Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:42 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 52 32 9 1481 709 114 Max 53 33 10 1484 724 116 Sum 1879 1159 349 53377 25821 4111 bravais-lattice index = 14 lattice parameter (alat) = 10.2222 a.u. unit-cell volume = 755.3023 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 259.0000 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)= 10.222221 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 53377 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 190, 32) NL pseudopotentials 0.15 Mb ( 95, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1483) G-vector shells 0.00 Mb ( 410) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 190, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.95427, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 10.4 secs total energy = -139.35843148 Ry Harris-Foulkes estimate = -139.64733075 Ry estimated scf accuracy < 0.38964350 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.5 total cpu time spent up to now is 12.8 secs total energy = -139.44235950 Ry Harris-Foulkes estimate = -139.63082650 Ry estimated scf accuracy < 0.39312686 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.2 total cpu time spent up to now is 14.7 secs total energy = -139.52840693 Ry Harris-Foulkes estimate = -139.52935307 Ry estimated scf accuracy < 0.00519735 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 4.9 total cpu time spent up to now is 17.4 secs total energy = -139.52982468 Ry Harris-Foulkes estimate = -139.52994748 Ry estimated scf accuracy < 0.00034988 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 3.5 total cpu time spent up to now is 19.7 secs total energy = -139.52986444 Ry Harris-Foulkes estimate = -139.52986924 Ry estimated scf accuracy < 0.00001190 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.1 secs total energy = -139.52986831 Ry Harris-Foulkes estimate = -139.52986839 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.2 secs total energy = -139.52986838 Ry Harris-Foulkes estimate = -139.52986837 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 26.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev): -22.6050 -22.6050 -22.4688 -22.4688 -7.4650 -7.4650 -7.0775 -7.0775 -6.6227 -6.6227 -6.6227 -6.6227 -6.1828 -6.1828 -6.1828 -6.1828 -6.1133 -6.1133 3.1020 3.1020 3.1725 3.1725 3.1725 3.1725 5.6994 5.6994 8.2759 8.2759 8.2759 8.2759 10.3450 10.3450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3242 PWs) bands (ev): -22.5955 -22.5955 -22.4776 -22.4776 -7.4493 -7.4493 -7.1502 -7.1502 -6.6240 -6.6240 -6.5989 -6.5989 -6.4372 -6.4372 -6.2182 -6.2182 -5.8029 -5.8029 3.0527 3.0527 3.1861 3.1861 3.2324 3.2324 6.2440 6.2440 8.3944 8.3944 8.4035 8.4035 9.7877 9.7877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3239 PWs) bands (ev): -22.5697 -22.5697 -22.5017 -22.5017 -7.4297 -7.4297 -7.2765 -7.2765 -6.7232 -6.7232 -6.5303 -6.5303 -6.4799 -6.4799 -6.3101 -6.3101 -5.5637 -5.5637 3.0276 3.0276 3.2964 3.2964 3.3571 3.3571 7.2331 7.2331 8.7237 8.7237 8.7499 8.7499 9.1077 9.1077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3214 PWs) bands (ev): -22.5354 -22.5354 -22.5352 -22.5352 -7.4459 -7.4459 -7.3071 -7.3071 -6.7824 -6.7824 -6.4613 -6.4613 -6.4377 -6.4377 -6.4142 -6.4142 -5.4836 -5.4836 3.0658 3.0658 3.3557 3.3557 3.4222 3.4222 7.7759 7.7759 8.5360 8.5360 8.9831 8.9832 9.0144 9.0144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3242 PWs) bands (ev): -22.5955 -22.5955 -22.4776 -22.4776 -7.4493 -7.4493 -7.1502 -7.1502 -6.6240 -6.6240 -6.5989 -6.5989 -6.4372 -6.4372 -6.2182 -6.2182 -5.8029 -5.8029 3.0527 3.0527 3.1861 3.1861 3.2324 3.2324 6.2440 6.2440 8.3944 8.3944 8.4035 8.4035 9.7877 9.7877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3223 PWs) bands (ev): -22.5931 -22.5931 -22.4797 -22.4797 -7.4489 -7.4489 -7.1954 -7.1954 -6.6560 -6.6560 -6.5365 -6.5365 -6.4995 -6.4995 -6.1638 -6.1638 -5.7798 -5.7798 2.9569 2.9569 3.2467 3.2467 3.2802 3.2802 6.4223 6.4223 8.2142 8.2142 8.4866 8.4866 10.2101 10.2102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3238 PWs) bands (ev): -22.5749 -22.5749 -22.4964 -22.4964 -7.4472 -7.4472 -7.3264 -7.3264 -6.7137 -6.7137 -6.5696 -6.5696 -6.4385 -6.4385 -6.2031 -6.2031 -5.5983 -5.5983 2.9242 2.9242 3.3362 3.3362 3.3853 3.3853 7.1774 7.1774 8.1631 8.1631 8.8035 8.8035 9.8065 9.8066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3231 PWs) bands (ev): -22.5464 -22.5464 -22.5238 -22.5238 -7.5061 -7.5061 -7.3385 -7.3385 -6.7884 -6.7884 -6.5514 -6.5514 -6.3530 -6.3530 -6.2890 -6.2890 -5.4905 -5.4905 3.0666 3.0666 3.3376 3.3376 3.4434 3.4434 7.3928 7.3928 8.6367 8.6367 9.1609 9.1609 9.1934 9.1934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3213 PWs) bands (ev): -22.5549 -22.5549 -22.5156 -22.5156 -7.4899 -7.4899 -7.3186 -7.3186 -6.7805 -6.7805 -6.5427 -6.5427 -6.4044 -6.4044 -6.2703 -6.2703 -5.5095 -5.5095 3.0914 3.0914 3.3160 3.3160 3.3906 3.3906 7.3620 7.3620 8.5659 8.5659 8.9560 8.9560 9.5049 9.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3230 PWs) bands (ev): -22.5813 -22.5813 -22.4906 -22.4906 -7.4430 -7.4430 -7.2503 -7.2503 -6.6931 -6.6931 -6.5299 -6.5299 -6.5116 -6.5116 -6.2243 -6.2243 -5.6441 -5.6441 3.0063 3.0063 3.2538 3.2538 3.3188 3.3188 6.8939 6.8939 8.4095 8.4095 8.5609 8.5609 9.6206 9.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3239 PWs) bands (ev): -22.5697 -22.5697 -22.5017 -22.5017 -7.4297 -7.4297 -7.2765 -7.2765 -6.7232 -6.7232 -6.5303 -6.5303 -6.4799 -6.4799 -6.3101 -6.3101 -5.5637 -5.5637 3.0276 3.0276 3.2964 3.2964 3.3571 3.3571 7.2331 7.2331 8.7237 8.7237 8.7499 8.7499 9.1077 9.1077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3238 PWs) bands (ev): -22.5749 -22.5749 -22.4964 -22.4964 -7.4472 -7.4472 -7.3264 -7.3264 -6.7137 -6.7137 -6.5696 -6.5696 -6.4385 -6.4385 -6.2031 -6.2031 -5.5983 -5.5983 2.9242 2.9242 3.3362 3.3362 3.3853 3.3853 7.1774 7.1774 8.1631 8.1631 8.8035 8.8035 9.8064 9.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3230 PWs) bands (ev): -22.5690 -22.5690 -22.5012 -22.5012 -7.4916 -7.4916 -7.4428 -7.4428 -6.7211 -6.7211 -6.6170 -6.6170 -6.3232 -6.3232 -6.1255 -6.1255 -5.5599 -5.5599 2.7828 2.7828 3.4727 3.4727 3.4867 3.4867 7.1853 7.1853 8.3129 8.3129 9.0324 9.0324 9.1482 9.1482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3231 PWs) bands (ev): -22.5542 -22.5542 -22.5151 -22.5151 -7.5998 -7.5998 -7.4144 -7.4144 -6.7680 -6.7680 -6.6102 -6.6102 -6.2413 -6.2413 -6.1564 -6.1564 -5.4949 -5.4949 2.8696 2.8696 3.4814 3.4814 3.5349 3.5349 6.9991 6.9991 8.6708 8.6708 9.0658 9.0658 9.4212 9.4212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3210 PWs) bands (ev): -22.5347 -22.5347 -22.5347 -22.5347 -7.5926 -7.5926 -7.3616 -7.3616 -6.8027 -6.8027 -6.5843 -6.5843 -6.2592 -6.2592 -6.2242 -6.2242 -5.4783 -5.4783 3.1164 3.1164 3.3056 3.3056 3.4842 3.4842 7.0706 7.0706 8.6558 8.6558 9.3820 9.3821 9.5265 9.5266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3213 PWs) bands (ev): -22.5549 -22.5549 -22.5156 -22.5156 -7.4899 -7.4899 -7.3186 -7.3186 -6.7805 -6.7805 -6.5427 -6.5427 -6.4044 -6.4044 -6.2703 -6.2703 -5.5095 -5.5095 3.0914 3.0914 3.3160 3.3160 3.3906 3.3906 7.3620 7.3620 8.5659 8.5659 8.9560 8.9560 9.5049 9.