Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:42 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 40 11 5061 1426 207 Max 94 41 12 5067 1457 212 Sum 6727 2905 805 364611 103811 15089 bravais-lattice index = 14 lattice parameter (alat) = 13.3891 a.u. unit-cell volume = 1697.2260 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 13.389105 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 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 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) Pd 18.00 106.42000 Pd( 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= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 364611 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 103811 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 362, 94) NL pseudopotentials 0.51 Mb ( 181, 186) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5066) G-vector shells 0.01 Mb ( 1365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.08 Mb ( 362, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.53 Mb ( 186, 2, 94) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 77.95377, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 65.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 5.9 total cpu time spent up to now is 19.5 secs total energy = -557.40292784 Ry Harris-Foulkes estimate = -557.46719203 Ry estimated scf accuracy < 0.12092946 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.5 total cpu time spent up to now is 25.4 secs total energy = -557.34011086 Ry Harris-Foulkes estimate = -557.50138307 Ry estimated scf accuracy < 0.47579274 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.7 total cpu time spent up to now is 31.3 secs total energy = -557.42649376 Ry Harris-Foulkes estimate = -557.44871588 Ry estimated scf accuracy < 0.08097467 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs total energy = -557.43653971 Ry Harris-Foulkes estimate = -557.43763241 Ry estimated scf accuracy < 0.00254486 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-06, avg # of iterations = 6.9 total cpu time spent up to now is 43.9 secs total energy = -557.43708956 Ry Harris-Foulkes estimate = -557.43710188 Ry estimated scf accuracy < 0.00006919 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49.4 secs total energy = -557.43710364 Ry Harris-Foulkes estimate = -557.43710235 Ry estimated scf accuracy < 0.00000230 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 2.4 total cpu time spent up to now is 55.2 secs total energy = -557.43710415 Ry Harris-Foulkes estimate = -557.43710409 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.2 total cpu time spent up to now is 61.