RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input si-vbc-lda-1.in Program CP v.6.5 starts on 24Apr2020 at 20:26:39 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 si-vbc-lda-1.in Job Title: Silicon vbc Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/Si.pz-vbc.UPF file type is UPF v.2 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 200 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 12.00 Electronic fictitious mass (emass) = 800.00 emass cut-off = 2.00 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 31117.79 [AU] ibrav = 14 alat = 10.60000000 a1 = 10.60000000 0.00000000 0.00000000 a2 = 0.00000000 10.60000000 0.00000000 a3 = 0.00000000 0.00000000 10.60000000 b1 = 0.09433962 0.00000000 0.00000000 b2 = 0.00000000 0.09433962 0.00000000 b3 = 0.00000000 0.00000000 0.09433962 omega = 1191.01600000 Energy Cut-offs --------------- Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5 modified kinetic energy functional, with parameters: ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00 NOTA BENE: refg, mmx = 0.050000 1536 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 = 0.1000 , grease = 1.0000 Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electrons= 32, of States = 16 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 Exchange and correlations functionals ------------------------------------- Exchange-correlation= SLA PZ NOGX NOGC ( 1 1 0 0 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 = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.) 0.000000 0.000000 0.000000 0.000000 5.300000 5.300000 5.300000 0.000000 5.300000 5.300000 5.300000 0.000000 2.650000 2.650000 2.650000 2.650000 7.950000 7.950000 7.950000 2.650000 7.950000 7.950000 7.950000 2.650000 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 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 577 577 145 10395 10395 1309 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 27 27 27 27 27 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 Local number of cell to store the grid ( nrxx ) = 19683 Number of x-y planes for each processors: | 27, 27 | Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 27 27 27 27 27 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 Local number of cell to store the grid ( nrxx ) = 19683 Number of x-y planes for each processors: | 27, 27 | Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 12 12 12 12 12 12 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12 Local number of cell to store the grid ( nrxx ) = 1728 unit vectors of box grid cell in real space: in reciprocal space: 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 5198 5198 5198 5198.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 5198 5198 5198 5198.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 655 655 655 655.00 Small box Mesh ngb = 448 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: 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00001 with 1 procs Constraints matrixes will be distributed block like on ortho sub-group = 1* 1 procs Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 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 0.7619 0.0000 0.0000 1.8417 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.35135651 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 nbnd = 16 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 formf: eself= 63.83076 formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 formf: vps(g=0)= -0.0082350 rhops(g=0)= -0.0030013 formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023 Delta V(G=0): 0.054021Ry, 1.469978eV from rhoofr: total integrated electronic density in g-space = 32.000000 in r-space = 32.000000 Total Electronic Pressure (GPa) 391.67806 0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 3.599469722049828 0.0 0.00 -4.538768207252 -4.538768207252 -4.538768207252 -0.939298485202 0.0000 0.0000 0.0000 0.0000 2 8.647808513865483 0.0 0.00 -12.667958719062 -12.667958719062 -12.667958719062 -4.020150205197 0.0000 0.0000 0.0000 0.0000 3 11.249160008537077 0.0 0.00 -19.682050949617 -19.682050949617 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-31.153789866216 -31.153789865166 0.0000 0.0000 0.0000 0.0000 153 0.000000000874518 0.0 0.00 -31.153789866561 -31.153789866561 -31.153789866561 -31.153789865686 0.0000 0.0000 0.0000 0.0000 154 0.000000000728283 0.0 0.00 -31.153789866847 -31.153789866847 -31.153789866847 -31.153789866119 0.0000 0.0000 0.0000 0.0000 155 0.000000000606406 0.0 0.00 -31.153789867058 -31.153789867058 -31.153789867058 -31.153789866452 0.0000 0.0000 0.0000 0.0000 156 0.000000000504833 0.0 0.00 -31.153789867189 -31.153789867189 -31.153789867189 -31.153789866684 0.0000 0.0000 