=------------------------------------------------------------------------------= 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: 8:52:36 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 newton equations 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 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 Zero initial momentum for ions 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 NOT all atoms are allowed to move indx ..x.. ..y.. ..z.. 1 F F F Ionic temperature is not controlled 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= 100 Electronic velocities set to zero 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 Ions Velocities set to ZERO Electronic Velocities set to ZERO 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 WARNING setting to ZERO ions, electrons and cell velocities without setting to ZERO all velocities could generate meaningles trajectories ESR (real part of Ewald sum) = 0.14127921D+00 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 101 0.00002 0.0 0.0 -17.17656 -17.17656 -17.17656 -17.17655 0.0000 0.0000 0.0000 0.0000 102 0.00013 0.0 0.3 -17.17668 -17.17668 -17.17668 -17.17655 0.0000 0.0000 0.0000 0.0000 103 0.00035 0.0 0.7 -17.17691 -17.17691 -17.17690 -17.17655 0.0000 0.0000 0.0000 0.0000 104 0.00064 0.0 1.2 -17.17721 -17.17721 -17.17720 -17.17655 0.0000 0.0000 0.0000 0.0000 105 0.00097 0.0 1.8 -17.17754 -17.17754 -17.17752 -17.17655 0.0000 0.0000 0.0000 0.0000 106 0.00129 0.0 2.3 -17.17787 -17.17787 -17.17784 -17.17656 0.0000 0.0000 0.0000 0.0000 107 0.00155 0.0 2.6 -17.17814 -17.17814 -17.17811 -17.17656 0.0000 0.0000 0.0000 0.0000 108 0.00173 0.0 2.8 -17.17832 -17.17832 -17.17829 -17.17656 0.0000 0.0000 0.0000 0.0000 109 0.00181 0.0 2.7 -17.17839 -17.17839 -17.17836 -17.17656 0.0000 0.0000 0.0000 0.0000 110 0.00176 0.0 2.5 -17.17834 -17.17834 -17.17832 -17.17656 0.0000 0.0000 0.0000 0.0000 111 0.00161 0.0 2.2 -17.17819 -17.17819 -17.17817 -17.17656 0.0000 0.0000 0.0000 0.0000 112 0.00137 0.0 1.8 -17.17794 -17.17794 -17.17792 -17.17655 0.0000 0.0000 0.0000 0.0000 113 0.00108 0.0 1.5 -17.17764 -17.17764 -17.17763 -17.17655 0.0000 0.0000 0.0000 0.0000 114 0.00077 0.0 1.2 -17.17733 -17.17733 -17.17732 -17.17655 0.0000 0.0000 0.0000 0.0000 115 0.00049 0.0 1.0 -17.17704 -17.17704 -17.17703 -17.17654 0.0000 0.0000 0.0000 0.0000 116 0.00027 0.0 0.9 -17.17682 -17.17682 -17.17681 -17.17654 0.0000 0.0000 0.0000 0.0000 117 0.00014 0.0 0.9 -17.17669 -17.17669 -17.17668 -17.17654 0.0000 0.0000 0.0000 0.0000 118 0.00012 0.0 1.1 -17.17667 -17.17667 -17.17666 -17.17654 0.0000 0.0000 0.0000 0.0000 119 0.00020 0.0 1.5 -17.17676 -17.17676 -17.17674 -17.17654 0.0000 0.0000 0.0000 0.0000 120 0.00037 0.0 1.9 -17.17693 -17.17693 -17.17691 -17.17654 0.0000 0.0000 0.0000 0.0000 121 0.00060 0.0 2.4 -17.17717 -17.17717 -17.17715 -17.17654 0.0000 0.0000 0.0000 0.0000 122 0.00087 0.0 3.0 -17.17745 -17.17745 -17.17742 -17.17655 0.0000 0.0000 0.0000 0.0000 123 0.00114 0.0 3.5 -17.17772 -17.17772 -17.17768 -17.17655 0.0000 0.0000 0.0000 0.0000 124 0.00136 0.0 3.9 -17.17795 -17.17795 -17.17791 -17.17655 0.0000 0.0000 0.0000 0.0000 125 0.00152 0.0 4.2 -17.17812 -17.17812 -17.17808 -17.17655 0.0000 0.0000 0.0000 0.0000 126 0.00160 0.0 4.3 -17.17820 -17.17820 -17.17816 -17.17655 0.0000 0.0000 0.0000 0.0000 127 0.00159 0.0 4.1 -17.17819 -17.17819 -17.17814 -17.17655 0.0000 0.0000 0.0000 0.0000 128 0.00149 0.0 