=------------------------------------------------------------------------------= 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: 8:51:58 14Jul2009 Serial Build Job Title: Water Molecule Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /scratch_local/acv0/espresso-serial/pseudo/O.blyp-mt.UPF file type is 20: UPF Type is NC and NONLOCAL. Local component is ..... : 1 Non local components are : 0 Pseudo charge : 6.000 Pseudopotentials Grid : Channels = 2, Mesh = 285 point radius vloc ( vnl - vloc ) 1 0.419328E-04 -0.183794E+02 0.551791E-03 71 0.138862E-02 -0.183768E+02 0.182728E-01 142 0.483426E-01 -0.175071E+02 0.635782E+00 285 0.615936E+02 -0.974127E-01 0.000000E+00 Atomic wavefunction Grid : Channels = 2, Mesh = 285 Channels occupation number : 2.0000 4.0000 point radius wavefunction 1 0.419328E-04 0.602268E-04 0.863639E-08 71 0.138862E-02 0.199444E-02 0.947092E-05 142 0.483426E-01 0.693972E-01 0.114230E-01 285 0.615936E+02 0.000000E+00 0.000000E+00 Warning XC functionals forced to be: BLYP Reading pseudopotential for specie # 2 from file : /scratch_local/acv0/espresso-serial/pseudo/H.blyp-vbc.UPF file type is 20: UPF Type is NC and LOCAL. Local component is ..... : 0 Pseudo charge : 1.000 Pseudopotentials Grid : Channels = 1, Mesh = 243 point radius vloc ( vnl - vloc ) 1 0.335463E-03 -0.647511E+01 60 0.640933E-02 -0.647310E+01 121 0.135335E+00 -0.566341E+01 243 0.603403E+02 -0.165727E-01 Atomic wavefunction Grid : Channels = 1, Mesh = 243 Channels occupation number : 1.0000 point radius wavefunction 1 0.335463E-03 0.554554E-03 60 0.640933E-02 0.105944E-01 121 0.135335E+00 0.215593E+00 243 0.603403E+02 0.000000E+00 Warning XC functionals forced to be: BLYP Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 50 Print out every 10 MD Steps Reads from unit = 51 Writes to unit = 51 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 2.50 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 2493.41 [AU] ibrav = 14 alat = 12.00000000 a1 = 12.00000000 0.00000000 0.00000000 a2 = 0.00000000 12.00000000 0.00000000 a3 = 0.00000000 0.00000000 12.00000000 b1 = 0.08333333 0.00000000 0.00000000 b2 = 0.00000000 0.08333333 0.00000000 b3 = 0.00000000 0.00000000 0.08333333 omega = 1728.00000000 Energy Cut-offs --------------- Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2 NOTA BENE: refg, mmx = 0.050000 12800 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15 Electron dynamics with steepest descent Electron dynamics : the temperature is not controlled Electronic states ----------------- Number of Electron = 8, of States = 4 Occupation numbers : 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: LEE, YANG, AND PARR Using Generalized Gradient Corrections with Exchange functional: BECKE Correlation functional: PERDEW AND WANG Exchange-correlation = BLYP (1313) 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 = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.) 0.009900 0.009900 0.000000 Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.) 