0.0000 0.0000 157 0.000000000420202 0.0 0.00 -31.153789867247 -31.153789867247 -31.153789867247 -31.153789866827 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.420202D-09 0.1D-05 0.582432D-10 0.1D-09 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation * Physical Quantities at step: 158 Pressure of Nuclei (GPa) 0.00000 158 Pressure Total (GPa) -0.80547 158 total energy = -31.15378986725 Hartree a.u. kinetic energy = 12.29609 Hartree a.u. electrostatic energy = -38.46068 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 63.83076 Hartree a.u. pseudopotential energy = -3.03679 Hartree a.u. n-l pseudopotential energy = 7.53602 Hartree a.u. exchange-correlation energy = -9.48843 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24 1.24 1.24 1.24 3.99 3.99 3.99 CELL_PARAMETERS 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 System Density [g/cm^3] : 2.1136057820 System Volume [A.U.^3] : 1191.0160000000 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) -0.80546653 0.00000026 0.00000028 0.00000026 -0.80546767 0.00000002 0.00000028 0.00000002 -0.80546289 ATOMIC_POSITIONS Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.53000000000000E+01 0.53000000000000E+01 Si 0.53000000000000E+01 0.00000000000000E+00 0.53000000000000E+01 Si 0.53000000000000E+01 0.53000000000000E+01 0.00000000000000E+00 Si 0.26500000000000E+01 0.26500000000000E+01 0.26500000000000E+01 Si 0.26500000000000E+01 0.79500000000000E+01 0.79500000000000E+01 Si 0.79500000000000E+01 0.26500000000000E+01 0.79500000000000E+01 Si 0.79500000000000E+01 0.79500000000000E+01 0.26500000000000E+01 ATOMIC_VELOCITIES Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Forces acting on atoms (au): Si -0.27501511507082E-06 -0.17042957342399E-05 0.52288916146591E-06 Si 0.20697589732857E-06 -0.29465616025860E-05 0.67109769815378E-06 Si -0.22650568717125E-07 0.17442961990869E-05 -0.71250713499445E-06 Si 0.85502553305636E-08 0.29046726551925E-05 -0.52615048467127E-06 Si 0.13886886646218E-05 0.13597599288477E-05 -0.18075084655543E-05 Si 0.14512368817673E-06 -0.16692655021651E-06 -0.30770650467785E-05 Si -0.15429584926476E-05 0.39715781111407E-06 0.15413968244241E-05 Si -0.11016342595779E-06 -0.16069071126793E-05 0.33310636255615E-05 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 0.00E+00 0.0000E+00 158 0.000000000349705 0.0 0.00 -31.153789867252 -31.153789867252 -31.153789867252 -31.153789866902 0.0000 0.0000 0.0000 0.0000 MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr) MAIN: 0.349705D-09 0.1D-05 0.492406D-11 0.1D-09 0.000000D+00 0.1D+11 MAIN: convergence achieved for system relaxation writing restart file (with schema): ./si_50.save/ restart : 0.00s CPU 0.00s WALL ( 2 calls) Averaged Physical Quantities accumulated this run ekinc : 0.48330 0.48330 (AU) ekin : 12.83723 12.83723 (AU) epot : -50.82930 -50.82930 (AU) total energy : -30.37382 -30.37382 (AU) temperature : 0.00000 0.00000 (K ) enthalpy : -30.37382 -30.37382 (AU) econs : -30.37382 -30.37382 (AU) pressure : 10.14066 10.14066 (Gpa) volume : 1191.01600 1191.01600 (AU) Called by MAIN_LOOP: initialize : 0.06s CPU 0.10s WALL ( 1 calls) main_loop : 1.55s CPU 1.55s WALL ( 158 calls) cpr_total : 1.55s CPU 1.56s WALL ( 1 calls) Called by INIT_RUN: Called by CPR: cpr_md : 1.55s CPU 1.56s WALL ( 158 calls) move_electro : 1.19s CPU 1.19s WALL ( 158 calls) Called by move_electrons: rhoofr : 0.33s CPU 0.33s WALL ( 159 calls) vofrho : 0.32s CPU 0.33s WALL ( 159 calls) dforce : 0.46s CPU 0.47s WALL ( 1272 calls) calphi : 0.00s CPU 0.00s WALL ( 159 calls) newd : 0.00s CPU 0.00s WALL ( 159 calls) nlfl : 0.00s CPU 0.00s WALL ( 159 calls) Called by ortho: ortho_iter : 0.01s CPU 0.01s WALL ( 159 calls) rsg : 0.01s CPU 0.01s WALL ( 159 calls) rhoset : 0.01s CPU 0.01s WALL ( 159 calls) sigset : 0.01s CPU 0.01s WALL ( 159 calls) tauset : 0.01s CPU 0.01s WALL ( 159 calls) ortho : 0.04s CPU 0.04s WALL ( 159 calls) updatc : 0.01s CPU 0.01s WALL ( 159 calls) Small boxes: Low-level routines: prefor : 0.01s CPU 0.01s WALL ( 159 calls) nlfq : 0.06s CPU 0.06s WALL ( 159 calls) nlsm1 : 0.02s CPU 0.02s WALL ( 160 calls) nlsm2 : 0.06s CPU 0.06s WALL ( 159 calls) fft : 0.07s CPU 0.07s WALL ( 479 calls) ffts : 0.05s CPU 0.05s WALL ( 318 calls) fftw : 0.58s CPU 0.59s WALL ( 3816 calls) betagx : 0.05s CPU 0.05s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 0.05s CPU 0.06s WALL ( 1 calls) init_dim : 0.00s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) from_scratch : 0.01s CPU 0.02s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 1 calls) calbec : 0.02s CPU 0.02s WALL ( 160 calls) CP : 1.64s CPU 1.69s WALL This run was terminated on: 20:26:41 24Apr2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=