Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:31:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Dumping input parameters Reading input from h2o-mt-blyp-2.in Job Title: Water Molecule Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.blyp-mt.UPF file type is UPF v.1 Reading pseudopotential for specie # 2 from file : /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.blyp-vbc.UPF file type is UPF v.1 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 [KBar] 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 7680 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300 verlet algorithm for electron dynamics with friction frice = 0.2000 , grease = 1.0000 Electron dynamics : the temperature is not controlled Electronic states ----------------- Number of Electrons= 8, of States = 4 Occupation numbers : 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0 0) Ions Simulation Parameters -------------------------- Ions are not allowed to move Initial random displacement of ionic coordinates specie amplitude 2 0.200000 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 Verbosity: iverbosity = 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3673 3673 917 167037 167037 20815 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 ( nrxx ) = 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 ( nrxx ) = 373248 Number of x-y planes for each processors: nr3sl = 72 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 83519 83519 83519 83519.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 83519 83519 83519 83519.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 10408 10408 10408 10408.00 System geometry initialization ------------------------------ cell parameters read from restart file ibrav = 14 cell parameters cell at current step : h(t) 12.00000 0.00000 0.00000 0.00000 12.00000 0.00000 0.00000 0.00000 12.00000 cell at previous step : h(t-dt) 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 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.27415568 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: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save restart file read in 0.022 sec. Randomization of SCALED ionic coordinates Species 2 atoms = 2 Old Positions New Positions 0.152708 -0.018692 -0.000008 0.145814 -0.026230 0.008111 -0.018692 0.152708 0.000017 -0.015180 0.151227 -0.004431 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 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 101 0.000692473944839 0.0 0.00 -17.161626441532 -17.161626441532 -17.161626441532 -17.160933967587 0.0000 0.0000 0.0000 0.0000 102 0.002368274273217 0.0 0.00 -17.164764890115 -17.164764890115 -17.164764890115 -17.162396615842 0.0000 0.0000 0.0000 0.0000 103 0.003810665199791 0.0 0.00 -17.168920422991 -17.168920422991 -17.168920422991 -17.165109757792 0.0000 0.0000 0.0000 0.0000 104 0.004134590808715 0.0 0.00 -17.172557721598 -17.172557721598 -17.172557721598 -17.168423130789 0.0000 0.0000 0.0000 0.0000 105 0.003522702959911 0.0 0.00 -17.175035959643 -17.175035959643 -17.175035959643 -17.171513256683 0.0000 0.0000 0.0000 0.0000 106 0.002500690977760 0.0 0.00 -17.176385793736 -17.176385793736 -17.176385793736 -17.173885102758 0.0000 0.0000 0.0000 0.0000 107 0.001514276135447 0.0 0.00 -17.176948038809 -17.176948038809 -17.176948038809 -17.175433762673 0.0000 0.0000 0.0000 0.0000 108 0.000788879964314 0.0 0.00 -17.177094850171 -17.177094850171 -17.177094850171 -17.176305970207 0.0000 0.0000 0.0000 0.0000 109 0.000359028524672 0.0 0.00 -17.177093321149 -17.177093321149 -17.177093321149 -17.176734292624 0.0000 0.0000 0.0000 0.0000 110 0.000156127661486 0.0 0.00 -17.177082177335 -17.177082177335 -17.177082177335 -17.176926049674 0.0000 0.0000 0.0000 0.0000 111 0.000086298874324 0.0 0.00 -17.177105545853 -17.177105545853 -17.177105545853 -17.177019246978 0.0000 0.0000 0.0000 0.0000 112 0.000074071477838 0.0 0.00 -17.177158424548 -17.177158424548 -17.177158424548 -17.177084353070 0.0000 0.0000 0.0000 0.0000 113 0.000075161171042 0.0 0.00 -17.177221124142 -17.177221124142 -17.177221124142 -17.177145962971 0.0000 0.0000 0.0000 0.0000 114 0.000071474464245 0.0 0.00 -17.177277340679 -17.177277340679 -17.177277340679 -17.177205866215 0.0000 0.0000 0.0000 0.0000 115 0.000060427151979 0.0 0.00 -17.177319303541 -17.177319303541 -17.177319303541 -17.177258876389 0.0000 0.0000 0.0000 0.0000 116 0.000045621253262 0.0 0.00 -17.177346532547 -17.177346532547 -17.177346532547 -17.177300911294 0.0000 0.0000 0.0000 0.0000 117 0.000031244723087 0.0 0.00 -17.177362256517 -17.177362256517 -17.177362256517 -17.177331011794 0.0000 0.0000 0.0000 0.0000 118 0.000019830118149 0.0 0.00 -17.177370690056 -17.177370690056 -17.177370690056 -17.177350859938 0.0000 0.0000 0.0000 0.0000 119 0.000012064405954 0.0 0.00 -17.177375261719 -17.177375261719 -17.177375261719 -17.177363197313 0.0000 0.0000 0.0000 0.0000 120 0.000007436928158 0.0 0.00 -17.177378185836 -17.177378185836 -17.177378185836 -17.177370748908 