=------------------------------------------------------------------------------= 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: 16:11:11 28Apr2008 Serial Build Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/espresso/pseudo/O_US.van file type is 1: Vanderbilt US PP ============================================================ | pseudopotential report for atomic species: 1 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | oxygen PBE exchange-corr | | z = 8. zv( 1) = 6. exfact = 5.00000 | | ifpcor = 0 atomic energy = -31.58351 Ry | | index orbital occupation energy | | 1 200 2.00 -1.76 | | 2 210 4.00 -0.66 | | rinner = 0.7000 0.7000 0.7000 | | new generation scheme: | | nbeta = 4 kkbeta = 519 rcloc = 1.0000 | | ibeta l epsilon rcut | | 1 0 -1.76 1.20 | | 2 0 -0.66 1.20 | | 3 1 -1.76 1.20 | | 4 1 -0.66 1.20 | ============================================================ Reading pseudopotential for specie # 2 from file : /home/giannozz/espresso/pseudo/H_US.van file type is 1: Vanderbilt US PP ============================================================ | pseudopotential report for atomic species: 2 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | hydrogen PBE exchange-corr | | z = 1. zv( 2) = 1. exfact = 5.00000 | | ifpcor = 0 atomic energy = -0.91772 Ry | | index orbital occupation energy | | 1 100 1.00 -0.48 | | rinner = 0.5000 | | new generation scheme: | | nbeta = 1 kkbeta = 271 rcloc = 0.6000 | | ibeta l epsilon rcut | | 1 0 -0.48 0.80 | ============================================================ Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 0 reset_counters Number of MD Steps = 200 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 51 MD Simulation time step = 6.00 Electronic fictitious mass (emass) = 350.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [GPa] wmass (calculated) = 2770.46 [AU] ibrav = 1 alat = 20.00000000 a1 = 20.00000000 0.00000000 0.00000000 a2 = 0.00000000 20.00000000 0.00000000 a3 = 0.00000000 0.00000000 20.00000000 b1 = 0.05000000 0.00000000 0.00000000 b2 = 0.00000000 0.05000000 0.00000000 b3 = 0.00000000 0.00000000 0.05000000 omega = 8000.00000000 Energy Cut-offs --------------- Ecutwfc = 25.0 Ry, Ecutrho = 100.0 Ry, Ecuts = 100.0 Ry Gcutwfc = 15.9 , Gcutrho = 31.8 Gcuts = 31.8 NOTA BENE: refg, mmx = 0.050000 2400 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.50E-07, max = 250 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: PERDEW AND WANG Using Generalized Gradient Corrections with Exchange functional: PERDEW BURKE ERNZERHOF Correlation functional: PERDEW BURKE ERNZERHOF Exchange-correlation = PBE (1434) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 9 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 = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.) 10.000000 10.000000 10.000000 Species 2 atoms = 2 mass = 3645.78 (a.u.), 2.00 (amu) rcmax = 0.50 (a.u.) 11.732500 9.675700 10.000000 9.675700 11.732500 10.000000 Ionic position will be re-read from restart file All atoms are allowed to move Ionic temperature is not controlled 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 20.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 20.