Program PWSCF v.5.1.1 starts on 29Aug2015 at 17: 3: 0 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P 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 51 29 8 1907 827 124 Max 52 30 9 1911 844 129 Sum 2449 1425 401 91623 40099 6031 bravais-lattice index = 14 lattice parameter (alat) = 9.1576 a.u. unit-cell volume = 767.9744 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.157612 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ru 16.00 101.07000 Ru( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 91623 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 40099 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 218, 96) NL pseudopotentials 0.32 Mb ( 109, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1909) G-vector shells 0.00 Mb ( 455) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 218, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 79.99461, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 64.3 secs per-process dynamical memory: 40.5 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -835.64284079 Ry Harris-Foulkes estimate = -835.92124842 Ry estimated scf accuracy < 0.69977026 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 2.0 negative rho (up, down): 1.466E-02 0.000E+00 total cpu time spent up to now is 86.6 secs total energy = -835.76863447 Ry Harris-Foulkes estimate = -835.79275634 Ry estimated scf accuracy < 0.50136193 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.9 secs total energy = -835.53502141 Ry Harris-Foulkes estimate = -835.78004756 Ry estimated scf accuracy < 1.81086144 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 98.0 secs total energy = -835.73002296 Ry Harris-Foulkes estimate = -835.56863118 Ry estimated scf accuracy < 0.27275648 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 104.1 secs total energy = -835.69144918 Ry Harris-Foulkes estimate = -835.74941911 Ry estimated scf accuracy < 0.41061201 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 109.2 secs total energy = -835.72150077 Ry Harris-Foulkes estimate = -835.69588477 Ry estimated scf accuracy < 0.00143691 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 4.5 total cpu time spent up to now is 118.9 secs total energy = -835.74398761 Ry Harris-Foulkes estimate = -835.72182298 Ry estimated scf accuracy < 0.00322471 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 2.0 total cpu time spent up to now is 125.9 secs total energy = -835.74280641 Ry Harris-Foulkes estimate = -835.74430133 Ry estimated scf accuracy < 0.01647220 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 2.0 total cpu time spent up to now is 135.3 secs total energy = -835.75119356 Ry Harris-Foulkes estimate = -835.74307501 Ry estimated scf accuracy < 0.00133863 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.0 total cpu time spent up to now is 141.5 secs total energy = -835.75118625 Ry Harris-Foulkes estimate = -835.75131903 Ry estimated scf accuracy < 0.00714076 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.0 total cpu time spent up to now is 149.8 secs total energy = -835.75295037 Ry Harris-Foulkes estimate = -835.75122947 Ry estimated scf accuracy < 0.00046090 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 154.9 secs total energy = -835.75372424 Ry Harris-Foulkes estimate = -835.75295165 Ry estimated scf accuracy < 0.00045523 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 160.0 secs total energy = -835.75459408 Ry Harris-Foulkes estimate = -835.75373671 Ry estimated scf accuracy < 0.00012392 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 169.9 secs total energy = -835.75550698 Ry Harris-Foulkes estimate = -835.75460808 Ry estimated scf accuracy < 0.00200166 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 176.8 secs total energy = -835.75564274 Ry