=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.1 - Sat Jul 11 09:12:31 CEST 2009 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: 10:45:12 18Jul2009 Serial Build Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/espresso/pseudo/O.pz-rrkjus.UPF file type is 20: UPF Reading pseudopotential for specie # 2 from file : /home/giannozz/espresso/espresso/pseudo/Si.pz-vbc.UPF file type is 20: UPF Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 20 Print out every 20 MD Steps Reads from unit = 90 Writes to unit = 91 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 700.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 49868.25 [AU] ibrav = 8 alat = 9.28990000 a1 = 9.28990000 0.00000000 0.00000000 a2 = 0.00000000 16.09066419 0.00000000 a3 = 0.00000000 0.00000000 10.21470954 b1 = 0.10764379 0.00000000 0.00000000 b2 = 0.00000000 0.06214784 0.00000000 b3 = 0.00000000 0.00000000 0.09789804 omega = 1526.90153773 Energy Cut-offs --------------- Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2 modified kinetic energy functional, with parameters: ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00 NOTA BENE: refg, mmx = 0.050000 6000 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20 verlet algorithm for electron dynamics with friction frice = 0.2000 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.010000 Electronic states ----------------- Number of Electron = 96, of States = 48 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 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND ZUNGER Exchange-correlation = SLA PZ NOGX NOGC (1100) Wavefunctions will be written to file as Kohn-Sham states 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 = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 3.188294 14.832370 1.228830 7.832315 6.787040 1.228830 2.074435 5.995380 4.737583 6.720314 14.042319 4.737583 3.963071 11.269898 7.878606 8.608021 3.222959 7.878606 3.963071 4.819153 9.146251 8.608021 12.864483 9.146251 3.187365 1.256681 5.580296 7.833244 9.302011 5.580296 2.075364 10.092062 2.073586 6.719385 2.046732 2.073586 Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.) 0.288916 8.045330 3.404563 4.933866 0.000000 3.404563 2.133890 12.277174 -0.041880 6.778840 4.231844 -0.041880 2.133890 3.813486 6.852027 6.778840 11.858816 6.852027 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 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000 3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095 Stick Mesh ---------- nst = 892, nstw = 120, nsts = 476 PEs n.st n.stw n.sts n.g n.gw n.gs 1 1783 239 951 47285 2305 18431 0 1783 239 951 47285 2305 18431 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 40 64 40 40 64 40 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40 Local number of cell to store the grid ( nnrx ) = 102400 Number of x-y planes for each processors: nr3l = 40 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 45 30 27 45 30 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30 Local number of cell to store the grid ( nnrx ) = 36450 Number of x-y planes for each processors: nr3sl = 30 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 16 16 16 16 16 16 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16 Local number of cell to store the grid ( nnrx ) = 4096 unit vectors of box grid cell in real space: in reciprocal space: 3.7160 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.0227 0.0000 0.0000 0.9238 0.0000 0.0000 0.0000 4.0859 0.0000 0.0000 0.9095 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 23643 23643 23643 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 9216 9216 9216 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 1153 1153 1153 Small box Mesh ngb = 948 not distributed to processors System geometry initialization ------------------------------ Scaled positions from standard input O 0.343200E+00 0.921800E+00 0.120300E+00 O 0.843100E+00 0.421800E+00 0.120300E+00 O 0.223300E+00 0.372600E+00 0.463800E+00 O 0.723400E+00 0.872700E+00 0.463800E+00 O 0.426600E+00 0.700400E+00 0.771300E+00 O 0.926600E+00 0.200300E+00 0.771300E+00 O 0.426600E+00 0.299500E+00 0.895400E+00 O 0.926600E+00 0.799500E+00 0.895400E+00 O 0.343100E+00 0.781000E-01 0.546300E+00 O 0.843200E+00 0.578100E+00 0.546300E+00 O 0.223400E+00 0.627200E+00 0.203000E+00 O 0.723300E+00 0.127200E+00 