RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-1.in Program CP v.6.5 starts on 24Apr2020 at 20:24:24 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors MPI processes distributed on 1 nodes Fft bands division: nmany = 1 Reading input from o2-us-para-pbe-1.in Job Title: O2 Crystal Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pbe-rrkjus.UPF file type is UPF v.2 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 50 Print out every 10 MD Steps Reads from unit = 53 Writes to unit = 53 MD Simulation time step = 12.00 Electronic fictitious mass (emass) = 800.00 emass cut-off = 1.80 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 4432.73 [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 = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9 NOTA BENE: refg, mmx = 0.050000 5760 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 verlet algorithm for electron dynamics with friction frice = 0.2000 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Local Spin Density calculation Number of Electrons= 12 Spins up = 7, occupations: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Spins down = 5, occupations: 1.00 1.00 1.00 1.00 1.00 Exchange and correlations functionals ------------------------------------- Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) Ions Simulation Parameters -------------------------- Ions are not allowed to move Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 3.260309 2.287244 5.163090 3.260309 2.287244 7.479148 Ionic position read from input file Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM 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 2749 1369 349 108671 38401 4801 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 60 60 60 60 60 60 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60 Local number of cell to store the grid ( nrxx ) = 216000 Number of x-y planes for each processors: | 60, 60 | Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 45 45 45 45 45 45 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 Local number of cell to store the grid ( nrxx ) = 91125 Number of x-y planes for each processors: | 45, 45 | Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 24 24 24 24 24 24 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 Local number of cell to store the grid ( nrxx ) = 13824 unit vectors of box grid cell in real space: in reciprocal space: 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 54336 54336 54336 54336.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 19201 19201 19201 19201.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 2401 2401 2401 2401.00 Small box Mesh ngb = 3490 not distributed to processors System geometry initialization ------------------------------ ibrav = 14 cell parameters read from input file unit vectors of box grid cell in real space: in reciprocal space: 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00000 with 1 procs Constraints matrixes will be distributed block like on ortho sub-group = 1* 1 procs Pseudopotentials initialization ------------------------------- is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3 qqq -0.1022 0.5410 0.0000 0.0000 0.5410 -2.5883 0.0000 0.0000 0.0000 0.0000 0.2297 0.2861 0.0000 0.0000 0.2861 0.3565 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 0.4798 -1.3236 0.0000 0.0000 -1.3236 2.2757 0.0000 0.0000 0.0000 0.0000 0.6278 0.8512 0.0000 0.0000 0.8512 1.1500 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 Wave