=------------------------------------------------------------------------------= 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: 16:34:51 28Apr2008 Serial Build Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'NONE', ignored Warning: card / ignored Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/pseudo/O.pz-rrkjus.UPF file type is 20: UPF Reading pseudopotential for specie # 2 from file : /home/giannozz/espresso/pseudo/Mg.pz-n-vbc.UPF file type is 20: UPF Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 20 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 10.00 Electronic fictitious mass (emass) = 250.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 8865.47 [AU] ibrav = 1 alat = 15.91200000 a1 = 15.91200000 0.00000000 0.00000000 a2 = 0.00000000 15.91200000 0.00000000 a3 = 0.00000000 0.00000000 15.91200000 b1 = 0.06284565 0.00000000 0.00000000 b2 = 0.00000000 0.06284565 0.00000000 b3 = 0.00000000 0.00000000 0.06284565 omega = 4028.78703053 Energy Cut-offs --------------- Ecutwfc = 20.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 80.0 Ry Gcutwfc = 11.3 , Gcutrho = 32.0 Gcuts = 22.7 NOTA BENE: refg, mmx = 0.050000 3840 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30 verlet algorithm for electron dynamics with friction frice = 0.0500 , 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 = 256, of States = 128 Occupation numbers : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND ZUNGER Exchange-correlation = SLA PZ NOGX NOGC (1100) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 192 degrees of freedom ion dynamics with fricp = 0.0000 and greasp = 1.0000 Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.) 0.066300 0.066300 4.044300 4.044300 4.044300 4.044300 4.044300 0.066300 8.022300 0.066300 4.044300 8.022300 0.066300 0.066300 12.000300 4.044300 4.044300 12.000300 4.044300 0.066300 15.978300 0.066300 4.044300 15.978300 0.066300 8.022300 4.044300 4.044300 12.000300 4.044300 4.044300 8.022300 8.022300 0.066300 12.000300 8.022300 0.066300 8.022300 12.000300 4.044300 12.000300 12.000300 4.044300 8.022300 15.978300 0.066300 12.000300 15.978300 8.022300 0.066300 4.044300 12.000300 4.044300 4.044300 12.000300 0.066300 8.022300 8.022300 4.044300 8.022300 8.022300 0.066300 12.000300 12.000300 4.044300 12.000300 12.000300 0.066300 15.978300 8.022300 4.044300 15.978300 8.022300 8.022300 4.044300 12.000300 12.000300 4.044300 12.000300 8.022300 8.022300 8.022300 12.000300 8.022300 8.022300 8.022300 12.000300 12.000300 12.000300 12.000300 12.000300 8.022300 15.978300 8.022300 12.000300 15.978300 Species 2 atoms = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.) 