Program CP v.5.0.2 starts on 14Apr2014 at 12:29:37 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 Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'NONE', ignored Warning: card / ignored Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/espresso/pseudo/O.pz-rrkjus.UPF file type is UPF v.1 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Reading pseudopotential for specie # 2 from file : /home/espresso/pseudo/Mg.pz-n-vbc.UPF file type is UPF v.1 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 20 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 10.00 Electronic fictitious mass (emass) = 250.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 8865.47 [AU] ibrav = 1 alat = 15.91200000 a1 = 15.91200000 0.00000000 0.00000000 a2 = 0.00000000 15.91200000 0.00000000 a3 = 0.00000000 0.00000000 15.91200000 b1 = 0.06284565 0.00000000 0.00000000 b2 = 0.00000000 0.06284565 0.00000000 b3 = 0.00000000 0.00000000 0.06284565 omega = 4028.78703053 Energy Cut-offs --------------- Ecutwfc = 20.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 80.0 Ry Gcutwfc = 11.3 , Gcutrho = 32.0 Gcuts = 22.7 NOTA BENE: refg, mmx = 0.050000 3840 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30 verlet algorithm for electron dynamics with friction frice = 0.0500 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electron = 256, of States = 128 Occupation numbers : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Using Local Density Approximation with Exchange functional: SLATER Correlation functional: PERDEW AND ZUNGER Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 192 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 = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.) 0.066300 0.066300 4.044300 4.044300 4.044300 4.044300 4.044300 0.066300 8.022300 0.066300 4.044300 8.022300 0.066300 0.066300 12.000300 4.044300 4.044300 12.000300 4.044300 0.066300 15.978300 0.066300 4.044300 15.978300 0.066300 8.022300 4.044300 4.044300 12.000300 4.044300 4.044300 8.022300 8.022300 0.066300 12.000300 8.022300 0.066300 8.022300 12.000300 4.044300 12.000300 12.000300 4.044300 8.022300 15.978300 0.066300 12.000300 15.978300 8.022300 0.066300 4.044300 12.000300 4.044300 4.044300 12.000300 0.066300 8.022300 8.022300 4.044300 8.022300 8.022300 0.066300 12.000300 12.000300 4.044300 12.000300 12.000300 0.066300 15.978300 8.022300 4.044300 15.978300 8.022300 8.022300 4.044300 12.000300 12.000300 4.044300 12.000300 8.022300 8.022300 8.022300 12.000300 8.022300 8.022300 8.022300 12.000300 12.000300 12.000300 12.000300 12.000300 8.022300 15.978300 8.022300 12.000300 15.978300 Species 2 atoms = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.) 0.066300 0.066300 0.066300 4.044300 4.044300 0.066300 4.044300 0.066300 4.044300 0.066300 4.044300 4.044300 0.066300 0.066300 8.022300 4.044300 4.044300 8.022300 4.044300 0.066300 12.000300 0.066300 4.044300 12.000300 0.066300 8.022300 0.066300 4.044300 12.000300 0.066300 4.044300 8.022300 4.044300 0.066300 12.000300 4.044300 0.066300 8.022300 8.022300 4.044300 12.000300 8.022300 4.044300 8.022300 12.000300 0.066300 12.000300 12.000300 8.022300 0.066300 0.066300 12.000300 4.044300 0.066300 12.000300 0.066300 4.044300 8.022300 4.044300 4.044300 8.022300 0.066300 8.022300 12.000300 4.044300 8.022300 12.000300 0.066300 12.000300 8.022300 4.044300 12.000300 8.022300 8.022300 0.066300 12.000300 12.000300 0.066300 12.000300 8.022300 4.044300 8.022300 12.000300 4.044300 8.022300 8.022300 8.022300 12.000300 12.000300 8.022300 12.000300 8.022300 12.000300 8.022300 12.000300 12.000300 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 ===================================== | BERRY PHASE ELECTRIC FIELD 1 ===================================== | direction = 3 | intensity = 0.00100 a.u. ===================================== Verbosity: iverbosity = 0 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 15.9120 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 15.9120 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 15.9120 0.0000 0.0000 1.0000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 50 11 4308 1502 185 Max 102 52 14 4314 1536 194 Sum 3233 1609 405 137929 48693 6043 Tot 1617 805 203 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 72 72 72 72 72 3 1 1 32 Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72 Local number of cell to store the grid ( nrxx ) = 15552 Number of x-y planes for each processors: nr3l = 3 3 3 3 3 3 3 3 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. 45 45 45 45 45 2 1 1 32 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 Local number of cell to store the grid ( nrxx ) = 4050 Number of x-y planes for each processors: nr3sl = 2 2 2 2 2 2 2 2 2 2 nr3sl = 2 2 2 1 1 1 1 1 1 1 nr3sl = 1 1 1 1 1 1 1 1 1 1 nr3sl = 1 1 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 30 30 30 30 30 30 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 30 30 30 Local number of cell to store the grid ( nrxx ) = 27000 unit vectors of box grid cell in real space: in reciprocal space: 6.6300 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.6300 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.6300 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 68965 2154 2157 2155.16 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 24347 751 768 760.84 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 3022 93 97 94.44 Small box Mesh ngb = 4970 not distributed to processors System geometry initialization ------------------------------ ibrav = 1 cell parameters 15.91200 0.00000 0.00000 0.00000 15.91200 0.00000 0.00000 0.00000 15.91200 unit vectors of box grid cell in real space: in reciprocal space: 6.6300 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.6300 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 6.6300 0.0000 0.0000 1.0000 Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00287 with 1 procs Constraints matrixes will be distributed block like on ortho sub-group = 1* 1 procs Pseudopotentials initialization ------------------------------- nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 4970 1 865 3 qqq -0.0987 0.4865 0.0000 0.0000 0.4865 -2.1787 0.0000 0.0000 0.0000 0.0000 0.2330 0.2950 0.0000 0.0000 0.2950 0.3737 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 0.4817 -1.2813 0.0000 0.0000 -1.2813 2.3075 0.0000 0.0000 0.0000 0.0000 0.6338 0.8752 0.0000 0.0000 0.8752 1.2039 Specie: 2 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 1 3 indv= 2 ang. mom= 1 4 indv= 2 ang. mom= 1 dion 3.2181 0.0000 0.0000 12.0575 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: /root/tmp//mgo_50.save restart file read in 0.704 sec. formf: eself= 1021.29224 formf: vps(g=0)= -0.0002486 rhops(g=0)= -0.0014748 formf: sum_g vps(g)= 1.0836538 sum_g rhops(g)= -4.2308845 formf: vps(g=0)= 0.0012136 rhops(g=0)= -0.0004916 formf: sum_g vps(g)= 1.6241241 sum_g rhops(g)= -1.4102948 Delta V(G=0): 0.049906Ry, 1.358014eV Initial random displacement of el. coordinates Amplitude = 0.020000 Initialize Berry phase electric field Additional found: 0 Additional found: 0 Additional found: 0 Additional found: 0 #not found, gtable: 405.00000000000000 #not found, gtabin: 405.00000000000000 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 3 ******** 0.0 141.3 -140.89645 -140.88103 -140.83806 75.93664 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 14.355407 Ionic dipole 1 1.060800 4 ******** 0.0 70.6 -531.25380 -531.23758 -531.21613 -177.85718 0.0000 0.0000 0.0000 0.0000 Elct. dipole 1 15.089807 Ionic dipole 1 1.134774 diff = 0.2971171931D-01 iter = 31 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine ortho (31): max number of iterations exceeded %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...