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 20.0000 0.0000 0.0000 1.0000 Stick Mesh ---------- nst = 1591, nstw = 397, nsts = 1591 PEs n.st n.stw n.sts n.g n.gw n.gs 1 3181 793 3181 135043 16879 135043 0 3181 793 3181 135043 16879 135043 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 64 64 64 64 64 64 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64 Local number of cell to store the grid ( nnrx ) = 262144 Number of x-y planes for each processors: nr3l = 64 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 64 64 64 64 64 64 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64 Local number of cell to store the grid ( nnrx ) = 262144 Number of x-y planes for each processors: nr3sl = 64 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 10 10 10 10 10 10 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10 Local number of cell to store the grid ( nnrx ) = 1000 unit vectors of box grid cell in real space: in reciprocal space: 3.1250 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 3.1250 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 3.1250 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh PE Global(ngmt) Local(ngm) MaxLocal(ngmx) 1 67522 67522 67522 Smooth Mesh PE Global(ngst) Local(ngs) MaxLocal(ngsx) 1 67522 67522 67522 Wave function Mesh PE Global(ngwt) Local(ngw) MaxLocal(ngwx) 1 8440 8440 8440 Small box Mesh ngb = 243 not distributed to processors System geometry initialization ------------------------------ Scaled positions from standard input O 0.500000E+00 0.500000E+00 0.500000E+00 H 0.586625E+00 0.483785E+00 0.500000E+00 H 0.483785E+00 0.586625E+00 0.500000E+00 ibrav = 1 cell parameters 20.00000 0.00000 0.00000 0.00000 20.00000 0.00000 0.00000 0.00000 20.00000 !----------------------------------! ! ! ! ADIABATIC SWITCHING OF THE FIELD ! ! ! !----------------------------------! Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 243 1 519 3 qqq -0.2814 -0.1752 0.0000 0.0000 -0.1752 -0.1519 0.0000 0.0000 0.0000 0.0000 3.4543 -1.8676 0.0000 0.0000 -1.8676 0.9140 nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 243 2 271 1 qqq 9.4958 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 1.1855 -0.0482 0.0000 0.0000 -0.0482 -0.1194 0.0000 0.0000 0.0000 0.0000 24.3757 -18.2972 0.0000 0.0000 -18.2972 13.6557 Specie: 2 1 indv= 1 ang. mom= 0 dion 3.3279 ------------------------DYNAMICS IN THE WANNIER BASIS-------------------------- DYNAMICS PARAMETERS FICTITIOUS MASS PARAMETER USED FOR SPREAD OPTIMIZATION = 1500.0 TIME STEP USED FOR DAMPED DYNAMICS = 5.0000000 DAMPING COEFFICIENT USED FOR WANNIER FUNCTION SPREAD OPTIMIZATION = 0.3000000 20 STEPS OF DAMPED MOLECULAR DYNAMICS FOR OPTIMIZATION OF THE SPREAD AVERAGE WANNIER FUNCTION SPREAD WRITTEN TO FORT.24 INDIVIDUAL WANNIER FUNCTION SPREAD WRITTEN TO /h2o_mol.spr WANNIER CENTERS WRITTEN TO /h2o_mol.wfc SOME PERTINENT RUN-TIME INFORMATION WRITTEN TO FORT.27 ------------------------------------------------------------------------------- IBRAV SELECTED: 1 WANNIER SETUP : check G vectors and weights inw = 1: 1 0 0 1.000000 inw = 2: 0 1 0 1.000000 inw = 3: 0 0 1 1.000000 Translations to be done 3 ibrav selected: 1 1 : 1 0 0 2 : 0 1 0 3 : 0 0 1 Translation 1 for 8440 G vectors Translation 2 for 8440 G vectors Translation 3 for 8440 G vectors GRID MAPPING DONE DYNAMICS IN THE PRESENCE OF AN EXTERNAL ELECTRIC FIELD POLARIZATION CONTRIBUTION OUTPUT TO FORT.28 IN THE FOLLOWING FORMAT EFX, EFY, EFZ, ELECTRIC ENTHALPY(ELECTRONIC), ELECTRIC ENTHALPY(IONIC) E0(x) = 0.0000000 E0(y) = 0.0000000 E0(z) = 0.0000000 E1(x) = 0.0000000 E1(y) = 0.0000000 E1(z) = 0.0050000 FIELD WILL BE TURNED ON ADIBATICALLY OVER 100 STEPS 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: /h2o_mol_50.save restart file read in 0.019 sec. formf: eself= 30.31961 formf: vps(g=0)= -0.0002325 rhops(g=0)= -0.0007500 formf: sum_g vps(g)= -0.4490836 sum_g rhops(g)= -4.2852036 formf: vps(g=0)= -0.0000709 rhops(g=0)= -0.0001250 formf: sum_g vps(g)= -0.7398336 sum_g rhops(g)= -0.7142006 Delta V(G=0): 0.000785Ry, 0.021372eV nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 