0.066300 0.066300 0.066300 4.044300 4.044300 0.066300 4.044300 0.066300 4.044300 0.066300 4.044300 4.044300 0.066300 0.066300 8.022300 4.044300 4.044300 8.022300 4.044300 0.066300 12.000300 0.066300 4.044300 12.000300 0.066300 8.022300 0.066300 4.044300 12.000300 0.066300 4.044300 8.022300 4.044300 0.066300 12.000300 4.044300 0.066300 8.022300 8.022300 4.044300 12.000300 8.022300 4.044300 8.022300 12.000300 0.066300 12.000300 12.000300 8.022300 0.066300 0.066300 12.000300 4.044300 0.066300 12.000300 0.066300 4.044300 8.022300 4.044300 4.044300 8.022300 0.066300 8.022300 12.000300 4.044300 8.022300 12.000300 0.066300 12.000300 8.022300 4.044300 12.000300 8.022300 8.022300 0.066300 12.000300 12.000300 0.066300 12.000300 8.022300 4.044300 8.022300 12.000300 4.044300 8.022300 8.022300 8.022300 12.000300 12.000300 8.022300 12.000300 8.022300 12.000300 8.022300 12.000300 12.000300 Ionic position will be re-read from restart file All atoms are allowed to move Ionic temperature is not controlled Cell Dynamics Parameters (from STDIN) ------------------------------------- Starting cell generated from CELLDM Cell parameters will be re-read from restart file Constant VOLUME Molecular dynamics cell parameters are not allowed to move ===================================== | BERRY PHASE ELECTRIC FIELD 1 ===================================== | direction = 3 | intensity = 0.00100 a.u. ===================================== Verbosity: iprsta = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 15.9120 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 15.9120 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 15.9120 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 1617, nstw = 203, nsts = 805 PEs n.st n.stw n.sts n.g n.gw n.gs 1 3233 405 1609 137929 6043 48693 0 3233 405 1609 137929 6043 48693 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nnrx ) = 373248 Number of x-y planes for each processors: nr3l = 72 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 45 45 45 45 45 45 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 Local number of cell to store the grid ( nnrx ) = 91125 Number of x-y planes for each processors: nr3sl = 45 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 30 30 30 30 30 30 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 30 30 30 Local number of cell to store the grid ( nnrx ) = 27000 unit vectors of box grid cell in real space: in reciprocal space: 6.6300 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.6300 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.6300 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 68965 68965 68965 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 24347 24347 24347 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 3022 3022 3022 Small box Mesh ngb = 4970 not distributed to processors System geometry initialization ------------------------------ Scaled positions from standard input O 0.416667E-02 0.416667E-02 0.254167E+00 O 0.254167E+00 0.254167E+00 0.254167E+00 O 0.254167E+00 0.416667E-02 0.504167E+00 O 0.416667E-02 0.254167E+00 0.504167E+00 O 0.416667E-02 0.416667E-02 0.754167E+00 O 0.254167E+00 0.254167E+00 0.754167E+00 O 0.254167E+00 0.416667E-02 0.100417E+01 O 0.416667E-02 0.254167E+00 0.100417E+01 O 0.416667E-02 0.504167E+00 0.254167E+00 O 0.254167E+00 0.754167E+00 