=------------------------------------------------------------------------------= CP: variable-cell Car-Parrinello molecular dynamics using norm-conserving and ultrasoft Vanderbilt pseudopotentials Version: 4.2CVS - Sat Mar 14 02:50:54 CET 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: 8: 1: 0 21Mar2010 Serial Build Job Title: Silicon vbc Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /scratch/daily_test/espresso/pseudo/Si.pz-vbc.UPF file type is 20: UPF Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 50 Print out every 50 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 12.00 Electronic fictitious mass (emass) = 800.00 emass cut-off = 2.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 31117.79 [AU] ibrav = 14 alat = 10.60000000 a1 = 10.60000000 0.00000000 0.00000000 a2 = 0.00000000 10.60000000 0.00000000 a3 = 0.00000000 0.00000000 10.60000000 b1 = 0.09433962 0.00000000 0.00000000 b2 = 0.00000000 0.09433962 0.00000000 b3 = 0.00000000 0.00000000 0.09433962 omega = 1191.01600000 Energy Cut-offs --------------- Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5 modified kinetic energy functional, with parameters: ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00 NOTA BENE: refg, mmx = 0.050000 2560 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 = 0.1000 , grease = 1.0000 Electron dynamics : the temperature is not controlled Electronic states ----------------- Number of Electron = 32, of States = 16 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 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND ZUNGER Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 Ions Simulation Parameters -------------------------- Ions are not allowed to move Initial random displacement of ionic coordinates specie amplitude 1 0.100000 Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.) 0.000000 0.000000 0.000000 0.000000 5.300000 5.300000 5.300000 0.000000 5.300000 5.300000 5.300000 0.000000 2.650000 2.650000 2.650000 2.650000 7.950000 7.950000 7.950000 2.650000 7.950000 7.950000 7.950000 2.650000 Ionic position will be re-read from restart file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated 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 = 2 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 289, nstw = 73, nsts = 289 n.st n.stw n.sts n.g n.gw n.gs min 577 145 577 10395 1309 10395 max 577 145 577 10395 1309 10395 577 145 577 10395 1309 10395 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 27 27 27 27 27 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 Local number of cell to store the grid ( nnrx ) = 19683 Number of x-y planes for each processors: nr3l = 27 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 27 27 27 27 27 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 Local number of cell to store the grid ( nnrx ) = 19683 Number of x-y planes for each processors: nr3sl = 27 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 12 12 12 12 12 12 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12 Local number of cell to store the grid ( nnrx ) = 1728 unit vectors of box grid cell in real space: in reciprocal space: 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh Global(ngmt) MinLocal MaxLocal Average 5198 5198 5198 5198.00 Smooth Mesh Global(ngst) MinLocal MaxLocal Average 5198 5198 5198 5198.00 Wave function Mesh Global(ngwt) MinLocal MaxLocal Average 655 655 655 655.00 Small box Mesh ngb = 448 not distributed to processors System geometry initialization ------------------------------ Scaled positions from standard input Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.500000E+00 0.500000E+00 Si 0.500000E+00 0.000000E+00 0.500000E+00 Si 0.500000E+00 0.500000E+00 0.000000E+00 Si 0.250000E+00 0.250000E+00 0.250000E+00 Si 0.250000E+00 0.750000E+00 0.750000E+00 Si 0.750000E+00 0.250000E+00 0.750000E+00 Si 0.750000E+00 0.750000E+00 0.250000E+00 ibrav = 14 cell parameters 10.60000 0.00000 0.00000 0.00000 10.60000 0.00000 0.00000 0.00000 10.60000 Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 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/daily_test/espresso/tmp//si_50.save restart file