Program PWSCF v.5.1.1 starts on 15Dec2015 at 16:24:14 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 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 65 34 10 2775 1042 162 Max 66 35 11 2784 1063 165 Sum 3149 1649 481 133387 50541 7809 bravais-lattice index = 14 lattice parameter (alat) = 11.3856 a.u. unit-cell volume = 1475.9365 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 306.0000 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)= 11.385599 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 PseudoPot. # 3 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ir 9.00 192.21700 Ir( 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 133387 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 50541 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 270, 96) NL pseudopotentials 0.84 Mb ( 135, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2777) G-vector shells 0.00 Mb ( 611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.58 Mb ( 270, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 79.99691, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 48.0 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 1.8 total cpu time spent up to now is 71.8 secs total energy = -380.91362749 Ry Harris-Foulkes estimate = -381.16449601 Ry estimated scf accuracy < 0.67721638 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 82.5 secs total energy = -381.00681614 Ry Harris-Foulkes estimate = -381.03616620 Ry estimated scf accuracy < 0.14222414 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.9 total cpu time spent up to now is 91.9 secs total energy = -381.00373627 Ry Harris-Foulkes estimate = -381.01761449 Ry estimated scf accuracy < 0.05157878 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.45E-05, avg # of iterations = 3.8 total cpu time spent up to now is 105.4 secs total energy = -381.00961163 Ry Harris-Foulkes estimate = -381.01316367 Ry estimated scf accuracy < 0.00797876 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.97E-06, avg # of iterations = 4.8 total cpu time spent up to now is 121.0 secs total energy = -381.01175069 Ry Harris-Foulkes estimate = -381.01207027 Ry estimated scf accuracy < 0.00236900 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 2.0 negative rho (up, down): 1.864E-04 0.000E+00 total cpu time spent up to now is 132.1 secs total energy = -381.01240575 Ry Harris-Foulkes estimate = -381.01215089 Ry estimated scf accuracy < 0.00013158 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 3.9 negative rho (up, down): 3.657E-04 0.000E+00 total cpu time spent up to now is 149.6 secs total energy = -381.01273044 Ry Harris-Foulkes estimate = -381.01257102 Ry estimated scf accuracy < 0.00010225 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 161.3 secs total energy = -381.01196723 Ry Harris-Foulkes estimate = -381.01276601 Ry estimated scf accuracy < 0.00009429 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 2.2 negative rho (up, down): 2.776E-04 0.000E+00 total cpu time spent up to now is 173.2 secs total energy = -381.00270547 Ry Harris-Foulkes estimate = -381.01220805 Ry estimated scf accuracy < 0.00008036 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.2 negative rho (up, down): 4.593E-02 0.000E+00 total cpu time spent up to now is 190.3 secs total energy = -380.99720312 Ry Harris-Foulkes estimate = -381.00959771 Ry estimated scf accuracy < 0.00008064 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.0 negative rho (up, down): 2.006E-04 0.000E+00 total cpu time spent up to now is 208.5 secs total energy = -380.96561843 Ry Harris-Foulkes estimate = -381.00900266 Ry estimated scf accuracy < 0.00017104 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.2 negative rho (up, down): 2.324E-03 0.000E+00 total cpu time spent up to now is 227.7 secs total energy = -380.99683254 Ry Harris-Foulkes estimate = -381.01249972 Ry estimated scf accuracy < 0.00007994 Ry iteration # 13 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 3.2 negative rho (up, down): 9.148E-05 0.000E+00 total cpu time spent up to now is 244.5 secs total energy = -381.00943544 Ry Harris-Foulkes estimate = -381.00935669 Ry estimated scf accuracy < 0.00003323 Ry iteration # 14 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 259.2 secs total energy = -381.00990879 Ry Harris-Foulkes estimate = -381.00988988 Ry estimated scf accuracy < 0.00004204 Ry iteration # 15 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 274.6 secs total energy = -381.01077932 Ry Harris-Foulkes estimate = -381.01057818 Ry estimated scf accuracy < 0.00004759 Ry iteration # 16 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 287.6 secs total energy = -381.01098617 Ry Harris-Foulkes estimate = -381.01100491 Ry estimated scf accuracy < 0.00004908 Ry iteration # 17 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 1.0 negative rho (up, down): 8.282E-03 0.000E+00 total cpu time spent up to now is 296.1 secs total energy = -381.00199593 Ry Harris-Foulkes estimate = -381.01098690 Ry estimated scf accuracy < 0.00004791 Ry iteration # 18 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 4.0 negative rho (up, down): 6.437E-02 0.000E+00 total cpu time spent up to now is 315.2 secs total energy = -381.00129890 Ry Harris-Foulkes estimate = -381.00891843 Ry estimated scf accuracy < 0.00001262 Ry iteration # 19 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 5.6 negative rho (up, down): 2.586E-03 0.000E+00 total cpu time spent up to now is 335.9 secs total energy = -380.99280022 Ry Harris-Foulkes estimate = -381.01031310 Ry estimated scf accuracy < 0.00031278 Ry iteration # 20 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 5.7 negative rho (up, down): 7.487E-03 0.000E+00 total cpu time spent up to now is 358.0 secs total energy = -381.00873807 Ry Harris-Foulkes estimate = -381.00943851 Ry estimated scf accuracy < 0.00002285 Ry iteration # 21 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.1 negative rho (up, down): 1.331E-02 0.000E+00 total cpu time spent up to now is 373.6 secs total energy = -381.00864071 Ry Harris-Foulkes estimate = -381.00911825 Ry estimated scf accuracy < 0.00001330 Ry iteration # 22 