0.254167E+00 O 0.254167E+00 0.504167E+00 0.504167E+00 O 0.416667E-02 0.754167E+00 0.504167E+00 O 0.416667E-02 0.504167E+00 0.754167E+00 O 0.254167E+00 0.754167E+00 0.754167E+00 O 0.254167E+00 0.504167E+00 0.100417E+01 O 0.416667E-02 0.754167E+00 0.100417E+01 O 0.504167E+00 0.416667E-02 0.254167E+00 O 0.754167E+00 0.254167E+00 0.254167E+00 O 0.754167E+00 0.416667E-02 0.504167E+00 O 0.504167E+00 0.254167E+00 0.504167E+00 O 0.504167E+00 0.416667E-02 0.754167E+00 O 0.754167E+00 0.254167E+00 0.754167E+00 O 0.754167E+00 0.416667E-02 0.100417E+01 O 0.504167E+00 0.254167E+00 0.100417E+01 O 0.504167E+00 0.504167E+00 0.254167E+00 O 0.754167E+00 0.754167E+00 0.254167E+00 O 0.754167E+00 0.504167E+00 0.504167E+00 O 0.504167E+00 0.754167E+00 0.504167E+00 O 0.504167E+00 0.504167E+00 0.754167E+00 O 0.754167E+00 0.754167E+00 0.754167E+00 O 0.754167E+00 0.504167E+00 0.100417E+01 O 0.504167E+00 0.754167E+00 0.100417E+01 Mg 0.416667E-02 0.416667E-02 0.416667E-02 Mg 0.254167E+00 0.254167E+00 0.416667E-02 Mg 0.254167E+00 0.416667E-02 0.254167E+00 Mg 0.416667E-02 0.254167E+00 0.254167E+00 Mg 0.416667E-02 0.416667E-02 0.504167E+00 Mg 0.254167E+00 0.254167E+00 0.504167E+00 Mg 0.254167E+00 0.416667E-02 0.754167E+00 Mg 0.416667E-02 0.254167E+00 0.754167E+00 Mg 0.416667E-02 0.504167E+00 0.416667E-02 Mg 0.254167E+00 0.754167E+00 0.416667E-02 Mg 0.254167E+00 0.504167E+00 0.254167E+00 Mg 0.416667E-02 0.754167E+00 0.254167E+00 Mg 0.416667E-02 0.504167E+00 0.504167E+00 Mg 0.254167E+00 0.754167E+00 0.504167E+00 Mg 0.254167E+00 0.504167E+00 0.754167E+00 Mg 0.416667E-02 0.754167E+00 0.754167E+00 Mg 0.504167E+00 0.416667E-02 0.416667E-02 Mg 0.754167E+00 0.254167E+00 0.416667E-02 Mg 0.754167E+00 0.416667E-02 0.254167E+00 Mg 0.504167E+00 0.254167E+00 0.254167E+00 Mg 0.504167E+00 0.416667E-02 0.504167E+00 Mg 0.754167E+00 0.254167E+00 0.504167E+00 Mg 0.754167E+00 0.416667E-02 0.754167E+00 Mg 0.504167E+00 0.254167E+00 0.754167E+00 Mg 0.504167E+00 0.504167E+00 0.416667E-02 Mg 0.754167E+00 0.754167E+00 0.416667E-02 Mg 0.754167E+00 0.504167E+00 0.254167E+00 Mg 0.504167E+00 0.754167E+00 0.254167E+00 Mg 0.504167E+00 0.504167E+00 0.504167E+00 Mg 0.754167E+00 0.754167E+00 0.504167E+00 Mg 0.754167E+00 0.504167E+00 0.754167E+00 Mg 0.504167E+00 0.754167E+00 0.754167E+00 ibrav = 1 cell parameters 15.91200 0.00000 0.00000 0.00000 15.91200 0.00000 0.00000 0.00000 15.91200 Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 4970 1 865 3 qqq -0.0987 0.4865 0.0000 0.0000 0.4865 -2.1787 0.0000 0.0000 0.0000 0.0000 0.2330 0.2950 0.0000 0.0000 0.2950 0.3737 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 0.4817 -1.2813 0.0000 0.0000 -1.2813 2.3075 0.0000 0.0000 0.0000 0.0000 0.6338 0.8752 0.0000 0.0000 0.8752 1.2039 Specie: 2 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 1 3 indv= 2 ang. mom= 1 4 indv= 2 ang. mom= 1 dion 3.2181 0.0000 0.0000 12.0575 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 reading restart file: /mgo_50.save restart file read in 0.090 sec. nprint_nfi= -2 