Harris-Foulkes estimate = -835.75553581 Ry estimated scf accuracy < 0.00023013 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 183.0 secs total energy = -835.75536053 Ry Harris-Foulkes estimate = -835.75565314 Ry estimated scf accuracy < 0.00234529 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 192.1 secs total energy = -835.75560245 Ry Harris-Foulkes estimate = -835.75538919 Ry estimated scf accuracy < 0.00006431 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 197.2 secs total energy = -835.75566370 Ry Harris-Foulkes estimate = -835.75560381 Ry estimated scf accuracy < 0.00002923 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 205.5 secs total energy = -835.75567042 Ry Harris-Foulkes estimate = -835.75566422 Ry estimated scf accuracy < 0.00018088 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 210.8 secs total energy = -835.75567390 Ry Harris-Foulkes estimate = -835.75567043 Ry estimated scf accuracy < 0.00016489 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 215.9 secs total energy = -835.75567639 Ry Harris-Foulkes estimate = -835.75567395 Ry estimated scf accuracy < 0.00011045 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 221.0 secs total energy = -835.75569913 Ry Harris-Foulkes estimate = -835.75567680 Ry estimated scf accuracy < 0.00001720 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 228.1 secs total energy = -835.75571286 Ry Harris-Foulkes estimate = -835.75569916 Ry estimated scf accuracy < 0.00001055 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 233.2 secs total energy = -835.75573027 Ry Harris-Foulkes estimate = -835.75571295 Ry estimated scf accuracy < 0.00000043 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 241.8 secs total energy = -835.75574027 Ry Harris-Foulkes estimate = -835.75573049 Ry estimated scf accuracy < 0.00003499 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 252.4 secs total energy = -835.75571400 Ry Harris-Foulkes estimate = -835.75574228 Ry estimated scf accuracy < 0.00042534 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 261.1 secs total energy = -835.75570712 Ry Harris-Foulkes estimate = -835.75571476 Ry estimated scf accuracy < 0.00011819 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 268.5 secs total energy = -835.75571630 Ry Harris-Foulkes estimate = -835.75570747 Ry estimated scf accuracy < 0.00002207 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 277.2 secs total energy = -835.75572398 Ry Harris-Foulkes estimate = -835.75571635 Ry estimated scf accuracy < 0.00000710 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 284.2 secs total energy = -835.75573510 Ry Harris-Foulkes estimate = -835.75572411 Ry estimated scf accuracy < 0.00000063 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 289.3 secs total energy = -835.75574129 Ry Harris-Foulkes estimate = -835.75573510 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 297.5 secs total energy = -835.75574308 Ry Harris-Foulkes estimate = -835.75574136 Ry estimated scf accuracy < 0.00000711 Ry iteration # 33 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.5 total cpu time spent up to now is 305.3 secs total energy = -835.75574351 Ry Harris-Foulkes estimate = -835.75574314 Ry estimated scf accuracy < 0.00002652 Ry iteration # 34 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 314.3 secs total energy = -835.75573814 Ry Harris-Foulkes estimate = -835.75574364 Ry estimated scf accuracy < 0.00007827 Ry iteration # 35 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 323.7 secs total energy = -835.75573573 Ry Harris-Foulkes estimate = -835.75573824 Ry estimated scf accuracy < 0.00002845 Ry iteration # 36 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 333.2 secs total energy = -835.75573990 Ry Harris-Foulkes estimate = -835.75573592 