Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 12:12:45 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 file C.UPF: wavefunction(s) 3d renormalized 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 139 139 42 2198 2198 367 Max 140 140 43 2201 2201 368 Sum 559 559 169 8801 8801 1471 bravais-lattice index = 2 lattice parameter (alat) = 8.2370 a.u. unit-cell volume = 139.7163 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 8.237000 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 Si read from file: ../../pp/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for C read from file: ../../pp/C.UPF MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01078 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222 k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222 k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222 k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222 k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222 k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 279, 4) NL pseudopotentials 0.03 Mb ( 279, 8) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2198) G-vector shells 0.00 Mb ( 136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 279, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 7.99947, renormalised to 8.00000 Starting wfc are 13 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 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 0.2 secs total energy = -19.25242030 Ry Harris-Foulkes estimate = -19.53811822 Ry estimated scf accuracy < 0.42778401 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -19.36744288 Ry Harris-Foulkes estimate = -19.45271948 Ry estimated scf accuracy < 0.16152133 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -19.39871551 Ry Harris-Foulkes estimate = -19.39882483 Ry estimated scf accuracy < 0.00078178 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-06, avg # of iterations = 2.4 total cpu time spent up to now is 0.4 secs total energy = -19.39891321 Ry Harris-Foulkes estimate = -19.39893623 Ry estimated scf accuracy < 0.00004738 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.5 secs total energy = -19.39892200 Ry Harris-Foulkes estimate = -19.39892202 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.2 total cpu time spent up to now is 0.5 secs total energy = -19.39892211 Ry Harris-Foulkes estimate = -19.39892211 Ry estimated scf accuracy < 5.3E-09 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 2.2 total cpu time spent up to now is 0.6 secs total energy = -19.39892211 Ry Harris-Foulkes estimate = -19.39892211 Ry estimated scf accuracy < 5.8E-10 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-12, avg # of iterations = 2.1 total cpu time spent up to now is 0.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -6.0513 9.2489 9.2489 9.2489 k =-0.1667 0.1667-0.1667 ( 1092 PWs) bands (ev): -5.5101 6.9101 8.9154 8.9154 k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev): -3.9706 3.1077 8.3969 8.3969 k = 0.5000-0.5000 0.5000 ( 1104 PWs) bands (ev): -2.4249 0.7032 8.1867 8.1867 k = 0.0000 0.3333 0.0000 ( 1094 PWs) bands (ev): -5.3294 7.5099 8.1345 8.1345 k =-0.1667 0.5000-0.1667 ( 1089 PWs) bands (ev): -4.1135 4.5224 7.4559 7.4964 k = 0.6667-0.3333 0.6667 ( 1095 PWs) bands (ev): -2.2920 1.4868 6.4821 7.4856 k = 0.5000-0.1667 0.5000 ( 1095 PWs) bands (ev): -2.8842 2.3484 6.0497 8.0871 k = 0.3333 0.0000 0.3333 ( 1089 PWs) bands (ev): -4.6298 5.3983 6.8027 8.8651 k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev): -3.2593 4.2706 6.6272 6.6272 k = 0.8333-0.1667 0.8333 ( 1100 PWs) bands (ev): -1.6705 2.4506 4.8857 6.4564 k = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev): -1.3443 2.2370 3.5914 7.0624 k = 0.0000-1.0000 0.0000 ( 1106 PWs) bands (ev): -0.9501 1.4669 6.0455 6.0455 k = 0.6667-0.3333 1.0000 ( 1094 PWs) bands (ev): -2.6725 3.3576 5.1325 6.8174 k = 0.5000-0.1667 0.8333 ( 1098 PWs) bands (ev): -1.3242 1.8821 4.5356 6.1101 k =-0.3333-1.0000 0.0000 ( 1098 PWs) bands (ev): -0.7676 1.9789 4.7215 4.8414 the Fermi energy is 9.3777 ev ! total energy = -19.39892211 Ry Harris-Foulkes estimate = -19.39892211 Ry estimated scf accuracy < 4.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 5.26271926 Ry hartree contribution = 2.32350076 Ry xc contribution = -6.05805064 Ry ewald contribution = -20.92722319 Ry smearing contrib. (-TS) = 0.00013171 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 -0.00000000 -0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -31.23 -0.00021230 0.00000000 -0.00000000 -31.23 0.00 -0.00 0.00000000 -0.00021230 0.00000000 0.00 -31.23 0.00 -0.00000000 0.00000000 -0.00021230 -0.00 0.00 -31.23 Writing output data file sic.save init_run : 0.14s CPU 0.15s WALL ( 1 calls) electrons : 0.47s CPU 0.47s WALL ( 1 calls) forces : 0.01s CPU 0.01s WALL ( 1 calls) stress : 0.02s CPU 0.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.09s CPU 0.10s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.39s CPU 0.39s WALL ( 8 calls) sum_band : 0.07s CPU 0.07s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) mix_rho : 0.01s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 304 calls) cegterg : 0.37s CPU 0.38s WALL ( 128 calls) Called by sum_band: Called by *egterg: h_psi : 0.42s CPU 0.43s WALL ( 417 calls) g_psi : 0.00s CPU 0.00s WALL ( 273 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 401 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.01s WALL ( 417 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 497 calls) fft : 0.01s CPU 0.01s WALL ( 40 calls) fftw : 0.44s CPU 0.44s WALL ( 3978 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Parallel routines fft_scatter : 0.11s CPU 0.11s WALL ( 4018 calls) PWSCF : 0.72s CPU 0.75s WALL This run was terminated on: 12:12:46 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=