Program PWSCF v.6.0 starts on 5Feb2017 at 21:14:14 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 Atomic positions and unit cell read from directory: ./sic.save/ file C.UPF: wavefunction(s) 3d renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 559 559 187 8801 8801 1591 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 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= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741 k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741 k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741 k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741 k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741 k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741 k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741 k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741 k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741 k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741 k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741 k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741 k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741 k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741 k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741 Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Estimated max dynamical RAM per process > 3.50MB The potential is recalculated from file : ./sic.save/charge-density.dat Starting wfc are 13 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-12, avg # of iterations = 12.6 total cpu time spent up to now is 2.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -5.9722 9.4063 9.4063 9.4063 k =-0.3333 0.3333-0.3333 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 k =-0.6667 0.6667-0.6667 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 k = 0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 k = 0.0000 0.6667 0.0000 ( 1082 PWs) bands (ev): -3.1639 4.3869 6.7390 6.7390 k =-0.3333 1.0000-0.3333 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k = 0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 k = 0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k = 0.0000 1.3333 0.0000 ( 1082 PWs) bands (ev): -3.1639 4.3869 6.7390 6.7390 k =-0.3333-0.3333 0.3333 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 k =-0.6667 0.0000 0.0000 ( 1082 PWs) bands (ev): -3.1639 4.3869 6.7390 6.7390 k =-1.0000 0.3333-0.3333 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k = 0.0000 0.0000 0.6667 ( 1082 PWs) bands (ev): -3.1639 4.3869 6.7390 6.7390 k =-0.3333 0.3333 0.3333 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 k =-0.6667 0.6667-0.0000 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k = 0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k = 0.0000 0.6667 0.6667 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k =-0.3333 1.0000 0.3333 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k =-0.6667-0.6667 0.6667 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 k =-1.0000-0.3333 0.3333 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k =-1.3333 0.0000 0.0000 ( 1082 PWs) bands (ev): -3.1639 4.3869 6.7390 6.7390 k =-0.3333-0.3333 1.0000 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k =-0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k =-1.0000 0.3333 0.3333 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k = 0.0000 0.0000 1.3333 ( 1082 PWs) bands (ev): -3.1639 4.3869 6.7390 6.7390 k =-0.3333 0.3333 1.0000 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 k =-0.6667 0.6667 0.6667 ( 1089 PWs) bands (ev): -3.8791 3.1948 8.5390 8.5390 the Fermi energy is 9.6354 ev Writing output data file sic.save init_run : 0.13s CPU 0.14s WALL ( 1 calls) electrons : 1.86s CPU 1.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.86s CPU 1.88s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 27 calls) cegterg : 1.44s CPU 1.45s WALL ( 27 calls) Called by sum_band: Called by *egterg: h_psi : 1.59s CPU 1.59s WALL ( 395 calls) g_psi : 0.01s CPU 0.01s WALL ( 341 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 368 calls) Called by h_psi: h_psi:pot : 1.58s CPU 1.59s WALL ( 395 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 395 calls) vloc_psi : 1.52s CPU 1.52s WALL ( 395 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 395 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 395 calls) fft : 0.00s CPU 0.00s WALL ( 3 calls) fftw : 1.39s CPU 1.39s WALL ( 3458 calls) davcio : 0.00s CPU 0.00s WALL ( 27 calls) PWSCF : 2.07s CPU 2.20s WALL This run was terminated on: 21:14:16 5Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=