1.832500 -0.224300 -0.000100 -0.224300 1.832500 0.000200 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 Potentials Parameters --------------------- Ewald sum over 3*3*3 cells Verbosity: iprsta = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 1837, nstw = 459, nsts = 1837 PEs n.st n.stw n.sts n.g n.gw n.gs 1 3673 917 3673 167037 20815 167037 0 3673 917 3673 167037 20815 167037 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nnrx ) = 373248 Number of x-y planes for each processors: nr3l = 72 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 72 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nnrx ) = 373248 Number of x-y planes for each processors: nr3sl = 72 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 83519 83519 83519 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 83519 83519 83519 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 10408 10408 10408 Estimated Sizes of the problem ------------------------------ dimension of the problem (byte/pe) : 51721784 System geometry initialization ------------------------------ Scaled positions from standard input O 0.825000E-03 0.825000E-03 0.000000E+00 H 0.152708E+00 -0.186917E-01 -0.833333E-05 H -0.186917E-01 0.152708E+00 0.166667E-04 Position components with 0 are kept fixed ia x y z 1 0 0 0 2 1 1 1 3 1 1 1 ibrav = 14 cell parameters 12.00000 0.00000 0.00000 0.00000 12.00000 0.00000 0.00000 0.00000 12.00000 Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 1 indv= 1 ang. mom= 0 dion 0.2253 Specie: 2 dion 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//h2o_mol_51.save restart file read in 0.030 sec. nprint_nfi= -2 nprint_nfi= 50 Occupation number from init nbnd = 4 2.00 2.00 2.00 2.00 MD PARAMETERS READ FROM RESTART FILE ------------------------------------ Cell variables From RESTART file Ions positions From RESTART file formf: eself= 18.94976 formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722 formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044 formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787 formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674 Delta V(G=0): 0.009308Ry, 0.253295eV ESR (real part of Ewald sum) = 0.14127921D+00 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 51 0.00239 0.0 0.0 -17.11655 -17.11655 -17.11655 -17.11416 0.0000 0.0000 0.0000 0.0000 52 0.00221 0.0 0.0 -17.12105 -17.12105 -17.12105 -17.11884 0.0000 0.0000 0.0000 0.0000 53 0.00204 0.0 0.0 -17.12520 -17.12520 -17.12520 -17.12316 0.0000 0.0000 0.0000 0.0000 54 0.00188 0.0 0.0 -17.12904 -17.12904 -17.12904 -17.12715 0.0000 0.0000 0.0000 0.0000 55 0.00174 0.0 0.0 -17.13259 -17.13259 -17.13259 -17.13085 0.0000 0.0000 0.0000 0.0000 56 0.00161 0.0 0.0 -17.13587 -17.13587 -17.13587 -17.13426 0.0000 0.0000 0.0000 0.0000 57 0.00149 0.0 0.0 -17.13891 -17.13891 -17.13891 -17.13742 0.0000 0.0000 0.0000 0.0000 58 0.00138 0.0 0.0 -17.14172 -17.14172 -17.14172 -17.14034 0.0000 0.0000 0.0000 0.0000 59 0.00128 0.0 0.0 -17.14432 -17.14432 -17.14432 -17.14304 0.0000 0.0000 0.0000 0.0000 60 0.00118 0.0 0.0 -17.14673 -17.14673 -17.14673 -17.14555 0.0000 0.0000 0.0000 0.0000 61 0.00110 0.0 0.0 -17.14896 -17.14896 -17.14896 -17.14787 0.0000 0.0000 0.0000 0.0000 62 0.00102 0.0 0.0 -17.15103 -17.15103 -17.15103 -17.15001 0.0000 0.0000 0.0000 0.0000 63 0.00094 0.0 0.0 -17.15295 -17.15295 -17.15295 -17.15201 0.0000 0.0000 0.0000 0.0000 64 0.00087 0.0 0.0 -17.15473 -17.15473 -17.15473 -17.15385 0.0000 0.0000 0.0000 0.0000 65 0.00081 0.0 0.0 -17.15638 -17.15638 -17.15638 -17.15557 0.0000 0.0000 0.0000 0.0000 66 0.00075 0.0 0.0 -17.15791 -17.15791 -17.15791 -17.15715 0.0000 0.0000 0.0000 0.0000 67 0.00070 0.0 0.0 -17.15933 -17.15933 -17.15933 -17.15863 0.0000 0.0000 0.0000 0.0000 68 0.00065 0.0 0.0 -17.16064 -17.16064 -17.16064 -17.16000 0.0000 0.0000 0.0000 0.0000 69 0.00060 0.0 0.0 -17.16187 -17.16187 -17.16187 -17.16127 0.0000 0.0000 0.0000 0.0000 70 0.00056 0.0 0.0 -17.16300 -17.16300 -17.16300 -17.16245 0.0000 0.0000 0.0000 0.0000 71 0.00052 0.0 0.0 -17.16406 -17.16406 -17.16406 -17.16354 0.0000 0.0000 0.0000 0.0000 72 0.00048 0.0 0.0 -17.16504 -17.16504 -17.16504 -17.16456 0.0000 0.0000 0.0000 0.0000 73 0.00045 0.0 0.0 -17.16595 -17.16595 -17.16595 -17.16550 0.0000 0.0000 0.0000 0.0000 74 0.00042 0.0 0.0 -17.16679 -17.16679 -17.16679 -17.16638 0.0000 0.0000 0.0000 0.0000 75 0.00039 0.0 0.0 -17.16758 -17.16758 -17.16758 -17.16719 0.0000 0.0000 0.0000 0.0000 76 0.00036 0.0 0.0 -17.16831 -17.16831 -17.16831 -17.16795 0.0000 0.0000 0.0000 0.0000 77 0.00033 0.0 0.0 -17.16899 -17.16899 -17.16899 -17.16866 0.0000 0.0000 0.0000 0.0000 78 0.00031 0.0 0.0 -17.16962 -17.16962 -17.16962 -17.16931 0.0000 0.0000 0.0000 0.0000 79 0.00029 0.0 0.0 -17.17021 -17.17021 -17.17021 -17.16992 0.0000 0.0000 0.0000 0.0000 80 0.00027 0.0 0.0 -17.17076 -17.17076 -17.17076 -17.17049 0.0000 0.0000 0.0000 0.0000 81 0.00025 0.0 0.0 -17.17127 -17.17127 -17.17127 -17.17102 0.0000 0.0000 0.0000 0.0000 82 0.00023 0.0 0.0 -17.17175 -17.17175 -17.17175 -17.17151 0.0000 0.0000 0.0000 0.0000 83 0.00022 0.0 0.0 -17.17219 -17.17219 -17.17219 -17.17197 0.0000 0.0000 0.0000 0.0000 84 0.00020 0.0 0.0 -17.17260 -17.17260 -17.17260 -17.17240 0.0000 0.0000 0.0000 0.0000 85 0.00019 0.0 0.0 -17.17299 -17.17299 -17.17299 -17.17280 0.0000 0.0000 0.0000 0.0000 86 0.00018 0.0 0.0 -17.17334 -17.17334 -17.17334 -17.17317 0.0000 0.0000 0.0000 0.0000 87 0.00016 0.0 0.0 -17.17368 -17.17368 -17.17368 -17.17351 0.0000 0.0000 0.0000 0.0000 88 0.00015 0.0 0.0 -17.17399 -17.17399 -17.17399 -17.17383 0.0000 0.0000 0.0000 0.0000 89 0.00014 0.0 0.0 -17.17428 -17.17428 -17.17428 -17.17413 0.0000 0.0000 0.0000 0.0000 90 0.00013 0.0 0.0 -17.17455 -17.17455 -17.17455 -17.17441 0.0000 0.0000 0.0000 0.0000 91 0.00012 0.0 0.0 -17.17480 -17.17480 -17.17480 -17.17468 0.0000 0.0000 0.0000 0.0000 92 0.00012 0.0 0.0 -17.17504 -17.17504 -17.17504 -17.17492 0.0000 0.0000 0.0000 0.0000 93 0.00011 0.0 0.0 -17.17526 -17.17526 -17.17526 -17.17515 0.0000 0.0000 0.0000 0.0000 94 0.00010 0.0 0.0 -17.17546 -17.17546 -17.17546 -17.17536 0.0000 0.0000 0.0000 0.0000 95 0.00009 0.0 0.0 -17.17565 -17.17565 -17.17565 -17.17556 0.0000 0.0000 0.0000 0.0000 96 0.00009 0.0 0.0 -17.17583 -17.17583 -17.17583 -17.17574 0.0000 0.0000 0.0000 0.0000 97 0.00008 0.0 0.0 -17.17600 -17.17600 -17.17600 -17.17592 0.0000 0.0000 0.0000 0.0000 98 0.00008 0.0 0.0 -17.17615 -17.17615 -17.17615 -17.17608 0.0000 0.0000 0.0000 0.0000 99 0.00007 0.0 0.0 -17.17630 -17.17630 -17.17630 -17.17623 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 100 Simulated time t = 0.12094422D-01 ps from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.668913D-04 0.1D-03 0.135920D-03 0.1D-08 0.129678D-01 0.1D+11 MAIN: convergence NOT achieved for system relaxation total energy = -17.17643 Hartree a.u. kinetic energy = 12.57497 Hartree a.u. electrostatic energy = -18.18744 Hartree a.u. esr = 0.14128 Hartree a.u. eself = 18.94976 Hartree a.u. pseudopotential energy = -9.32006 Hartree a.u. n-l pseudopotential energy = 1.95546 Hartree a.u. exchange-correlation energy = -4.19938 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.77 -12.77 -9.02 -6.81 Allocated memory (kb) = 44508 CELL_PARAMETERS 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 0.00000000 0.00000000 0.00000000 12.00000000 System Density [g/cm^3] : 0.1167 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) -0.10845583 0.07794465 -0.04082732 0.07794465 -0.28144187 0.12394384 -0.04082732 0.12394384 -0.41557917 ATOMIC_POSITIONS O 0.990000E-02 0.990000E-02 0.000000E+00 H 0.183250E+01 -0.224300E+00 -0.100000E-03 H -0.224300E+00 0.183250E+01 0.200000E-03 ATOMIC_VELOCITIES O 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 H 0.000000E+00 0.000000E+00 0.000000E+00 Forces acting on atoms (au): O -0.108569E+01 -0.987261E+00 -0.652445E-01 H -0.129678E-01 -0.145733E-02 0.338289E-02 H 0.132304E-02 0.152127E-02 -0.150399E-02 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00 0.0000 2 0.00 0.0000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 100 0.00007 0.0 0.0 -17.17643 -17.17643 -17.17643 -17.17637 0.0000 0.0000 0.0000 0.0000 writing restart file: /scratch_local/acv0/tmp//h2o_mol_51.save restart file written in 0.108 sec. Averaged Physical Quantities accomulated this run ekinc : 0.37682 0.00064 (AU) ekin : 15.03080 12.51967 (AU) epot : -30.36322 -31.64627 (AU) total energy : -13.46983 -17.16127 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -13.46983 -17.16127 (AU) econs : -13.46983 -17.16127 (AU) pressure : 79.29883 -0.37215 (Gpa) volume : 1728.00000 1728.00000 (AU) initialize : 0.82s CPU main_loop : 34.83s CPU ( 50 calls, 0.697 s avg) formf : 0.35s CPU rhoofr : 7.00s CPU ( 50 calls, 0.140 s avg) vofrho : 22.77s CPU ( 50 calls, 0.455 s avg) dforce : 4.73s CPU ( 100 calls, 0.047 s avg) calphi : 0.04s CPU ( 50 calls, 0.001 s avg) ortho : 0.17s CPU ( 50 calls, 0.003 s avg) ortho_iter : 0.00s CPU ( 50 calls, 0.000 s avg) rsg : 0.00s CPU ( 50 calls, 0.000 s avg) rhoset : 0.04s CPU ( 50 calls, 0.001 s avg) updatc : 0.03s CPU ( 50 calls, 0.001 s avg) calbec : 0.03s CPU ( 51 calls, 0.001 s avg) prefor : 0.00s CPU strucf : 0.00s CPU nlfq : 0.01s CPU ( 5 calls, 0.001 s avg) nlsm1 : 0.03s CPU ( 51 calls, 0.001 s avg) nlsm2 : 0.01s CPU ( 5 calls, 0.001 s avg) fft : 13.11s CPU ( 400 calls, 0.033 s avg) ffts : 1.81s CPU ( 50 calls, 0.036 s avg) fftw : 5.66s CPU ( 300 calls, 0.019 s avg) CP : 35.80s CPU time, 37.31s wall time This run was terminated on: 8:52:36 14Jul2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=