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.2 negative rho (up, down): 1.440E-02 0.000E+00 total cpu time spent up to now is 389.0 secs total energy = -381.00892342 Ry Harris-Foulkes estimate = -381.00893900 Ry estimated scf accuracy < 0.00000273 Ry iteration # 23 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 2.7 negative rho (up, down): 1.584E-02 0.000E+00 total cpu time spent up to now is 401.5 secs total energy = -381.00890731 Ry Harris-Foulkes estimate = -381.00893017 Ry estimated scf accuracy < 0.00000171 Ry iteration # 24 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 3.0 negative rho (up, down): 1.667E-02 0.000E+00 total cpu time spent up to now is 415.4 secs total energy = -381.00891424 Ry Harris-Foulkes estimate = -381.00891958 Ry estimated scf accuracy < 0.00000069 Ry iteration # 25 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.68E-10, avg # of iterations = 3.0 negative rho (up, down): 1.770E-02 0.000E+00 total cpu time spent up to now is 428.8 secs total energy = -381.00891157 Ry Harris-Foulkes estimate = -381.00891787 Ry estimated scf accuracy < 0.00000031 Ry iteration # 26 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 3.2 negative rho (up, down): 1.824E-02 0.000E+00 total cpu time spent up to now is 443.8 secs total energy = -381.00891647 Ry Harris-Foulkes estimate = -381.00891664 Ry estimated scf accuracy < 0.00000005 Ry iteration # 27 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 3.7 negative rho (up, down): 1.832E-02 0.000E+00 total cpu time spent up to now is 460.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev): -3.7671 -3.7671 -2.4459 -2.4459 -2.4459 -2.4459 -2.4422 -2.4422 1.5455 1.5455 1.6547 1.6547 1.6547 1.6547 2.2738 2.2738 5.0558 5.0558 5.0558 5.0558 5.1156 5.1156 6.0954 6.0954 6.1092 6.1092 6.1092 6.1092 6.2093 6.2093 6.2093 6.2093 6.2928 6.2928 6.6594 6.6594 6.6594 6.6594 7.1152 7.1152 7.1680 7.1680 7.1680 7.1680 7.3331 7.3331 7.5155 7.5155 7.5155 7.5155 8.5030 8.5030 8.6726 8.6726 8.6726 8.6726 8.8945 8.8945 8.8945 8.8945 8.9100 8.9100 8.9544 8.9544 9.1924 9.1924 9.1924 9.1924 9.7042 9.7042 9.7042 9.7042 9.8179 9.8179 9.8979 9.8979 9.8979 9.8979 9.9966 9.9966 12.8279 12.8279 12.8279 12.8279 12.8414 12.8414 13.0812 13.0812 14.6680 14.6680 14.6680 14.6680 14.8365 14.8365 15.6718 15.6718 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 0.2500 ( 6319 PWs) bands (ev): -3.5885 -3.5883 -2.6784 -2.6764 -2.3905 -2.3876 -2.3472 -2.3470 1.1498 1.2126 1.5650 1.6182 1.8445 1.9762 1.9887 2.0043 5.0324 5.0333 5.0837 5.1029 5.1195 5.1722 5.3372 5.3849 5.7203 5.7465 6.0377 6.0637 6.2725 6.3035 6.3816 6.3838 6.4471 6.5106 6.6142 6.6381 6.7129 6.7255 6.9059 6.9212 7.2221 7.2521 7.3507 7.4423 7.4707 7.5431 7.9317 7.9476 8.0422 8.0642 8.2004 8.2450 8.3036 8.3716 8.7448 8.7675 8.7759 8.7855 8.9823 9.0320 9.0464 9.1428 9.1487 9.2822 9.3729 9.4943 9.4993 9.5767 9.6278 9.6934 9.7909 9.8532 9.9491 9.9637 10.0128 10.0423 10.1333 10.1726 10.2558 10.2823 12.4597 12.4630 12.8523 12.9062 13.2088 13.2279 13.6538 13.7297 14.1786 14.1894 14.3580 14.4207 14.5446 14.5816 14.6750 14.6981 