0.00000 0.0 0.7 -17.20048 -17.20048 -17.20047 -17.20047 0.0000 0.0000 0.0000 0.0000 2 0.00001 0.0 6.0 -17.20016 -17.20016 -17.20008 -17.20007 0.0000 0.0000 0.0000 0.0000 3 0.00006 0.0 16.0 -17.20033 -17.20033 -17.20010 -17.20004 0.0000 0.0000 0.0000 0.0000 4 0.00007 0.0 30.2 -17.20055 -17.20055 -17.20012 -17.20006 0.0000 0.0000 0.0000 0.0000 5 0.00006 0.0 47.6 -17.20082 -17.20082 -17.20014 -17.20008 0.0000 0.0000 0.0000 0.0000 6 0.00006 0.0 67.7 -17.20113 -17.20116 -17.20019 -17.20014 0.0000 0.0000 0.0000 0.0000 7 0.00011 0.0 89.9 -17.20148 -17.20148 -17.20020 -17.20009 0.0000 0.0000 0.0000 0.0000 8 0.00019 0.0 113.9 -17.20188 -17.20188 -17.20025 -17.20007 0.0000 0.0000 0.0000 0.0000 9 0.00026 0.0 139.6 -17.20229 -17.20229 -17.20030 -17.20005 0.0000 0.0000 0.0000 0.0000 10 0.00027 0.0 166.7 -17.20271 -17.20235 -17.19998 -17.19971 0.0000 0.0000 0.0000 0.0000 11 0.00021 0.0 194.7 -17.20313 -17.20258 -17.19980 -17.19959 0.0000 0.0000 0.0000 0.0000 12 0.00020 0.0 222.8 -17.20355 -17.20355 -17.20038 -17.20017 0.0000 0.0000 0.0000 0.0000 13 0.00023 0.0 250.1 -17.20397 -17.20397 -17.20040 -17.20018 0.0000 0.0000 0.0000 0.0000 14 0.00025 0.0 275.3 -17.20435 -17.20435 -17.20043 -17.20018 0.0000 0.0000 0.0000 0.0000 15 0.00025 0.0 297.7 -17.20469 -17.20469 -17.20045 -17.20019 0.0000 0.0000 0.0000 0.0000 16 0.00026 0.0 316.4 -17.20497 -17.20198 -17.19747 -17.19721 0.0000 0.0000 0.0000 0.0000 17 0.00031 0.0 331.2 -17.20522 -17.20132 -17.19660 -17.19629 0.0000 0.0000 0.0000 0.0000 18 0.00039 0.0 342.1 -17.20543 -17.20043 -17.19555 -17.19516 0.0000 0.0000 0.0000 0.0000 19 0.00047 0.0 349.5 -17.20558 -17.20558 -17.20060 -17.20013 0.0000 0.0000 0.0000 0.0000 20 0.00050 0.0 353.8 -17.20566 -17.21349 -17.20845 -17.20795 0.0000 0.0000 0.0000 0.0000 21 0.00037 0.0 355.3 -17.20568 -17.21529 -17.21023 -17.20985 0.0000 0.0000 0.0000 0.0000 22 0.00029 0.0 354.1 -17.20565 -17.20565 -17.20061 -17.20032 0.0000 0.0000 0.0000 0.0000 23 0.00028 0.0 350.3 -17.20559 -17.20559 -17.20060 -17.20032 0.0000 0.0000 0.0000 0.0000 24 0.00025 0.0 343.6 -17.20547 -17.20547 -17.20057 -17.20032 0.0000 0.0000 0.0000 0.0000 25 0.00022 0.0 333.8 -17.20530 -17.20530 -17.20054 -17.20032 0.0000 0.0000 0.0000 0.0000 26 0.00020 0.0 320.7 -17.20508 -17.22794 -17.22336 -17.22317 0.0000 0.0000 0.0000 0.0000 27 0.00019 0.0 304.5 -17.20484 -17.23132 -17.22698 -17.22679 0.0000 0.0000 0.0000 0.0000 28 0.00026 0.0 285.6 -17.20458 -17.20458 -17.20051 -17.20025 0.0000 0.0000 0.0000 0.0000 29 0.00026 0.0 264.8 -17.20429 -17.20430 -17.20052 -17.20026 0.0000 0.0000 0.0000 0.0000 30 0.00022 0.0 243.4 -17.20262 -17.20262 -17.19915 -17.19893 0.0000 0.0000 0.0000 0.0000 31 0.00018 0.0 222.1 -17.20230 -17.24692 -17.24375 -17.24357 0.0000 0.0000 0.0000 0.0000 32 0.00021 0.0 201.4 -17.20200 -17.20200 -17.19913 -17.19892 0.0000 0.0000 0.0000 0.0000 33 0.00023 0.0 181.6 -17.20170 -17.14579 -17.14320 -17.14297 0.0000 0.0000 0.0000 0.0000 34 0.00015 0.0 162.9 -17.20141 -17.13930 -17.13698 -17.13682 0.0000 0.0000 0.0000 0.0000 35 0.00011 0.0 145.1 -17.20112 -17.20113 -17.19906 -17.19895 0.0000 0.0000 0.0000 0.0000 36 0.00008 0.0 128.4 -17.20084 -17.12523 -17.12340 -17.12332 0.0000 0.0000 0.0000 0.0000 37 0.00009 0.0 112.6 -17.20059 -17.20061 -17.19900 -17.19891 0.0000 0.0000 0.0000 0.0000 38 0.00008 0.0 98.0 -17.20037 -17.08727 -17.08588 -17.08580 0.0000 0.0000 0.0000 0.0000 39 0.00010 0.0 84.8 -17.20018 -17.20020 -17.19900 -17.19890 0.0000 0.0000 0.0000 0.0000 40 0.00006 0.0 73.5 -17.20001 -17.09339 -17.09235 -17.09229 0.0000 0.0000 0.0000 0.0000 41 0.00007 0.0 64.3 -17.19987 -17.22867 -17.22776 -17.22769 0.0000 0.0000 0.0000 0.0000 42 