Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:44 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 35 10 2381 1045 160 Max 62 36 11 2388 1062 165 Sum 2221 1285 367 85871 37929 5825 bravais-lattice index = 14 lattice parameter (alat) = 9.9634 a.u. unit-cell volume = 871.7389 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.963391 celldm(2)= 1.000000 celldm(3)= 1.017734 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.017734 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.982575 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Sb read from file: /users/gautes/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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1965150), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3930301), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1965150), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3930301), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1965150), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3930301), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1965150), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3930301), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1965150), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3930301), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1965150), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3930301), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1965150), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3930301), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1965150), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3930301), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1965150), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3930301), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1965150), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3930301), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 85871 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 37929 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 278, 68) NL pseudopotentials 0.39 Mb ( 139, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2383) G-vector shells 0.01 Mb ( 1142) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 278, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.39 Mb ( 186, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99123, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 55.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 10.2 secs total energy = -303.24371350 Ry Harris-Foulkes estimate = -305.39891696 Ry estimated scf accuracy < 2.88866294 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.7 total cpu time spent up to now is 16.2 secs total energy = -304.16424499 Ry Harris-Foulkes estimate = -305.73119661 Ry estimated scf accuracy < 3.28790702 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 1.3 negative rho (up, down): 1.908E-03 0.000E+00 total cpu time spent up to now is 19.7 secs total energy = -304.13450748 Ry Harris-Foulkes estimate = -304.43136798 Ry estimated scf accuracy < 0.49563767 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-04, avg # of iterations = 4.7 negative rho (up, down): 5.236E-03 0.000E+00 total cpu time spent up to now is 26.6 secs total energy = -304.78996085 Ry Harris-Foulkes estimate = -305.06038633 Ry estimated scf accuracy < 0.89119892 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-04, avg # of iterations = 1.0 negative rho (up, down): 1.216E-02 0.000E+00 total cpu time spent up to now is 30.1 secs total energy = -304.76034143 Ry Harris-Foulkes estimate = -304.81597149 Ry estimated scf accuracy < 0.35715622 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 3.0 negative rho (up, down): 1.516E-03 0.000E+00 total cpu time spent up to now is 34.5 secs total energy = -304.78562123 Ry Harris-Foulkes estimate = -304.81184651 Ry estimated scf accuracy < 0.07838299 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 4.3 negative rho (up, down): 1.889E-06 0.000E+00 total cpu time spent up to now is 39.8 secs total energy = -304.78958219 Ry Harris-Foulkes estimate = -304.80127201 Ry estimated scf accuracy < 0.02363111 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 5.7 total cpu time spent up to now is 45.6 secs total energy = -304.79459240 Ry Harris-Foulkes estimate = -304.79476776 Ry estimated scf accuracy < 0.00059564 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 6.1 total cpu time spent up to now is 53.5 secs total energy = -304.79534038 Ry Harris-Foulkes estimate = -304.79545606 Ry estimated scf accuracy < 0.00060193 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.6 total cpu time spent up to now is 57.1 secs total energy = -304.79532603 Ry Harris-Foulkes estimate = -304.79537482 Ry estimated scf accuracy < 0.00022732 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 3.3 total cpu time spent up to now is 61.9 secs total energy = -304.79536164 Ry Harris-Foulkes estimate = -304.79536956 Ry estimated scf accuracy < 0.00002918 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 3.5 total cpu time spent up to now is 66.6 secs total energy = -304.79536834 Ry Harris-Foulkes estimate = -304.79536738 Ry estimated scf accuracy < 0.00000574 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.2 total cpu time spent up to now is 71.0 secs total energy = -304.79536671 Ry Harris-Foulkes estimate = -304.79536919 Ry estimated scf accuracy < 0.00000738 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.4 total cpu time spent up to now is 74.8 secs total energy = -304.79536572 Ry Harris-Foulkes estimate = -304.79536712 Ry estimated scf accuracy < 0.00000245 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 3.9 total cpu time spent up to now is 80.9 secs total energy = -304.79536717 Ry Harris-Foulkes estimate = -304.79536744 Ry estimated scf accuracy < 0.00000087 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.0 total cpu time spent up to now is 84.3 secs total energy = -304.79536709 Ry Harris-Foulkes estimate = -304.79536720 Ry estimated scf accuracy < 0.00000035 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 3.1 total cpu time spent up to now is 89.