Initialization: random initial wave-functions Occupation number from init spin = 1 nbnd = 7 1.00 1.00 1.00 1.00 1.00 1.00 1.00 spin = 2 nbnd = 5 1.00 1.00 1.00 1.00 1.00 formf: eself= 28.72384 formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274 formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975 Delta V(G=0): 0.021817Ry, 0.593660eV from rhoofr: total integrated electronic density spin up in g-space = 7.000000 in r-space = 7.000000 spin down in g-space = 5.000000 in r-space = 5.000000 Total Electronic Pressure (GPa) 198.12498 0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 2.108332164180823 0.0 0.00 13.840486465769 13.840486465769 13.840486465769 15.948818629950 0.0000 0.0000 0.0000 0.0000 2 6.022050547641506 0.0 0.00 6.949952077791 6.949952077791 6.949952077791 12.972002625432 0.0000 0.0000 0.0000 0.0000 3 9.822827065810763 0.0 0.00 -3.633161131483 -3.633161131483 -3.633161131483 6.189665934328 0.0000 0.0000 0.0000 0.0000 4 10.908413871936595 0.0 0.00 -13.131936804062 -13.131936804062 -13.131936804062 -2.223522932125 0.0000 0.0000 0.0000 0.0000 5 9.512430015149601 0.0 0.00 -19.886610859025 -19.886610859025 -19.886610859025 -10.374180843875 0.0000 0.0000 0.0000 0.0000 6 7.138027497027188 0.0 0.00 -24.136526676385 -24.136526676385 -24.136526676385 -16.998499179358 0.0000 0.0000 0.0000 0.0000 7 4.710664067334170 0.0 0.00 -26.308682708957 -26.308682708957 -26.308682708957 -21.598018641623 0.0000 0.0000 0.0000 0.0000 8 2.910236709864596 0.0 0.00 -27.440154817677 -27.440154817677 -27.440154817677 -24.529918107812 0.0000 0.0000 0.0000 0.0000 9 1.870999055137512 0.0 0.00 -28.265139772321 -28.265139772321 -28.265139772321 -26.394140717184 0.0000 0.0000 0.0000 0.0000 10 1.324106436200805 0.0 0.00 -28.984537743607 -28.984537743607 -28.984537743607 -27.660431307406 0.0000 0.0000 0.0000 0.0000 11 1.002773486535917 0.0 0.00 -29.590803852823 -29.590803852823 -29.590803852823 -28.588030366287 0.0000 0.0000 0.0000 0.0000 12 0.772387882483735 0.0 0.00 -30.066746952414 -30.066746952414 -30.066746952414 -29.294359069931 0.0000 0.0000 0.0000 0.0000 13 0.588275257159832 0.0 0.00 -30.421900544112 -30.421900544112 -30.421900544112 -29.833625286952 0.0000 0.0000 0.0000 0.0000 14 0.440676745291959 0.0 0.00 -30.680373703703 -30.680373703703 -30.680373703703 -30.239696958411 0.0000 0.0000 0.0000 0.0000 15 0.328081012860229 0.0 0.00 -30.870240617378 -30.870240617378 -30.870240617378 -30.542159604518 0.0000 0.0000 0.0000 0.0000 16 0.247810279633667 0.0 0.00 -31.016462757436 -31.016462757436 -31.016462757436 -30.768652477803 0.0000 0.0000 0.0000 0.0000 17 0.193984369924838 0.0 0.00 -31.136868748574 -31.136868748574 -31.136868748574 -30.942884378649 0.0000 0.0000 0.0000 0.0000 18 0.158851522054065 0.0 0.00 -31.241554484852 -31.241554484852 -31.241554484852 -31.082702962798 0.0000 0.0000 0.0000 0.0000 19 0.134937375626276 0.0 0.00 -31.334621159151 -31.334621159151 -31.334621159151 -31.199683783525 0.0000 0.0000 0.0000 0.0000 20 0.116567176696952 0.0 0.00 -31.416688645550 -31.416688645550 -31.416688645550 -31.300121468853 0.0000 0.0000 0.0000 0.0000 21 0.100419717325266 0.0 0.00 -31.487230414793 -31.487230414793 -31.487230414793 -31.386810697467 0.0000 0.0000 0.0000 0.0000 22 0.085241842137570 0.0 0.00 -31.546129780669 -31.546129780669 -31.546129780669 -31.460887938532 0.0000 0.0000 0.0000 0.0000 23 0.071027378754041 0.0 0.00 -31.594158268852 -31.594158268852 -31.594158268852 -31.523130890098 0.0000 0.0000 0.0000 0.0000 24 0.058151736752999 