Ry estimated scf accuracy < 0.00000078 Ry iteration # 37 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 339.3 secs total energy = -835.75574265 Ry Harris-Foulkes estimate = -835.75573991 Ry estimated scf accuracy < 0.00000041 Ry iteration # 38 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 345.0 secs total energy = -835.75574430 Ry Harris-Foulkes estimate = -835.75574265 Ry estimated scf accuracy < 0.00000124 Ry iteration # 39 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 352.1 secs total energy = -835.75574423 Ry Harris-Foulkes estimate = -835.75574432 Ry estimated scf accuracy < 0.00000719 Ry iteration # 40 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 358.1 secs total energy = -835.75574434 Ry Harris-Foulkes estimate = -835.75574423 Ry estimated scf accuracy < 0.00000523 Ry iteration # 41 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 364.1 secs total energy = -835.75574481 Ry Harris-Foulkes estimate = -835.75574434 Ry estimated scf accuracy < 0.00000351 Ry iteration # 42 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 370.2 secs total energy = -835.75574490 Ry Harris-Foulkes estimate = -835.75574481 Ry estimated scf accuracy < 0.00000565 Ry iteration # 43 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 375.3 secs total energy = -835.75574482 Ry Harris-Foulkes estimate = -835.75574491 Ry estimated scf accuracy < 0.00000736 Ry iteration # 44 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 380.4 secs total energy = -835.75574475 Ry Harris-Foulkes estimate = -835.75574482 Ry estimated scf accuracy < 0.00000850 Ry iteration # 45 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 386.4 secs total energy = -835.75574391 Ry Harris-Foulkes estimate = -835.75574475 Ry estimated scf accuracy < 0.00001139 Ry iteration # 46 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 393.5 secs total energy = -835.75574462 Ry Harris-Foulkes estimate = -835.75574394 Ry estimated scf accuracy < 0.00000299 Ry iteration # 47 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 399.8 secs total energy = -835.75574441 Ry Harris-Foulkes estimate = -835.75574463 Ry estimated scf accuracy < 0.00000566 Ry iteration # 48 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 406.9 secs total energy = -835.75574482 Ry Harris-Foulkes estimate = -835.75574442 Ry estimated scf accuracy < 0.00000160 Ry iteration # 49 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 413.5 secs total energy = -835.75574551 Ry Harris-Foulkes estimate = -835.75574483 Ry estimated scf accuracy < 0.00000036 Ry iteration # 50 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 418.6 secs total energy = -835.75574577 Ry Harris-Foulkes estimate = -835.75574551 Ry estimated scf accuracy < 0.00000094 Ry iteration # 51 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 423.7 secs total energy = -835.75574586 Ry Harris-Foulkes estimate = -835.75574577 Ry estimated scf accuracy < 0.00000103 Ry iteration # 52 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 429.8 secs total energy = -835.75574614 Ry Harris-Foulkes estimate = -835.75574587 Ry estimated scf accuracy < 0.00000028 Ry iteration # 53 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 434.9 secs total energy = -835.75574626 Ry Harris-Foulkes estimate = -835.75574614 Ry estimated scf accuracy < 0.00000071 Ry iteration # 54 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 440.8 secs total energy = -835.75574621 Ry Harris-Foulkes estimate = -835.75574626 Ry estimated scf accuracy < 0.00000152 Ry iteration # 55 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 445.8 secs total energy = -835.75574618 Ry Harris-Foulkes estimate = -835.75574621 Ry estimated scf accuracy < 0.00000101 Ry iteration # 56 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 