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4739 PWs) bands (ev): -26.6343 -26.6343 -14.2146 -14.2146 -11.9750 -11.9750 -11.9179 -11.9179 -11.8289 -11.8289 -10.8932 -10.8932 -10.8330 -10.8330 -9.2431 -9.2431 -8.1806 -8.1806 -8.1476 -8.1476 -4.1628 -4.1628 -0.3877 -0.3877 0.1380 0.1380 0.6964 0.6964 0.7993 0.7993 1.1403 1.1403 1.2945 1.2945 3.4345 3.4345 3.7531 3.7531 3.7608 3.7608 4.1858 4.1858 4.3229 4.3229 4.3559 4.3559 4.6349 4.6349 4.6730 4.6730 4.6860 4.6860 4.8417 4.8417 4.8549 4.8549 8.4598 8.4598 11.8556 11.8556 12.6646 12.6646 13.2581 13.2582 13.3174 13.3174 13.3459 13.3459 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 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 0.1965 ( 4744 PWs) bands (ev): -26.6342 -26.6342 -14.2226 -14.2226 -11.9881 -11.9881 -11.9269 -11.9269 -11.7989 -11.7989 -10.8488 -10.8488 -10.8034 -10.8034 -9.2954 -9.2954 -8.2180 -8.2180 -8.1931 -8.1931 -4.1516 -4.1516 -0.2394 -0.2394 0.1070 0.1070 0.7824 0.7824 0.8997 0.8997 1.0955 1.0955 1.2463 1.2463 3.5175 3.5175 3.8233 3.8233 3.8303 3.8303 4.1066 4.1066 4.2562 4.2562 4.2921 4.2921 4.3478 4.3478 4.7132 4.7132 4.7238 4.7238 4.7675 4.7675 4.7735 4.7735 8.7841 8.7841 11.9769 11.9769 12.4212 12.4212 13.2262 13.2262 13.2736 13.2736 13.2781 13.2781 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 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 0.3930 ( 4732 PWs) bands (ev): -26.6340 -26.6340 -14.2353 -14.2353 -12.0075 -12.0075 -11.9407 -11.9407 -11.7501 -11.7501 -10.7732 -10.7732 -10.7550 -10.7550 -9.3848 -9.3848 -8.2794 -8.2794 -8.2667 -8.2667 -4.1332 -4.1332 0.0265 0.0265 0.0551 0.0551 0.9351 0.9351 1.0270 1.0270 1.0751 1.0751 1.1728 1.1728 3.6889 3.6889 3.8391 3.8391 3.9600 3.9600 3.9649 3.9649 4.0088 4.0088 4.1254 4.1254 4.1586 4.1586 4.5494 4.5494 4.5551 4.5551 4.8594 4.8594 4.8702 4.8702 9.3059 9.3059 12.0540 12.0540 12.1779 12.1779 13.1124 13.1124 13.1526 13.1526 13.1855 13.1855 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 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 0.1925-0.0000 ( 4749 PWs) bands (ev): -26.6341 -26.6341 -14.1183 -14.1183 -12.1675 -12.1675 -12.0143 -12.0143 -11.7446 -11.7446 -10.8743 -10.8743 -10.7954 -10.7954 -9.2680 -9.2680 -8.2059 -8.2059 -8.1590 -8.1590 -3.8947 -3.8947 -0.5220 -0.5220 0.0748 0.0748 0.7634 0.7634 0.8899 0.8899 1.1963 1.1963 1.5645 1.5645 3.2553 3.2553 3.5525 3.5525 3.7550 3.7550 3.9608 3.9608 4.2505 4.2505 4.3539 4.3539 4.5213 4.5213 4.5740 4.5740 4.7384 4.7384 4.8943 4.8943 4.9589 4.9589 8.9632 8.9632 11.7342 11.7342 12.8578 12.8578 13.2592 13.2592 13.2726 13.2726 13.3242 13.3242 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 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 0.1925 0.1965 ( 4736 PWs) bands (ev): -26.6340 -26.6340 -14.1230 -14.1230 -12.1724 -12.1724 -12.0136 -12.0136 -11.7198 -11.7198 -10.8722 -10.8722 -10.7704 -10.7704 -9.3036 -9.3036 -8.2428 -8.2428 -8.1754 -8.1754 -3.8804 -3.8804 -0.4285 -0.4285 0.0374 0.0374 0.7954 0.7954 0.9805 0.9805 1.1942 1.1942 1.5387 1.5387 3.2638 3.2638 3.6438 3.6438 3.7648 3.7648 3.9387 3.9387 4.1825 4.1825 4.3544 4.3544 4.4243 4.4243 4.5701 4.5701 4.6573 4.6573 4.8206 4.8206 4.9607 4.9607 9.2023 9.2023 11.8475 11.8475 12.6365 12.6365 13.1154 13.1154 13.2718 13.2718 13.3519 13.3519 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 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 0.1925 0.3930 ( 4733 PWs) bands (ev): -26.6338 -26.6338 -14.1304 -14.1304 -12.1756 -12.1756 -12.0211 -12.0211 -11.6735 -11.6735 -10.8304 -10.8304 -10.7725 -10.7725 -9.3565 -9.3565 -8.2778 -8.2778 -8.2291 -8.2291 -3.8569 -3.8569 -0.2638 -0.2638 -0.0240 -0.0240 0.8703 0.8703 1.0870 1.0870 1.2140 1.2140 1.4964 1.4964 3.2799 3.2799 3.7179 3.7179 3.8094 3.8094 3.9891 3.9891 4.0981 