0.0 0.00 -31.632671922775 -31.632671922775 -31.632671922775 -31.574520186022 0.0000 0.0000 0.0000 0.0000 25 0.046859687702269 0.0 0.00 -31.663126688303 -31.663126688303 -31.663126688303 -31.616267000601 0.0000 0.0000 0.0000 0.0000 26 0.037164838816240 0.0 0.00 -31.686815412652 -31.686815412652 -31.686815412652 -31.649650573836 0.0000 0.0000 0.0000 0.0000 27 0.028961003008559 0.0 0.00 -31.704856437767 -31.704856437767 -31.704856437767 -31.675895434759 0.0000 0.0000 0.0000 0.0000 28 0.022135122585809 0.0 0.00 -31.718276266903 -31.718276266903 -31.718276266903 -31.696141144318 0.0000 0.0000 0.0000 0.0000 29 0.016596613977187 0.0 0.00 -31.728053585306 -31.728053585306 -31.728053585306 -31.711456971329 0.0000 0.0000 0.0000 0.0000 30 0.012244795941484 0.0 0.00 -31.735086639394 -31.735086639394 -31.735086639394 -31.722841843452 0.0000 0.0000 0.0000 0.0000 31 0.008936165873221 0.0 0.00 -31.740129822694 -31.740129822694 -31.740129822694 -31.731193656821 0.0000 0.0000 0.0000 0.0000 32 0.006488653870328 0.0 0.00 -31.743761932757 -31.743761932757 -31.743761932757 -31.737273278887 0.0000 0.0000 0.0000 0.0000 33 0.004711729179266 0.0 0.00 -31.746399957068 -31.746399957068 -31.746399957068 -31.741688227889 0.0000 0.0000 0.0000 0.0000 34 0.003434666396229 0.0 0.00 -31.748335109296 -31.748335109296 -31.748335109296 -31.744900442900 0.0000 0.0000 0.0000 0.0000 35 0.002520213786475 0.0 0.00 -31.749769731904 -31.749769731904 -31.749769731904 -31.747249518118 0.0000 0.0000 0.0000 0.0000 36 0.001865394727494 0.0 0.00 -31.750845789123 -31.750845789123 -31.750845789123 -31.748980394395 0.0000 0.0000 0.0000 0.0000 37 0.001395569496807 0.0 0.00 -31.751663775566 -31.751663775566 -31.751663775566 -31.750268206069 0.0000 0.0000 0.0000 0.0000 38 0.001057164904655 0.0 0.00 -31.752294772346 -31.752294772346 -31.752294772346 -31.751237607442 0.0000 0.0000 0.0000 0.0000 39 0.000811752789827 0.0 0.00 -31.752788719906 -31.752788719906 -31.752788719906 -31.751976967116 0.0000 0.0000 0.0000 0.0000 40 0.000631870748457 0.0 0.00 -31.753180524335 -31.753180524335 -31.753180524335 -31.752548653587 0.0000 0.0000 0.0000 0.0000 41 0.000498097534293 0.0 0.00 -31.753494659893 -31.753494659893 -31.753494659893 -31.752996562359 0.0000 0.0000 0.0000 0.0000 42 0.000396905034222 0.0 0.00 -31.753748532722 -31.753748532722 -31.753748532722 -31.753351627688 0.0000 0.0000 0.0000 0.0000 43 0.000319003944898 0.0 0.00 -31.753954829194 -31.753954829194 -31.753954829194 -31.753635825250 0.0000 0.0000 0.0000 0.0000 44 0.000258064014727 0.0 0.00 -31.754123077867 -31.754123077867 -31.754123077867 -31.753865013852 0.0000 0.0000 0.0000 0.0000 45 0.000209753704532 0.0 0.00 -31.754260628009 -31.754260628009 -31.754260628009 -31.754050874304 0.0000 0.0000 0.0000 0.0000 46 0.000171058202798 0.0 0.00 -31.754373261650 -31.754373261650 -31.754373261650 -31.754202203447 0.0000 0.0000 0.0000 0.0000 47 0.000139824895581 0.0 0.00 -31.754465588870 -31.754465588870 -31.754465588870 -31.754325763975 0.0000 0.0000 0.0000 0.0000 48 0.000114474970731 0.0 0.00 -31.754541319952 -31.754541319952 -31.754541319952 -31.754426844982 0.0000 0.0000 0.0000 0.0000 49 0.000093822729569 0.0 0.00 -31.754603470701 -31.754603470701 -31.754603470701 -31.754509647972 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 50 Pressure of Nuclei (GPa) 0.00000 50 Pressure Total (GPa) -0.00041 50 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) total energy = -31.75465449771 Hartree a.u. kinetic energy = 13.26877 Hartree a.u. electrostatic energy = -28.32796 Hartree a.u. esr = 0.31950 Hartree a.u. eself = 28.72384 Hartree a.u. pseudopotential energy = -16.81952 Hartree a.u. n-l pseudopotential energy = 6.93596 Hartree a.u. exchange-correlation energy = -6.81191 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -32.70 -20.48 -13.32 -13.32 -13.31 -6.89 -6.89 Eigenvalues (eV), kp = 1 , spin = 2 -31.42 -18.62 -12.43 -11.35 -11.35 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] : 0.2075203704 System Volume [A.U.