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 0.0000-0.5000 ( 6382 PWs) bands (ev): -3.1387 -3.1387 -3.1379 -3.1379 -2.3166 -2.3166 -2.3135 -2.3135 1.1678 1.1678 1.2286 1.2286 1.9075 1.9075 2.0100 2.0100 4.8292 4.8292 4.8439 4.8439 5.1539 5.1539 5.1900 5.1900 5.5897 5.5897 5.6215 5.6215 6.4025 6.4025 6.5321 6.5321 6.6389 6.6389 6.7088 6.7088 7.1858 7.1858 7.2352 7.2352 7.3331 7.3331 7.4324 7.4324 7.6414 7.6414 7.7102 7.7102 8.0090 8.0090 8.0262 8.0262 8.6466 8.6466 8.7375 8.7375 8.9788 8.9788 8.9953 8.9953 9.1547 9.1547 9.2444 9.2444 9.5568 9.5568 9.6457 9.6457 9.8966 9.8966 9.8997 9.8997 10.1013 10.1013 10.3108 10.3108 10.3484 10.3484 10.4631 10.4631 12.6160 12.6160 12.6294 12.6294 13.6486 13.6486 13.6711 13.6711 14.1131 14.1131 14.1884 14.1884 14.4949 14.4949 14.5667 14.5667 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 0.2500 0.2500 ( 6298 PWs) bands (ev): -3.4198 -3.4193 -2.6710 -2.6692 -2.4679 -2.4631 -2.3259 -2.3220 0.9617 1.0071 1.3930 1.4413 1.7775 1.8479 1.9253 1.9500 4.8234 4.9172 4.9335 4.9642 5.2524 5.3117 5.5147 5.5532 5.6383 5.6752 5.8318 5.8896 6.0346 6.0624 6.0913 6.1382 6.5640 6.6477 6.7608 6.7768 6.9236 6.9649 6.9894 7.0402 7.1727 7.2837 7.3663 7.4668 7.7138 7.7504 8.0149 8.0566 8.2402 8.2730 8.2950 8.4263 8.5426 8.6350 8.7021 8.8267 8.9076 8.9660 8.9908 9.0154 9.1364 9.2032 9.2235 9.3068 9.3823 9.4757 9.5450 9.6670 9.7559 9.8003 9.8950 9.9019 9.9786 10.0638 10.1108 10.1713 10.2837 10.3366 10.3723 10.4151 12.3712 12.4264 12.7571 12.8207 13.2917 13.3514 13.7878 13.8669 13.9549 14.0409 14.1631 14.3508 14.4468 14.4783 14.6947 14.7708 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 0.2500-0.5000 ( 6304 PWs) bands (ev): -3.0081 -3.0081 -3.0067 -3.0067 -2.3759 -2.3759 -2.3693 -2.3693 0.9837 0.9837 1.0228 1.0228 1.8050 1.8050 1.8624 1.8624 4.9637 4.9637 5.0300 5.0300 5.0819 5.0819 5.1540 5.1540 5.4325 5.4325 5.5032 5.5032 6.1619 6.1619 6.2170 6.2170 6.9357 6.9357 6.9834 6.9834 7.1912 7.1912 7.3104 7.3104 7.3860 7.3860 7.4338 7.4338 7.7319 7.7319 7.8070 7.8070 8.4392 8.4392 8.5802 8.5802 8.6970 8.6970 8.7128 8.7128 8.9103 8.9103 8.9837 8.9837 9.2700 9.2700 9.3686 9.3686 9.4500 9.4500 9.6370 9.6370 9.7925 9.7925 9.9542 9.9542 10.2013 10.2013 10.3213 10.3213 10.4533 10.4533 10.6286 10.6286 12.5613 12.5613 12.6493 12.6493 13.4883 13.4883 13.5851 13.5851 13.6209 13.6209 13.8267 13.8267 14.5674 14.5674 14.6562 14.6562 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 = 0.0000-0.5000-0.5000 ( 6256 PWs) bands (ev): -2.8021 -2.8021 -2.8021 -2.8021 -2.5063 -2.5063 -2.5063 -2.5063 0.8092 0.8092 0.8092 0.8092 1.7655 1.7655 1.7655 1.7655 4.8128 4.8128 4.8128 4.8128 4.9230 4.9230 4.9230 4.9230 5.7793 5.7793 5.7793 5.7793 6.0270 6.0270 6.0270 6.0270 7.2225 7.2225 7.2225 7.2225 7.3803 7.3803 7.3803 7.3803 7.8219 7.8219 7.8219 7.8219 7.9880 7.9880 7.9880 7.9880 8.3148 8.3148 8.3148 8.3148 8.4841 8.4841 8.4841 8.4841 8.9121 8.9121 8.9121 8.9121 9.1679 9.1679 9.1679 9.1679 9.6088 9.6088 9.6088 9.6088 9.8906 9.8906 9.8906 9.8906 10.5916 10.5916 10.5916 10.5916 10.7146 10.7146 10.7146 10.7146 12.9627 12.9627 12.9627 12.9627 13.2377 13.2377 