read in 0.015 sec. Randomization of SCALED ionic coordinates Species 1 atoms = 8 Old Positions New Positions 0.000000 0.000000 0.000000 -0.001316 -0.001836 0.004084 0.000000 0.500000 0.500000 0.002162 0.500485 0.499564 0.500000 0.000000 0.500000 0.496402 0.000534 0.501639 0.500000 0.500000 0.000000 0.497547 0.504549 -0.001038 0.250000 0.250000 0.250000 0.254071 0.251884 0.254200 0.250000 0.750000 0.750000 0.249961 0.753345 0.748679 0.750000 0.250000 0.750000 0.748110 0.250646 0.746835 0.750000 0.750000 0.250000 0.747664 0.753464 0.252186 Electronic velocities set to zero formf: eself= 63.83076 formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585 formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023 Delta V(G=0): 0.054021Ry, 1.469977eV WARNING setting to ZERO ions, electrons and cell velocities without setting to ZERO all velocities could generate meaningles trajectories nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 201 0.00134 0.0 0.0 -31.14256 -31.14256 -31.14256 -31.14122 0.0000 0.0000 0.0000 0.0000 202 0.00436 0.0 0.0 -31.14751 -31.14751 -31.14751 -31.14316 0.0000 0.0000 0.0000 0.0000 203 0.00585 0.0 0.0 -31.15150 -31.15150 -31.15150 -31.14565 0.0000 0.0000 0.0000 0.0000 204 0.00424 0.0 0.0 -31.15166 -31.15166 -31.15166 -31.14742 0.0000 0.0000 0.0000 0.0000 205 0.00187 0.0 0.0 -31.15010 -31.15010 -31.15010 -31.14823 0.0000 0.0000 0.0000 0.0000 206 0.00100 0.0 0.0 -31.14973 -31.14973 -31.14973 -31.14873 0.0000 0.0000 0.0000 0.0000 207 0.00145 0.0 0.0 -31.15086 -31.15086 -31.15086 -31.14941 0.0000 0.0000 0.0000 0.0000 208 0.00181 0.0 0.0 -31.15201 -31.15201 -31.15201 -31.15020 0.0000 0.0000 0.0000 0.0000 209 0.00146 0.0 0.0 -31.15226 -31.15226 -31.15226 -31.15080 0.0000 0.0000 0.0000 0.0000 210 0.00088 0.0 0.0 -31.15205 -31.15205 -31.15205 -31.15117 0.0000 0.0000 0.0000 0.0000 211 0.00062 0.0 0.0 -31.15208 -31.15208 -31.15208 -31.15146 0.0000 0.0000 0.0000 0.0000 212 0.00064 0.0 0.0 -31.15240 -31.15240 -31.15240 -31.15176 0.0000 0.0000 0.0000 0.0000 213 0.00062 0.0 0.0 -31.15265 -31.15265 -31.15265 -31.15203 0.0000 0.0000 0.0000 0.0000 214 0.00047 0.0 0.0 -31.15270 -31.15270 -31.15270 -31.15223 0.0000 0.0000 0.0000 0.0000 215 0.00032 0.0 0.0 -31.15269 -31.15269 -31.15269 -31.15237 0.0000 0.0000 0.0000 0.0000 216 0.00028 0.0 0.0 -31.15277 -31.15277 -31.15277 -31.15249 0.0000 0.0000 0.0000 0.0000 217 0.00027 0.0 0.0 -31.15289 -31.15289 -31.15289 -31.15262 0.0000 0.0000 0.0000 0.0000 218 0.00024 0.0 0.0 -31.15296 -31.15296 -31.15296 -31.15272 0.0000 0.0000 0.0000 0.0000 219 0.00018 0.0 0.0 -31.15297 -31.15297 -31.15297 -31.15279 0.0000 0.0000 0.0000 0.0000 220 0.00013 0.0 0.0 -31.15299 -31.15299 -31.15299 -31.15285 0.0000 0.0000 0.0000 0.0000 221 0.00012 0.0 0.0 -31.15303 -31.15303 -31.15303 -31.15291 0.0000 0.0000 0.0000 0.0000 222 0.00011 0.0 0.0 -31.15307 -31.15307 -31.15307 -31.15296 0.0000 0.0000 0.0000 0.0000 223 0.00009 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15300 0.0000 0.0000 0.0000 0.0000 224 0.00007 0.0 0.0 -31.15309 -31.15309 -31.15309 -31.15303 0.0000 0.0000 0.0000 0.0000 225 0.00005 0.0 0.0 -31.15310 -31.15310 -31.15310 -31.15305 0.0000 0.0000 0.0000 0.0000 226 0.00005 0.0 0.0 -31.15312 -31.15312 -31.15312 -31.15307 0.0000 0.0000 0.0000 0.0000 227 0.00004 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15309 0.0000 0.0000 0.0000 0.0000 228 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15311 0.0000 0.0000 0.0000 0.0000 229 0.00003 0.0 0.0 -31.15314 -31.15314 -31.15314 -31.15312 0.0000 0.0000 0.0000 0.0000 230 0.00002 0.0 0.0 -31.15315 -31.15315 -31.15315 -31.15313 0.0000 0.0000 0.0000 0.0000 231 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000 232 0.00002 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15314 0.0000 0.0000 0.0000 0.0000 233 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000 234 0.00001 0.0 0.0 -31.15316 -31.15316 -31.15316 -31.15315 0.0000 0.0000 0.0000 0.0000 235 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000 236 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000 237 0.00001 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15316 0.0000 0.0000 0.0000 0.0000 238 