Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19: 5: 1 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 1 processors 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 WARNING: atomic wfc # 6 for atom type 1 has zero norm WARNING: atomic wfc # 7 for atom type 1 has zero norm Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 313 121 43 3719 941 181 bravais-lattice index = 2 lattice parameter (alat) = 6.8049 a.u. unit-cell volume = 78.7769 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 6.804868 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 Cu read from file: /Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF MD5 check sum: 12d8352882989a2866661a2a32bec440 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1199 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 1.00000 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0300 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: 3719 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 941 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 129, 20) NL pseudopotentials 0.04 Mb ( 129, 18) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3719) G-vector shells 0.00 Mb ( 80) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 129, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.01 Mb ( 18, 20) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000110 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.001154 starting charge 10.99970, renormalised to 11.00000 negative rho (up, down): 1.154E-03 0.000E+00 Starting wfc are 13 randomized atomic wfcs + 7 random wfc total cpu time spent up to now is 0.9 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 negative rho (up, down): 1.092E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -108.16299926 Ry Harris-Foulkes estimate = -108.36085926 Ry estimated scf accuracy < 0.25991417 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 2.2 negative rho (up, down): 1.040E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -108.24071641 Ry Harris-Foulkes estimate = -108.41214498 Ry estimated scf accuracy < 0.36643844 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 1.2 negative rho (up, down): 1.115E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -108.29634316 Ry Harris-Foulkes estimate = -108.29604276 Ry estimated scf accuracy < 0.00029374 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 2.8 negative rho (up, down): 1.139E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -108.29650192 Ry Harris-Foulkes estimate = -108.29650204 Ry estimated scf accuracy < 0.00010523 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 1.0 negative rho (up, down): 1.144E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -108.29652772 Ry Harris-Foulkes estimate = -108.29652554 Ry estimated scf accuracy < 0.00000240 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 1.0 negative rho (up, down): 1.147E-03 0.000E+00 total cpu time spent up to now is 1.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3.9209 10.0943 10.0943 10.0943 10.9113 10.9113 36.3292 38.9564 38.9564 38.9564 42.9465 42.9465 42.9465 45.1162 50.2608 50.2608 50.2608 55.2131 55.2131 61.1979 k =-0.3333 0.3333-0.3333 ( 117 PWs) bands (ev): 7.2830 10.1710 10.1721 10.1721 11.2186 11.2186 22.1641 35.5477 36.1826 36.1826 41.1614 41.1614 44.0047 52.0321 52.0321 55.0975 65.7137 66.9505 68.5311 68.5311 k = 0.0000 0.6667 0.0000 ( 129 PWs) bands (ev): 7.9491 9.0377 11.1473 11.1638 11.1638 11.3230 27.2616 28.5328 28.5328 31.9271 34.5383 54.4490 54.4490 55.9067 57.3851 58.0799 62.2558 62.2558 64.2107 68.7696 k = 0.6667-0.0000 0.6667 ( 116 PWs) bands (ev): 9.0900 9.2821 9.9939 10.8441 11.2940 16.6288 19.3912 22.0114 30.2888 33.7001 47.6644 48.9135 48.9396 52.6967 54.2227 61.4173 62.9656 67.7539 71.5644 73.2392 the Fermi energy is 11.5335 ev ! total energy = -108.29652830 Ry Harris-Foulkes estimate = -108.29652797 Ry estimated scf accuracy < 0.00000018 Ry The total energy is the sum of the following terms: one-electron contribution = -19.25715985 Ry hartree contribution = 25.47493665 Ry xc contribution = -32.99102906 Ry ewald contribution = -81.52521394 Ry smearing contrib. (-TS) = 0.00193790 Ry convergence has been achieved in 6 iterations Writing output data file Cu.save init_run : 0.62s CPU 0.63s WALL ( 1 calls) electrons : 0.47s CPU 0.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.25s CPU 0.25s WALL ( 6 calls) sum_band : 0.11s CPU 0.12s WALL ( 6 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 7 calls) newd : 0.06s CPU 0.07s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls) cegterg : 0.24s CPU 0.24s WALL ( 24 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls) addusdens : 0.07s CPU 0.08s WALL ( 6 calls) Called by *egterg: h_psi : 0.11s CPU 0.12s WALL ( 80 calls) s_psi : 0.01s CPU 0.01s WALL ( 80 calls) g_psi : 0.00s CPU 0.00s WALL ( 52 calls) cdiaghg : 0.08s CPU 0.08s WALL ( 76 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 80 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 104 calls) fft : 0.03s CPU 0.03s WALL ( 108 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.08s CPU 0.08s WALL ( 2944 calls) interpolate : 0.00s CPU 0.00s WALL ( 13 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 0.01s CPU 0.01s WALL ( 3065 calls) PWSCF : 1.25s CPU 1.40s WALL This run was terminated on: 19: 5: 2 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=