nprint_nfi= 2 formf: eself=1021.29224 formf: vps(g=0)= -0.0002527 rhops(g=0)= -0.0014893 formf: sum_g vps(g)= 1.0836538 sum_g rhops(g)= -4.2308845 formf: vps(g=0)= 0.0012432 rhops(g=0)= -0.0004964 formf: sum_g vps(g)= 1.6241241 sum_g rhops(g)= -1.4102948 Delta V(G=0): 0.049906Ry, 1.358014eV Initial random displacement of el. coordinates Amplitude = 0.020000 Initialize Berry phase electric field #not found, gtable: 405.000000000000 #not found, gtabin: 405.000000000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3 ******** 0.0 27.4 -121.75353 -121.73721 -121.72888 332.36893 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.262498 Ionic dipole 1 1.060800 4 ******** 0.0 41.7 -532.22084 -532.20452 -532.19183 -247.84583 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.214072 Ionic dipole 1 1.105861 5 39.37112 0.0 4.3 -138.99908 -138.98291 -138.98161 -99.61050 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.057603 Ionic dipole 1 1.110277 6 ******** 0.0 19.3 -338.41362 -338.39716 -338.39129 41.84537 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.363748 Ionic dipole 1 1.092984 7 ******** 0.0 8.9 -484.96789 -484.95168 -484.94897 -361.73458 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.100734 Ionic dipole 1 1.100868 8 ******** 0.0 21.4 -221.10231 -221.08583 -221.07932 -120.96766 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.386663 Ionic dipole 1 1.099481 9 ******** 0.0 11.5 -463.67927 -463.66254 -463.65904 -191.43269 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.611830 Ionic dipole 1 1.110825 10 46.50437 0.0 13.2 -436.56730 -436.55098 -436.54696 -390.04260 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.223543 Ionic dipole 1 1.093967 11 ******** 0.0 9.3 -327.05866 -327.04220 -327.03936 -195.45104 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.423859 Ionic dipole 1 1.036924 12 ******** 0.0 17.3 -510.73047 -510.71403 -510.70876 -342.58784 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.444400 Ionic dipole 1 0.996913 13 29.07614 0.0 9.4 -419.77978 -419.76345 -419.76059 -390.68445 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.358016 Ionic dipole 1 0.979651 14 ******** 0.0 10.1 -417.88262 -417.86579 -417.86273 -289.11423 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.868829 Ionic dipole 1 0.960172 15 92.26172 0.0 9.3 -516.89817 -516.88144 -516.87860 -424.61688 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.819083 Ionic dipole 1 0.913716 16 34.60029 0.0 10.1 -431.93807 -431.92158 -431.91850 -397.31820 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.666908 Ionic dipole 1 0.829551 17 ******** 0.0 9.9 -477.49924 -477.48266 -477.47964 -373.22210 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.828772 Ionic dipole 1 0.755094 18 48.50876 0.0 6.1 -510.96635 -510.94983 -510.94796 -462.43921 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.813695 Ionic dipole 1 0.702685 19 41.06200 0.0 6.9 -458.62227 -458.63735 -458.63524 -417.57323 