=------------------------------------------------------------------------------= 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: 16:21:53 28Apr2008 Serial Build Message from routine system_checkin : degauss is not used in CP Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/pseudo/Si.pbe-rrkj.UPF file type is 20: UPF Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 5 Print out every 10 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 10.00 Electronic fictitious mass (emass) = 1000.00 emass cut-off = 4.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 7781.11 [AU] ibrav = 8 alat = 10.00000000 a1 = 10.00000000 0.00000000 0.00000000 a2 = 0.00000000 10.00000000 0.00000000 a3 = 0.00000000 0.00000000 15.00000000 b1 = 0.10000000 0.00000000 0.00000000 b2 = 0.00000000 0.10000000 0.00000000 b3 = 0.00000000 0.00000000 0.06666667 omega = 1500.00000000 ======================================== | CONJUGATE GRADIENT | ======================================== | iterations = 250 | | conv_thr = 0.00000100000 a.u. | | passop = 0.30000 a.u. | | niter_cg_restart = 20 | ======================================== ensemble-DFT calculation = T grand-canonical calculation = F ===================================== | ensemble-DFT parameters | ===================================== | ninner = 8 | | etemp = 0.02500 a.u. | | ismear = 2 | | fermi energy = 0.00000 a.u. | ===================================== Energy Cut-offs --------------- Ecutwfc = 15.0 Ry, Ecutrho = 60.0 Ry, Ecuts = 60.0 Ry Gcutwfc = 6.2 , Gcutrho = 12.3 Gcuts = 12.3 NOTA BENE: refg, mmx = 0.050000 1440 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 = 8, of States = 8 Occupation numbers : 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND WANG Using Generalized Gradient Corrections with Exchange functional: PERDEW BURKE ERNZERHOF Correlation functional: PERDEW BURKE ERNZERHOF Exchange-correlation = SLA PW PBE PBE (1434) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 6 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 = 2 mass = 51197.65 (a.u.), 28.09 (amu) rcmax = 0.80 (a.u.) 0.000000 0.000000 0.000000 0.000000 0.000000 5.500000 Ionic position read from input file All atoms are allowed to move Ionic temperature is not controlled 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 Verbosity: iprsta = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 15.0000 0.0000 0.0000 0.6667 Stick Mesh ---------- nst = 241, nstw = 61, nsts = 241 PEs n.st n.stw n.sts n.g n.gw n.gs 1 481 121 481 11725 1467 11725 0 481 121 481 11725 1467 11725 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 25 25 40 25 25 40 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 40 Local number of cell to store the grid ( nnrx ) = 25000 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. 25 25 40 25 25 40 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 40 Local number of cell to store the grid ( nnrx ) = 25000 Number of x-y planes for each processors: nr3sl = 40 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 20 20 20 20 20 20 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 20 20 20 Local number of cell to store the grid ( nnrx ) = 8000 unit vectors of box grid cell in real space: in reciprocal space: 8.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 8.