0.0000 0.0000 0.0000 0.0000 121 0.000004974452890 0.0 0.00 -17.177380606231 -17.177380606231 -17.177380606231 -17.177375631778 0.0000 0.0000 0.0000 0.0000 122 0.000003743771587 0.0 0.00 -17.177382864854 -17.177382864854 -17.177382864854 -17.177379121083 0.0000 0.0000 0.0000 0.0000 123 0.000003078073865 0.0 0.00 -17.177384951036 -17.177384951036 -17.177384951036 -17.177381872962 0.0000 0.0000 0.0000 0.0000 124 0.000002604100587 0.0 0.00 -17.177386776357 -17.177386776357 -17.177386776357 -17.177384172256 0.0000 0.0000 0.0000 0.0000 125 0.000002169582497 0.0 0.00 -17.177388259180 -17.177388259180 -17.177388259180 -17.177386089597 0.0000 0.0000 0.0000 0.0000 126 0.000001747950199 0.0 0.00 -17.177389416669 -17.177389416669 -17.177389416669 -17.177387668719 0.0000 0.0000 0.0000 0.0000 127 0.000001361492145 0.0 0.00 -17.177390278687 -17.177390278687 -17.177390278687 -17.177388917195 0.0000 0.0000 0.0000 0.0000 128 0.000001035934233 0.0 0.00 -17.177390920782 -17.177390920782 -17.177390920782 -17.177389884848 0.0000 0.0000 0.0000 0.0000 129 0.000000782397114 0.0 0.00 -17.177391390723 -17.177391390723 -17.177391390723 -17.177390608326 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.782397D-06 0.1D-05 0.469941D-06 0.1D-03 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation * Physical Quantities at step: 130 Pressure of Nuclei (GPa) 0.00000 130 Pressure Total (GPa) 0.26969 130 total energy = -17.17739176044 Hartree a.u. kinetic energy = 12.68386 Hartree a.u. electrostatic energy = -18.17160 Hartree a.u. esr = 0.16727 Hartree a.u. eself = 18.94976 Hartree a.u. pseudopotential energy = -9.41189 Hartree a.u. n-l pseudopotential energy = 1.94615 Hartree a.u. exchange-correlation energy = -4.22392 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -24.96 -13.03 -8.87 -6.95 Allocated memory (kb) = 79992 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] : 0.1167302083 System Volume [A.U.^3] : 1728.0000000000 Center of mass square displacement (a.u.): 0.000047 Total stress (GPa) 0.78607760 -0.13971245 0.05311149 -0.13971245 0.10488264 -0.01446227 0.05311149 -0.01446227 -0.08188318 ATOMIC_POSITIONS O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00 H 0.17497638212948E+01 -0.31476531984174E+00 0.97326700745772E-01 H -0.18216408038934E+00 0.18147184097195E+01 -0.53170260144953E-01 ATOMIC_VELOCITIES O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Forces acting on atoms (au): O -0.31924940385625E-01 -0.26435985488137E-02 -0.15493702291645E-02 H 0.31597558522652E-01 -0.39343098783513E-02 0.16844443395307E-02 H 0.10998934482358E-02 0.71011441233224E-02 -0.59584494293458E-04 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 4.7243E-05 2 0.00E+00 1.3927E-02 130 0.000000596452191 0.0 0.00 -17.177391760438 -17.177391760438 -17.177391760438 -17.177391163986 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.596452D-06 0.1D-05 0.369715D-06 0.1D-03 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save restart file written in 0.055 sec. Averaged Physical Quantities accumulated this run ekinc : 0.34390 0.00068 (AU) ekin : 11.61642 12.67083 (AU) epot : -29.06186 -31.79768 (AU) total energy : -15.32778 -17.17581 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -15.32778 -17.17581 (AU) econs : -15.32778 -17.17581 (AU) pressure : 5.61068 0.24979 (Gpa) volume : 1728.00000 1728.00000 (AU) Called by MAIN_LOOP: initialize : 0.47s CPU 0.20s WALL ( 1 calls) main_loop : 12.77s CPU 7.21s WALL ( 30 calls) cpr_total : 12.79s CPU 7.30s WALL ( 1 calls) Called by INIT_RUN: init_readfil : 0.05s CPU 0.05s WALL ( 1 calls) Called by CPR: cpr_md : 12.79s CPU 7.30s WALL ( 30 calls) move_electro : 12.44s CPU 7.08s WALL ( 30 calls) Called by move_electrons: rhoofr : 1.91s CPU 1.20s WALL ( 30 calls) vofrho : 9.12s CPU 5.00s WALL ( 30 calls) dforce : 1.26s CPU 0.85s WALL ( 60 calls) calphi : 0.02s CPU 0.00s WALL ( 30 calls) nlfl : 0.00s CPU 0.00s WALL ( 30 calls) Called by ortho: ortho_iter : 0.00s CPU 0.00s WALL ( 30 calls) rsg : 0.00s CPU 0.00s WALL ( 30 calls) rhoset : 0.04s CPU 0.01s WALL ( 30 calls) sigset : 0.04s CPU 0.01s WALL ( 30 calls) tauset : 0.04s CPU 0.01s WALL ( 30 calls) ortho : 0.13s CPU 0.03s WALL ( 30 calls) updatc : 0.03s CPU 0.01s WALL ( 30 calls) Small boxes: Low-level routines: prefor : 0.01s CPU 0.00s WALL ( 31 calls) nlfq : 0.05s CPU 0.01s WALL ( 30 calls) nlsm1 : 0.01s CPU 0.00s WALL ( 31 calls) nlsm2 : 0.05s CPU 0.01s WALL ( 30 calls) fft : 2.78s CPU 2.14s WALL ( 240 calls) ffts : 0.80s CPU 0.54s WALL ( 60 calls) fftw : 1.32s CPU 1.02s WALL ( 180 calls) betagx : 0.15s CPU 0.04s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 0.38s CPU 0.10s WALL ( 1 calls) init_dim : 0.04s CPU 0.04s WALL ( 1 calls) newnlinit : 0.01s CPU 0.00s WALL ( 1 calls) from_restart : 0.03s CPU 0.03s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.01s CPU 0.00s WALL ( 31 calls) CP : 13.27s CPU 7.52s WALL This run was terminated on: 23:32: 2 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=