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 -15.724229 Ionic dipole 1 0.650587 20 74.14651 0.0 6.2 -509.38649 -509.40125 -509.39936 -435.25285 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 -15.342691 Ionic dipole 1 0.582394 21 28.02337 0.0 7.5 -507.03551 -507.05024 -507.04798 -479.02461 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 -15.219003 Ionic dipole 1 0.482692 * Physical Quantities at step: 22 total energy = -486.58027 Hartree a.u. kinetic energy = 291.56641 Hartree a.u. electrostatic energy = -728.32071 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 1021.29224 Hartree a.u. pseudopotential energy = -22.19572 Hartree a.u. n-l pseudopotential energy = 105.27030 Hartree a.u. exchange-correlation energy = -132.91518 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -14.61 -14.03 -13.98 -13.91 -13.89 -13.86 -13.81 -13.60 -13.57 -13.54 -13.52 -13.45 -13.44 -13.42 -13.39 -13.35 -13.34 -13.31 -13.29 -13.25 -13.23 -13.20 -13.12 -13.11 -13.03 -12.97 -12.96 -12.90 -12.86 -12.82 -12.75 -12.72 -0.42 -0.40 -0.35 -0.32 -0.02 0.02 0.10 0.49 0.51 0.53 0.56 0.56 0.60 0.61 0.65 0.65 0.67 0.71 0.77 0.93 0.99 1.00 1.03 1.05 1.08 1.10 1.12 1.15 1.17 1.18 1.19 1.43 1.48 1.53 1.54 1.57 1.63 1.85 1.88 1.92 1.95 1.98 1.99 2.01 2.03 2.06 2.10 2.11 2.16 2.18 2.24 2.26 2.29 2.31 2.36 2.50 2.52 2.54 2.57 2.58 2.63 3.00 3.02 3.04 3.09 3.11 3.11 3.12 3.15 3.18 3.20 3.22 3.23 3.26 3.27 3.29 3.31 3.33 3.34 3.36 3.38 3.39 3.41 3.41 3.42 3.43 3.46 3.47 3.48 3.49 3.54 3.56 3.58 3.86 3.89 3.91 Allocated memory (kb) = 102760 CELL_PARAMETERS 15.91200000 0.00000000 0.00000000 0.00000000 15.91200000 0.00000000 0.00000000 0.00000000 15.91200000 System Density [g/cm^3] : 0.1780 Center of mass square displacement (a.u.): 0.453232 ATOMIC_POSITIONS Mg 0.660389E-01 0.256654E-01 0.624755E-01 Mg 0.404507E+01 0.406287E+01 0.616278E-01 Mg 0.403987E+01 0.990396E-01 0.403392E+01 Mg 0.838879E-01 0.405050E+01 0.405167E+01 Mg 0.915091E-01 0.754846E-01 0.802758E+01 Mg 0.407284E+01 0.405261E+01 0.804993E+01 Mg 0.402746E+01 0.501929E-01 0.120126E+02 Mg 0.636661E-01 0.406525E+01 0.119812E+02 Mg 0.741049E-01 0.801005E+01 0.645271E-01 Mg 0.406247E+01 0.120157E+02 0.630357E-01 Mg 0.407064E+01 0.802320E+01 0.404975E+01 Mg 0.545012E-01 0.120141E+02 0.405504E+01 Mg 0.865111E-01 0.801520E+01 0.803986E+01 Mg 0.405032E+01 0.119971E+02 0.801860E+01 Mg 0.401364E+01 0.803122E+01 0.119946E+02 Mg 0.657897E-01 0.120176E+02 0.120124E+02 Mg 0.803004E+01 0.521666E-01 0.934236E-01 Mg 0.119887E+02 0.406172E+01 0.748960E-01 Mg 0.119881E+02 0.776124E-01 0.403526E+01 Mg 0.800064E+01 0.404133E+01 0.406345E+01 Mg 0.801610E+01 0.492847E-01 0.802486E+01 Mg 0.119869E+02 0.404066E+01 0.801544E+01 Mg 0.119995E+02 0.779150E-01 0.120083E+02 Mg 0.801940E+01 0.404413E+01 0.119664E+02 Mg 0.801865E+01 0.801059E+01 0.732317E-01 Mg 0.120090E+02 0.120053E+02 0.850118E-01 Mg 0.119879E+02 0.802642E+01 0.407177E+01 Mg 0.802902E+01 0.120243E+02 0.406350E+01 Mg 0.800776E+01 0.803216E+01 0.801418E+01 Mg 0.119889E+02 