=------------------------------------------------------------------------------= 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: 16:23:12 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 from_scratch Number of MD Steps = 1 Print out every 1 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 1.00 Electronic fictitious mass (emass) = 1000.00 emass cut-off = 4.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 160952.54 [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 ======================================== | CONJUGATE GRADIENT | ======================================== | iterations = 250 | | conv_thr = 0.00000001000 a.u. | | passop = 0.30000 a.u. | | niter_cg_restart = 20 | ======================================== 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 Orthog. with Gram-Schmidt Electron dynamics with newton equations 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 not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 32 mass = 21892.89 (a.u.), 12.01 (amu) rcmax = 0.80 (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 = 44296.19 (a.u.), 24.30 (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 read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move ===================================== | BERRY PHASE ELECTRIC FIELD 1 ===================================== | direction = 3 | intensity = 0.00000 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 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 Wave Initialization: random initial wave-functions Occupation number from init nbnd = 128 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 formf: eself= 676.60611 formf: vps(g=0)= -0.0020774 rhops(g=0)= -0.0014893 formf: sum_g vps(g)= -1.4455266 sum_g rhops(g)= -1.0530008 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): 0.108296Ry, 2.946897eV Initialize Berry phase electric field #not found, gtable: 405.000000000000 #not found, gtabin: 405.000000000000 * Physical Quantities at step: 1 PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES total energy = -547.27009 Hartree a.u. kinetic energy = 235.43107 Hartree a.u. electrostatic energy = -588.81032 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 676.60611 Hartree a.u. pseudopotential energy = -167.88011 Hartree a.u. n-l pseudopotential energy = 108.84078 Hartree a.u. exchange-correlation energy = -134.85151 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -14.79 -14.01 -14.01 -14.01 -14.01 -14.01 -14.01 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.47 -13.47 -13.47 -13.47 -13.14 -13.14 -13.14 -13.11 -13.11 -13.11 -13.11 -13.11 -13.11 -2.27 -2.27 -2.27 -2.27 -1.83 -1.83 -1.83 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.21 -0.21 -0.21 -0.21 -0.21 -0.21 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.63 0.63 0.63 0.63 0.63 0.63 1.02 1.02 1.02 1.02 1.02 1.02 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.92 1.92 1.92 1.92 1.92 1.92 1.92 1.92 2.46 2.46 2.46 Allocated memory (kb) = 235460 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] : 3.2319 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) -51.88781488 0.00008337 0.00008276 0.00008337 -51.88779953 0.00008457 0.00008276 0.00008457 -51.88778260 ATOMIC_POSITIONS Mg 0.663000E-01 0.663000E-01 0.663000E-01 Mg 0.404430E+01 0.404430E+01 0.663000E-01 Mg 0.404430E+01 0.663000E-01 0.404430E+01 Mg 0.663000E-01 0.404430E+01 0.404430E+01 Mg 0.663000E-01 0.663000E-01 0.802230E+01 Mg 0.404430E+01 0.404430E+01 0.802230E+01 Mg 0.404430E+01 0.663000E-01 0.120003E+02 Mg 0.663000E-01 0.404430E+01 0.120003E+02 Mg 0.663000E-01 0.802230E+01 