451.9 secs total energy = -835.75574631 Ry Harris-Foulkes estimate = -835.75574619 Ry estimated scf accuracy < 0.00000028 Ry iteration # 57 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 457.0 secs total energy = -835.75574636 Ry Harris-Foulkes estimate = -835.75574631 Ry estimated scf accuracy < 0.00000033 Ry iteration # 58 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 462.1 secs total energy = -835.75574641 Ry Harris-Foulkes estimate = -835.75574636 Ry estimated scf accuracy < 0.00000016 Ry iteration # 59 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 1.0 total cpu time spent up to now is 467.2 secs total energy = -835.75574652 Ry Harris-Foulkes estimate = -835.75574641 Ry estimated scf accuracy < 0.00000002 Ry iteration # 60 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 473.3 secs total energy = -835.75574649 Ry Harris-Foulkes estimate = -835.75574652 Ry estimated scf accuracy < 0.00000035 Ry iteration # 61 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 479.4 secs total energy = -835.75574654 Ry Harris-Foulkes estimate = -835.75574649 Ry estimated scf accuracy < 0.00000003 Ry iteration # 62 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 484.5 secs total energy = -835.75574659 Ry Harris-Foulkes estimate = -835.75574654 Ry estimated scf accuracy < 0.00000001 Ry iteration # 63 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 491.0 secs total energy = -835.75574658 Ry Harris-Foulkes estimate = -835.75574659 Ry estimated scf accuracy < 0.00000031 Ry iteration # 64 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 496.1 secs total energy = -835.75574657 Ry Harris-Foulkes estimate = -835.75574658 Ry estimated scf accuracy < 0.00000031 Ry iteration # 65 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 501.2 secs total energy = -835.75574654 Ry Harris-Foulkes estimate = -835.75574657 Ry estimated scf accuracy < 0.00000052 Ry iteration # 66 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 506.2 secs total energy = -835.75574654 Ry Harris-Foulkes estimate = -835.75574655 Ry estimated scf accuracy < 0.00000033 Ry iteration # 67 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 511.5 secs total energy = -835.75574653 Ry Harris-Foulkes estimate = -835.75574654 Ry estimated scf accuracy < 0.00000036 Ry iteration # 68 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 516.6 secs total energy = -835.75574654 Ry Harris-Foulkes estimate = -835.75574653 Ry estimated scf accuracy < 0.00000027 Ry iteration # 69 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 521.7 secs total energy = -835.75574653 Ry Harris-Foulkes estimate = -835.75574655 Ry estimated scf accuracy < 0.00000047 Ry iteration # 70 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 526.8 secs total energy = -835.75574646 Ry Harris-Foulkes estimate = -835.75574653 Ry estimated scf accuracy < 0.00000054 Ry iteration # 71 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 533.9 secs total energy = -835.75574657 Ry Harris-Foulkes estimate = -835.75574647 Ry estimated scf accuracy < 0.00000002 Ry iteration # 72 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 540.5 secs total energy = -835.75574656 Ry Harris-Foulkes estimate = -835.75574657 Ry estimated scf accuracy < 0.00000011 Ry iteration # 73 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 546.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -55.7165 -55.7165 -55.6828 -55.6828 -55.6828 -55.6828 -55.6828 -55.6828 -28.1040 -28.1040 -28.1040 -28.1040 -28.0949 -28.0949 -28.0087 -28.0087 -24.8359 -24.8359 -24.7989 -24.7989 -24.7989 -24.7989 -24.7514 -24.7514 -24.6512 -24.6512 -24.6512 -24.6512 -24.5360 -24.5360 -24.5360 -24.5360 3.9273 3.9273 7.9041 7.9041 7.9041 7.9041 7.9311 7.9311 11.7161 11.7161 11.7266 11.7266 11.7266 11.7266 12.4174 12.4174 12.4174 12.4174 12.4370 12.4370 12.6757 12.6757 13.4162 13.4162 13.4162 13.4162 13.5564 13.5564 13.5564 13.5564 13.5775 13.5775 14.6769 14.6769 14.6769 14.6769 14.6994 14.6994 16.4255 16.4255 16.5494 16.5494 16.5494 16.5494 16.6089 16.6089 16.6089 16.6089 17.4464 17.4464 17.5548 17.5548 17.5548 17.5548 19.2294 19.2294 19.2294 19.2294 19.2953 19.2953 20.9406 20.9406 20.9406 20.