3.7 -17.17808 -17.17808 -17.17805 -17.17655 0.0000 0.0000 0.0000 0.0000 129 0.00133 0.0 3.2 -17.17791 -17.17791 -17.17788 -17.17655 0.0000 0.0000 0.0000 0.0000 130 0.00112 0.0 2.5 -17.17769 -17.17769 -17.17767 -17.17655 0.0000 0.0000 0.0000 0.0000 131 0.00089 0.0 1.7 -17.17746 -17.17746 -17.17744 -17.17655 0.0000 0.0000 0.0000 0.0000 132 0.00067 0.0 1.1 -17.17723 -17.17723 -17.17722 -17.17655 0.0000 0.0000 0.0000 0.0000 133 0.00050 0.0 0.6 -17.17705 -17.17705 -17.17705 -17.17655 0.0000 0.0000 0.0000 0.0000 134 0.00038 0.0 0.3 -17.17694 -17.17694 -17.17693 -17.17655 0.0000 0.0000 0.0000 0.0000 135 0.00034 0.0 0.2 -17.17689 -17.17689 -17.17689 -17.17655 0.0000 0.0000 0.0000 0.0000 136 0.00037 0.0 0.4 -17.17693 -17.17693 -17.17693 -17.17655 0.0000 0.0000 0.0000 0.0000 137 0.00047 0.0 0.7 -17.17703 -17.17703 -17.17703 -17.17655 0.0000 0.0000 0.0000 0.0000 138 0.00062 0.0 1.2 -17.17719 -17.17719 -17.17718 -17.17655 0.0000 0.0000 0.0000 0.0000 139 0.00081 0.0 1.7 -17.17738 -17.17738 -17.17736 -17.17655 0.0000 0.0000 0.0000 0.0000 140 0.00099 0.0 2.1 -17.17757 -17.17757 -17.17755 -17.17656 0.0000 0.0000 0.0000 0.0000 141 0.00116 0.0 2.5 -17.17774 -17.17774 -17.17772 -17.17656 0.0000 0.0000 0.0000 0.0000 142 0.00129 0.0 2.7 -17.17787 -17.17787 -17.17785 -17.17656 0.0000 0.0000 0.0000 0.0000 143 0.00137 0.0 2.7 -17.17795 -17.17795 -17.17792 -17.17655 0.0000 0.0000 0.0000 0.0000 144 0.00138 0.0 2.6 -17.17796 -17.17796 -17.17793 -17.17655 0.0000 0.0000 0.0000 0.0000 145 0.00133 0.0 2.3 -17.17791 -17.17791 -17.17789 -17.17655 0.0000 0.0000 0.0000 0.0000 146 0.00124 0.0 2.0 -17.17781 -17.17781 -17.17779 -17.17655 0.0000 0.0000 0.0000 0.0000 147 0.00110 0.0 1.6 -17.17767 -17.17767 -17.17765 -17.17655 0.0000 0.0000 0.0000 0.0000 148 0.00095 0.0 1.2 -17.17751 -17.17751 -17.17750 -17.17654 0.0000 0.0000 0.0000 0.0000 149 0.00081 0.0 0.9 -17.17736 -17.17736 -17.17735 -17.17654 0.0000 0.0000 0.0000 0.0000 150 0.00068 0.0 0.7 -17.17723 -17.17723 -17.17722 -17.17654 0.0000 0.0000 0.0000 0.0000 writing restart file: /scratch_local/acv0/tmp//h2o_mol_51.save restart file written in 0.107 sec. Averaged Physical Quantities accomulated this run ekinc : 0.25152 0.00093 (AU) ekin : 14.21951 12.59694 (AU) epot : -30.81929 -31.73144 (AU) total energy : -14.70572 -17.17750 (AU) temperature : 0.63224 1.89672 (K ) enthalpy : -14.70572 -17.17750 (AU) econs : -14.70572 -17.17748 (AU) pressure : 52.83831 -0.08273 (Gpa) volume : 1728.00000 1728.00000 (AU) initialize : 0.79s CPU main_loop : 34.99s CPU ( 50 calls, 0.700 s avg) formf : 0.32s CPU rhoofr : 7.43s CPU ( 50 calls, 0.149 s avg) vofrho : 22.32s CPU ( 50 calls, 0.446 s avg) dforce : 4.51s CPU ( 100 calls, 0.045 s avg) calphi : 0.04s CPU ( 50 calls, 0.001 s avg) ortho : 0.19s CPU ( 50 calls, 0.004 s avg) ortho_iter : 0.00s CPU ( 50 calls, 0.000 s avg) rsg : 0.00s CPU ( 50 calls, 0.000 s avg) rhoset : 0.05s 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 : 0.01s CPU ( 51 calls, 0.000 s avg) strucf : 0.23s CPU ( 51 calls, 0.004 s avg) nlfq : 0.11s CPU ( 50 calls, 0.002 s avg) nlsm1 : 0.03s CPU ( 51 calls, 0.001 s avg) nlsm2 : 0.11s CPU ( 50 calls, 0.002 s avg) fft : 12.48s CPU ( 400 calls, 0.031 s avg) ffts : 1.96s CPU ( 50 calls, 0.039 s avg) fftw : 5.67s CPU ( 300 calls, 0.019 s avg) CP : 35.94s CPU time, 37.17s wall time This run was terminated on: 8:53:13 14Jul2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=