0.663000E-01 Mg 0.404430E+01 0.120003E+02 0.663000E-01 Mg 0.404430E+01 0.802230E+01 0.404430E+01 Mg 0.663000E-01 0.120003E+02 0.404430E+01 Mg 0.663000E-01 0.802230E+01 0.802230E+01 Mg 0.404430E+01 0.120003E+02 0.802230E+01 Mg 0.404430E+01 0.802230E+01 0.120003E+02 Mg 0.663000E-01 0.120003E+02 0.120003E+02 Mg 0.802230E+01 0.663000E-01 0.663000E-01 Mg 0.120003E+02 0.404430E+01 0.663000E-01 Mg 0.120003E+02 0.663000E-01 0.404430E+01 Mg 0.802230E+01 0.404430E+01 0.404430E+01 Mg 0.802230E+01 0.663000E-01 0.802230E+01 Mg 0.120003E+02 0.404430E+01 0.802230E+01 Mg 0.120003E+02 0.663000E-01 0.120003E+02 Mg 0.802230E+01 0.404430E+01 0.120003E+02 Mg 0.802230E+01 0.802230E+01 0.663000E-01 Mg 0.120003E+02 0.120003E+02 0.663000E-01 Mg 0.120003E+02 0.802230E+01 0.404430E+01 Mg 0.802230E+01 0.120003E+02 0.404430E+01 Mg 0.802230E+01 0.802230E+01 0.802230E+01 Mg 0.120003E+02 0.120003E+02 0.802230E+01 Mg 0.120003E+02 0.802230E+01 0.120003E+02 Mg 0.802230E+01 0.120003E+02 0.120003E+02 O 0.663000E-01 0.663000E-01 0.404430E+01 O 0.404430E+01 0.404430E+01 0.404430E+01 O 0.404430E+01 0.663000E-01 0.802230E+01 O 0.663000E-01 0.404430E+01 0.802230E+01 O 0.663000E-01 0.663000E-01 0.120003E+02 O 0.404430E+01 0.404430E+01 0.120003E+02 O 0.404430E+01 0.663000E-01 0.159783E+02 O 0.663000E-01 0.404430E+01 0.159783E+02 O 0.663000E-01 0.802230E+01 0.404430E+01 O 0.404430E+01 0.120003E+02 0.404430E+01 O 0.404430E+01 0.802230E+01 0.802230E+01 O 0.663000E-01 0.120003E+02 0.802230E+01 O 0.663000E-01 0.802230E+01 0.120003E+02 O 0.404430E+01 0.120003E+02 0.120003E+02 O 0.404430E+01 0.802230E+01 0.159783E+02 O 0.663000E-01 0.120003E+02 0.159783E+02 O 0.802230E+01 0.663000E-01 0.404430E+01 O 0.120003E+02 0.404430E+01 0.404430E+01 O 0.120003E+02 0.663000E-01 0.802230E+01 O 0.802230E+01 0.404430E+01 0.802230E+01 O 0.802230E+01 0.663000E-01 0.120003E+02 O 0.120003E+02 0.404430E+01 0.120003E+02 O 0.120003E+02 0.663000E-01 0.159783E+02 O 0.802230E+01 0.404430E+01 0.159783E+02 O 0.802230E+01 0.802230E+01 0.404430E+01 O 0.120003E+02 0.120003E+02 0.404430E+01 O 0.120003E+02 0.802230E+01 0.802230E+01 O 0.802230E+01 0.120003E+02 0.802230E+01 O 0.802230E+01 0.802230E+01 0.120003E+02 O 0.120003E+02 0.120003E+02 0.120003E+02 O 0.120003E+02 0.802230E+01 0.159783E+02 O 0.802230E+01 0.120003E+02 0.159783E+02 ATOMIC_VELOCITIES Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 Mg 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 O 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): Mg -0.663936E-05 -0.648055E-05 -0.629669E-05 Mg -0.673548E-05 -0.643233E-05 -0.645183E-05 Mg -0.658358E-05 -0.666289E-05 -0.632697E-05 Mg -0.648698E-05 -0.676978E-05 -0.684140E-05 Mg -0.655990E-05 -0.661621E-05 -0.639941E-05 Mg -0.671225E-05 -0.661797E-05 -0.658300E-05 Mg -0.623172E-05 -0.634797E-05 -0.648709E-05 Mg -0.639960E-05 -0.616207E-05 -0.600081E-05 Mg -0.658190E-05 -0.642018E-05 -0.661360E-05 Mg -0.661288E-05 -0.623246E-05 -0.625361E-05 Mg -0.644342E-05 -0.632336E-05 -0.660960E-05 Mg -0.653561E-05 -0.620553E-05 -0.633554E-05 Mg -0.662974E-05 -0.637704E-05 -0.637936E-05 Mg -0.646618E-05 -0.614740E-05 -0.628570E-05 Mg -0.662802E-05 -0.599128E-05 -0.629307E-05 Mg -0.645712E-05 -0.624729E-05 -0.614203E-05 Mg -0.647171E-05 -0.655955E-05 -0.654383E-05 Mg -0.595919E-05 -0.659275E-05 -0.635272E-05 Mg -0.643909E-05 -0.646911E-05 -0.656627E-05 Mg -0.613260E-05 -0.661155E-05 -0.664811E-05 Mg -0.627959E-05 -0.666810E-05 -0.643461E-05 Mg -0.645743E-05 -0.639024E-05 -0.671634E-05 Mg -0.627208E-05 -0.683667E-05 -0.636213E-05 Mg -0.641907E-05 -0.651568E-05 -0.649146E-05 Mg -0.651387E-05 -0.600632E-05 -0.669754E-05 