Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 8Nov2017 at 17:19:50 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 2.2 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 5.7 secs total energy = -22.75560088 Ry Harris-Foulkes estimate = -22.80046896 Ry estimated scf accuracy < 2.88291902 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 7.8 secs total energy = -22.76779157 Ry Harris-Foulkes estimate = -22.76638647 Ry estimated scf accuracy < 0.18321256 Ry iteration # 3 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 1.0 total cpu time spent up to now is 9.8 secs total energy = -22.76853059 Ry Harris-Foulkes estimate = -22.76854243 Ry estimated scf accuracy < 0.00015841 Ry iteration # 4 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 2.9 total cpu time spent up to now is 12.9 secs total energy = -22.76863453 Ry Harris-Foulkes estimate = -22.76863514 Ry estimated scf accuracy < 0.00000678 Ry iteration # 5 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 15.2 secs total energy = -22.76863523 Ry Harris-Foulkes estimate = -22.76863519 Ry estimated scf accuracy < 0.00000054 Ry iteration # 6 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 1.7 total cpu time spent up to now is 17.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 13.5886 ! total energy = -22.76863528 Ry Harris-Foulkes estimate = -22.76863528 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.07340613 Ry hartree contribution = 1.92935625 Ry xc contribution = -7.10470060 Ry ewald contribution = -25.66669705 Ry convergence has been achieved in 6 iterations Writing meta-gga kinetic term Writing output data file Silicon.save Writing meta-gga kinetic term init_run : 1.91s CPU 2.06s WALL ( 1 calls) electrons : 13.73s CPU 15.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.69s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 11.12s CPU 12.39s WALL ( 6 calls) sum_band : 2.23s CPU 2.46s WALL ( 6 calls) v_of_rho : 0.44s CPU 0.46s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 1508 calls) cegterg : 11.03s CPU 12.29s WALL ( 696 calls) Called by sum_band: Called by *egterg: h_psi : 11.91s CPU 13.18s WALL ( 2048 calls) g_psi : 0.06s CPU 0.04s WALL ( 1236 calls) cdiaghg : 0.17s CPU 0.19s WALL ( 1932 calls) Called by h_psi: h_psi:pot : 3.66s CPU 3.40s WALL ( 2048 calls) h_psi:calbec : 0.06s CPU 0.08s WALL ( 2048 calls) vloc_psi : 3.55s CPU 3.27s WALL ( 2048 calls) add_vuspsi : 0.05s CPU 0.03s WALL ( 2048 calls) h_psi_meta : 8.23s CPU 9.74s WALL ( 2048 calls) General routines calbec : 0.06s CPU 0.08s WALL ( 2048 calls) fft : 0.02s CPU 0.02s WALL ( 94 calls) fftw : 12.28s CPU 13.73s WALL ( 73840 calls) interpolate : 0.00s CPU 0.00s WALL ( 7 calls) Parallel routines fft_scatt_xy : 1.75s CPU 1.69s WALL ( 73934 calls) fft_scatt_yz : 2.20s CPU 3.46s WALL ( 73934 calls) PWSCF : 15.73s CPU 19.73s WALL This run was terminated on: 17:20:10 8Nov2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=