0.120148E+02 0.803888E+01 Mg 0.119727E+02 0.802758E+01 0.120182E+02 Mg 0.802062E+01 0.119764E+02 0.120105E+02 O 0.624022E-01 0.485161E-01 0.402869E+01 O 0.404712E+01 0.404118E+01 0.402464E+01 O 0.404328E+01 0.625856E-01 0.802501E+01 O 0.919435E-01 0.401740E+01 0.803578E+01 O 0.691829E-01 0.578024E-01 0.119932E+02 O 0.403349E+01 0.402977E+01 0.119869E+02 O 0.406493E+01 0.652587E-01 0.159974E+02 O 0.418564E-01 0.405971E+01 0.159839E+02 O 0.855375E-01 0.801666E+01 0.405397E+01 O 0.404740E+01 0.119738E+02 0.403875E+01 O 0.404069E+01 0.801563E+01 0.799143E+01 O 0.626846E-01 0.120433E+02 0.802874E+01 O 0.850875E-01 0.801270E+01 0.119718E+02 O 0.401541E+01 0.120142E+02 0.120264E+02 O 0.407870E+01 0.802314E+01 0.159316E+02 O 0.909728E-01 0.120166E+02 0.159728E+02 O 0.806165E+01 0.419888E-01 0.403454E+01 O 0.120214E+02 0.404563E+01 0.404783E+01 O 0.119871E+02 0.435655E-01 0.803704E+01 O 0.803123E+01 0.405163E+01 0.796526E+01 O 0.800297E+01 0.586275E-01 0.119822E+02 O 0.120110E+02 0.404051E+01 0.120192E+02 O 0.119789E+02 0.342947E-01 0.159622E+02 O 0.803558E+01 0.404287E+01 0.159821E+02 O 0.803293E+01 0.800660E+01 0.403544E+01 O 0.119464E+02 0.119662E+02 0.403879E+01 O 0.120041E+02 0.801791E+01 0.803697E+01 O 0.803655E+01 0.120459E+02 0.798749E+01 O 0.799222E+01 0.799937E+01 0.119682E+02 O 0.119479E+02 0.120317E+02 0.120190E+02 O 0.119938E+02 0.805264E+01 0.160021E+02 O 0.805467E+01 0.119855E+02 0.159816E+02 ATOMIC_VELOCITIES Mg -0.305461E-05 -0.102806E-03 0.127173E-04 Mg 0.310724E-04 0.945726E-04 -0.474535E-04 Mg 0.258182E-04 0.127368E-03 -0.165691E-05 Mg 0.553865E-04 0.464165E-04 0.735403E-04 Mg 0.122992E-03 0.562817E-04 0.684142E-04 Mg 0.130535E-03 0.557619E-05 0.156158E-03 Mg -0.582295E-04 -0.458851E-04 0.148423E-03 Mg -0.819937E-05 0.341428E-04 -0.561882E-05 Mg 0.480707E-04 -0.349921E-04 0.110727E-03 Mg 0.193831E-03 -0.139787E-06 0.158749E-03 Mg 0.193045E-03 0.748128E-05 -0.487704E-04 Mg -0.520424E-04 0.211364E-04 0.113756E-03 Mg 0.862722E-04 -0.522909E-04 0.346822E-04 Mg 0.608433E-04 0.422542E-04 0.261283E-04 Mg -0.140661E-03 -0.118312E-05 0.354017E-04 Mg -0.122132E-03 0.120500E-03 0.898615E-04 Mg 0.805091E-04 -0.554851E-04 0.152982E-03 Mg -0.509226E-04 0.699404E-04 0.146077E-03 Mg -0.450366E-04 0.419210E-04 0.149758E-04 Mg -0.271036E-04 -0.578848E-04 0.668898E-04 Mg -0.293825E-04 -0.382525E-04 0.520187E-04 Mg 0.545578E-05 -0.674454E-04 0.364080E-04 Mg -0.509725E-04 0.795943E-04 0.116109E-03 Mg 0.329122E-04 -0.133407E-03 -0.844921E-04 Mg 0.484340E-04 -0.524177E-04 0.881745E-04 Mg 0.531053E-04 -0.352285E-04 0.198818E-03 Mg -0.108950E-04 -0.396601E-04 0.203619E-03 Mg 0.435835E-04 0.949406E-04 0.632886E-04 Mg -0.464158E-05 0.633450E-04 -0.844134E-04 Mg -0.458045E-04 0.102042E-03 0.154498E-03 Mg -0.120402E-03 0.164157E-04 0.201310E-03 Mg -0.234437E-04 -0.628823E-04 0.146845E-03 O -0.173538E-04 -0.844996E-04 -0.884949E-04 O 0.808068E-04 0.313593E-05 -0.164958E-03 O -0.153719E-04 -0.672773E-04 -0.247530E-04 O 0.430306E-04 0.435958E-04 