^3] : 1728.0000000000 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) -0.22560089 -0.00158616 0.04135426 -0.00158616 -0.21907131 0.06052513 0.04135440 0.06052530 0.44344882 ATOMIC_POSITIONS O 0.32603090000000E+01 0.22872440000000E+01 0.51630900000000E+01 O 0.32603090000000E+01 0.22872440000000E+01 0.74791480000000E+01 ATOMIC_VELOCITIES O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Forces acting on atoms (au): O 0.14542988192974E-02 -0.18127949057600E-02 -0.17352259685292E-01 O 0.23607463160442E-02 0.26418563131358E-02 0.17533503706757E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 0.0000E+00 50 0.000076958838933 0.0 0.00 -31.754654497708 -31.754654497708 -31.754654497708 -31.754577538869 0.0000 0.0000 0.0000 0.0000 writing restart file (with schema): ./o2_53.save/ restart : 0.00s CPU 0.01s WALL ( 1 calls) Averaged Physical Quantities accumulated this run ekinc : 1.21651 1.21651 (AU) ekin : 13.14811 13.14811 (AU) epot : -47.67929 -47.67929 (AU) total energy : -28.20601 -28.20601 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -28.20601 -28.20601 (AU) econs : -28.20601 -28.20601 (AU) pressure : 9.11535 9.11535 (Gpa) volume : 1728.00000 1728.00000 (AU) Called by MAIN_LOOP: initialize : 1.56s CPU 1.66s WALL ( 1 calls) main_loop : 14.07s CPU 15.03s WALL ( 50 calls) cpr_total : 14.08s CPU 15.04s WALL ( 1 calls) Called by INIT_RUN: Called by CPR: cpr_md : 14.08s CPU 15.04s WALL ( 50 calls) move_electro : 13.91s CPU 14.86s WALL ( 50 calls) Called by move_electrons: rhoofr : 2.95s CPU 3.01s WALL ( 51 calls) vofrho : 9.21s CPU 10.16s WALL ( 51 calls) dforce : 0.53s CPU 0.53s WALL ( 306 calls) calphi : 0.01s CPU 0.01s WALL ( 51 calls) newd : 1.38s CPU 1.39s WALL ( 51 calls) nlfl : 0.00s CPU 0.00s WALL ( 51 calls) Called by ortho: ortho_iter : 0.00s CPU 0.00s WALL ( 102 calls) rsg : 0.01s CPU 0.01s WALL ( 102 calls) rhoset : 0.00s CPU 0.00s WALL ( 102 calls) sigset : 0.00s CPU 0.00s WALL ( 102 calls) tauset : 0.00s CPU 0.00s WALL ( 102 calls) ortho : 0.04s CPU 0.04s WALL ( 51 calls) updatc : 0.00s CPU 0.00s WALL ( 51 calls) Small boxes: rhov : 0.19s CPU 0.19s WALL ( 51 calls) fftb : 0.80s CPU 0.81s WALL ( 5000 calls) Low-level routines: prefor : 0.01s CPU 0.01s WALL ( 51 calls) nlfq : 0.03s CPU 0.03s WALL ( 51 calls) nlsm1 : 0.01s CPU 0.01s WALL ( 52 calls) nlsm2 : 0.03s CPU 0.03s WALL ( 51 calls) fft : 1.92s CPU 1.98s WALL ( 1174 calls) ffts : 0.08s CPU 0.08s WALL ( 102 calls) fftw : 0.68s CPU 0.68s WALL ( 918 calls) betagx : 0.70s CPU 0.70s WALL ( 1 calls) qradx : 0.48s CPU 0.48s WALL ( 1 calls) gram : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 1.26s CPU 1.28s WALL ( 1 calls) init_dim : 0.01s CPU 0.01s WALL ( 1 calls) newnlinit : 0.01s CPU 0.03s WALL ( 1 calls) from_scratch : 0.26s CPU 0.34s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.01s CPU 0.01s WALL ( 52 calls) CP : 15.76s CPU 16.83s WALL This run was terminated on: 20:24:41 24Apr2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=