Program PWSCF v.6.0 starts on 5Feb2017 at 21: 6:53 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 Serial multi-threaded version, running on 1 processor cores 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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: ./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: ./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) Estimated max dynamical RAM per process > 7.06MB 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 0.4 secs per-process dynamical memory: 6.2 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 0.7 secs total energy = -19.25222141 Ry Harris-Foulkes estimate = -19.53809509 Ry estimated scf accuracy < 0.42803172 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 0.9 secs total energy = -19.36740874 Ry Harris-Foulkes estimate = -19.45280451 Ry estimated scf accuracy < 0.16176885 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 1.2 secs total energy = -19.39871428 Ry Harris-Foulkes estimate = -19.39882329 Ry estimated scf accuracy < 0.00078165 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 1.4 secs total energy = -19.39891314 Ry Harris-Foulkes estimate = -19.39893639 Ry estimated scf accuracy < 0.00004784 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.6 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 = 1.91E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1.9 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 2.1 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 = 7.22E-12, avg # of iterations = 2.1 total cpu time spent up to now is 2.3 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 < 4.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 5.26271911 Ry hartree contribution = 2.32350095 Ry xc contribution = -6.05805069 Ry ewald contribution = -20.92722319 Ry smearing contrib. (-TS) = 0.00013171 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, 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 Computing stress (Cartesian axis) and pressure 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 : 0.37s CPU 0.38s WALL ( 1 calls) electrons : 1.90s CPU 1.92s WALL ( 1 calls) forces : 0.03s CPU 0.03s WALL ( 1 calls) stress : 0.11s CPU 0.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.24s CPU 0.24s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.57s CPU 1.57s WALL ( 8 calls) sum_band : 0.28s CPU 0.28s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 304 calls) cegterg : 1.51s CPU 1.52s WALL ( 128 calls) Called by sum_band: Called by *egterg: h_psi : 1.57s CPU 1.58s WALL ( 417 calls) g_psi : 0.01s CPU 0.01s WALL ( 273 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 401 calls) Called by h_psi: h_psi:pot : 1.56s CPU 1.57s WALL ( 417 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 417 calls) vloc_psi : 1.50s CPU 1.51s WALL ( 417 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 417 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 497 calls) fft : 0.02s CPU 0.02s WALL ( 40 calls) fftw : 1.55s CPU 1.56s WALL ( 3980 calls) PWSCF : 2.46s CPU 2.69s WALL This run was terminated on: 21: 6:56 5Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=