0.635952E-05 O 0.529380E-04 0.544257E-04 -0.107496E-03 O -0.122648E-03 -0.673664E-04 -0.336681E-04 O 0.502736E-04 0.209890E-04 -0.355115E-04 O -0.939554E-04 0.870670E-04 -0.136054E-03 O 0.838509E-04 -0.415286E-04 0.950933E-04 O 0.688004E-04 -0.155587E-03 -0.198923E-04 O -0.644731E-04 0.110636E-03 -0.274602E-03 O 0.339713E-04 0.553352E-04 -0.325032E-04 O 0.101302E-05 0.518201E-04 -0.193508E-03 O -0.262071E-04 0.503649E-04 -0.119565E-04 O 0.110903E-03 -0.246910E-04 -0.179782E-03 O -0.164296E-04 0.521498E-06 -0.153563E-03 O 0.200245E-03 -0.558496E-04 -0.934852E-04 O 0.173796E-03 0.373234E-04 -0.240780E-04 O -0.642303E-04 -0.280725E-04 -0.829919E-05 O 0.156362E-03 -0.113794E-03 -0.217837E-03 O -0.131608E-03 0.973482E-04 -0.500339E-04 O -0.107861E-03 0.110240E-03 0.691245E-04 O -0.112140E-03 -0.200308E-03 -0.152356E-03 O -0.404761E-04 0.600633E-04 -0.716473E-04 O 0.358444E-04 0.100032E-03 -0.677679E-04 O -0.171281E-03 -0.199042E-03 -0.317762E-04 O 0.155576E-04 -0.133670E-03 0.621869E-04 O -0.100742E-03 0.831535E-04 -0.203468E-03 O -0.150862E-03 -0.721145E-04 -0.193438E-03 O -0.272855E-03 0.264380E-05 0.397652E-04 O -0.696591E-04 0.131283E-03 -0.713060E-04 O 0.518194E-04 -0.100146E-03 -0.284593E-04 Forces acting on atoms (au): Mg -0.347720E-02 0.568593E-02 -0.659991E-02 Mg -0.782887E-02 -0.440153E-02 -0.199013E-02 Mg -0.798408E-03 -0.306629E-02 0.520466E-02 Mg -0.781342E-02 -0.210506E-02 -0.438225E-02 Mg -0.305106E-02 0.275323E-02 0.384377E-02 Mg -0.136219E-02 0.265297E-02 -0.152452E-02 Mg -0.339899E-02 0.492335E-02 -0.485395E-02 Mg -0.294823E-02 -0.252547E-02 0.615778E-02 Mg -0.791501E-04 -0.366715E-02 0.100091E-02 Mg -0.220045E-02 -0.261860E-02 0.266270E-02 Mg -0.658118E-02 0.364524E-03 -0.460346E-02 Mg -0.561936E-02 -0.673616E-02 -0.441652E-03 Mg -0.157846E-02 -0.180874E-02 -0.377086E-02 Mg -0.565965E-02 -0.560945E-02 -0.193421E-02 Mg 0.111533E-02 -0.898543E-02 -0.501330E-02 Mg -0.554556E-02 0.173850E-02 -0.163860E-02 Mg -0.389857E-03 -0.577908E-02 -0.258546E-02 Mg -0.365538E-02 -0.355615E-02 0.879379E-03 Mg 0.241120E-02 -0.700821E-02 -0.658010E-02 Mg 0.430104E-02 -0.300901E-02 -0.587089E-02 Mg 0.103019E-02 0.411386E-02 -0.696069E-02 Mg -0.216877E-02 -0.257811E-02 -0.821319E-02 Mg 0.467673E-03 -0.638302E-02 -0.581700E-02 Mg -0.380756E-02 -0.251007E-02 -0.413170E-02 Mg 0.673168E-02 -0.266437E-02 0.412061E-02 Mg -0.618444E-03 0.109584E-02 -0.365649E-02 Mg -0.188992E-02 -0.236950E-02 -0.198629E-02 Mg -0.465007E-02 -0.144756E-02 -0.102558E-01 Mg 0.417411E-04 -0.302922E-02 -0.320516E-02 Mg -0.395854E-03 -0.635220E-02 -0.278203E-02 Mg -0.266423E-03 0.524488E-02 0.666620E-03 Mg -0.519139E-02 0.176970E-02 -0.164427E-02 O -0.256733E-01 -0.629069E-03 -0.911397E-02 O -0.177117E-01 -0.104073E-01 0.356992E-01 O 0.681614E-02 0.122515E-01 -0.281036E-01 O 0.132773E-03 -0.504310E-03 0.949289E-02 O -0.910989E-02 0.285363E-01 -0.265592E-01 O -0.580501E-02 -0.938788E-02 0.203972E-01 O 0.219846E-02 -0.106193E-01 -0.392249E-01 O 0.527853E-01 -0.758342E-02 0.309352E-01 