13.2377 13.2377 13.5151 13.5151 13.5151 13.5151 14.1472 14.1472 14.1472 14.1472 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 = 0.2500 0.2500 0.2500 ( 6331 PWs) bands (ev): -3.2616 -3.2611 -2.6335 -2.6329 -2.4856 -2.4849 -2.3444 -2.3439 0.8137 0.8480 1.2214 1.2423 1.6684 1.7113 1.7495 1.7628 4.8001 4.8056 4.9790 4.9900 5.0252 5.0882 5.5983 5.6119 5.6430 5.7236 5.8142 5.8664 6.1280 6.1315 6.2582 6.3545 6.4075 6.4853 6.5910 6.6471 6.7044 6.7228 7.3591 7.4274 7.5702 7.7160 7.7236 7.7660 7.9968 8.0338 8.0757 8.1257 8.2036 8.2338 8.4088 8.4561 8.6268 8.6269 8.6764 8.9375 8.9416 9.0316 9.0402 9.0451 9.1549 9.1606 9.1719 9.2738 9.4048 9.4182 9.5459 9.6283 9.7939 9.8615 9.8828 9.9370 10.0187 10.0369 10.2211 10.2401 10.3845 10.4042 10.4987 10.5011 12.4713 12.5177 12.5955 12.6373 13.5608 13.5915 13.6104 13.6849 13.7847 13.8121 14.2839 14.4146 14.5454 14.6166 14.6186 14.6821 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 = 0.2500 0.2500-0.5000 ( 6290 PWs) bands (ev): -2.8900 -2.8900 -2.8873 -2.8873 -2.4002 -2.4002 -2.3929 -2.3929 0.8382 0.8382 0.8685 0.8685 1.5866 1.5866 1.6301 1.6301 4.7438 4.7438 4.8080 4.8080 5.2230 5.2230 5.2705 5.2705 5.6184 5.6184 5.6861 5.6861 6.2080 6.2080 6.2835 6.2835 6.7884 6.7884 6.8817 6.8817 7.2955 7.2955 7.3501 7.3501 7.5561 7.5561 7.7530 7.7530 8.0648 8.0648 8.1366 8.1366 8.4401 8.4401 8.5806 8.5806 8.7243 8.7243 8.8062 8.8062 8.9656 8.9656 9.0404 9.0404 9.1964 9.1964 9.2981 9.2981 9.5047 9.5047 9.6585 9.6585 9.7366 9.7366 9.8325 9.8325 10.0994 10.0994 10.2120 10.2120 10.4577 10.4577 10.6885 10.6885 12.6095 12.6095 12.6780 12.6780 13.3606 13.3606 13.4290 13.4290 13.8816 13.8816 14.0415 14.0415 14.4555 14.4555 14.5538 14.5538 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 = 0.2500-0.5000-0.5000 ( 6296 PWs) bands (ev): -2.7076 -2.7076 -2.7060 -2.7060 -2.4835 -2.4835 -2.4821 -2.4821 0.7241 0.7241 0.7326 0.7326 1.3735 1.3735 1.3836 1.3836 4.8844 4.8844 4.8959 4.8959 4.9455 4.9455 4.9803 4.9803 5.9067 5.9067 5.9501 5.9501 6.0579 6.0579 6.1042 6.1042 7.0811 7.0811 7.1455 7.1455 7.2185 7.2185 7.2469 7.2469 8.1307 8.1307 8.1926 8.1926 8.2728 8.2728 8.2820 8.2820 8.4208 8.4208 8.5291 8.5291 8.6417 8.6417 8.6676 8.6676 8.9157 8.9157 8.9476 8.9476 9.1619 9.1619 9.2461 9.2461 9.5747 9.5747 9.6478 9.6478 9.8258 9.8258 9.8303 9.8303 10.2985 10.2985 10.3008 10.3008 10.4433 10.4433 10.4901 10.4901 12.7018 12.7018 12.7328 12.7328 13.0769 13.0769 13.0828 13.0828 14.0968 14.0968 14.1132 14.1132 14.1950 14.1950 14.2684 14.2684 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 =-0.5000-0.5000-0.5000 ( 6272 PWs) bands (ev): -2.5358 -2.5358 -2.5316 -2.5316 -2.5316 -2.5316 -2.5316 -2.5316 0.8198 0.8198 0.8436 0.8436 0.8436 0.8436 0.8436 0.8436 4.9410 4.9410 4.9410 4.9410 4.9410 4.9410 4.9912 4.9912 6.0853 6.0853 6.1967 6.1967 6.1967 6.1967 6.1967 6.1967 6.9370 6.9370 7.0237 7.0237 7.0237 7.0237 7.0237 7.0237 8.3575 8.3575 8.3575 8.3575 8.3575 8.3575 8.6219 8.6219 8.6508 8.6508 8.7608 8.7608 8.7608 8.7608 8.7608 8.7608 9.2413 9.2413 9.3696 9.3696 9.3696 9.3696 9.3696 9.3696 9.6313 9.6313 9.6313 9.6313 9.6313 9.6313 9.8829 