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5013 PWs) bands (ev): -55.7141 -55.7141 -55.6897 -55.6897 -55.6821 -55.6821 -55.6793 -55.6793 -28.1144 -28.1078 -28.1061 -28.0999 -28.0850 -28.0801 -28.0158 -28.0157 -24.8522 -24.8205 -24.8118 -24.8111 -24.7844 -24.7750 -24.7684 -24.7456 -24.6860 -24.6561 -24.6275 -24.6105 -24.5529 -24.5445 -24.5374 -24.5361 4.1898 4.1899 7.0702 7.0771 8.0043 8.0144 8.4417 8.4702 10.9769 10.9798 11.8701 11.8725 11.9690 11.9843 12.0031 12.0081 12.2198 12.2222 12.8317 12.8396 13.3235 13.4122 13.4282 13.4397 13.4682 13.4742 13.4874 13.4880 13.5788 13.6106 13.6720 13.6820 14.4207 14.4622 14.6723 14.7531 14.9407 14.9499 15.8978 15.9611 16.1145 16.1503 16.4395 16.4892 16.5698 16.6500 16.8163 16.8579 17.1902 17.2673 17.3497 17.3932 18.1727 18.2010 18.9487 18.9635 19.1637 19.2299 19.4711 19.4973 20.2164 20.3372 20.9972 21.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.8571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5006 PWs) bands (ev): -55.7075 -55.7075 -55.6986 -55.6986 -55.6803 -55.6803 -55.6788 -55.6788 -28.1161 -28.1118 -28.1080 -28.1042 -28.0600 -28.0577 -28.0347 -28.0339 -24.8545 -24.8422 -24.8075 -24.7902 -24.7858 -24.7711 -24.7675 -24.7547 -24.6868 -24.6626 -24.5912 -24.5750 -24.5665 -24.5586 -24.5568 -24.5500 4.9298 4.9300 5.9874 5.9890 8.2631 8.2831 8.5425 8.5712 10.7515 10.7524 11.2232 11.2290 12.0319 12.0525 12.3289 12.3314 12.6563 12.6710 12.7355 12.7779 13.3510 13.3563 13.4494 13.4524 13.5153 13.5401 13.5829 13.6121 13.9067 13.9717 14.0280 14.0338 14.4114 14.4695 14.6470 14.6703 14.7905 14.8200 15.1358 15.2512 16.0102 16.0581 16.1816 16.2491 16.6436 16.6698 16.7056 16.7684 16.9743 16.9988 17.0812 17.1094 18.5315 18.5726 18.8369 18.8521 18.9726 18.9974 19.4519 19.5321 20.5736 20.5922 21.2095 21.2428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0012 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 4987 PWs) bands (ev): -55.7119 -55.7119 -55.6917 -55.6917 -55.6829 -55.6829 -55.6787 -55.6787 -28.1148 -28.1116 -28.1006 -28.0993 -28.0804 -28.0748 -28.0221 -28.0220 -24.8544 -24.8264 -24.8191 -24.8028 -24.7762 -24.7743 -24.7658 -24.7463 -24.6866 -24.6685 -24.6098 -24.5988 -24.5613 -24.5604 -24.5371 -24.5326 4.4452 4.4456 6.9667 6.9795 7.7050 7.7149 8.6030 8.6191 10.8867 10.8901 11.3995 11.4248 11.7636 11.7694 12.0937 12.1134 12.5299 12.5463 13.0476 13.0558 13.1799 13.1987 13.4802 13.4933 13.5147 13.5219 13.6340 13.6529 13.6785 13.6886 13.9710 14.0316 14.2470 14.2799 14.6349 14.6833 15.1175 15.1658 15.8050 15.8555 15.9128 15.9666 16.1808 16.2257 16.4639 16.5451 16.7691 16.8137 17.0125 17.1028 17.4873 17.5292 18.0409 18.1383 18.7307 18.7672 19.2426 19.2707 19.7678 19.8434 20.2264 20.2674 20.8137 20.8601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9935 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5008 PWs) bands (ev): -55.7059 -55.7059 -55.6982 -55.6982 -55.6816 -55.6816 -55.6795 -55.6795 -28.1129 -28.1102 -28.1038 -28.1019 -28.0618 -28.0589 -28.0394 -28.0386 -24.8527 -24.8414 -24.8163 -24.8035 -24.7727 -24.7663 -24.7589 -24.7522 -24.6854 -24.6670 -24.6016 -24.5917 -24.5671 -24.5602 -24.5440 -24.5405 5.1614 5.1629 6.1594 6.1642 7.9008 7.9074 8.3882 8.3983 10.8941 10.8965 11.1493 11.1548 11.9168 11.9219 12.3357 12.3534 12.4334 12.4365 12.8639 12.8820 13.2252 13.2463 13.3168 13.3409 13.5641 13.5893 13.7287 13.7447 13.9491 13.9909 14.2221 14.2464 14.3873 14.4270 14.7191 14.7698 14.9913 15.0235 15.2213 15.3361 15.7800 15.8302 15.8806 15.8992 16.4267 16.5281 16.6147 16.7228 16.9602 16.9996 17.2119 17.2796 18.5088 18.5994 18.8167 18.8878 19.3444 19.3923 19.6262 19.6541 20.1426 20.1971 20.5507 20.