Mg -0.614544E-05 -0.612420E-05 -0.643939E-05 Mg -0.620154E-05 -0.656780E-05 -0.647099E-05 Mg -0.633169E-05 -0.621263E-05 -0.659779E-05 Mg -0.619587E-05 -0.633169E-05 -0.635753E-05 Mg -0.643130E-05 -0.617378E-05 -0.612484E-05 Mg -0.617111E-05 -0.620627E-05 -0.638013E-05 Mg -0.629038E-05 -0.606197E-05 -0.653862E-05 O -0.780720E-04 -0.789652E-04 -0.802993E-04 O -0.792248E-04 -0.793349E-04 -0.777991E-04 O -0.776974E-04 -0.783540E-04 -0.759925E-04 O -0.772945E-04 -0.780479E-04 -0.789704E-04 O -0.796060E-04 -0.800854E-04 -0.765415E-04 O -0.807433E-04 -0.790985E-04 -0.769695E-04 O -0.771514E-04 -0.788206E-04 -0.785768E-04 O -0.791663E-04 -0.792896E-04 -0.758533E-04 O -0.769393E-04 -0.777614E-04 -0.779338E-04 O -0.790576E-04 -0.775257E-04 -0.798652E-04 O -0.778447E-04 -0.772451E-04 -0.765571E-04 O -0.791929E-04 -0.770645E-04 -0.786014E-04 O -0.765952E-04 -0.772137E-04 -0.771112E-04 O -0.780612E-04 -0.778032E-04 -0.769948E-04 O -0.785191E-04 -0.776292E-04 -0.775297E-04 O -0.783411E-04 -0.771389E-04 -0.786447E-04 O -0.784534E-04 -0.787501E-04 -0.786748E-04 O -0.802732E-04 -0.786299E-04 -0.791914E-04 O -0.780344E-04 -0.776292E-04 -0.795309E-04 O -0.800486E-04 -0.782043E-04 -0.770896E-04 O -0.765875E-04 -0.788784E-04 -0.777709E-04 O -0.776307E-04 -0.771895E-04 -0.775736E-04 O -0.766267E-04 -0.788909E-04 -0.778845E-04 O -0.798011E-04 -0.792274E-04 -0.785389E-04 O -0.774144E-04 -0.774353E-04 -0.774374E-04 O -0.775434E-04 -0.783351E-04 -0.798990E-04 O -0.774275E-04 -0.793926E-04 -0.781964E-04 O -0.782484E-04 -0.773414E-04 -0.782759E-04 O -0.775823E-04 -0.774142E-04 -0.769332E-04 O -0.784880E-04 -0.768803E-04 -0.786019E-04 O -0.761887E-04 -0.785393E-04 -0.781253E-04 O -0.784605E-04 -0.787432E-04 -0.779378E-04 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 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 1 0 -547.27009 -547.27009 -547.27009 40 Elct. dipole 1 14.851574 Ionic dipole 1 1.060800 writing restart file: /mgo_50.save restart file written in 0.203 sec. Averaged Physical Quantities accomulated this run ekinc : 0.00000 0.00000 (AU) ekin : 235.43107 235.43107 (AU) epot : -891.54194 -891.54194 (AU) total energy : -547.27009 -547.27009 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : 0.00000 0.00000 (AU) econs : -547.27009 -547.27009 (AU) pressure : -51.88780 -51.88780 (Gpa) volume : 4028.78703 4028.78703 (AU) initialize : 4.19s CPU total_time : 409.76s CPU formf : 0.14s CPU rhoofr : 111.38s CPU ( 80 calls, 1.392 s avg) vofrho : 26.28s CPU ( 80 calls, 0.329 s avg) dforce : 42.10s CPU ( 2560 calls, 0.016 s avg) calphi : 1.96s CPU ( 40 calls, 0.049 s avg) gram : 64.31s CPU ( 80 calls, 0.804 s avg) newd : 39.32s CPU ( 40 calls, 0.983 s avg) calbec : 24.96s CPU ( 277 calls, 0.090 s avg) prefor : 0.60s CPU ( 42 calls, 0.014 s avg) strucf : 0.01s CPU nlfl : 0.01s CPU nlfq : 0.26s CPU set_cc : 2.86s CPU ( 80 calls, 0.036 s avg) rhov : 7.19s CPU ( 80 calls, 0.090 s avg) nlsm1 : 24.96s CPU ( 277 calls, 0.090 s avg) nlsm2 : 0.25s CPU forcecc : 5.29s CPU ( 80 calls, 0.066 s avg) fft : 26.97s CPU ( 1200 calls, 0.022 s avg) ffts : 0.69s CPU ( 160 calls, 0.004 s avg) fftw : 25.81s CPU ( 10240 calls, 0.003 s avg) fftb : 40.23s CPU ( 42880 calls, 0.001 s avg) runcg_uspp : 409.63s CPU calcmt : 0.00s CPU pc2 : 10.58s CPU ( 117 calls, 0.090 s avg) pcdaga2 : 24.30s CPU ( 39 calls, 0.623 s avg) set_x_minus1 : 1.98s CPU ( 2 calls, 0.990 s avg) xminus1 : 23.01s CPU ( 78 calls, 0.295 s avg) emass_p_tpa : 0.00s CPU CP : 6m54.12s CPU time, 7m 4.56s wall time This run was terminated on: 16:30:16 28Apr2008 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=