4.0981 4.1503 4.1503 4.4227 4.4227 4.4573 4.4573 4.5054 4.5054 4.8537 4.8537 4.9217 4.9217 9.6049 9.6049 12.0548 12.0548 12.3221 12.3221 13.0392 13.0392 13.1841 13.1841 13.2477 13.2477 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 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 0.3849-0.0000 ( 4749 PWs) bands (ev): -26.6337 -26.6337 -13.8557 -13.8557 -12.6293 -12.6293 -12.1320 -12.1320 -11.5424 -11.5424 -10.9492 -10.9492 -10.7108 -10.7108 -9.3145 -9.3145 -8.2574 -8.2574 -8.1736 -8.1736 -3.2491 -3.2491 -0.9299 -0.9299 0.1335 0.1335 0.8519 0.8519 1.1070 1.1070 1.2484 1.2484 1.9469 1.9469 2.8620 2.8620 3.1167 3.1167 3.6919 3.6919 4.0112 4.0112 4.0592 4.0592 4.3180 4.3180 4.3475 4.3475 4.5425 4.5425 4.8416 4.8416 4.8513 4.8513 5.0233 5.0233 9.9550 9.9550 11.4104 11.4104 12.8110 12.8110 13.2061 13.2061 13.2851 13.2851 13.4604 13.4604 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 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 0.3849 0.1965 ( 4749 PWs) bands (ev): -26.6336 -26.6336 -13.8501 -13.8501 -12.6298 -12.6298 -12.1140 -12.1140 -11.5518 -11.5518 -10.9404 -10.9404 -10.7521 -10.7521 -9.3114 -9.3114 -8.2552 -8.2552 -8.1760 -8.1760 -3.2281 -3.2281 -0.9167 -0.9167 0.0923 0.0923 0.8156 0.8156 1.1589 1.1589 1.2876 1.2876 1.9333 1.9333 2.8453 2.8453 3.1747 3.1747 3.7398 3.7398 3.8896 3.8896 4.1096 4.1096 4.3833 4.3833 4.4139 4.4139 4.4829 4.4829 4.7638 4.7638 4.8004 4.8004 5.0365 5.0365 10.0486 10.0486 11.5157 11.5157 12.7966 12.7966 13.1521 13.1521 13.2990 13.2990 13.3779 13.3779 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 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 0.3849 0.3930 ( 4752 PWs) bands (ev): -26.6334 -26.6334 -13.8411 -13.8411 -12.6284 -12.6284 -12.0878 -12.0878 -11.5646 -11.5646 -10.9141 -10.9141 -10.8313 -10.8313 -9.3080 -9.3080 -8.2589 -8.2589 -8.1723 -8.1723 -3.1944 -3.1944 -0.8914 -0.8914 0.0244 0.0244 0.7546 0.7546 1.2174 1.2174 1.4029 1.4029 1.8914 1.8914 2.7950 2.7950 3.2848 3.2848 3.8365 3.8365 3.8572 3.8572 4.1557 4.1557 4.2137 4.2137 4.4194 4.4194 4.5507 4.5507 4.7149 4.7149 4.8045 4.8045 4.9603 4.9603 10.2068 10.2068 11.7122 11.7122 12.7867 12.7867 13.0005 13.0005 13.1751 13.1751 13.5700 13.5700 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 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 = 0.0000-0.5774 0.0000 ( 4748 PWs) bands (ev): -26.6335 -26.6335 -13.6253 -13.6253 -12.9482 -12.9482 -12.1829 -12.1829 -11.3728 -11.3728 -11.0709 -11.0709 -10.6729 -10.6729 -9.3360 -9.3360 -8.2820 -8.2820 -8.1783 -8.1783 -2.7916 -2.7916 -1.2791 -1.2791 0.2899 0.2899 0.7772 0.7772 1.2037 1.2037 1.3309 1.3309 1.9066 1.9066 2.8207 2.8207 3.0371 3.0371 3.6449 3.6449 3.8427 3.8427 4.0504 4.0504 4.3159 4.3159 4.4594 4.4594 4.5283 4.5283 4.7501 4.7501 4.8375 4.8375 5.0420 5.0420 10.6571 10.6571 11.0619 11.0619 12.4888 12.4888 13.2068 13.2068 13.2987 13.2987 13.9464 13.9464 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 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 = 0.0000-0.5774 0.1965 ( 4748 PWs) bands (ev): -26.6334 -26.6334 -13.6057 -13.6057 -12.9588 -12.9588 -12.1565 -12.1565 -11.4288 -11.4288 -11.0324 -11.0324 -10.7395 -10.7395 -9.3121 -9.3121 -8.2536 -8.2536 -8.1834 -8.1834 -2.7597 -2.7597 -1.3047 -1.3047 0.2243 0.2243 0.7681 0.7681 1.3039 1.3039 1.3337 1.3337 1.7922 