0.00005 0.0 57.6 -17.19976 -17.07591 -17.07509 -17.07503 0.0000 0.0000 0.0000 0.0000 43 0.00007 0.0 53.5 -17.19971 -17.06688 -17.06612 -17.06605 0.0000 0.0000 0.0000 0.0000 44 0.00007 0.0 52.0 -17.19969 -17.05767 -17.05693 -17.05686 0.0000 0.0000 0.0000 0.0000 45 0.00006 0.0 53.1 -17.19970 -17.19974 -17.19898 -17.19892 0.0000 0.0000 0.0000 0.0000 46 0.00005 0.0 56.5 -17.19972 -17.03880 -17.03800 -17.03795 0.0000 0.0000 0.0000 0.0000 47 0.00005 0.0 62.2 -17.19980 -17.02924 -17.02836 -17.02830 0.0000 0.0000 0.0000 0.0000 48 0.00006 0.0 70.1 -17.19992 -17.01962 -17.01862 -17.01856 0.0000 0.0000 0.0000 0.0000 49 0.00006 0.0 80.2 -17.20007 -17.00997 -17.00883 -17.00876 0.0000 0.0000 0.0000 0.0000 50 0.00006 0.0 92.5 -17.20024 -16.95031 -16.94899 -16.94893 0.0000 0.0000 0.0000 0.0000 51 0.00006 0.0 106.8 -17.20044 -17.25298 -17.25146 -17.25139 0.0000 0.0000 0.0000 0.0000 52 0.00008 0.0 123.0 -17.20067 -16.98109 -16.97934 -16.97926 0.0000 0.0000 0.0000 0.0000 53 0.00010 0.0 140.8 -17.20094 -16.97164 -16.96963 -16.96954 0.0000 0.0000 0.0000 0.0000 54 0.00011 0.0 159.9 -17.20123 -16.96229 -16.96001 -16.95989 0.0000 0.0000 0.0000 0.0000 55 0.00012 0.0 180.0 -17.20152 -16.89092 -16.88835 -16.88823 0.0000 0.0000 0.0000 0.0000 56 0.00013 0.0 200.7 -17.20183 -17.26643 -17.26357 -17.26344 0.0000 0.0000 0.0000 0.0000 57 0.00016 0.0 221.9 -17.20214 -17.26903 -17.26587 -17.26571 0.0000 0.0000 0.0000 0.0000 58 0.00021 0.0 243.2 -17.20246 -16.85742 -16.85395 -16.85374 0.0000 0.0000 0.0000 0.0000 59 0.00020 0.0 264.5 -17.20278 -16.91804 -16.91428 -16.91407 0.0000 0.0000 0.0000 0.0000 60 0.00020 0.0 285.6 -17.20308 -16.90986 -16.90579 -16.90559 0.0000 0.0000 0.0000 0.0000 61 0.00022 0.0 306.0 -17.20338 -16.82655 -16.82219 -16.82196 0.0000 0.0000 0.0000 0.0000 62 0.00026 0.0 326.0 -17.20522 -16.81850 -16.81386 -16.81360 0.0000 0.0000 0.0000 0.0000 63 0.00027 0.0 344.8 -17.20552 -17.28496 -17.28005 -17.27978 0.0000 0.0000 0.0000 0.0000 64 0.00023 0.0 361.5 -17.20575 -16.80043 -16.79527 -16.79505 0.0000 0.0000 0.0000 0.0000 65 0.00022 0.0 375.4 -17.20594 -16.79199 -16.78664 -16.78642 0.0000 0.0000 0.0000 0.0000 66 0.00022 0.0 386.2 -17.20609 -16.78393 -16.77842 -16.77820 0.0000 0.0000 0.0000 0.0000 67 0.00023 0.0 393.6 -17.20619 -16.77628 -16.77067 -16.77044 0.0000 0.0000 0.0000 0.0000 68 0.00025 0.0 397.5 -17.20626 -16.76906 -16.76340 -16.76315 0.0000 0.0000 0.0000 0.0000 69 0.00026 0.0 397.8 -17.20628 -16.76225 -16.75658 -16.75633 0.0000 0.0000 0.0000 0.0000 70 0.00025 0.0 394.6 -17.20623 -17.29657 -17.29095 -17.29070 0.0000 0.0000 0.0000 0.0000 71 0.00023 0.0 387.7 -17.20610 -16.74982 -16.74429 -16.74406 0.0000 0.0000 0.0000 0.0000 72 0.00023 0.0 377.1 -17.20594 -16.74425 -16.73887 -16.73865 0.0000 0.0000 0.0000 0.0000 73 0.00023 0.0 362.8 -17.20573 -16.73906 -16.73389 -16.73367 0.0000 0.0000 0.0000 0.0000 74 0.00022 0.0 345.0 -17.20546 -16.73427 -16.72935 -16.72914 0.0000 0.0000 0.0000 0.0000 75 0.00020 0.0 324.0 -17.20516 -17.30050 -17.29589 -17.29569 0.0000 0.0000 0.0000 0.0000 76 0.00021 0.0 300.2 -17.20478 -16.72577 -16.72150 -16.72129 0.0000 0.0000 0.0000 0.0000 77 0.00018 0.0 274.0 -17.20438 -16.72212 -16.71821 -16.71803 0.0000 0.0000 0.0000 0.0000 78 0.00018 0.0 246.3 -17.20398 -16.71880 -16.71529 -16.71511 0.0000 0.0000 0.0000 0.0000 79 0.00017 0.0 217.5 -17.20356 -16.71582 -16.71272 -16.71255 0.0000 0.0000 0.0000 0.0000 80 0.00015 0.0 188.4 -17.20313 -17.30142 -17.29873 -17.29858 0.0000 0.0000 0.0000 0.0000 81 0.00011 0.0 159.6 -17.20268 -16.71078 -16.70850 -16.70839 0.0000 0.0000 0.0000 0.0000 82 0.00010 0.0 131.8 -17.20226 -16.70875 -16.70688 -16.70677 0.0000 0.0000 0.0000 0.0000 83 