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5021 PWs) bands (ev): -55.7021 -55.7021 -55.6987 -55.6987 -55.6829 -55.6829 -55.6815 -55.6815 -28.1059 -28.1045 -28.0998 -28.0994 -28.0608 -28.0587 -28.0504 -28.0500 -24.8459 -24.8374 -24.8288 -24.8195 -24.7604 -24.7589 -24.7512 -24.7498 -24.6735 -24.6637 -24.6283 -24.6248 -24.5530 -24.5481 -24.5401 -24.5388 5.7891 5.7916 6.3945 6.3990 7.3529 7.3575 7.7956 7.8037 11.2455 11.2518 11.4327 11.4386 11.5931 11.5959 12.0999 12.1101 12.4035 12.4125 12.7628 12.7930 12.8367 12.8368 12.9778 13.0189 13.9054 13.9500 14.1403 14.1475 14.3115 14.3325 14.4615 14.4873 14.5818 14.6344 14.7272 14.7750 14.9565 15.0101 15.2060 15.2624 15.3713 15.4288 15.4977 15.5618 16.1770 16.2305 16.2417 16.3206 17.2918 17.3539 17.5484 17.5723 17.9283 17.9602 18.3117 18.3157 19.5679 19.5806 19.7743 19.8164 20.1059 20.1429 20.3392 20.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5025 PWs) bands (ev): -55.7098 -55.7098 -55.6927 -55.6927 -55.6838 -55.6838 -55.6789 -55.6789 -28.1138 -28.1116 -28.0979 -28.0968 -28.0788 -28.0722 -28.0283 -28.0279 -24.8567 -24.8353 -24.8187 -24.7949 -24.7795 -24.7648 -24.7634 -24.7483 -24.6842 -24.6742 -24.6022 -24.5887 -24.5815 -24.5568 -24.5464 -24.5257 4.6935 4.6938 6.9508 6.9716 7.5598 7.5832 8.5500 8.5617 10.5863 10.5985 11.2987 11.3032 11.7563 11.7688 12.1495 12.1708 12.5654 12.5866 13.0516 13.0893 13.3340 13.3456 13.3771 13.3978 13.5926 13.6163 13.6705 13.6983 13.7414 13.7419 14.1067 14.1394 14.3607 14.4114 14.6882 14.6993 14.9947 15.0532 15.7348 15.7757 15.8407 15.9095 16.0415 16.0963 16.2224 16.2225 16.7175 16.7606 16.9879 17.0586 17.4538 17.5146 18.0141 18.1422 18.7622 18.7739 18.8986 18.9943 19.9588 19.9910 20.2192 20.2405 20.8600 20.8945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5008 PWs) bands (ev): -55.7043 -55.7043 -55.6975 -55.6975 -55.6829 -55.6829 -55.6804 -55.6804 -28.1098 -28.1078 -28.1001 -28.0990 -28.0643 -28.0606 -28.0441 -28.0429 -24.8564 -24.8481 -24.8132 -24.7994 -24.7724 -24.7590 -24.7584 -24.7502 -24.6835 -24.6680 -24.6040 -24.5930 -24.5799 -24.5668 -24.5399 -24.5295 5.3848 5.3862 6.3209 6.3267 7.7667 7.7762 8.2648 8.2753 10.5178 10.5269 10.9464 10.9497 12.0420 12.0503 12.2884 12.3051 12.5436 12.5521 12.8070 12.8124 13.3101 13.3277 13.3720 13.3906 13.6268 13.6463 13.8421 13.8630 13.9652 13.9923 14.1423 14.1714 14.4829 14.5101 14.6351 14.6585 14.9705 15.0669 15.2913 15.3869 15.6905 15.7218 15.7845 15.8136 16.2950 16.3430 16.4656 16.5411 16.9899 17.0201 17.2424 17.3063 18.2768 18.3705 18.6302 18.6996 18.9892 19.0165 19.4839 19.5043 20.4109 20.4363 20.9097 20.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5005 PWs) bands (ev): -55.7005 -55.7005 -55.6973 -55.6973 -55.6844 -55.6844 -55.6829 -55.6829 -28.1024 -28.1012 -28.0962 -28.0952 -28.0651 -28.0616 -28.0553 -28.0535 -24.8597 -24.8567 -24.8078 -24.8007 -24.7658 -24.7591 -24.7512 -24.7489 -24.6718 -24.6596 -24.6259 -24.6151 -24.5740 -24.5693 -24.5305 -24.5263 5.9848 5.9876 6.5457 6.5548 7.4048 7.4183 7.8058 7.8151 10.5534 10.5653 10.8667 10.8783 11.8146 11.8237 12.1502 12.1564 12.6215 12.6395 12.8086 12.8276 13.0142 13.0262 13.1676 13.1789 13.7599 13.8065 13.9171 13.9375 13.9853 14.0150 14.1399 14.1876 14.6307 14.6556 14.8764 14.9377 15.0885 15.1449 15.3488 15.3960 15.4371 15.4730 15.5398 15.6638 16.1042 16.1336 16.2081 16.2365 17.1780 17.2205 17.3498 17.3727 17.9882 18.0535 18.2434 18.2518 19.2545 19.2804 19.4697 19.5100 20.7730 20.8022 21.4125 21.