0.203000E+00 Si 0.311000E-01 0.500000E+00 0.333300E+00 Si 0.531100E+00 0.000000E+00 0.333300E+00 Si 0.229700E+00 0.763000E+00 -0.410000E-02 Si 0.729700E+00 0.263000E+00 -0.410000E-02 Si 0.229700E+00 0.237000E+00 0.670800E+00 Si 0.729700E+00 0.737000E+00 0.670800E+00 Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 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 0.7619 0.0000 0.0000 1.8417 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 = 48 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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= 210.64152 formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295 formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261 formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197 formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841 Delta V(G=0): 0.197519Ry, 5.374775eV from rhoofr: total integrated electronic density in g-space = 96.000000 in r-space = 96.000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 9.20241 0.0 0.0 52.34042 52.34042 52.34042 61.54283 0.0000 0.0000 0.0000 0.0000 2 22.75326 0.0 0.0 25.50653 25.50653 25.50653 48.25979 0.0000 0.0000 0.0000 0.0000 3 35.31181 0.0 0.0 -11.06632 -11.06632 -11.06632 24.24549 0.0000 0.0000 0.0000 0.0000 4 43.01840 0.0 0.0 -50.98442 -50.98442 -50.98442 -7.96603 0.0000 0.0000 0.0000 0.0000 5 44.50308 0.0 0.0 -88.12787 -88.12787 -88.12787 -43.62479 0.0000 0.0000 0.0000 0.0000 6 40.66592 0.0 0.0 -118.60809 -118.60809 -118.60809 -77.94218 0.0000 0.0000 0.0000 0.0000 7 33.79280 0.0 0.0 -141.43418 -141.43418 -141.43418 -107.64138 0.0000 0.0000 0.0000 0.0000 8 26.21849 0.0 0.0 -157.61240 -157.61240 -157.61240 -131.39390 0.0000 0.0000 0.0000 0.0000 9 19.48387 0.0 0.0 -168.87793 -168.87793 -168.87793 -149.39406 0.0000 0.0000 0.0000 0.0000 10 14.22277 0.0 0.0 -176.86430 -176.86430 -176.86430 -162.64153 0.0000 0.0000 0.0000 0.0000 11 10.43957 0.0 0.0 -182.77868 -182.77868 -182.77868 -172.33910 0.0000 0.0000 0.0000 0.0000 12 7.84016 0.0 0.0 -187.38467 -187.38467 -187.38467 -179.54451 0.0000 0.0000 0.0000 0.0000 13 6.06750 0.0 0.0 -191.11182 -191.11182 -191.11182 -185.04432 0.0000 0.0000 0.0000 0.0000 14 4.82240 0.0 0.0 -194.18525 -194.18525 -194.18525 -189.36285 0.0000 0.0000 0.0000 0.0000 15 3.90000 0.0 0.0 -196.72758 -196.72758 -196.72758 -192.82759 0.0000 0.0000 0.0000 0.0000 16 3.17982 0.0 0.0 -198.82110 -198.82110 -198.82110 -195.64128 0.0000 0.0000 0.0000 0.0000 17 2.59910 0.0 0.0 -200.53653 -200.53653 -200.53653 -197.93743 0.0000 0.0000 0.0000 0.0000 18 2.12669 0.0 0.0 -201.94095 -201.94095 -201.94095 -199.81427 0.0000 0.0000 0.0000 0.0000 19 1.74492 0.0 0.0 -203.09635 -203.09635 -203.09635 -201.35143 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 20 20 1.44006 0.0 0.0 -204.05611 -204.05611 -204.05611 -202.61606 0.0000 0.0000 0.0000 0.0000 writing restart file: /home/giannozz/tmp//cp_91.save restart file written in 0.084 sec. Averaged Physical Quantities accomulated this run ekinc : 16.66665 16.66665 (AU) ekin : 136.79453 136.79453 (AU) epot : -309.64406 -309.64406 (AU) total energy : -139.81838 -139.81838 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -139.81838 -139.81838 (AU) econs : -139.81838 -139.81838 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 1526.90154 1526.90154 (AU) initialize : 2.85s CPU total_time : 2.51s CPU ( 20 calls, 0.125 s avg) formf : 0.10s CPU rhoofr : 0.56s CPU ( 21 calls, 0.027 s avg) vofrho : 0.40s CPU ( 21 calls, 0.019 s avg) dforce : 0.86s CPU ( 504 calls, 0.002 s avg) calphi : 0.06s CPU ( 21 calls, 0.003 s avg) ortho : 0.25s CPU ( 21 calls, 0.012 s avg) ortho_iter : 0.03s CPU ( 21 calls, 0.001 s avg) rsg : 0.01s CPU ( 21 calls, 0.000 s avg) rhoset : 0.02s CPU ( 21 calls, 0.001 s avg) updatc : 0.02s CPU ( 21 calls, 0.001 s avg) gram : 0.02s CPU newd : 0.41s CPU ( 21 calls, 0.020 s avg) calbec : 0.03s CPU ( 22 calls, 0.001 s avg) prefor : 0.01s CPU ( 21 calls, 0.001 s avg) strucf : 0.00s CPU rhov : 0.10s CPU ( 21 calls, 0.005 s avg) nlsm1 : 0.16s CPU ( 64 calls, 0.003 s avg) fft : 0.19s CPU ( 84 calls, 0.002 s avg) ffts : 0.04s CPU ( 42 calls, 0.001 s avg) fftw : 0.89s CPU ( 1512 calls, 0.001 s avg) fftb : 0.19s CPU ( 4662 calls, 0.000 s avg) CP : 5.45s CPU time, 5.65s wall time This run was terminated on: 10:45:18 18Jul2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=