=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.1 - Tue Jul 14 08:46:06 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: 9:27:43 14Jul2009 Serial Build Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /scratch_local/acv0/espresso-serial/pseudo/O.pz-rrkjus.UPF file type is 20: UPF Reading pseudopotential for specie # 2 from file : /scratch_local/acv0/espresso-serial/pseudo/Si.pz-vbc.UPF file type is 20: UPF Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 0 reset_counters Number of MD Steps = 10 Print out every 10 MD Steps Reads from unit = 93 Writes to unit = 94 MD Simulation time step = 12.00 Electronic fictitious mass (emass) = 700.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 1.00 [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 = 30 Electron dynamics with newton equations Electron dynamics : the temperature is not controlled 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) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 54 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 = 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 will be re-read from restart file All atoms are allowed to move Ionic temperature control via nose thermostat ion dynamics with nose` temperature control: temperature required = 300.00000 (kelvin) NH chain length = 1 active degrees of freedom = 54 time steps per nose osc. = 516 nose` frequency(es) = 6.667 the requested type of NH chains is 0 total number of thermostats used 1 0 0 ionic degrees of freedom for each chain 54 nose` mass(es) for chain 1 = 99946.828 atom i (in sorted order) is assigned to this thermostat : 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Cell parameters will be re-read from restart file Volume dynamics with newton equations cell parameters dynamics with nose` temp. control Constant PRESSURE Molecular dynamics: External pressure (GPa) = 1.00 Volume mass = 49868.25 cell dynamics with nose` temperature control: Kinetic energy required = 300.00000 (Kelvin) time steps per nose osc. = 400 nose` frequency = 8.607 (THz) nose` mass(es) = 9993.391 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 ibrav = 8 cell parameters 9.29287 0.00001 -0.00001 0.00003 16.08993 -0.00083 -0.00001 -0.00053 10.20549 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 reading restart file: /scratch_local/acv0/tmp//cp_93.save restart file read in 0.041 sec. formf: eself= 210.64152 formf: vps(g=0)= -0.0099318 rhops(g=0)= -0.0039320 formf: sum_g vps(g)= -2.2958559 sum_g rhops(g)= -0.5407274 formf: vps(g=0)= -0.0098462 rhops(g=0)= -0.0026213 formf: sum_g vps(g)= -2.3753564 sum_g rhops(g)= -0.3604849 Delta V(G=0): 0.197644Ry, 5.378158eV formf: eself= 210.64152 formf: vps(g=0)= -0.0099318 rhops(g=0)= -0.0039320 formf: sum_g vps(g)= -2.2958559 sum_g rhops(g)= -0.5407274 formf: vps(g=0)= -0.0098462 rhops(g=0)= -0.0026213 formf: sum_g vps(g)= -2.3753564 sum_g rhops(g)= -0.3604849 Delta V(G=0): 0.197644Ry, 5.378158eV nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 0.00003 42.6 2.5 -211.98286 -211.93099 -211.93017 -211.93014 0.0000 -0.0006 -0.0001 -0.0041 Delta V(G=0): 0.197669Ry, 5.378846eV 2 0.00005 51.1 3.0 -211.98303 -211.93117 -211.93018 -211.93014 0.0000 -0.0007 -0.0001 -0.0049 Delta V(G=0): 0.197697Ry, 5.379598eV 3 0.00006 60.5 3.5 -211.98321 -211.93136 -211.93020 -211.93014 0.0000 -0.0008 -0.0001 -0.0058 Delta V(G=0): 0.197727Ry, 5.380418eV 4 0.00007 70.7 4.1 -211.98341 -211.93156 -211.93021 -211.93014 0.0000 -0.0009 -0.0001 -0.0067 Delta V(G=0): 0.197759Ry, 5.381307eV 5 0.00007 81.9 4.7 -211.98362 -211.93179 -211.93022 -211.93014 0.0000 -0.0009 -0.0001 -0.0077 Delta V(G=0): 0.197795Ry, 5.382267eV 6 0.00008 94.1 5.4 -211.98385 -211.93203 -211.93022 -211.93015 0.0000 -0.0010 -0.0001 -0.0088 Delta V(G=0): 0.197833Ry, 5.383300eV 7 0.00009 107.2 6.2 -211.98410 -211.93228 -211.93023 -211.93015 0.0000 -0.0010 -0.0001 -0.0100 Delta V(G=0): 0.197873Ry, 5.384406eV 8 0.00010 121.1 6.9 -211.98436 -211.93256 -211.93024 -211.93015 0.0000 -0.0010 -0.0001 -0.0113 Delta V(G=0): 0.197917Ry, 5.385585eV 9 0.00011 135.9 7.7 -211.98465 -211.93285 -211.93026 -211.93015 0.0000 -0.0010 -0.0001 -0.0126 * Physical Quantities at step: 10 Delta V(G=0): 0.197963Ry, 5.386840eV 10 0.00013 151.5 8.5 -211.98494 -211.93316 -211.93028 -211.93016 0.0000 -0.0009 -0.0001 -0.0140 writing restart file: /scratch_local/acv0/tmp//cp_94.save restart file written in 0.113 sec. Averaged Physical Quantities accomulated this run ekinc : 0.00008 0.00008 (AU) ekin : 94.60340 94.60340 (AU) epot : -343.05684 -343.05684 (AU) total energy : -211.98380 -211.98380 (AU) temperature : 5.25187 5.25187 (K ) enthalpy : -211.93198 -211.93198 (AU) econs : -211.93022 -211.93022 (AU) pressure : -2.51389 -2.51389 (Gpa) volume : 1524.83158 1524.83158 (AU) initialize : 6.94s CPU total_time : 7.03s CPU ( 10 calls, 0.703 s avg) formf : 0.51s CPU ( 11 calls, 0.047 s avg) rhoofr : 2.50s CPU ( 10 calls, 0.250 s avg) vofrho : 0.63s CPU ( 10 calls, 0.063 s avg) dforce : 1.13s CPU ( 240 calls, 0.005 s avg) calphi : 0.06s CPU ( 10 calls, 0.006 s avg) ortho : 0.30s CPU ( 10 calls, 0.030 s avg) ortho_iter : 0.03s CPU ( 10 calls, 0.003 s avg) rsg : 0.01s CPU ( 10 calls, 0.001 s avg) rhoset : 0.04s CPU ( 10 calls, 0.004 s avg) updatc : 0.03s CPU ( 10 calls, 0.003 s avg) newd : 0.77s CPU ( 10 calls, 0.077 s avg) calbec : 0.04s CPU ( 11 calls, 0.003 s avg) prefor : 0.03s CPU ( 21 calls, 0.001 s avg) strucf : 0.02s CPU ( 11 calls, 0.002 s avg) nlfl : 0.01s CPU ( 10 calls, 0.001 s avg) nlfq : 0.32s CPU ( 10 calls, 0.032 s avg) rhov : 0.17s CPU ( 10 calls, 0.017 s avg) nlsm1 : 0.20s CPU ( 31 calls, 0.006 s avg) nlsm2 : 0.32s CPU ( 10 calls, 0.032 s avg) fft : 1.38s CPU ( 130 calls, 0.011 s avg) ffts : 0.04s CPU ( 20 calls, 0.002 s avg) fftw : 0.95s CPU ( 720 calls, 0.001 s avg) fftb : 0.25s CPU ( 2940 calls, 0.000 s avg) CP : 14.09s CPU time, 14.27s wall time This run was terminated on: 9:27:57 14Jul2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=