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4956 PWs) bands (ev): -55.6967 -55.6967 -55.6948 -55.6948 -55.6875 -55.6875 -55.6862 -55.6862 -28.0939 -28.0927 -28.0893 -28.0868 -28.0727 -28.0681 -28.0655 -28.0630 -24.8713 -24.8703 -24.7889 -24.7761 -24.7754 -24.7597 -24.7552 -24.7535 -24.6566 -24.6433 -24.6259 -24.6048 -24.6018 -24.5951 -24.5232 -24.5216 6.4928 6.4976 6.8517 6.8698 7.3339 7.3583 7.6125 7.6240 10.3318 10.3483 10.5486 10.5652 11.4483 11.4595 11.6632 11.6720 12.8134 12.8271 12.9660 12.9904 13.0653 13.0715 13.2500 13.2657 13.3781 13.4162 13.5693 13.5793 13.6221 13.6345 13.6788 13.6907 15.0480 15.0614 15.2777 15.3884 15.4017 15.4797 15.5795 15.6582 15.7250 15.7497 15.7777 15.8725 15.8901 15.9555 15.9988 16.0635 17.1134 17.1588 17.1736 17.1977 17.7943 17.8093 17.8728 17.9100 19.4995 19.5541 19.7729 19.8664 20.9182 21.0420 21.7756 21.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 5008 PWs) bands (ev): -55.7059 -55.7059 -55.6982 -55.6982 -55.6816 -55.6816 -55.6795 -55.6795 -28.1130 -28.1101 -28.1039 -28.1018 -28.0618 -28.0590 -28.0394 -28.0386 -24.8527 -24.8416 -24.8160 -24.8034 -24.7728 -24.7666 -24.7590 -24.7519 -24.6853 -24.6671 -24.6013 -24.5926 -24.5668 -24.5593 -24.5452 -24.5399 5.1612 5.1618 6.1580 6.1597 7.9162 7.9234 8.3948 8.4110 10.8550 10.8611 11.0906 11.1072 11.9260 11.9300 12.0790 12.0811 12.6580 12.6755 12.7978 12.8070 13.2851 13.3069 13.4035 13.4169 13.7009 13.7197 13.8463 13.8794 14.0377 14.0900 14.1620 14.2196 14.3424 14.4055 14.7204 14.7472 14.8413 14.8884 15.1735 15.2722 15.8386 15.8862 15.9230 15.9498 16.4258 16.5139 16.6371 16.7080 16.9162 16.9784 17.1863 17.2500 18.1308 18.2108 18.4308 18.4705 19.4584 19.4914 19.8665 19.9120 20.3395 20.3556 20.6219 20.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0761 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8823 ev ! total energy = -835.75574663 Ry Harris-Foulkes estimate = -835.75574656 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.22087284 Ry hartree contribution = 185.25685059 Ry xc contribution = -143.38511471 Ry ewald contribution = -599.40655332 Ry smearing contrib. (-TS) = -0.00005635 Ry convergence has been achieved in 73 iterations Writing output data file GeRu.save init_run : 4.50s CPU 23.60s WALL ( 1 calls) electrons : 476.81s CPU 482.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 3.17s WALL ( 1 calls) potinit : 0.53s CPU 2.41s WALL ( 1 calls) Called by electrons: c_bands : 390.99s CPU 393.74s WALL ( 74 calls) sum_band : 59.85s CPU 60.85s WALL ( 74 calls) v_of_rho : 0.95s CPU 1.99s WALL ( 74 calls) v_h : 0.13s CPU 0.16s WALL ( 74 calls) v_xc : 0.81s CPU 1.34s WALL ( 74 calls) newd : 23.61s CPU 24.10s WALL ( 74 calls) mix_rho : 1.03s CPU 2.27s WALL ( 74 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.74s WALL ( 1639 calls) cegterg : 378.07s CPU 380.30s WALL ( 814 calls) Called by sum_band: sum_band:bec : 7.25s CPU 7.41s WALL ( 814 calls) addusdens : 7.93s CPU 7.96s WALL ( 74 calls) Called by *egterg: h_psi : 172.70s CPU 174.97s WALL ( 2222 calls) s_psi : 26.41s CPU 26.58s WALL ( 2222 calls) g_psi : 0.37s CPU 0.35s WALL ( 1397 calls) cdiaghg : 97.77s CPU 97.99s WALL ( 2200 calls) cegterg:over : 33.91s CPU 33.83s WALL ( 1397 calls) cegterg:upda : 6.54s CPU 6.84s WALL ( 1397 calls) cegterg:last : 4.81s CPU 4.94s WALL ( 814 calls) Called by h_psi: h_psi:vloc : 123.43s CPU 124.69s WALL ( 2222 calls) h_psi:vnl : 48.90s CPU 49.78s WALL ( 2222 calls) add_vuspsi : 19.63s CPU 20.21s WALL ( 2222 calls) General routines calbec : 41.80s CPU 41.95s WALL ( 3036 calls) fft : 2.28s CPU 3.11s WALL ( 2288 calls) ffts : 0.31s CPU 0.28s WALL ( 592 calls) fftw : 141.35s CPU 142.44s WALL ( 867200 calls) interpolate : 0.78s CPU 0.94s WALL ( 592 calls) Parallel routines fft_scatter : 90.81s CPU 91.76s WALL ( 870080 calls) PWSCF : 8m 6.85s CPU 9m14.42s WALL This run was terminated on: 17:12:12 29Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=