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 239 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 240 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 241 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 242 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 243 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 244 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 245 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 246 0.00000 0.0 0.0 -31.15317 -31.15317 -31.15317 -31.15317 0.0000 0.0000 0.0000 0.0000 247 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000 248 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000 249 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 250 from rhoofr: total integrated electronic density in g-space = 32.000000 in r-space = 32.000000 total energy = -31.15318 Hartree a.u. kinetic energy = 12.29406 Hartree a.u. electrostatic energy = -38.45965 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 63.83076 Hartree a.u. pseudopotential energy = -3.03713 Hartree a.u. n-l pseudopotential energy = 7.53721 Hartree a.u. exchange-correlation energy = -9.48767 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -7.27 -3.50 -3.47 -3.47 -3.41 -3.39 -3.34 1.20 1.22 1.23 1.25 1.26 1.30 3.93 4.01 4.03 Allocated memory (kb) = 10496 CELL_PARAMETERS 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 System Density [g/cm^3] : 2.1136 Center of mass square displacement (a.u.): 0.000417 Total stress (GPa) -0.80560395 0.08681737 -0.19364123 0.08681737 -0.79562540 -0.18039923 -0.19364115 -0.18039969 -0.80971548 ATOMIC_POSITIONS Si -0.139478E-01 -0.194648E-01 0.432858E-01 Si 0.229173E-01 0.530514E+01 0.529538E+01 Si 0.526186E+01 0.566500E-02 0.531737E+01 Si 0.527399E+01 0.534822E+01 -0.110035E-01 Si 0.269315E+01 0.266997E+01 0.269452E+01 Si 0.264959E+01 0.798545E+01 0.793599E+01 Si 0.792997E+01 0.265684E+01 0.791645E+01 Si 0.792524E+01 0.798671E+01 0.267317E+01 ATOMIC_VELOCITIES Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Si 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): Si 0.172427E-02 0.600361E-02 -0.164212E-02 Si -0.115417E-02 0.213115E-02 -0.560284E-03 Si 0.417159E-02 0.151386E-02 -0.325247E-03 Si 0.353638E-02 -0.396134E-03 -0.116221E-02 Si -0.315734E-02 -0.133680E-02 -0.483543E-02 Si -0.495347E-02 -0.215937E-02 0.273161E-02 Si 0.108520E-02 -0.973213E-03 0.437963E-02 Si -0.129051E-02 -0.469772E-02 0.145356E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0018 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 250 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15317 0.0000 0.0000 0.0000 0.0000 writing restart file: /scratch/daily_test/espresso/tmp//si_50.save restart file written in 0.029 sec. Averaged Physical Quantities accomulated this run ekinc : 0.58844 0.00058 (AU) ekin : 12.96674 12.29563 (AU) epot : -50.80654 -50.98546 (AU) total energy : -30.28456 -31.15244 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -30.28456 -31.15244 (AU) econs : -30.28456 -31.15244 (AU) pressure : 12.42698 -0.78270 (Gpa) volume : 1191.01600 1191.01600 (AU) initialize : 0.26s CPU total_time : 1.30s CPU ( 50 calls, 0.026 s avg) formf : 0.02s CPU rhoofr : 0.33s CPU ( 50 calls, 0.007 s avg) vofrho : 0.34s CPU ( 50 calls, 0.007 s avg) dforce : 0.39s CPU ( 400 calls, 0.001 s avg) calphi : 0.00s CPU ( 50 calls, 0.000 s avg) ortho : 0.03s CPU ( 50 calls, 0.001 s avg) ortho_iter : 0.00s CPU ( 50 calls, 0.000 s avg) rsg : 0.00s CPU ( 50 calls, 0.000 s avg) rhoset : 0.01s CPU ( 50 calls, 0.000 s avg) updatc : 0.00s CPU ( 50 calls, 0.000 s avg) newd : 0.00s CPU ( 50 calls, 0.000 s avg) calbec : 0.01s CPU ( 51 calls, 0.000 s avg) prefor : 0.01s CPU ( 51 calls, 0.000 s avg) strucf : 0.00s CPU nlfl : 0.00s CPU ( 50 calls, 0.000 s avg) nlfq : 0.04s CPU ( 50 calls, 0.001 s avg) nlsm1 : 0.01s CPU ( 151 calls, 0.000 s avg) nlsm2 : 0.04s CPU ( 50 calls, 0.001 s avg) fft : 0.11s CPU ( 150 calls, 0.001 s avg) ffts : 0.07s CPU ( 100 calls, 0.001 s avg) fftw : 0.50s CPU ( 1200 calls, 0.000 s avg) CP : 1.59s CPU time, 1.64s wall time This run was terminated on: 8: 1: 1 21Mar2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=