Program CP v.5.0.2 starts on 14Apr2014 at 12:24:30 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.php Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/espresso/pseudo/O_US.van file type is 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/espresso/pseudo/H_US.van file type is 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 [KBar] 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 ( 1 4 3 4 0) EXX-fraction = 0.00 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: iverbosity = 0 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 98 24 4214 4214 524 Max 100 100 26 4228 4228 534 Sum 3181 3181 793 135043 135043 16879 Tot 1591 1591 397 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 64 64 64 64 64 2 1 1 32 Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64 Local number of cell to store the grid ( nrxx ) = 8192 Number of x-y planes for each processors: nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 2 2 2 2 2 2 2 2 nr3l = 2 2 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 64 64 64 64 64 2 1 1 32 Array leading dimensions ( nr1x, nr2x, nr3x ) = 64 64 64 Local number of cell to store the grid ( nrxx ) = 8192 Number of x-y planes for each processors: nr3sl = 2 2 2 2 2 2 2 2 2 2 nr3sl = 2 2 2 2 2 2 2 2 2 2 nr3sl = 2 2 2 2 2 2 2 2 2 2 nr3sl = 2 2 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 ( nrxx ) = 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 Global(ngm_g) MinLocal MaxLocal Average 67522 2107 2114 2110.06 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 67522 2107 2114 2110.06 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 8440 262 267 263.75 Small box Mesh ngb = 243 not distributed to processors System geometry initialization ------------------------------ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cp_read_cell (5): cannot open restart file for reading: /root/tmp//h2o_mol_50.save/data-file.xml %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...