1.7922 2.9049 2.9049 3.0382 3.0382 3.6839 3.6839 3.7623 3.7623 4.2493 4.2493 4.2531 4.2531 4.4277 4.4277 4.5845 4.5845 4.7157 4.7157 4.7900 4.7900 5.0363 5.0363 10.6310 10.6310 11.1809 11.1809 12.6778 12.6778 13.1922 13.1922 13.3609 13.3609 13.5962 13.5963 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 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 = 0.0000-0.5774 0.3930 ( 4746 PWs) bands (ev): -26.6332 -26.6332 -13.5724 -13.5724 -12.9755 -12.9755 -12.1099 -12.1099 -11.5177 -11.5177 -10.9622 -10.9622 -10.8523 -10.8523 -9.2874 -9.2874 -8.2484 -8.2484 -8.1462 -8.1462 -2.7080 -2.7080 -1.3465 -1.3465 0.1227 0.1227 0.7602 0.7602 1.3210 1.3210 1.4870 1.4870 1.6433 1.6433 3.0092 3.0092 3.0370 3.0370 3.6975 3.6975 3.7770 3.7770 4.2063 4.2063 4.2867 4.2867 4.4724 4.4724 4.5348 4.5348 4.7840 4.7840 4.8099 4.8099 4.9721 4.9721 10.5956 10.5956 11.4062 11.4062 12.9999 12.9999 13.1701 13.1701 13.2804 13.2804 13.3806 13.3806 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 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 = 0.1667 0.2887-0.0000 ( 4727 PWs) bands (ev): -26.6338 -26.6338 -13.9356 -13.9356 -12.5017 -12.5017 -12.1030 -12.1030 -11.6031 -11.6031 -10.9236 -10.9236 -10.7277 -10.7277 -9.3019 -9.3019 -8.2433 -8.2433 -8.1713 -8.1713 -3.4273 -3.4273 -0.8200 -0.8200 0.0925 0.0925 0.8432 0.8432 1.0748 1.0748 1.2205 1.2205 1.9488 1.9488 2.7301 2.7301 3.3739 3.3739 3.7482 3.7482 3.9322 3.9322 4.1569 4.1569 4.2220 4.2220 4.4712 4.4712 4.5040 4.5040 4.8000 4.8000 4.9175 4.9175 5.0085 5.0085 9.6775 9.6775 11.5284 11.5284 12.9066 12.9066 13.1428 13.1428 13.2656 13.2656 13.3107 13.3107 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 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 = 0.1667 0.2887 0.1965 ( 4751 PWs) bands (ev): -26.6337 -26.6337 -13.9325 -13.9325 -12.4746 -12.4746 -12.1082 -12.1082 -11.5864 -11.5864 -10.9865 -10.9865 -10.7474 -10.7474 -9.2869 -9.2869 -8.2388 -8.2388 -8.1527 -8.1527 -3.4208 -3.4208 -0.7960 -0.7960 0.0436 0.0436 0.8366 0.8366 1.0513 1.0513 1.2312 1.2312 1.9096 1.9096 2.7694 2.7694 3.4169 3.4169 3.7946 3.7946 3.8861 3.8861 4.0901 4.0901 4.3301 4.3301 4.4230 4.4230 4.6134 4.6134 4.7861 4.7861 4.8889 4.8889 4.9925 4.9925 9.7869 9.7869 11.6615 11.6615 12.8201 12.8201 13.0068 13.0068 13.3282 13.3282 13.3760 13.3760 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 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 = 0.1667 0.2887 0.3930 ( 4741 PWs) bands (ev): -26.6335 -26.6335 -13.9300 -13.9300 -12.4681 -12.4681 -12.1038 -12.1038 -11.5734 -11.5734 -10.9770 -10.9770 -10.7769 -10.7769 -9.3009 -9.3009 -8.2337 -8.2337 -8.1957 -8.1957 -3.3896 -3.3896 -0.7285 -0.7285 -0.0027 -0.0027 0.7777 0.7777 1.1526 1.1526 1.3028 1.3028 1.9096 1.9096 2.7349 2.7349 3.5314 3.5314 3.7509 3.7509 3.9553 3.9553 4.1606 4.1606 4.1949 4.1949 4.4811 4.4811 4.5186 4.5186 4.6871 4.6871 4.8420 4.8420 4.9323 4.9323 10.0379 10.0379 11.8462 11.8462 12.5488 12.5488 13.0373 13.0373 13.2100 13.2100 13.5064 13.5064 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 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 = 0.1667 0.4811-0.0000 ( 4721 PWs) bands (ev): -26.6335 -26.6335 -13.6304 -13.6304 -12.9379 -12.9379 -12.1808 -12.1808 -11.3875 -11.3875 -11.0563 -11.0563 -10.6880 -10.6880 -9.3299 -9.3299 -8.2781 -8.2781 -8.1792 -8.1792 -2.7531 -2.7531 -1.3599 -1.3599 0.2713 0.2713 0.7620 0.7620 1.2443 1.2443 1.4331 1.4331 2.0228 2.0228 2.5744 2.5744 2.8392 2.8392 3.8785 3.8785 4.0108 4.0108 4.0894 4.0894 4.2692 4.2692 4.3493 4.3493 4.5054 4.5054 4.7772 4.7772 4.8458 4.8458 5.0374 5.0374 10.5057 10.5057 11.1863 11.1863 12.6042 12.6042 12.8890 12.8890 13.2733 13.2733 13.7787 13.7787 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 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 = 0.1667 0.4811 0.1965 ( 4745 PWs) bands (ev): -26.6334 -26.6334 -13.6132 -13.6132 -12.9175 -12.9175 -12.1545 -12.1545 -11.4310 -11.4310 -11.1050 -11.1050 -10.7785 -10.7785 -9.2655 -9.2655 -8.2277 -8.2277 -8.1363 -8.1363 -2.7547 -2.7547 -1.3841 -1.3841 0.1984 0.1984 0.6735 0.6735 1.2063 1.2063 1.4044 1.4044 1.9729 1.9729 2.5959 2.5959 2.9199 2.9199 3.8476 3.8476 3.9663 3.9663 4.1063 4.1063 4.3201 4.3201 4.5640 4.5640 4.5867 4.5867 4.8455 4.8455 4.9003 4.9003 4.9750 4.9750 10.5184 10.5184 11.3314 11.3314 12.5837 12.5837 12.9552 12.9552 13.3631 13.3631 13.4205 13.4206 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 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 = 0.1667 0.4811 0.3930 ( 4757 PWs) bands (ev): -26.6332 -26.6332 -13.5911 -13.5911 -12.9079 -12.9079 -12.1509 -12.1509 -11.4903 -11.4903 -11.1202 -11.1202 -10.7749 -10.7749 -9.2559 -9.2559 -8.2134 -8.2134 -8.1406 -8.1406 -2.7182 -2.7182 -1.3910 -1.3910 0.1673 0.1673 0.6471 0.6471 1.2748 1.2748 1.4289 1.4289 1.9352 1.9352 2.5821 2.5821 2.9825 2.9825 3.8257 3.8257 4.0093 4.0093 4.1371 4.1371 4.3221 4.3221 4.5498 4.5498 4.6045 4.6045 4.8198 4.8198 4.8721 4.8721 4.9129 4.9129 10.5758 10.5758 11.4631 11.4631 12.7234 12.7234 12.9890 12.9890 13.3392 13.3392 13.4749 13.4749 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 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 = 0.3333 0.5774-0.0000 ( 4701 PWs) bands (ev): -26.6334 -26.6334 -13.3105 -13.3105 -13.2935 -13.2935 -12.2045 -12.2045 -11.2070 -11.2070 -11.2060 -11.2060 -10.6971 -10.6971 -9.3325 -9.3325 -8.2863 -8.2863 -8.1806 -8.1806 -2.0675 -2.0675 -2.0414 -2.0414 0.4754 0.4754 0.5531 0.5531 1.3209 1.3209 1.7298 1.7298 2.1686 2.1686 2.1914 2.1914 2.5812 2.5812 4.0806 4.0806 4.1309 4.1309 4.1389 4.1389 4.1434 4.1434 4.4547 4.4547 4.4580 4.4580 4.7289 4.7289 4.7389 4.7389 5.0527 5.0527 10.9210 10.9210 10.9215 10.9215 12.5450 12.5450 12.6666 12.6666 13.2456 13.2456 13.9495 13.9495 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 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 = 0.3333 0.5774 0.1965 ( 4728 PWs) bands (ev): -26.6333 -26.6333 -13.2862 -13.2862 -13.2656 -13.2656 -12.1710 -12.1710 -11.2976 -11.2976 -11.2737 -11.2737 -10.7848 -10.7848 -9.2432 -9.2432 -8.2166 -8.2166 -8.1132 -8.1132 -2.0941 -2.0941 -2.0655 -2.0655 0.3735 0.3735 0.4552 0.4552 1.1623 1.1623 1.7274 1.7274 2.1756 2.1756 2.2076 2.2076 2.6170 2.6170 3.9960 3.9960 4.0079 4.0079 4.1361 4.1361 4.3225 4.3225 4.6725 4.6725 4.6789 4.6789 4.8455 4.8455 4.8500 4.8500 4.9873 4.9873 10.9888 10.9888 10.9970 10.9970 12.4991 12.4991 12.6506 12.6506 13.3358 13.3359 13.6040 13.6042 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 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 = 0.3333 0.5774 0.3930 ( 4767 PWs) bands (ev): -26.6332 -26.6332 -13.2599 -13.2599 -13.2368 -13.2368 -12.2033 -12.2033 -11.3628 -11.3628 -11.3285 -11.3285 -10.7219 -10.7219 -9.2320 -9.2320 -8.1894 -8.1894 -8.1277 -8.1277 -2.0831 -2.0831 -2.0572 -2.0572 0.3945 0.3945 0.4740 0.4740 1.1334 1.1334 1.7408 1.7408 2.1362 2.1362 2.1849 2.1849 2.6639 2.6639 4.0318 4.0318 4.0484 4.0484 4.1115 4.1115 4.3635 4.3635 4.6622 4.6622 4.6788 4.6788 4.8001 4.8001 4.8078 4.8078 4.9825 4.9825 11.0346 11.0346 11.0421 11.0421 12.7122 12.7122 12.8613 12.8613 13.2711 13.2711 13.2931 13.2931 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 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 =-0.1667-0.2887 0.1965 ( 4751 PWs) bands (ev): -26.6337 -26.6337 -13.9349 -13.9349 -12.5115 -12.5115 -12.0932 -12.0932 -11.6077 -11.6077 -10.8717 -10.8717 -10.7385 -10.7385 -9.3334 -9.3334 -8.2710 -8.2710 -8.1928 -8.1928 -3.4005 -3.4005 -0.7750 -0.7750 0.0739 0.0739 0.7937 0.7937 1.1933 1.1933 1.2920 1.2920 1.9809 1.9809 2.7010 2.7010 3.4430 3.4430 3.7078 3.7078 3.9422 3.9422 4.1110 4.1110 4.2158 4.2158 4.3677 4.3677 4.5072 4.5072 4.7309 4.7309 4.7884 4.7884 5.0616 5.0616 9.8342 9.8342 11.6012 11.6012 12.7621 12.7621 13.0244 13.0244 13.3037 13.3037 13.3558 13.3558 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 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 =-0.1667-0.2887 0.3930 ( 4741 PWs) bands (ev): -26.6335 -26.6335 -13.9315 -13.9315 -12.4915 -12.4915 -12.0891 -12.0891 -11.5996 -11.5996 -10.9045 -10.9045 -10.7604 -10.7604 -9.3361 -9.3361 -8.2825 -8.2825 -8.1887 -8.1887 -3.3771 -3.3771 -0.7213 -0.7213 0.0126 0.0126 0.7541 0.7541 1.2495 1.2495 1.3519 1.3519 1.9583 1.9583 2.7142 2.7142 3.5465 3.5465 3.7162 3.7162 3.8261 3.8261 4.1856 4.1856 4.2231 4.2231 4.3214 4.3214 4.4965 4.4965 4.6633 4.6633 4.8396 4.8396 4.9887 4.9887 10.0487 10.0487 11.7964 11.7964 12.6389 12.6389 12.9380 12.9380 13.2222 13.2222 13.4946 13.4946 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 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 =-0.1667-0.4811 0.1965 ( 4745 PWs) bands (ev): -26.6334 -26.6334 -13.6195 -13.6195 -12.9411 -12.9411 -12.1949 -12.1949 -11.4164 -11.4164 -11.0330 -11.0330 -10.6390 -10.6390 -9.3583 -9.3583 -8.2856 -8.2856 -8.2202 -8.2202 -2.7158 -2.7158 -1.3527 -1.3527 0.2829 0.2829 0.7915 0.7915 1.3395 1.3395 1.4735 1.4735 2.0104 2.0104 2.5553 2.5553 2.9159 2.9159 3.8300 3.8300 3.9157 3.9157 4.1862 4.1862 4.2081 4.2081 4.3485 4.3485 4.4412 4.4412 4.6338 4.6338 4.7660 4.7660 5.1019 5.1019 10.5341 10.5341 11.2090 11.2090 12.7106 12.7106 13.0070 13.0070 13.3440 13.3440 13.6828 13.6828 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 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 =-0.1667-0.4811 0.3930 ( 4757 PWs) bands (ev): -26.6332 -26.6332 -13.5953 -13.5953 -12.9230 -12.9230 -12.1745 -12.1745 -11.4853 -11.4853 -11.0788 -11.0788 -10.6828 -10.6828 -9.3149 -9.3149 -8.2618 -8.2618 -8.1774 -8.1774 -2.6942 -2.6942 -1.3723 -1.3723 0.2140 0.2140 0.7147 0.7147 1.3624 1.3624 1.4812 1.4812 1.9578 1.9578 2.5600 2.5600 2.9979 2.9979 3.8173 3.8173 3.9356 3.9356 4.1640 4.1640 4.3033 4.3033 4.3743 4.3743 4.4501 4.4501 4.7104 4.7104 4.8044 4.8044 5.0526 5.0526 10.5731 10.5731 11.3807 11.3807 12.7698 12.7698 13.1384 13.1384 13.2774 13.2774 13.6552 13.6552 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 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 =-0.3333-0.5774 0.1965 ( 