9.8829 10.0521 10.0521 10.0564 10.0564 10.0564 10.0564 10.0564 10.0564 12.6257 12.6257 12.6257 12.6257 12.6257 12.6257 12.6777 12.6777 14.3364 14.3364 14.3364 14.3364 14.3364 14.3364 14.3822 14.3822 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 = 0.0000-0.5000 0.2500 ( 6304 PWs) bands (ev): -3.0085 -3.0085 -3.0062 -3.0062 -2.3755 -2.3755 -2.3695 -2.3695 0.9675 0.9675 1.0085 1.0085 1.8333 1.8333 1.9054 1.9054 4.6287 4.6287 4.6948 4.6948 5.2306 5.2306 5.3153 5.3153 5.7124 5.7124 5.7955 5.7955 6.1224 6.1224 6.2060 6.2060 6.8590 6.8590 6.9453 6.9453 7.2530 7.2530 7.3297 7.3297 7.4550 7.4550 7.5121 7.5121 7.5767 7.5767 7.6829 7.6829 8.2784 8.2784 8.3924 8.3924 8.7455 8.7455 8.8073 8.8073 9.0169 9.0169 9.0740 9.0740 9.1812 9.1812 9.3402 9.3402 9.4757 9.4757 9.6406 9.6406 9.8366 9.8366 9.9652 9.9652 10.1387 10.1387 10.2593 10.2593 10.4832 10.4832 10.6352 10.6352 12.6384 12.6384 12.6947 12.6947 13.5242 13.5242 13.6083 13.6083 13.8496 13.8496 13.9146 13.9146 14.5049 14.5049 14.6743 14.6743 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 the Fermi energy is 12.0440 ev ! total energy = -381.00892006 Ry Harris-Foulkes estimate = -381.00891776 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 60.19040250 Ry hartree contribution = 33.84174793 Ry xc contribution = -164.53618647 Ry ewald contribution = -310.50488402 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file SbIrS.save init_run : 12.52s CPU 23.99s WALL ( 1 calls) electrons : 404.80s CPU 413.59s WALL ( 1 calls) Called by init_run: wfcinit : 5.55s CPU 6.83s WALL ( 1 calls) potinit : 0.43s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 331.76s CPU 336.58s WALL ( 28 calls) sum_band : 42.40s CPU 43.57s WALL ( 28 calls) v_of_rho : 0.41s CPU 1.43s WALL ( 28 calls) v_h : 0.03s CPU 0.04s WALL ( 28 calls) v_xc : 0.38s CPU 1.04s WALL ( 28 calls) newd : 29.74s CPU 30.08s WALL ( 28 calls) mix_rho : 0.63s CPU 1.80s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.56s WALL ( 627 calls) cegterg : 319.39s CPU 324.09s WALL ( 308 calls) Called by sum_band: sum_band:bec : 7.06s CPU 7.12s WALL ( 308 calls) addusdens : 10.71s CPU 10.78s WALL ( 28 calls) Called by *egterg: h_psi : 136.78s CPU 139.69s WALL ( 1301 calls) s_psi : 35.52s CPU 35.63s WALL ( 1301 calls) g_psi : 0.29s CPU 0.29s WALL ( 982 calls) cdiaghg : 94.94s CPU 95.58s WALL ( 1279 calls) cegterg:over : 27.17s CPU 27.14s WALL ( 982 calls) cegterg:upda : 7.53s CPU 7.85s WALL ( 982 calls) cegterg:last : 4.31s CPU 4.39s WALL ( 352 calls) Called by h_psi: h_psi:vloc : 75.43s CPU 76.74s WALL ( 1301 calls) h_psi:vnl : 61.16s CPU 62.67s WALL ( 1301 calls) add_vuspsi : 26.80s CPU 27.52s WALL ( 1301 calls) General routines calbec : 44.46s CPU 45.26s WALL ( 1609 calls) fft : 1.54s CPU 2.22s WALL ( 862 calls) ffts : 0.12s CPU 0.24s WALL ( 224 calls) fftw : 81.67s CPU 82.89s WALL ( 452628 calls) interpolate : 0.40s CPU 0.57s WALL ( 224 calls) Parallel routines fft_scatter : 56.86s CPU 57.32s WALL ( 453714 calls) PWSCF : 7m 5.80s CPU 7m51.56s WALL This run was terminated on: 16:32: 5 15Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=