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3214 PWs) bands (ev): -22.5354 -22.5354 -22.5352 -22.5352 -7.4459 -7.4459 -7.3071 -7.3071 -6.7824 -6.7824 -6.4613 -6.4613 -6.4377 -6.4377 -6.4142 -6.4142 -5.4836 -5.4836 3.0658 3.0658 3.3557 3.3557 3.4222 3.4222 7.7759 7.7759 8.5360 8.5360 8.9831 8.9832 9.0144 9.0144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3231 PWs) bands (ev): -22.5464 -22.5464 -22.5238 -22.5238 -7.5062 -7.5062 -7.3385 -7.3385 -6.7884 -6.7884 -6.5514 -6.5514 -6.3530 -6.3530 -6.2890 -6.2890 -5.4905 -5.4905 3.0666 3.0666 3.3376 3.3376 3.4434 3.4434 7.3928 7.3928 8.6367 8.6367 9.1609 9.1609 9.1934 9.1934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3231 PWs) bands (ev): -22.5542 -22.5542 -22.5151 -22.5151 -7.5998 -7.5998 -7.4144 -7.4144 -6.7680 -6.7680 -6.6102 -6.6102 -6.2413 -6.2413 -6.1564 -6.1564 -5.4949 -5.4949 2.8696 2.8696 3.4814 3.4814 3.5349 3.5349 6.9991 6.9991 8.6708 8.6708 9.0658 9.0658 9.4213 9.4213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3250 PWs) bands (ev): -22.5569 -22.5569 -22.5119 -22.5119 -7.6418 -7.6418 -7.4487 -7.4487 -6.7522 -6.7522 -6.6298 -6.6298 -6.1990 -6.1990 -6.1062 -6.1062 -5.4908 -5.4908 2.7559 2.7559 3.5810 3.5810 3.5842 3.5842 6.8344 6.8344 8.4228 8.4228 9.4316 9.4316 9.5384 9.5384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3238 PWs) bands (ev): -22.5749 -22.5749 -22.4964 -22.4964 -7.4472 -7.4472 -7.3264 -7.3264 -6.7137 -6.7137 -6.5696 -6.5696 -6.4385 -6.4385 -6.2031 -6.2031 -5.5983 -5.5983 2.9242 2.9242 3.3362 3.3362 3.3853 3.3853 7.1774 7.1774 8.1631 8.1631 8.8035 8.8035 9.8065 9.8067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3230 PWs) bands (ev): -22.5813 -22.5813 -22.4906 -22.4906 -7.4430 -7.4430 -7.2503 -7.2503 -6.6931 -6.6931 -6.5299 -6.5299 -6.5116 -6.5116 -6.2243 -6.2243 -5.6441 -5.6441 3.0063 3.0063 3.2538 3.2538 3.3188 3.3188 6.8939 6.8939 8.4095 8.4095 8.5609 8.5609 9.6206 9.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3224 PWs) bands (ev): -22.5576 -22.5576 -22.5124 -22.5124 -7.5314 -7.5314 -7.3710 -7.3710 -6.7663 -6.7663 -6.5892 -6.5892 -6.3291 -6.3291 -6.1982 -6.1982 -5.5147 -5.5147 2.9761 2.9761 3.3688 3.3688 3.4653 3.4653 7.2152 7.2152 8.5222 8.5222 9.1571 9.1572 9.2386 9.2386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3232 PWs) bands (ev): -22.5347 -22.5347 -22.5347 -22.5347 -7.5902 -7.5902 -7.3666 -7.3666 -6.7951 -6.7951 -6.5896 -6.5896 -6.2537 -6.2537 -6.2297 -6.2297 -5.4780 -5.4780 3.1560 3.1560 3.2319 3.2319 3.5179 3.5179 7.1022 7.1022 8.7911 8.7911 8.9711 8.9711 9.5100 9.5100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3231 PWs) bands (ev): -22.5464 -22.5464 -22.5238 -22.5238 -7.5062 -7.5062 -7.3385 -7.3385 -6.7884 -6.7884 -6.5514 -6.5514 -6.3530 -6.3530 -6.2890 -6.2890 -5.4905 -5.4905 3.0666 3.0666 3.3376 3.3376 3.4434 3.4434 7.3928 7.3928 8.6367 8.6367 9.1609 9.1609 9.1934 9.1934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3213 PWs) bands (ev): -22.5549 -22.5549 -22.5156 -22.5156 -7.4899 -7.4899 -7.3186 -7.3186 -6.7805 -6.7805 -6.5427 -6.5427 -6.4044 -6.4044 -6.2703 -6.2703 -5.5095 -5.5095 3.0914 3.0914 3.3160 3.3160 3.3906 3.3906 7.3620 7.3620 8.5659 8.5659 8.9560 8.9560 9.5049 9.