4728 PWs) bands (ev): -26.6333 -26.6333 -13.3005 -13.3005 -13.2836 -13.2836 -12.2524 -12.2524 -11.2187 -11.2187 -11.2181 -11.2181 -10.5749 -10.5749 -9.3803 -9.3803 -8.3010 -8.3010 -8.2390 -8.2390 -2.0403 -2.0403 -2.0183 -2.0183 0.5620 0.5620 0.6338 0.6338 1.3714 1.3714 1.7434 1.7434 2.1407 2.1407 2.1742 2.1742 2.6915 2.6915 3.8647 3.8647 4.1228 4.1228 4.2490 4.2490 4.2566 4.2566 4.2905 4.2905 4.3054 4.3054 4.6219 4.6219 4.6345 4.6345 5.1339 5.1339 10.8969 10.8969 10.8982 10.8982 12.7386 12.7386 12.8206 12.8206 13.4067 13.4067 14.1595 14.1597 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 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 =-0.3333-0.5774 0.3930 ( 4767 PWs) bands (ev): -26.6331 -26.6331 -13.2692 -13.2692 -13.2486 -13.2486 -12.2521 -12.2521 -11.3153 -11.3153 -11.2951 -11.2951 -10.5932 -10.5932 -9.3158 -9.3158 -8.2406 -8.2406 -8.2046 -8.2046 -2.0494 -2.0494 -2.0276 -2.0276 0.5075 0.5075 0.5804 0.5804 1.2563 1.2563 1.7492 1.7492 2.1205 2.1205 2.1714 2.1714 2.7057 2.7057 4.0777 4.0777 4.1033 4.1033 4.1816 4.1816 4.1986 4.1986 4.3691 4.3691 4.3738 4.3738 4.7323 4.7323 4.7399 4.7399 5.0872 5.0872 10.9793 10.9793 10.9796 10.9796 12.8207 12.8207 12.9046 12.9046 13.5658 13.5658 13.6309 13.6312 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 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 6.5278 ev ! total energy = -304.79536718 Ry Harris-Foulkes estimate = -304.79536719 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.78456315 Ry hartree contribution = 79.07650364 Ry xc contribution = -88.66574942 Ry ewald contribution = -203.42155825 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file SrxSbO3x2.save init_run : 1.71s CPU 1.79s WALL ( 1 calls) electrons : 83.80s CPU 85.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 70.80s CPU 71.75s WALL ( 17 calls) sum_band : 11.38s CPU 11.52s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.08s WALL ( 18 calls) newd : 1.50s CPU 1.53s WALL ( 18 calls) mix_rho : 0.06s CPU 0.06s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 945 calls) cegterg : 68.10s CPU 68.92s WALL ( 459 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.79s WALL ( 459 calls) addusdens : 1.22s CPU 1.22s WALL ( 17 calls) Called by *egterg: h_psi : 42.15s CPU 42.77s WALL ( 2081 calls) s_psi : 2.72s CPU 2.77s WALL ( 2081 calls) g_psi : 0.09s CPU 0.09s WALL ( 1595 calls) cdiaghg : 17.62s CPU 17.80s WALL ( 2054 calls) cegterg:over : 2.33s CPU 2.27s WALL ( 1595 calls) cegterg:upda : 1.84s CPU 1.89s WALL ( 1595 calls) cegterg:last : 0.66s CPU 0.64s WALL ( 464 calls) cdiaghg:chol : 0.97s CPU 1.04s WALL ( 2054 calls) cdiaghg:inve : 0.70s CPU 0.69s WALL ( 2054 calls) cdiaghg:para : 1.21s CPU 1.19s WALL ( 4108 calls) Called by h_psi: h_psi:vloc : 35.89s CPU 36.40s WALL ( 2081 calls) h_psi:vnl : 6.14s CPU 6.24s WALL ( 2081 calls) add_vuspsi : 3.16s CPU 3.19s WALL ( 2081 calls) General routines calbec : 3.98s CPU 4.10s WALL ( 2540 calls) fft : 0.18s CPU 0.18s WALL ( 542 calls) ffts : 0.02s CPU 0.03s WALL ( 140 calls) fftw : 39.81s CPU 40.34s WALL ( 399388 calls) interpolate : 0.08s CPU 0.08s WALL ( 140 calls) Parallel routines fft_scatter : 12.94s CPU 13.28s WALL ( 400070 calls) PWSCF : 1m29.26s CPU 1m32.51s WALL This run was terminated on: 21: 1:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=