0.00010 0.0 105.5 -17.20187 -16.70700 -16.70550 -16.70540 0.0000 0.0000 0.0000 0.0000 84 0.00008 0.0 81.5 -17.20153 -17.30103 -17.29987 -17.29979 0.0000 0.0000 0.0000 0.0000 85 0.00006 0.0 60.4 -17.20120 -16.70424 -16.70338 -16.70332 0.0000 0.0000 0.0000 0.0000 86 0.00004 0.0 42.7 -17.20093 -16.70325 -16.70264 -16.70260 0.0000 0.0000 0.0000 0.0000 87 0.00003 0.0 28.9 -17.20072 -16.70245 -16.70204 -16.70201 0.0000 0.0000 0.0000 0.0000 88 0.00004 0.0 19.5 -17.20059 -16.70187 -16.70160 -16.70156 0.0000 0.0000 0.0000 0.0000 89 0.00004 0.0 14.4 -17.20053 -16.70147 -16.70127 -16.70122 0.0000 0.0000 0.0000 0.0000 90 0.00004 0.0 13.9 -17.20053 -16.70122 -16.70103 -16.70099 0.0000 0.0000 0.0000 0.0000 91 0.00004 0.0 17.8 -17.20059 -16.70111 -16.70086 -16.70082 0.0000 0.0000 0.0000 0.0000 92 0.00006 0.0 25.9 -17.20072 -16.70113 -16.70076 -16.70070 0.0000 0.0000 0.0000 0.0000 93 0.00009 0.0 37.9 -17.20092 -16.70126 -16.70072 -16.70063 0.0000 0.0000 0.0000 0.0000 94 0.00011 0.0 53.6 -17.20118 -16.70148 -16.70071 -16.70060 0.0000 0.0000 0.0000 0.0000 95 0.00012 0.0 72.5 -17.20147 -16.70175 -16.70072 -16.70060 0.0000 0.0000 0.0000 0.0000 96 0.00013 0.0 94.1 -17.20180 -16.70207 -16.70073 -16.70060 0.0000 0.0000 0.0000 0.0000 97 0.00015 0.0 117.8 -17.20217 -16.70244 -16.70076 -16.70061 0.0000 0.0000 0.0000 0.0000 98 0.00017 0.0 143.0 -17.20258 -17.30284 -17.30081 -17.30063 0.0000 0.0000 0.0000 0.0000 99 0.00019 0.0 168.9 -17.20297 -16.70321 -16.70080 -16.70062 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 100 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20337 Hartree a.u. kinetic energy = 7.89488 Hartree a.u. electrostatic energy = -23.63568 Hartree a.u. esr = 0.00199 Hartree a.u. eself = 30.31961 Hartree a.u. pseudopotential energy = -1.77286 Hartree a.u. n-l pseudopotential energy = 4.52955 Hartree a.u. exchange-correlation energy = -4.21926 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -25.50 -12.80 -9.50 -7.19 Allocated memory (kb) = 94136 CELL_PARAMETERS 20.00000000 0.00000000 0.00000000 0.00000000 20.00000000 0.00000000 0.00000000 0.00000000 20.00000000 System Density [g/cm^3] : 0.0280 Center of mass square displacement (a.u.): 0.000000 ATOMIC_POSITIONS O 0.997384E+01 0.997384E+01 0.100000E+02 H 0.117766E+02 0.984081E+01 0.100003E+02 H 0.984085E+01 0.117767E+02 0.999973E+01 ATOMIC_VELOCITIES O -0.914210E-04 -0.913682E-04 0.233414E-06 H 0.827931E-03 -0.969419E-04 0.842079E-06 H -0.965636E-04 0.827887E-03 -0.270939E-05 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 51.29 0.0014 2 266.63 0.0292 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 100 0.00019 0.0 194.8 -17.20337 -17.30364 -17.30086 -17.30067 0.0000 0.0000 0.0000 0.0000 writing restart file: /h2o_mol_51.save restart file written in 0.071 sec. 101 0.00028 0.0 220.0 -17.20373 -16.70398 -16.70084 -16.70057 0.0000 0.0000 0.0000 0.0000 102 0.00029 0.0 243.8 -17.20410 -16.70436 -16.70089 -16.70060 0.0000 0.0000 0.0000 0.0000 103 0.00028 0.0 265.6 -17.20444 -16.70471 -16.70092 -16.70064 0.0000 0.0000 0.0000 0.0000 104 0.00027 0.0 285.0 -17.20476 -16.70502 -16.70096 -16.70069 0.0000 0.0000 0.0000 0.0000 105 0.00024 0.0 301.6 -17.20503 -17.30529 -17.30099 -17.30075 0.0000 0.0000 0.0000 0.0000 106 0.00027 0.0 315.3 -17.20522 -16.70546 -16.70096 -16.70069 0.0000 0.0000 0.0000 0.0000 107 0.00024 0.0 325.9 -17.20539 -16.70564 -16.70100 -16.70076 0.0000 0.0000 0.0000 0.0000 108 0.00023 0.0 333.1 -17.20551 -16.70576 -16.70102 -16.70079 0.0000 0.0000 0.0000 0.0000 109 0.00024 0.0 336.9 -17.20557 -16.70583 -16.70103 -16.70079 0.0000 0.0000 0.0000 0.0000 110 0.00026 0.0 337.3 -17.20557 -16.70583 -16.70103 -16.70077 