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3224 PWs) bands (ev): -22.5576 -22.5576 -22.5124 -22.5124 -7.5314 -7.5314 -7.3710 -7.3710 -6.7663 -6.7663 -6.5892 -6.5892 -6.3291 -6.3291 -6.1982 -6.1982 -5.5147 -5.5147 2.9761 2.9761 3.3688 3.3688 3.4653 3.4653 7.2152 7.2152 8.5222 8.5222 9.1571 9.1572 9.2386 9.2386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3231 PWs) bands (ev): -22.5542 -22.5542 -22.5151 -22.5151 -7.5998 -7.5998 -7.4144 -7.4144 -6.7680 -6.7680 -6.6102 -6.6102 -6.2413 -6.2413 -6.1564 -6.1564 -5.4949 -5.4949 2.8696 2.8696 3.4814 3.4814 3.5349 3.5349 6.9991 6.9991 8.6708 8.6708 9.0658 9.0658 9.4212 9.4212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3210 PWs) bands (ev): -22.5457 -22.5457 -22.5232 -22.5232 -7.6344 -7.6344 -7.4027 -7.4027 -6.7822 -6.7822 -6.6105 -6.6105 -6.2090 -6.2090 -6.1704 -6.1704 -5.4776 -5.4776 2.9710 2.9710 3.3839 3.3839 3.5764 3.5764 6.9405 6.9405 8.5880 8.5880 9.0783 9.0783 9.9461 9.9461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3232 PWs) bands (ev): -22.5347 -22.5347 -22.5347 -22.5347 -7.5902 -7.5902 -7.3666 -7.3666 -6.7951 -6.7951 -6.5896 -6.5896 -6.2537 -6.2537 -6.2297 -6.2297 -5.4780 -5.4780 3.1560 3.1560 3.2319 3.2319 3.5179 3.5179 7.1022 7.1022 8.7911 8.7911 8.9711 8.9711 9.5100 9.5100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3210 PWs) bands (ev): -22.5347 -22.5347 -22.5347 -22.5347 -7.5926 -7.5926 -7.3616 -7.3616 -6.8027 -6.8027 -6.5843 -6.5843 -6.2592 -6.2592 -6.2242 -6.2242 -5.4783 -5.4783 3.1164 3.1164 3.3056 3.3056 3.4842 3.4842 7.0706 7.0706 8.6558 8.6558 9.3820 9.3821 9.5265 9.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3232 PWs) bands (ev): -22.5347 -22.5347 -22.5347 -22.5347 -7.5902 -7.5902 -7.3666 -7.3666 -6.7951 -6.7951 -6.5896 -6.5896 -6.2537 -6.2537 -6.2297 -6.2297 -5.4780 -5.4780 3.1560 3.1560 3.2319 3.2319 3.5179 3.5179 7.1022 7.1022 8.7911 8.7911 8.9711 8.9711 9.5100 9.5100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1839 ev ! total energy = -139.52986840 Ry Harris-Foulkes estimate = -139.52986841 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.73585806 Ry hartree contribution = 24.13607723 Ry xc contribution = -43.94043208 Ry ewald contribution = -86.98965549 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2S.save init_run : 0.88s CPU 5.36s WALL ( 1 calls) electrons : 18.64s CPU 18.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.02s CPU 15.29s WALL ( 8 calls) sum_band : 3.06s CPU 3.09s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.52s CPU 0.54s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 544 calls) cegterg : 14.35s CPU 14.50s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.77s WALL ( 256 calls) addusdens : 0.31s CPU 0.30s WALL ( 8 calls) Called by *egterg: h_psi : 10.27s CPU 10.47s WALL ( 1221 calls) s_psi : 0.38s CPU 0.37s WALL ( 1221 calls) g_psi : 0.01s CPU 0.02s WALL ( 933 calls) cdiaghg : 3.49s CPU 3.47s WALL ( 1189 calls) cegterg:over : 0.24s CPU 0.25s WALL ( 933 calls) cegterg:upda : 0.20s CPU 0.22s WALL ( 933 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 256 calls) cdiaghg:chol : 0.24s CPU 0.20s WALL ( 1189 calls) cdiaghg:inve : 0.03s CPU 0.06s WALL ( 1189 calls) cdiaghg:para : 0.29s CPU 0.23s WALL ( 2378 calls) Called by h_psi: h_psi:vloc : 9.43s CPU 9.58s WALL ( 1221 calls) h_psi:vnl : 0.82s CPU 0.88s WALL ( 1221 calls) add_vuspsi : 0.47s CPU 0.47s WALL ( 1221 calls) General routines calbec : 0.45s CPU 0.52s WALL ( 1477 calls) fft : 0.07s CPU 0.08s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 10.44s CPU 10.69s WALL ( 106876 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 3.22s CPU 3.49s WALL ( 107207 calls) PWSCF : 22.05s CPU 28.11s WALL This run was terminated on: 21: 9:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=