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 7.5000 0.0000 0.0000 1.0667 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 5863 5863 5863 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 5863 5863 5863 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 734 734 734 Small box Mesh ngb = 1880 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 0.000000E+00 0.366667E+00 Pseudopotentials initialization ------------------------------- 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 dion 0.3316 0.7421 0.0000 0.7421 1.6623 0.0000 0.0000 0.0000 0.1215 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 = 8 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 formf: eself= 15.95769 formf: vps(g=0)= -0.0030619 rhops(g=0)= -0.0026667 formf: sum_g vps(g)= 0.1655508 sum_g rhops(g)= -0.7026660 Delta V(G=0): 0.010723Ry, 0.291796eV PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES cg_sub: missed minimum, case 3, iteration 3 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 -7.56896 -7.70161 -7.70161 57 Step 2 0 -7.56896 -7.70162 -7.70161 6 Step 3 0 -7.56896 -7.70162 -7.70161 6 Step 4 1 -7.56897 -7.70163 -7.70161 6 * Physical Quantities at step: 5 Occupations : 1.999949 1.999451 1.627654 0.933501 0.933495 0.245845 0.245843 0.014262 total energy = -7.56899 Hartree a.u. kinetic energy = 2.49378 Hartree a.u. electrostatic energy = -9.31510 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 15.95769 Hartree a.u. pseudopotential energy = -0.50588 Hartree a.u. n-l pseudopotential energy = 1.77984 Hartree a.u. exchange-correlation energy = -2.02163 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -9.73 -8.12 -3.55 -2.45 -2.45 -1.20 -1.20 0.82 Allocated memory (kb) = 19788 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 15.00000000 System Density [g/cm^3] : 0.4196 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.27247551 -0.00021012 0.00031682 -0.00021012 0.27231049 -0.00011295 0.00031682 -0.00011294 -4.63131119 ATOMIC_POSITIONS Si 0.142692E-06 0.371963E-06 0.507901E-03 Si -0.142692E-06 -0.371963E-06 0.549949E+01 ATOMIC_VELOCITIES Si 0.923356E-09 0.915024E-08 0.228535E-04 Si -0.923356E-09 -0.915024E-08 -0.228535E-04 Forces acting on atoms (au): Si -0.135878E-04 -0.104167E-04 0.259769E-01 Si 0.135878E-04 0.104167E-04 -0.259769E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.81 0.0000 Step 5 2 -7.56899 -7.70164 -7.70162 6 writing restart file: /Si_dimer_50.save restart file written in 0.037 sec. Averaged Physical Quantities accomulated this run ekinc : 0.00000 0.00000 (AU) ekin : 2.49365 2.49365 (AU) epot : -11.84246 -11.84246 (AU) total energy : -7.56897 -7.56897 (AU) temperature : 1.14681 1.14681 (K ) enthalpy : 0.00000 0.00000 (AU) econs : -7.70161 -7.70161 (AU) pressure : -1.36311 -1.36311 (Gpa) volume : 1500.00000 1500.00000 (AU) initialize : 0.41s CPU total_time : 72.39s CPU ( 5 calls, 14.477 s avg) formf : 0.03s CPU rhoofr : 12.98s CPU ( 2115 calls, 0.006 s avg) vofrho : 55.02s CPU ( 2115 calls, 0.026 s avg) dforce : 3.45s CPU ( 2916 calls, 0.001 s avg) calphi : 0.01s CPU ( 81 calls, 0.000 s avg) gram : 0.02s CPU ( 161 calls, 0.000 s avg) newd : 0.01s CPU ( 729 calls, 0.000 s avg) calbec : 0.07s CPU ( 560 calls, 0.000 s avg) prefor : 0.00s CPU ( 92 calls, 0.000 s avg) strucf : 0.00s CPU ( 6 calls, 0.000 s avg) nlfl : 0.00s CPU ( 5 calls, 0.000 s avg) nlfq : 0.00s CPU ( 5 calls, 0.000 s avg) nlsm1 : 0.07s CPU ( 560 calls, 0.000 s avg) nlsm2 : 0.00s CPU ( 10 calls, 0.000 s avg) fft : 15.34s CPU ( 16920 calls, 0.001 s avg) ffts : 3.78s CPU ( 4230 calls, 0.001 s avg) fftw : 7.14s CPU ( 14292 calls, 0.000 s avg) runcg_uspp : 72.38s CPU ( 5 calls, 14.477 s avg) inner_loop : 66.42s CPU ( 81 calls, 0.820 s avg) rotate : 0.23s CPU ( 2115 calls, 0.000 s avg) calcmt : 0.00s CPU ( 157 calls, 0.000 s avg) pc2 : 0.04s CPU ( 228 calls, 0.000 s avg) pcdaga2 : 0.02s CPU ( 76 calls, 0.000 s avg) xminus1 : 0.00s CPU ( 152 calls, 0.000 s avg) emass_p_tpa : 0.00s CPU ( 5 calls, 0.000 s avg) CP : 1m12.84s CPU time, 1m18.47s wall time This run was terminated on: 16:23:12 28Apr2008 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=