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12939 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1583 -20.1583 -20.1511 -20.1511 -9.7452 -9.7452 -8.9973 -8.9973 -8.9852 -8.9852 -8.9852 -8.9852 -8.7881 -8.7881 -8.7881 -8.7881 -4.9761 -4.9761 -4.9081 -4.9081 -4.1456 -4.1456 -4.1456 -4.1456 -4.0525 -4.0525 -4.0525 -4.0525 -0.3043 -0.3043 0.5208 0.5208 0.5208 0.5208 0.8866 0.8866 0.8866 0.8866 1.0682 1.0682 1.4427 1.4427 1.4427 1.4427 1.5735 1.5735 3.1661 3.1661 3.1661 3.1661 3.3842 3.3842 3.5645 3.5645 3.5645 3.5645 3.7981 3.7981 3.9490 3.9490 4.4914 4.4914 4.5402 4.5402 4.5402 4.5402 4.7817 4.7817 4.7817 4.7817 6.2830 6.2830 6.2830 6.2830 9.5776 9.5776 9.9057 9.9057 10.4599 10.4599 10.4599 10.4599 10.6193 10.6193 11.3463 11.3468 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 0.6336 0.6336 0.6336 0.6336 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 0.3062 ( 12999 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1571 -20.1571 -20.1520 -20.1520 -9.6643 -9.6643 -9.1201 -9.1201 -8.9721 -8.9721 -8.9661 -8.9661 -8.8187 -8.8187 -8.8159 -8.8159 -4.9389 -4.9389 -4.8929 -4.8929 -4.1135 -4.1135 -4.0811 -4.0811 -4.0466 -4.0466 -4.0214 -4.0214 -0.0174 -0.0174 0.3714 0.3714 0.3790 0.3790 0.8735 0.8735 0.9250 0.9250 1.1110 1.1110 1.2944 1.2944 1.8214 1.8214 1.9332 1.9332 2.9518 2.9518 2.9874 2.9874 3.1219 3.1219 3.5966 3.5966 3.6455 3.6455 3.7161 3.7161 3.8598 3.8598 4.1569 4.1569 4.2601 4.2601 4.3418 4.3418 4.5229 4.5229 4.5690 4.5690 6.0171 6.0171 6.0799 6.0799 10.1624 10.1624 10.7151 10.7151 10.9678 10.9678 10.9747 10.9747 11.1038 11.1038 11.6704 11.6705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000-0.6124 ( 12986 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1544 -20.1544 -20.1544 -20.1544 -9.5063 -9.5063 -9.3261 -9.3261 -8.9364 -8.9364 -8.9355 -8.9355 -8.8641 -8.8641 -8.8551 -8.8551 -4.8922 -4.8922 -4.8886 -4.8886 -4.0644 -4.0644 -4.0576 -4.0576 -4.0034 -4.0034 -4.0015 -4.0015 0.2663 0.2663 0.2788 0.2788 0.3389 0.3389 0.9653 0.9653 0.9831 0.9831 1.0230 1.0230 1.2156 1.2156 2.1696 2.1696 2.3890 2.3890 2.5346 2.5346 2.9180 2.9180 2.9731 2.9731 3.3557 3.3557 3.5678 3.5678 3.6522 3.6522 3.8133 3.8133 3.8273 3.8273 4.0717 4.0717 4.1640 4.1640 4.1999 4.1999 4.4384 4.4384 5.8286 5.8286 5.9432 5.9432 11.1710 11.1710 11.2977 11.2977 11.6989 11.6989 11.8147 11.8147 11.8726 11.8727 11.8872 11.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2887-0.1021 ( 12999 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1571 -20.1571 -20.1520 -20.1520 -9.6643 -9.6643 -9.1201 -9.1201 -8.9721 -8.9721 -8.9661 -8.9661 -8.8187 -8.8187 -8.8159 -8.8159 -4.9389 -4.9389 -4.8929 -4.8929 -4.1135 -4.1135 -4.0811 -4.0811 -4.0466 -4.0466 -4.0214 -4.0214 -0.0174 -0.0174 0.3714 0.3714 0.3790 0.3790 0.8735 0.8735 0.9250 0.9250 1.1110 1.1110 1.2944 1.2944 1.8214 1.8214 1.9332 1.9332 2.9518 2.9518 2.9874 2.9874 3.1219 3.1219 3.5966 3.5966 3.6455 3.6455 3.7161 3.7161 3.8598 3.8598 4.1569 4.1569 4.2601 4.2601 4.3418 4.3418 4.5229 4.5229 4.5690 4.5690 6.0171 6.0171 6.0799 6.0799 10.1624 10.1624 10.7151 10.7151 10.9677 10.9678 10.9747 10.9747 11.1038 11.1038 11.6704 11.6705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2887 0.2041 ( 12967 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1569 -20.1569 -20.1521 -20.1521 -9.6440 -9.6440 -9.0583 -9.0583 -9.0118 -9.0118 -9.0051 -9.0051 -8.8791 -8.8791 -8.7819 -8.7819 -4.9268 -4.9268 -4.8867 -4.8867 -4.0883 -4.0883 -4.0778 -4.0778 -4.0375 -4.0375 -4.0150 -4.0150 -0.0433 -0.0433 0.3291 0.3291 0.5178 0.5178 0.8107 0.8107 0.9640 0.9640 1.1366 1.1366 1.5406 1.5406 1.6772 1.6772 1.9415 1.9415 2.9299 2.9299 3.0176 3.0176 3.1713 3.1713 3.4430 3.4430 3.4604 3.4604 3.6767 3.6767 3.9225 3.9225 4.0319 4.0319 4.1773 4.1773 4.2535 4.2535 4.4443 4.4443 4.6989 4.6989 5.5476 5.5476 6.2692 6.2692 10.3940 10.3940 10.9106 10.9106 11.1537 11.1537 11.3252 11.3252 11.3818 11.3818 12.1436 12.1443 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 0.9987 0.9987 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 0.2887-0.7144 ( 12991 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1552 -20.1552 -20.1535 -20.1535 -9.5046 -9.5046 -9.2535 -9.2535 -8.9934 -8.9934 -8.9802 -8.9802 -8.9082 -8.9082 -8.8064 -8.8064 -4.8865 -4.8865 -4.8754 -4.8754 -4.0458 -4.0458 -4.0311 -4.0311 -4.0136 -4.0136 -3.9947 -3.9947 -0.0035 -0.0035 0.3781 0.3781 0.5766 0.5766 0.8539 0.8539 1.0218 1.0218 1.2089 1.2089 1.4439 1.4439 2.0264 2.0264 2.2334 2.2334 2.6769 2.6769 2.9039 2.9039 2.9895 2.9895 3.1760 3.1760 3.3993 3.3993 3.5891 3.5891 3.7015 3.7015 3.8031 3.8031 4.0205 4.0205 4.0927 4.0927 4.3056 4.3056 4.4672 4.4672 5.3807 5.3807 6.0578 6.0578 11.4046 11.4046 11.8378 11.8379 11.8808 11.8808 12.0917 12.0917 12.1562 12.1562 12.4215 12.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2887-0.4082 ( 12996 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1556 -20.1556 -20.1532 -20.1532 -9.5470 -9.5470 -9.2339 -9.2339 -9.0156 -9.0156 -8.9381 -8.9381 -8.8574 -8.8574 -8.8319 -8.8319 -4.9002 -4.9002 -4.8793 -4.8793 -4.0666 -4.0666 -4.0319 -4.0319 -4.0268 -4.0268 -4.0046 -4.0046 0.1715 0.1715 0.2749 0.2749 0.3795 0.3795 0.8832 0.8832 0.9753 0.9753 1.1730 1.1730 1.5305 1.5305 1.7553 1.7553 2.3467 2.3467 2.7265 2.7265 2.9117 2.9117 2.9852 2.9852 3.2704 3.2704 3.5255 3.5255 3.5988 3.5988 3.8015 3.8015 3.9728 3.9728 4.0561 4.0561 4.1269 4.1269 4.3284 4.3284 4.4041 4.4041 5.7611 5.7611 5.8757 5.8757 10.9602 10.9602 11.6512 11.6512 11.6920 11.6920 11.7344 11.7344 11.7555 11.7555 12.1750 12.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 12986 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1544 -20.1544 -20.1544 -20.1544 -9.5063 -9.5063 -9.3261 -9.3261 -8.9364 -8.9364 -8.9355 -8.9355 -8.8641 -8.8641 -8.8551 -8.8551 -4.8922 -4.8922 -4.8886 -4.8886 -4.0644 -4.0644 -4.0576 -4.0576 -4.0034 -4.0034 -4.0015 -4.0015 0.2663 0.2663 0.2788 0.2788 0.3389 0.3389 0.9653 0.9653 0.9831 0.9831 1.0230 1.0230 1.2156 1.2156 2.1696 2.1696 2.3890 2.3890 2.5346 2.5346 2.9180 2.9180 2.9731 2.9731 3.3557 3.3557 3.5678 3.5678 3.6522 3.6522 3.8133 3.8133 3.8273 3.8273 4.0717 4.0717 4.1640 4.1640 4.1999 4.1999 4.4384 4.4384 5.8286 5.8286 5.9432 5.9432 11.1710 11.1710 11.2977 11.2977 11.6989 11.6989 11.8147 11.8147 11.8726 11.8726 11.8872 11.