Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 12:15: 6 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 40 2198 2198 362 Max 140 140 41 2201 2201 366 Sum 559 559 163 8801 8801 1459 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= 4 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 = 0.5925926 k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444 k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889 Dense grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 277, 4) NL pseudopotentials 0.03 Mb ( 277, 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 ( 277, 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 0.1 secs per-process dynamical memory: 4.6 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 0.1 secs total energy = -19.20661786 Ry Harris-Foulkes estimate = -19.51923025 Ry estimated scf accuracy < 0.46743446 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -19.33150699 Ry Harris-Foulkes estimate = -19.41734100 Ry estimated scf accuracy < 0.16110886 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -19.36290746 Ry Harris-Foulkes estimate = -19.36304741 Ry estimated scf accuracy < 0.00095560 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -19.36305650 Ry Harris-Foulkes estimate = -19.36307189 Ry estimated scf accuracy < 0.00003225 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -19.36306433 Ry Harris-Foulkes estimate = -19.36306440 Ry estimated scf accuracy < 0.00000039 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -19.36306442 Ry Harris-Foulkes estimate = -19.36306442 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs End of self-consistent 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): -3.8792 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 = 0.6667-0.0000 0.6667 ( 1113 PWs) bands (ev): -1.2165 2.3102 3.6634 7.1810 the Fermi energy is 9.6354 ev ! total energy = -19.36306442 Ry Harris-Foulkes estimate = -19.36306442 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 5.25042554 Ry hartree contribution = 2.39228642 Ry xc contribution = -6.07868203 Ry ewald contribution = -20.92722319 Ry smearing contrib. (-TS) = 0.00012885 Ry convergence has been achieved in 7 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= -17.43 -0.00011851 -0.00000000 0.00000000 -17.43 -0.00 0.00 -0.00000000 -0.00011851 0.00000000 -0.00 -17.43 0.00 0.00000000 0.00000000 -0.00011851 0.00 0.00 -17.43 Writing output data file sic.save init_run : 0.07s CPU 0.07s WALL ( 1 calls) electrons : 0.19s CPU 0.19s 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 : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.15s CPU 0.15s WALL ( 7 calls) sum_band : 0.03s CPU 0.03s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 68 calls) cegterg : 0.14s CPU 0.14s WALL ( 28 calls) Called by sum_band: Called by *egterg: h_psi : 0.15s CPU 0.15s WALL ( 88 calls) g_psi : 0.00s CPU 0.00s WALL ( 56 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 84 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 88 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 108 calls) fft : 0.01s CPU 0.01s WALL ( 36 calls) fftw : 0.15s CPU 0.15s WALL ( 870 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 0.02s CPU 0.02s WALL ( 906 calls) PWSCF : 0.36s CPU 0.37s WALL This run was terminated on: 12:15: 7 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=