O -0.384604E-01 0.709262E-02 -0.163522E-01 O 0.225742E-01 0.608150E-02 -0.105324E-01 O -0.795814E-02 0.209298E-01 0.417628E-01 O 0.334637E-01 -0.213508E-01 -0.208023E-02 O -0.313984E-01 -0.179734E-01 0.171153E-01 O 0.370250E-01 0.265395E-02 -0.260000E-01 O 0.109637E-01 0.156222E-01 0.308409E-01 O -0.320313E-01 -0.236809E-02 -0.391626E-01 O -0.370746E-01 0.876217E-02 0.474921E-01 O -0.127873E-01 0.488981E-01 0.105210E-01 O 0.102211E-01 0.313907E-01 -0.231131E-02 O 0.770595E-02 0.275079E-02 -0.396254E-02 O 0.336798E-01 0.431208E-01 -0.515762E-02 O -0.359668E-01 -0.186491E-01 0.632383E-02 O -0.510462E-02 0.602229E-02 0.554702E-01 O 0.103651E-02 -0.437442E-01 0.157514E-01 O 0.583616E-02 0.273044E-01 -0.260586E-01 O 0.562909E-01 0.199407E-01 0.104943E-01 O 0.295910E-01 -0.114197E-01 0.182555E-02 O -0.531215E-02 -0.398358E-01 0.917451E-02 O -0.197945E-01 0.179979E-01 0.121019E-01 O 0.212810E-01 0.119475E-01 -0.614206E-02 O 0.112181E-01 -0.708724E-01 -0.226768E-01 O 0.624516E-02 0.119092E-01 -0.160548E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 6.35 0.4618 2 4.38 0.4467 22 41.65340 0.0 5.4 -486.58027 -486.59490 -486.59327 -444.93987 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 -15.011435 Ionic dipole 1 0.378438 writing restart file: /mgo_50.save restart file written in 0.175 sec. Averaged Physical Quantities accomulated this run ekinc : 119.18890 131.10779 (AU) ekin : 348.21817 359.49688 (AU) epot : -882.94237 -882.08244 (AU) total energy : -427.57446 -415.60409 (AU) temperature : 11.61042 12.77147 (K ) enthalpy : -377.81262 -415.59388 (AU) econs : -427.56165 -415.58999 (AU) pressure : -2.35854 0.00000 (Gpa) volume : 4028.78703 4028.78703 (AU) initialize : 2.76s CPU total_time : 126.05s CPU ( 20 calls, 6.302 s avg) formf : 0.06s CPU rhoofr : 6.65s CPU ( 20 calls, 0.332 s avg) vofrho : 4.59s CPU ( 20 calls, 0.229 s avg) dforce : 21.41s CPU ( 1280 calls, 0.017 s avg) calphi : 0.97s CPU ( 20 calls, 0.048 s avg) ortho : 4.90s CPU ( 20 calls, 0.245 s avg) ortho_iter : 1.14s CPU ( 20 calls, 0.057 s avg) rsg : 0.10s CPU ( 20 calls, 0.005 s avg) rhoset : 0.45s CPU ( 20 calls, 0.022 s avg) updatc : 0.43s CPU ( 20 calls, 0.021 s avg) gram : 0.70s CPU newd : 20.09s CPU ( 20 calls, 1.004 s avg) calbec : 2.47s CPU ( 41 calls, 0.060 s avg) prefor : 0.56s CPU ( 41 calls, 0.014 s avg) strucf : 0.19s CPU ( 21 calls, 0.009 s avg) nlfl : 0.15s CPU ( 20 calls, 0.007 s avg) nlfq : 5.50s CPU ( 20 calls, 0.275 s avg) set_cc : 0.72s CPU ( 20 calls, 0.036 s avg) rhov : 1.82s CPU ( 20 calls, 0.091 s avg) nlsm1 : 4.83s CPU ( 81 calls, 0.060 s avg) nlsm2 : 5.41s CPU ( 20 calls, 0.271 s avg) forcecc : 1.28s CPU ( 20 calls, 0.064 s avg) fft : 2.17s CPU ( 100 calls, 0.022 s avg) ffts : 0.17s CPU ( 40 calls, 0.004 s avg) fftw : 9.88s CPU ( 3840 calls, 0.003 s avg) fftb : 13.54s CPU ( 14080 calls, 0.001 s avg) CP : 2m 8.96s CPU time, 2m 9.39s wall time This run was terminated on: 16:37: 1 28Apr2008 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=