using Generalized Gradient Corrections with Exchange functional: PERDEW BURKE ERNZERHOF Correlation functional: PERDEW BURKE ERNZERHOF Exchange-correlation = PBE (1434) Ions Simulation Parameters -------------------------- Ions are not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.) 10.000000 10.000000 10.000000 Species 2 atoms = 2 mass = 3645.78 (a.u.), 2.00 (amu) rcmax = 0.50 (a.u.) 11.732500 9.675700 10.000000 9.675700 11.732500 10.000000 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iprsta = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 20.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 20.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 20.0000 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 1591, nstw = 397, nsts = 1591 PEs n.st n.stw n.sts n.g n.gw n.gs 1 3181 793 3181 135043 16879 135043 0 3181 793 3181 135043 16879 135043 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 64 64 64 64 64 64 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64 Local number of cell to store the grid ( nnrx ) = 262144 Number of x-y planes for each processors: nr3l = 64 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 64 64 64 64 64 64 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64 Local number of cell to store the grid ( nnrx ) = 262144 Number of x-y planes for each processors: nr3sl = 64 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 10 10 10 10 10 10 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10 Local number of cell to store the grid ( nnrx ) = 1000 unit vectors of box grid cell in real space: in reciprocal space: 3.1250 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 3.1250 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 3.1250 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 67522 67522 67522 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 67522 67522 67522 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 8440 8440 8440 Small box Mesh ngb = 243 not distributed to processors System geometry initialization ------------------------------ Scaled positions from standard input O 0.500000E+00 0.500000E+00 0.500000E+00 H 0.586625E+00 0.483785E+00 0.500000E+00 H 0.483785E+00 0.586625E+00 0.500000E+00 Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 243 1 519 3 qqq -0.2814 -0.1752 0.0000 0.0000 -0.1752 -0.1519 0.0000 0.0000 0.0000 0.0000 3.4543 -1.8676 0.0000 0.0000 -1.8676 0.9140 nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 243 2 271 1 qqq 9.4958 Common initialization Specie: 1 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 0 3 indv= 3 ang. mom= 1 4 indv= 3 ang. mom= 1 5 indv= 3 ang. mom= 1 6 indv= 4 ang. mom= 1 7 indv= 4 ang. mom= 1 8 indv= 4 ang. mom= 1 dion 1.1855 -0.0482 0.0000 0.0000 -0.0482 -0.1194 0.0000 0.0000 0.0000 0.0000 24.3757 -18.2972 0.0000 0.0000 -18.2972 13.6557 Specie: 2 1 indv= 1 ang. mom= 0 dion 3.3279 ------------------------DYNAMICS IN THE WANNIER BASIS-------------------------- DYNAMICS PARAMETERS FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 1500.0 TIME STEP USED FOR DAMPED DYNAMICS = 5.0000000 DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000 10 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24 INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO /h2o_mol.spr WANNIER CENTERS WRITTEN TO /h2o_mol.wfc SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27 ------------------------------------------------------------------------------- IBRAV SELECTED: 1 WANNIER SETUP : check G vectors and weights inw = 1: 1 0 0 1.000000 inw = 2: 0 1 0 1.000000 inw = 3: 0 0 1 1.000000 Translations to be done 3 ibrav selected: 1 1 : 1 0 0 2 : 0 1 0 3 : 0 0 1 Translation 1 for 8440 G vectors Translation 2 for 8440 G vectors Translation 3 for 8440 G vectors Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian Wave Initialization: random initial wave-functions Occupation number from init nbnd = 4 2.00 2.00 2.00 2.00 formf: eself= 30.31961 formf: vps(g=0)= -0.0002325 rhops(g=0)= -0.0007500 formf: sum_g vps(g)= -0.4490836 sum_g rhops(g)= -4.2852036 formf: vps(g=0)= -0.0000709 rhops(g=0)= -0.0001250 formf: sum_g vps(g)= -0.7398336 sum_g rhops(g)= -0.7142006 Delta V(G=0): 0.000785Ry, 0.021372eV from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 1.25829 0.0 0.0 25.44319 25.44319 25.44319 26.70148 0.0000 0.0000 0.0000 0.0000 2 15.17700 0.0 0.0 23.33716 23.33716 23.33716 38.51415 0.0000 0.0000 0.0000 0.0000 3 3.49778 0.0 0.0 21.14457 21.14457 21.14457 24.64235 0.0000 0.0000 0.0000 0.0000 4 5.21321 0.0 0.0 17.51144 17.51144 17.51144 22.72465 0.0000 0.0000 0.0000 0.0000 5 7.78105 0.0 0.0 12.22781 12.22781 12.22781 20.00886 0.0000 0.0000 0.0000 0.0000 6 10.61853 0.0 0.0 5.11692 5.11692 5.11692 15.73545 0.0000 0.0000 0.0000 0.0000 7 12.06949 0.0 0.0 -2.92099 -2.92099 -2.92099 9.14850 0.0000 0.0000 0.0000 0.0000 8 10.60587 0.0 0.0 -8.87104 -8.87104 -8.87104 1.73484 0.0000 0.0000 0.0000 0.0000 9 7.37142 0.0 0.0 -11.26294 -11.26294 -11.26294 -3.89152 0.0000 0.0000 0.0000 0.0000 10 4.55446 0.0 0.0 -11.71980 -11.71980 -11.71980 -7.16534 0.0000 0.0000 0.0000 0.0000 11 2.82583 0.0 0.0 -11.84430 -11.84430 -11.84430 -9.01847 0.0000 0.0000 0.0000 0.0000 12 2.23533 0.0 0.0 -12.31820 -12.31820 -12.31820 -10.08287 0.0000 0.0000 0.0000 0.0000 13 2.12535 0.0 0.0 -13.14270 -13.14270 -13.14270 -11.01735 0.0000 0.0000 0.0000 0.0000 14 1.88229 0.0 0.0 -14.02649 -14.02649 -14.02649 -12.14420 0.0000 0.0000 0.0000 0.0000 15 1.52290 0.0 0.0 -14.73330 -14.73330 -14.73330 -13.21041 0.0000 0.0000 0.0000 0.0000 16 1.18944 0.0 0.0 -15.20365 -15.20365 -15.20365 -14.01421 0.0000 0.0000 0.0000 0.0000 17 0.94438 0.0 0.0 -15.49497 -15.49497 -15.49497 -14.55059 0.0000 0.0000 0.0000 0.0000 18 0.80024 0.0 0.0 -15.69271 -15.69271 -15.69271 -14.89247 0.0000 0.0000 0.0000 0.0000 19 0.73833 0.0 0.0 -15.85982 -15.85982 -15.85982 -15.12149 0.0000 0.0000 0.0000 0.0000 20 0.72165 0.0 0.0 -16.02451 -16.02451 -16.02451 -15.30287 0.0000 0.0000 0.0000 0.0000 21 0.69948 0.0 0.0 -16.18980 -16.18980 -16.18980 -15.49033 0.0000 0.0000 0.0000 0.0000 22 0.62064 0.0 0.0 -16.34849 -16.34849 -16.34849 -15.72786 0.0000 0.0000 0.0000 0.0000 23 0.48480 0.0 0.0 -16.49381 -16.49381 -16.49381 -16.00901 0.0000 0.0000 0.0000 0.0000 24 0.34951 0.0 0.0 -16.62277 -16.62277 -16.62277 -16.27326 0.0000 0.0000 0.0000 0.0000 25 0.26224 0.0 0.0 -16.73507 -16.73507 -16.73507 -16.47283 0.0000 0.0000 0.0000 0.0000 26 0.22268 0.0 0.0 -16.83117 -16.83117 -16.83117 -16.60849 0.0000 0.0000 