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 12991 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1552 -20.1552 -20.1535 -20.1535 -9.5046 -9.5046 -9.2535 -9.2535 -8.9934 -8.9934 -8.9802 -8.9802 -8.9082 -8.9082 -8.8064 -8.8064 -4.8865 -4.8865 -4.8754 -4.8754 -4.0458 -4.0458 -4.0311 -4.0311 -4.0136 -4.0136 -3.9947 -3.9947 -0.0035 -0.0035 0.3781 0.3781 0.5766 0.5766 0.8539 0.8539 1.0218 1.0218 1.2089 1.2089 1.4439 1.4439 2.0264 2.0264 2.2334 2.2334 2.6769 2.6769 2.9039 2.9039 2.9895 2.9895 3.1760 3.1760 3.3993 3.3993 3.5891 3.5891 3.7015 3.7015 3.8031 3.8031 4.0205 4.0205 4.0927 4.0927 4.3056 4.3056 4.4672 4.4672 5.3807 5.3807 6.0578 6.0578 11.4046 11.4046 11.8379 11.8379 11.8808 11.8808 12.0917 12.0917 12.1562 12.1562 12.4215 12.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 12976 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1555 -20.1555 -20.1531 -20.1531 -9.5024 -9.5024 -9.1189 -9.1189 -9.0324 -9.0324 -9.0247 -9.0247 -9.0157 -9.0157 -8.7756 -8.7756 -4.8773 -4.8773 -4.8666 -4.8666 -4.0311 -4.0311 -4.0224 -4.0224 -4.0073 -4.0073 -3.9786 -3.9786 -0.1744 -0.1744 0.5140 0.5140 0.7055 0.7055 0.9067 0.9067 1.0756 1.0756 1.2565 1.2565 1.6142 1.6142 1.8450 1.8450 2.2679 2.2679 2.5917 2.5917 2.9931 2.9931 3.0977 3.0977 3.1631 3.1631 3.2584 3.2584 3.3158 3.3158 3.3324 3.3324 3.8579 3.8579 4.0183 4.0183 4.1836 4.1836 4.2578 4.2578 4.6505 4.6505 4.8043 4.8043 6.2572 6.2572 11.8242 11.8242 11.8301 11.8301 12.1706 12.1706 12.4360 12.4360 12.4948 12.4948 12.5931 12.5931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2470 0.2470 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 = 0.2500-0.7217 0.1021 ( 12991 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1552 -20.1552 -20.1535 -20.1535 -9.5046 -9.5046 -9.2535 -9.2535 -8.9934 -8.9934 -8.9802 -8.9802 -8.9082 -8.9082 -8.8064 -8.8064 -4.8865 -4.8865 -4.8754 -4.8754 -4.0458 -4.0458 -4.0311 -4.0311 -4.0136 -4.0136 -3.9947 -3.9947 -0.0035 -0.0035 0.3781 0.3781 0.5766 0.5766 0.8539 0.8539 1.0218 1.0218 1.2089 1.2089 1.4439 1.4439 2.0264 2.0264 2.2334 2.2334 2.6769 2.6769 2.9039 2.9039 2.9895 2.9895 3.1760 3.1760 3.3993 3.3993 3.5891 3.5891 3.7015 3.7015 3.8031 3.8031 4.0205 4.0205 4.0927 4.0927 4.3056 4.3056 4.4672 4.4672 5.3807 5.3807 6.0578 6.0578 11.4046 11.4046 11.8378 11.8378 11.8808 11.8808 12.0917 12.0917 12.1562 12.1562 12.4215 12.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 12996 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1556 -20.1556 -20.1532 -20.1532 -9.5470 -9.5470 -9.2339 -9.2339 -9.0156 -9.0156 -8.9381 -8.9381 -8.8574 -8.8574 -8.8319 -8.8319 -4.9002 -4.9002 -4.8793 -4.8793 -4.0666 -4.0666 -4.0319 -4.0319 -4.0268 -4.0268 -4.0046 -4.0046 0.1715 0.1715 0.2749 0.2749 0.3795 0.3795 0.8832 0.8832 0.9753 0.9753 1.1730 1.1730 1.5305 1.5305 1.7553 1.7553 2.3467 2.3467 2.7265 2.7265 2.9117 2.9117 2.9852 2.9852 3.2704 3.2704 3.5255 3.5255 3.5988 3.5988 3.8015 3.8015 3.9728 3.9728 4.0561 4.0561 4.1269 4.1269 4.3284 4.3284 4.4041 4.4041 5.7611 5.7611 5.8757 5.8757 10.9602 10.9602 11.6512 11.6512 11.6920 11.6920 11.7344 11.7344 11.7555 11.7555 12.1750 12.