0.0000 0.0000 0.0000 0.0000 111 0.00028 0.0 334.1 -17.20552 -16.70578 -16.70102 -16.70074 0.0000 0.0000 0.0000 0.0000 112 0.00029 0.0 327.6 -17.20542 -16.70568 -16.70102 -16.70072 0.0000 0.0000 0.0000 0.0000 113 0.00031 0.0 318.0 -17.20529 -16.70555 -16.70102 -16.70072 0.0000 0.0000 0.0000 0.0000 114 0.00031 0.0 305.6 -17.20512 -16.70538 -16.70103 -16.70072 0.0000 0.0000 0.0000 0.0000 115 0.00028 0.0 290.9 -17.20490 -16.70516 -16.70102 -16.70074 0.0000 0.0000 0.0000 0.0000 116 0.00024 0.0 274.3 -17.20464 -16.70491 -16.70100 -16.70075 0.0000 0.0000 0.0000 0.0000 117 0.00021 0.0 256.9 -17.20280 -16.70307 -16.69941 -16.69920 0.0000 0.0000 0.0000 0.0000 118 0.00019 0.0 238.9 -17.20253 -16.70280 -16.69939 -16.69921 0.0000 0.0000 0.0000 0.0000 119 0.00017 0.0 220.4 -17.20225 -16.70252 -16.69938 -16.69921 0.0000 0.0000 0.0000 0.0000 120 0.00016 0.0 201.4 -17.20196 -16.70223 -16.69936 -16.69920 0.0000 0.0000 0.0000 0.0000 121 0.00014 0.0 182.4 -17.20166 -16.70193 -16.69933 -16.69919 0.0000 0.0000 0.0000 0.0000 122 0.00013 0.0 163.5 -17.20136 -16.70163 -16.69930 -16.69918 0.0000 0.0000 0.0000 0.0000 123 0.00012 0.0 144.9 -17.20109 -16.70136 -16.69929 -16.69917 0.0000 0.0000 0.0000 0.0000 124 0.00012 0.0 127.1 -17.20083 -16.70110 -16.69929 -16.69917 0.0000 0.0000 0.0000 0.0000 125 0.00010 0.0 110.2 -17.20057 -16.70084 -16.69927 -16.69917 0.0000 0.0000 0.0000 0.0000 126 0.00008 0.0 94.6 -17.20033 -16.70060 -16.69925 -16.69917 0.0000 0.0000 0.0000 0.0000 127 0.00007 0.0 80.5 -17.20011 -16.70039 -16.69924 -16.69917 0.0000 0.0000 0.0000 0.0000 128 0.00007 0.0 68.2 -17.19994 -16.70021 -16.69924 -16.69917 0.0000 0.0000 0.0000 0.0000 129 0.00006 0.0 57.8 -17.19979 -16.70006 -16.69924 -16.69918 0.0000 0.0000 0.0000 0.0000 130 0.00005 0.0 49.7 -17.19967 -16.69994 -16.69923 -16.69918 0.0000 0.0000 0.0000 0.0000 131 0.00004 0.0 43.8 -17.19957 -16.69984 -16.69922 -16.69918 0.0000 0.0000 0.0000 0.0000 132 0.00004 0.0 40.2 -17.19951 -16.69979 -16.69921 -16.69918 0.0000 0.0000 0.0000 0.0000 133 0.00005 0.0 38.8 -17.19950 -16.69978 -16.69922 -16.69918 0.0000 0.0000 0.0000 0.0000 134 0.00006 0.0 39.8 -17.19953 -16.69980 -16.69924 -16.69918 0.0000 0.0000 0.0000 0.0000 135 0.00006 0.0 43.0 -17.19958 -16.69986 -16.69924 -16.69919 0.0000 0.0000 0.0000 0.0000 136 0.00005 0.0 48.6 -17.19966 -16.69994 -16.69924 -16.69919 0.0000 0.0000 0.0000 0.0000 137 0.00006 0.0 56.5 -17.19978 -16.70006 -16.69925 -16.69919 0.0000 0.0000 0.0000 0.0000 138 0.00007 0.0 66.7 -17.19994 -16.70021 -16.69926 -16.69919 0.0000 0.0000 0.0000 0.0000 139 0.00008 0.0 79.1 -17.20014 -16.70041 -16.69928 -16.69920 0.0000 0.0000 0.0000 0.0000 140 0.00009 0.0 93.6 -17.20035 -16.70062 -16.69929 -16.69920 0.0000 0.0000 0.0000 0.0000 141 0.00009 0.0 109.8 -17.20058 -16.70086 -16.69929 -16.69920 0.0000 0.0000 0.0000 0.0000 142 0.00011 0.0 127.6 -17.20085 -16.70112 -16.69930 -16.69919 0.0000 0.0000 0.0000 0.0000 143 0.00014 0.0 146.7 -17.20115 -16.70142 -16.69933 -16.69919 0.0000 0.0000 0.0000 0.0000 144 0.00016 0.0 166.7 -17.20146 -16.70173 -16.69936 -16.69920 0.0000 0.0000 0.0000 0.0000 145 0.00017 0.0 187.5 -17.20178 -16.70205 -16.69938 -16.69921 0.0000 0.0000 0.0000 0.0000 146 0.00017 0.0 208.8 -17.20210 -16.70237 -16.69939 -16.69922 0.0000 0.0000 0.0000 0.0000 147 0.00019 0.0 230.3 -17.20243 -16.70269 -16.69941 -16.69922 0.0000 0.0000 0.0000 0.0000 148 0.00021 0.0 251.8 -17.20276 -16.70302 -16.69944 -16.69923 0.0000 0.0000 0.0000 0.0000 149 0.00022 0.0 272.9 -17.20309 -16.70335 -16.69946 -16.69924 0.0000 0.0000 0.0000 0.0000 150 0.00023 0.0 293.3 -17.20340 -16.70366 -16.69948 -16.69926 0.0000 0.0000 0.0000 0.0000 151 0.00022 0.0 313.0 -17.20524 -16.70551 -16.70105 -16.70082 0.0000 0.0000 0.0000 0.0000 152 0.00023 0.0 331.5 -17.20551 -16.70578 -16.70106 -16.70082 0.0000 0.0000 0.0000 0.0000 153 0.00025 0.0 348.1 -17.20576 -16.70603 -16.70107 -16.70082 0.0000 0.0000 0.0000 0.0000 154 0.00027 0.0 362.3 -17.20598 -16.70624 -16.70108 -16.70081 0.0000 0.0000 0.0000 0.0000 155 0.00028 0.0 373.6 -17.20614 -16.70641 -16.70109 -16.70081 0.0000 0.0000 0.0000 0.0000 156 0.00028 0.0 381.8 -17.20625 -16.70652 -16.70108 -16.70079 0.0000 0.0000 0.0000 0.0000 157 0.00030 0.0 386.6 -17.20631 -16.70658 -16.70107 -16.70077 0.0000 0.0000 0.0000 0.0000 158 0.00032 0.0 387.8 -17.20633 -16.70660 -16.70108 -16.70076 0.0000 0.0000 0.0000 0.0000 159 0.00033 0.0 385.5 -17.20630 -16.70657 -16.70107 -16.70075 0.0000 0.0000 0.0000 0.0000 160 0.00032 0.0 379.6 -17.20620 -16.70647 -16.70106 -16.70074 0.0000 0.0000 0.0000 0.0000 161 0.00030 0.0 370.3 -17.20604 -16.70631 -16.70103 -16.70073 0.0000 0.0000 0.0000 0.0000 162 0.00029 0.0 357.7 -17.20583 -16.70610 -16.70100 -16.70071 0.0000 0.0000 0.0000 0.0000 163 0.00027 0.0 342.0 -17.20559 -17.30586 -17.30098 -17.30071 0.0000 0.0000 0.0000 0.0000 164 0.00029 0.0 323.4 -17.20529 -17.30553 -17.30092 -17.30063 0.0000 0.0000 0.0000 0.0000 165 0.00033 0.0 302.2 -17.20494 -17.30518 -17.30088 -17.30054 0.0000 0.0000 0.0000 0.0000 166 0.00037 0.0 278.8 -17.20453 -16.70478 -16.70081 -16.70043 0.0000 0.0000 0.0000 0.0000 167 0.00026 0.0 253.7 -17.20412 -16.70439 -16.70078 -16.70052 0.0000 0.0000 0.0000 0.0000 168 0.00018 0.0 227.5 -17.20371 -16.70398 -16.70074 -16.70055 0.0000 0.0000 0.0000 0.0000 169 0.00015 0.0 200.6 -17.20330 -16.70356 -16.70070 -16.70055 0.0000 0.0000 0.0000 0.0000 170 0.00015 0.0 173.9 -17.20288 -16.70314 -16.70066 -16.70051 0.0000 0.0000 0.0000 0.0000 171 0.00018 0.0 147.9 -17.20249 -17.30274 -17.30063 -17.30045 0.0000 0.0000 0.0000 0.0000 172 0.00012 0.0 123.5 -17.20209 -16.70232 -16.70056 -16.70043 0.0000 0.0000 0.0000 0.0000 173 0.00015 0.0 101.4 -17.20175 -16.70200 -16.70055 -16.70040 0.0000 0.0000 0.0000 0.0000 174 0.00015 0.0 82.2 -17.20145 -16.90170 -16.90053 -16.90038 0.0000 0.0000 0.0000 0.0000 175 0.00013 0.0 66.6 -17.20120 -16.90145 -16.90050 -16.90037 0.0000 0.0000 0.0000 0.0000 176 0.00012 0.0 54.8 -17.20099 -16.90124 -16.90046 -16.90034 0.0000 0.0000 0.0000 0.0000 177 0.00011 0.0 47.2 -17.20085 -16.90110 -16.90043 -16.90032 0.0000 0.0000 0.0000 0.0000 178 0.00008 0.0 43.9 -17.20078 -16.90104 -16.90041 -16.90033 0.0000 0.0000 0.0000 0.0000 179 0.00007 0.0 44.7 -17.20079 -16.90104 -16.90041 -16.90034 0.0000 0.0000 0.0000 0.0000 180 0.00005 0.0 49.6 -17.20085 -16.90111 -16.90040 -16.90035 0.0000 0.0000 0.0000 0.0000 181 0.00005 0.0 58.4 -17.20099 -17.50124 -17.50041 -17.50036 0.0000 0.0000 0.0000 0.0000 182 0.00011 0.0 71.0 -17.20116 -17.50140 -17.50039 -17.50028 0.0000 0.0000 0.0000 0.0000 183 0.00026 0.0 86.8 -17.20139 -16.70163 -16.70039 -16.70013 0.0000 0.0000 0.0000 0.0000 184 0.00027 0.0 105.6 -17.20159 -16.90185 -16.90035 -16.90008 0.0000 0.0000 0.0000 0.0000 185 0.00023 0.0 126.6 -17.20190 -16.70216 -16.70036 -16.70013 0.0000 0.0000 0.0000 0.0000 186 0.00018 0.0 149.4 -17.20222 -16.70249 -16.70036 -16.70019 0.0000 0.0000 0.0000 0.0000 187 0.00015 0.0 173.1 -17.20257 -16.70284 -16.70038 -16.70023 0.0000 0.0000 0.0000 0.0000 188 0.00015 0.0 197.0 -17.20294 -16.70321 -16.70040 -16.70025 0.0000 0.0000 0.0000 0.0000 189 0.00017 0.0 220.5 -17.20331 -16.70358 -16.70043 -16.70026 0.0000 0.0000 0.0000 0.0000 190 0.00020 0.0 243.0 -17.20367 -17.30393 -17.30047 -17.30028 0.0000 0.0000 0.0000 0.0000 191 0.00019 0.0 263.9 -17.20399 -17.30422 -17.30046 -17.30027 0.0000 0.0000 