0.0000 0.0000 27 0.20360 0.0 0.0 -16.91158 -16.91158 -16.91158 -16.70798 0.0000 0.0000 0.0000 0.0000 28 0.18219 0.0 0.0 -16.97705 -16.97705 -16.97705 -16.79485 0.0000 0.0000 0.0000 0.0000 29 0.15210 0.0 0.0 -17.02890 -17.02890 -17.02890 -16.87680 0.0000 0.0000 0.0000 0.0000 30 0.11839 0.0 0.0 -17.06908 -17.06908 -17.06908 -16.95070 0.0000 0.0000 0.0000 0.0000 31 0.08849 0.0 0.0 -17.09985 -17.09985 -17.09985 -17.01136 0.0000 0.0000 0.0000 0.0000 32 0.06707 0.0 0.0 -17.12335 -17.12335 -17.12335 -17.05628 0.0000 0.0000 0.0000 0.0000 33 0.05499 0.0 0.0 -17.14140 -17.14140 -17.14140 -17.08640 0.0000 0.0000 0.0000 0.0000 34 0.05044 0.0 0.0 -17.15532 -17.15532 -17.15532 -17.10488 0.0000 0.0000 0.0000 0.0000 35 0.05046 0.0 0.0 -17.16609 -17.16609 -17.16609 -17.11563 0.0000 0.0000 0.0000 0.0000 36 0.05220 0.0 0.0 -17.17439 -17.17439 -17.17439 -17.12219 0.0000 0.0000 0.0000 0.0000 37 0.05361 0.0 0.0 -17.18076 -17.18076 -17.18076 -17.12714 0.0000 0.0000 0.0000 0.0000 38 0.05363 0.0 0.0 -17.18559 -17.18559 -17.18559 -17.13196 0.0000 0.0000 0.0000 0.0000 39 0.05197 0.0 0.0 -17.18921 -17.18921 -17.18921 -17.13724 0.0000 0.0000 0.0000 0.0000 40 0.04888 0.0 0.0 -17.19189 -17.19189 -17.19189 -17.14301 0.0000 0.0000 0.0000 0.0000 41 0.04476 0.0 0.0 -17.19385 -17.19385 -17.19385 -17.14909 0.0000 0.0000 0.0000 0.0000 42 0.04003 0.0 0.0 -17.19529 -17.19529 -17.19529 -17.15526 0.0000 0.0000 0.0000 0.0000 43 0.03502 0.0 0.0 -17.19636 -17.19636 -17.19636 -17.16134 0.0000 0.0000 0.0000 0.0000 44 0.02997 0.0 0.0 -17.19717 -17.19717 -17.19717 -17.16720 0.0000 0.0000 0.0000 0.0000 45 0.02509 0.0 0.0 -17.19782 -17.19782 -17.19782 -17.17273 0.0000 0.0000 0.0000 0.0000 46 0.02053 0.0 0.0 -17.19836 -17.19836 -17.19836 -17.17783 0.0000 0.0000 0.0000 0.0000 47 0.01640 0.0 0.0 -17.19879 -17.19879 -17.19879 -17.18239 0.0000 0.0000 0.0000 0.0000 48 0.01279 0.0 0.0 -17.19915 -17.19915 -17.19915 -17.18637 0.0000 0.0000 0.0000 0.0000 49 0.00972 0.0 0.0 -17.19944 -17.19944 -17.19944 -17.18972 0.0000 0.0000 0.0000 0.0000 50 0.00720 0.0 0.0 -17.19967 -17.19967 -17.19967 -17.19248 0.0000 0.0000 0.0000 0.0000 51 0.00518 0.0 0.0 -17.19985 -17.19985 -17.19985 -17.19467 0.0000 0.0000 0.0000 0.0000 52 0.00363 0.0 0.0 -17.20000 -17.20000 -17.20000 -17.19637 0.0000 0.0000 0.0000 0.0000 53 0.00246 0.0 0.0 -17.20011 -17.20011 -17.20011 -17.19765 0.0000 0.0000 0.0000 0.0000 54 0.00161 0.0 0.0 -17.20019 -17.20019 -17.20019 -17.19858 0.0000 0.0000 0.0000 0.0000 55 0.00102 0.0 0.0 -17.20026 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-17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 79 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 80 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 81 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 82 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 83 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 84 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 85 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 86 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 87 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 88 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 89 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 90 