=------------------------------------------------------------------------------= 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: 7 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 = 50 Print out every 50 MD Steps Reads from unit = 91 Writes to unit = 92 MD Simulation time step = 15.00 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 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 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 will be re-read from restart file 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 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 9.28990 0.00000 0.00000 0.00000 16.09066 0.00000 0.00000 0.00000 10.21471 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_91.save restart file read in 0.042 sec. 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 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 0.73509 0.0 0.0 -204.86314 -204.86314 -204.86314 -204.12805 0.0000 0.0000 0.0000 0.0000 2 1.68081 0.0 0.0 -207.00199 -207.00199 -207.00199 -205.32117 0.0000 0.0000 0.0000 0.0000 3 1.91098 0.0 0.0 -208.73256 -208.73256 -208.73256 -206.82158 0.0000 0.0000 0.0000 0.0000 4 1.52426 0.0 0.0 -209.65564 -209.65564 -209.65564 -208.13138 0.0000 0.0000 0.0000 0.0000 5 1.09478 0.0 0.0 -210.22136 -210.22136 -210.22136 -209.12658 0.0000 0.0000 0.0000 0.0000 6 0.84016 0.0 0.0 -210.72592 -210.72592 -210.72592 -209.88577 0.0000 0.0000 0.0000 0.0000 7 0.68573 0.0 0.0 -211.18396 -211.18396 -211.18396 -210.49822 0.0000 0.0000 0.0000 0.0000 8 0.53951 0.0 0.0 -211.52870 -211.52870 -211.52870 -210.98919 0.0000 0.0000 0.0000 0.0000 9 0.38187 0.0 0.0 -211.73394 -211.73394 -211.73394 -211.35206 0.0000 0.0000 0.0000 0.0000 10 0.23918 0.0 0.0 -211.83124 -211.83124 -211.83124 -211.59207 0.0000 0.0000 0.0000 0.0000 11 0.13659 0.0 0.0 -211.87198 -211.87198 -211.87198 -211.73539 0.0000 0.0000 0.0000 0.0000 12 0.07757 0.0 0.0 -211.89489 -211.89489 -211.89489 -211.81732 0.0000 0.0000 0.0000 0.0000 13 0.04927 0.0 0.0 -211.91613 -211.91613 -211.91613 -211.86685 0.0000 0.0000 0.0000 0.0000 14 0.03608 0.0 0.0 -211.93713 -211.93713 -211.93713 -211.90105 0.0000 0.0000 0.0000 0.0000 15 0.02766 0.0 0.0 -211.95435 -211.95435 -211.95435 -211.92669 0.0000 0.0000 0.0000 0.0000 16 0.02017 0.0 0.0 -211.96587 -211.96587 -211.96587 -211.94570 0.0000 0.0000 0.0000 0.0000 17 0.01346 0.0 0.0 -211.97232 -211.97232 -211.97232 -211.95886 0.0000 0.0000 0.0000 0.0000 18 0.00825 0.0 0.0 -211.97547 -211.97547 -211.97547 -211.96722 0.0000 0.0000 0.0000 0.0000 19 0.00490 0.0 0.0 -211.97716 -211.97716 -211.97716 -211.97225 0.0000 0.0000 0.0000 0.0000 20 0.00309 0.0 0.0 -211.97846 -211.97846 -211.97846 -211.97537 0.0000 0.0000 0.0000 0.0000 21 0.00215 0.0 0.0 -211.97960 -211.97960 -211.97960 -211.97745 0.0000 0.0000 0.0000 0.0000 22 0.00157 0.0 0.0 -211.98050 -211.98050 -211.98050 -211.97893 0.0000 0.0000 0.0000 0.0000 23 0.00112 0.0 0.0 -211.98112 -211.98112 -211.98112 -211.98000 0.0000 0.0000 0.0000 0.0000 24 0.00075 0.0 0.0 -211.98148 -211.98148 -211.98148 -211.98073 0.0000 0.0000 0.0000 0.0000 25 0.00048 0.0 0.0 -211.98168 -211.98168 -211.98168 -211.98121 0.0000 0.0000 0.0000 0.0000 26 0.00030 0.0 0.0 -211.98181 -211.98181 -211.98181 -211.98151 0.0000 0.0000 0.0000 0.0000 27 0.00019 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98170 0.0000 0.0000 0.0000 0.0000 28 0.00013 0.0 0.0 -211.98196 -211.98196 -211.98196 -211.98183 0.0000 0.0000 0.0000 0.0000 29 0.00009 0.0 0.0 -211.98201 -211.98201 -211.98201 -211.98192 0.0000 0.0000 0.0000 0.0000 30 0.00006 0.0 0.0 -211.98204 -211.98204 -211.98204 -211.98198 0.0000 0.0000 0.0000 0.0000 31 0.00004 0.0 0.0 -211.98206 -211.98206 -211.98206 -211.98202 0.0000 0.0000 0.0000 0.0000 32 0.00003 0.0 0.0 -211.98207 -211.98207 -211.98207 -211.98204 0.0000 0.0000 0.0000 0.0000 33 0.00002 0.0 0.0 -211.98208 -211.98208 -211.98208 -211.98206 0.0000 0.0000 0.0000 0.0000 34 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98207 0.0000 0.0000 0.0000 0.0000 35 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98208 0.0000 0.0000 0.0000 0.0000 36 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98209 0.0000 0.0000 0.0000 0.0000 37 0.00000 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98209 0.0000 0.0000 0.0000 0.0000 38 0.00000 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98209 0.0000 0.0000 0.0000 0.0000 39 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98209 0.0000 0.0000 0.0000 0.0000 40 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000 41 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.717444D-06 0.1D-05 0.281746D-06 0.1D-03 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation * Physical Quantities at step: 42 42 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.472344D-06 0.1D-05 0.249053D-06 0.1D-03 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation writing restart file: /scratch_local/acv0/tmp//cp_92.save restart file written in 0.122 sec. Averaged Physical Quantities accomulated this run ekinc : 0.23849 0.23849 (AU) ekin : 94.97674 94.97674 (AU) epot : -342.96326 -342.96326 (AU) total energy : -211.44098 -211.44098 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -211.44098 -211.44098 (AU) econs : -211.44098 -211.44098 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 1526.90154 1526.90154 (AU) initialize : 3.67s CPU total_time : 16.00s CPU ( 42 calls, 0.381 s avg) formf : 0.19s CPU rhoofr : 3.29s CPU ( 42 calls, 0.078 s avg) vofrho : 2.02s CPU ( 42 calls, 0.048 s avg) dforce : 5.76s CPU ( 1008 calls, 0.006 s avg) calphi : 0.29s CPU ( 42 calls, 0.007 s avg) ortho : 1.56s CPU ( 42 calls, 0.037 s avg) ortho_iter : 0.19s CPU ( 42 calls, 0.005 s avg) rsg : 0.04s CPU ( 42 calls, 0.001 s avg) rhoset : 0.17s CPU ( 42 calls, 0.004 s avg) updatc : 0.15s CPU ( 42 calls, 0.004 s avg) newd : 2.49s CPU ( 42 calls, 0.059 s avg) calbec : 0.14s CPU ( 43 calls, 0.003 s avg) prefor : 0.08s CPU ( 43 calls, 0.002 s avg) strucf : 0.00s CPU rhov : 0.87s CPU ( 42 calls, 0.021 s avg) nlsm1 : 1.01s CPU ( 127 calls, 0.008 s avg) fft : 2.03s CPU ( 168 calls, 0.012 s avg) ffts : 0.18s CPU ( 84 calls, 0.002 s avg) fftw : 4.07s CPU ( 3024 calls, 0.001 s avg) fftb : 0.79s CPU ( 9324 calls, 0.000 s avg) CP : 19.77s CPU time, 20.54s wall time This run was terminated on: 9:27:27 14Jul2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=