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 13060 PWs) bands (ev): -80.3014 -80.3014 -49.0916 -49.0916 -44.6097 -44.6097 -44.6097 -44.6097 -20.1543 -20.1543 -20.1543 -20.1543 -9.4391 -9.4391 -9.2901 -9.2901 -9.0265 -9.0265 -9.0188 -9.0188 -8.8697 -8.8697 -8.8243 -8.8243 -4.8720 -4.8720 -4.8720 -4.8720 -4.0202 -4.0202 -4.0194 -4.0194 -4.0016 -4.0016 -4.0012 -4.0012 -0.0246 -0.0246 0.2953 0.2953 0.8248 0.8248 0.8801 0.8801 0.9388 0.9388 1.2081 1.2081 1.8188 1.8188 1.9489 1.9489 2.0466 2.0466 2.7088 2.7088 2.8695 2.8695 3.0223 3.0223 3.1647 3.1647 3.2515 3.2515 3.3194 3.3194 3.6307 3.6307 3.8579 3.8579 4.0029 4.0029 4.0723 4.0723 4.3095 4.3095 4.3333 4.3333 5.3237 5.3237 5.9496 5.9496 12.0356 12.0356 12.3796 12.3797 12.4414 12.4415 12.4561 12.4561 12.6417 12.6417 12.6506 12.6512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 4.7892 ev ! total energy = -557.43710417 Ry Harris-Foulkes estimate = -557.43710417 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -263.05102203 Ry hartree contribution = 160.36263957 Ry xc contribution = -121.84054444 Ry ewald contribution = -332.90808187 Ry smearing contrib. (-TS) = -0.00009539 Ry convergence has been achieved in 8 iterations Writing output data file Rb2PdBr6.save init_run : 2.30s CPU 2.46s WALL ( 1 calls) electrons : 52.63s CPU 54.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.69s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 43.60s CPU 44.07s WALL ( 9 calls) sum_band : 7.59s CPU 8.37s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 9 calls) v_h : 0.01s CPU 0.02s WALL ( 9 calls) v_xc : 0.16s CPU 0.16s WALL ( 9 calls) newd : 1.21s CPU 1.99s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 247 calls) cegterg : 42.67s CPU 43.05s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.49s WALL ( 117 calls) addusdens : 0.93s CPU 1.65s WALL ( 9 calls) Called by *egterg: h_psi : 28.62s CPU 29.00s WALL ( 549 calls) s_psi : 1.13s CPU 1.10s WALL ( 549 calls) g_psi : 0.04s CPU 0.04s WALL ( 419 calls) cdiaghg : 9.98s CPU 10.13s WALL ( 523 calls) cegterg:over : 1.70s CPU 1.64s WALL ( 419 calls) cegterg:upda : 1.12s CPU 1.11s WALL ( 419 calls) cegterg:last : 0.42s CPU 0.43s WALL ( 117 calls) cdiaghg:chol : 0.36s CPU 0.43s WALL ( 523 calls) cdiaghg:inve : 0.26s CPU 0.30s WALL ( 523 calls) cdiaghg:para : 0.68s CPU 0.66s WALL ( 1046 calls) Called by h_psi: h_psi:vloc : 26.00s CPU 26.32s WALL ( 549 calls) h_psi:vnl : 2.56s CPU 2.59s WALL ( 549 calls) add_vuspsi : 1.26s CPU 1.24s WALL ( 549 calls) General routines calbec : 1.79s CPU 1.85s WALL ( 666 calls) fft : 0.44s CPU 0.47s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 28.88s CPU 29.29s WALL ( 138976 calls) interpolate : 0.14s CPU 0.14s WALL ( 72 calls) Parallel routines fft_scatter : 17.58s CPU 18.18s WALL ( 139321 calls) PWSCF : 1m 0.52s CPU 1m 5.58s WALL This run was terminated on: 4:22:48 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=