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 91 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 92 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 93 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 94 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 95 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 96 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 97 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 98 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 99 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 100 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20048 Hartree a.u. kinetic energy = 7.93847 Hartree a.u. electrostatic energy = -23.67313 Hartree a.u. esr = 0.00288 Hartree a.u. eself = 30.31961 Hartree a.u. pseudopotential energy = -1.79469 Hartree a.u. n-l pseudopotential energy = 4.56995 Hartree a.u. exchange-correlation energy = -4.24107 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -25.51 -13.63 -8.89 -7.26 Allocated memory (kb) = 87980 CELL_PARAMETERS 20.00000000 0.00000000 0.00000000 0.00000000 20.00000000 0.00000000 0.00000000 0.00000000 20.00000000 System Density [g/cm^3] : 0.0280 Center of mass square displacement (a.u.): 0.000000 ATOMIC_POSITIONS O 0.100000E+02 0.100000E+02 0.100000E+02 H 0.117325E+02 0.967570E+01 0.100000E+02 H 0.967570E+01 0.117325E+02 0.100000E+02 ATOMIC_VELOCITIES O 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 100 0.00000 0.0 0.0 -17.20048 -17.20048 -17.20048 -17.20048 0.0000 0.0000 0.0000 0.0000 writing restart file: /h2o_mol_50.save restart file written in 0.070 sec. Averaged Physical Quantities accomulated this run ekinc : 0.97257 0.97257 (AU) ekin : 8.73327 8.73327 (AU) epot : -27.52343 -27.52343 (AU) total energy : -14.45147 -14.45147 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -14.45147 -14.45147 (AU) econs : -14.45147 -14.45147 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 8000.00000 8000.00000 (AU) initialize : 1.52s CPU total_time : 47.49s CPU ( 100 calls, 0.475 s avg) formf : 0.05s CPU rhoofr : 9.68s CPU ( 101 calls, 0.096 s avg) vofrho : 32.04s CPU ( 101 calls, 0.317 s avg) dforce : 5.38s CPU ( 202 calls, 0.027 s avg) calphi : 0.10s CPU ( 101 calls, 0.001 s avg) ortho : 0.30s CPU ( 101 calls, 0.003 s avg) ortho_iter : 0.00s CPU ( 101 calls, 0.000 s avg) rsg : 0.01s CPU ( 101 calls, 0.000 s avg) rhoset : 0.01s CPU ( 101 calls, 0.000 s avg) updatc : 0.02s CPU ( 101 calls, 0.000 s avg) gram : 0.00s CPU newd : 0.09s CPU ( 101 calls, 0.001 s avg) calbec : 0.00s CPU ( 102 calls, 0.000 s avg) prefor : 0.09s CPU ( 101 calls, 0.001 s avg) strucf : 0.00s CPU rhov : 2.31s CPU ( 101 calls, 0.023 s avg) nlsm1 : 0.24s CPU ( 304 calls, 0.001 s avg) fft : 14.72s CPU ( 909 calls, 0.016 s avg) ffts : 3.29s CPU ( 202 calls, 0.016 s avg) fftw : 6.05s CPU ( 606 calls, 0.010 s avg) fftb : 0.22s CPU ( 15339 calls, 0.000 s avg) CP : 49.89s CPU time, 53.25s wall time This run was terminated on: 16:11:11 28Apr2008 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Wannier functions spreads... 0.5454020 0.5452435 0.4616614 0.4616525 Wannier functions centers... 9.816397 9.816372 9.505523 9.811334 9.811391 10.489287 9.885149 10.951626 10.002261 10.951626 9.885121 10.002329