0.0000 0.0000 192 0.00022 0.0 282.8 -17.20426 -16.70450 -16.70047 -16.70025 0.0000 0.0000 0.0000 0.0000 193 0.00022 0.0 299.3 -17.20451 -16.70478 -16.70051 -16.70029 0.0000 0.0000 0.0000 0.0000 194 0.00024 0.0 313.0 -17.20473 -16.70500 -16.70054 -16.70030 0.0000 0.0000 0.0000 0.0000 195 0.00026 0.0 323.7 -17.20490 -16.70517 -16.70055 -16.70030 0.0000 0.0000 0.0000 0.0000 196 0.00026 0.0 331.1 -17.20501 -16.70528 -16.70056 -16.70030 0.0000 0.0000 0.0000 0.0000 197 0.00026 0.0 335.0 -17.20507 -16.70533 -16.70056 -16.70030 0.0000 0.0000 0.0000 0.0000 198 0.00026 0.0 335.4 -17.20508 -16.70535 -16.70057 -16.70030 0.0000 0.0000 0.0000 0.0000 199 0.00026 0.0 332.3 -17.20506 -17.30532 -17.30059 -17.30032 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 200 from rhoofr: total integrated electronic density in g-space = 8.000000 in r-space = 8.000000 total energy = -17.20497 Hartree a.u. kinetic energy = 7.80633 Hartree a.u. electrostatic energy = -23.59375 Hartree a.u. esr = 0.00118 Hartree a.u. eself = 30.31961 Hartree a.u. pseudopotential energy = -1.74434 Hartree a.u. n-l pseudopotential energy = 4.51370 Hartree a.u. exchange-correlation energy = -4.18692 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.90 -13.13 -8.82 -7.07 Allocated memory (kb) = 94136 CELL_PARAMETERS 20.00000000 0.00000000 0.00000000 0.00000000 20.00000000 0.00000000 0.00000000 0.00000000 20.00000000 System Density [g/cm^3] : 0.0280 Center of mass square displacement (a.u.): 0.000000 ATOMIC_POSITIONS O 0.999211E+01 0.999216E+01 0.100000E+02 H 0.118289E+02 0.964196E+01 0.100024E+02 H 0.964243E+01 0.118290E+02 0.999756E+01 ATOMIC_VELOCITIES O -0.823051E-04 -0.822689E-04 0.643465E-06 H 0.103717E-02 -0.379607E-03 0.377913E-05 H -0.378725E-03 0.103776E-02 -0.892684E-05 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 41.58 0.0001 2 468.23 0.0104 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 200 0.00025 0.0 326.0 -17.20497 -17.30521 -17.30057 -17.30032 0.0000 0.0000 0.0000 0.0000 writing restart file: /h2o_mol_51.save restart file written in 0.089 sec. Averaged Physical Quantities accomulated this run ekinc : 0.00018 0.00018 (AU) ekin : 7.82053 7.82053 (AU) epot : -29.53578 -29.53578 (AU) total energy : -17.20285 -17.20285 (AU) temperature : 201.05257 201.05257 (K ) enthalpy : -16.90456 -16.90456 (AU) econs : -16.90170 -16.90170 (AU) pressure : 0.00000 0.00000 (Gpa) volume : 8000.00000 8000.00000 (AU) initialize : 1.06s CPU total_time : 106.08s CPU ( 200 calls, 0.530 s avg) formf : 0.05s CPU rhoofr : 19.19s CPU ( 200 calls, 0.096 s avg) vofrho : 64.63s CPU ( 200 calls, 0.323 s avg) dforce : 10.87s CPU ( 400 calls, 0.027 s avg) calphi : 0.19s CPU ( 200 calls, 0.001 s avg) ortho : 0.62s CPU ( 200 calls, 0.003 s avg) ortho_iter : 0.01s CPU ( 200 calls, 0.000 s avg) rsg : 0.00s CPU ( 200 calls, 0.000 s avg) rhoset : 0.05s CPU ( 200 calls, 0.000 s avg) updatc : 0.03s CPU ( 200 calls, 0.000 s avg) newd : 0.24s CPU ( 200 calls, 0.001 s avg) calbec : 0.00s CPU ( 201 calls, 0.000 s avg) prefor : 0.30s CPU ( 401 calls, 0.001 s avg) strucf : 0.54s CPU ( 201 calls, 0.003 s avg) nlfl : 0.00s CPU ( 200 calls, 0.000 s avg) nlfq : 0.67s CPU ( 200 calls, 0.003 s avg) rhov : 4.55s CPU ( 200 calls, 0.023 s avg) nlsm1 : 0.47s CPU ( 601 calls, 0.001 s avg) nlsm2 : 0.67s CPU ( 200 calls, 0.003 s avg) fft : 29.04s CPU ( 1800 calls, 0.016 s avg) ffts : 6.48s CPU ( 400 calls, 0.016 s avg) fftw : 12.11s CPU ( 1200 calls, 0.010 s avg) fftb : 0.41s CPU ( 31914 calls, 0.000 s avg) CP : 1m48.85s CPU time, 1m58.66s wall time This run was terminated on: 16:13:10 28Apr2008 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=