Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 8Nov2017 at 17:49:32 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 2 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = TPSS ( 1 4 7 6 0 1) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 231 231 105 3307 3307 1042 Max 232 232 106 3308 3308 1043 Sum 463 463 211 6615 6615 2085 bravais-lattice index = 2 lattice parameter (alat) = 6.7160 a.u. unit-cell volume = 75.7307 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 110.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = TPSS ( 1 4 7 6 0 1) celldm(1)= 6.716000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: /home/dmejiar/software/qe-6.2/pseudo/C.tpss-mt.UPF MD5 check sum: afa8afd3b77fc14b1decc40375b211d1 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1983 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) 12 Sym. Ops., with inversion, found (note: 36 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.1250000 0.1250000 0.6250000 ) 2 C tau( 2) = ( 0.8750000 0.8750000 0.3750000 ) number of k points= 116 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) Estimated max dynamical RAM per process > 9.15 MB Estimated total dynamical RAM > 18.29 MB Initial potential from superposition of free atoms starting charge 7.99991, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 2.0 secs Self-consistent Calculation iteration # 1 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs total energy = -22.75554791 Ry Harris-Foulkes estimate = -22.80158303 Ry estimated scf accuracy < 2.88821975 Ry iteration # 2 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 6.8 secs total energy = -22.76779367 Ry Harris-Foulkes estimate = -22.76638440 Ry estimated scf accuracy < 0.18244197 Ry iteration # 3 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 8.7 secs total energy = -22.76853350 Ry Harris-Foulkes estimate = -22.76854440 Ry estimated scf accuracy < 0.00015944 Ry iteration # 4 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 2.9 total cpu time spent up to now is 11.6 secs total energy = -22.76863728 Ry Harris-Foulkes estimate = -22.76863798 Ry estimated scf accuracy < 0.00000653 Ry iteration # 5 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 2.1 total cpu time spent up to now is 13.9 secs total energy = -22.76863800 Ry Harris-Foulkes estimate = -22.76863796 Ry estimated scf accuracy < 0.00000054 Ry iteration # 6 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 1.6 total cpu time spent up to now is 16.2 secs total energy = -22.76863804 Ry Harris-Foulkes estimate = -22.76863804 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 3.1 total cpu time spent up to now is 19.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 13.5884 ! total energy = -22.76863805 Ry Harris-Foulkes estimate = -22.76863805 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.07338935 Ry hartree contribution = 1.92938192 Ry xc contribution = -7.10471226 Ry ewald contribution = -25.66669705 Ry convergence has been achieved in 7 iterations Writing meta-gga kinetic term Writing output data file Silicon.save Writing meta-gga kinetic term init_run : 1.73s CPU 1.90s WALL ( 1 calls) electrons : 15.70s CPU 17.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.57s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 13.08s CPU 14.46s WALL ( 7 calls) sum_band : 2.36s CPU 2.68s WALL ( 7 calls) v_of_rho : 0.30s CPU 0.32s WALL ( 8 calls) mix_rho : 0.03s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 1740 calls) cegterg : 12.97s CPU 14.35s WALL ( 812 calls) Called by sum_band: Called by *egterg: h_psi : 13.38s CPU 15.06s WALL ( 2518 calls) g_psi : 0.08s CPU 0.05s WALL ( 1590 calls) cdiaghg : 0.28s CPU 0.23s WALL ( 2402 calls) Called by h_psi: h_psi:pot : 3.47s CPU 3.87s WALL ( 2518 calls) h_psi:calbec : 0.03s CPU 0.08s WALL ( 2518 calls) vloc_psi : 3.41s CPU 3.74s WALL ( 2518 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 2518 calls) h_psi_meta : 9.83s CPU 11.15s WALL ( 2518 calls) General routines calbec : 0.03s CPU 0.07s WALL ( 2518 calls) fft : 0.03s CPU 0.05s WALL ( 108 calls) fftw : 13.39s CPU 15.33s WALL ( 88576 calls) interpolate : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines fft_scatt_xy : 2.03s CPU 1.86s WALL ( 88684 calls) fft_scatt_yz : 2.50s CPU 3.92s WALL ( 88684 calls) PWSCF : 17.58s CPU 20.60s WALL This run was terminated on: 17:49:52 8Nov2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=