Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:32:27 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 57 57 16 1714 1714 259 Max 58 58 17 1719 1719 263 Sum 2065 2065 583 61719 61719 9377 bravais-lattice index = 14 lattice parameter (alat) = 9.6597 a.u. unit-cell volume = 637.3400 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.659665 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Ru 16.00 101.07000 Ru( 1.00) H 1.00 1.00790 H( 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: 61719 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 450, 50) NL pseudopotentials 0.39 Mb ( 225, 114) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1715) G-vector shells 0.00 Mb ( 442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 450, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 114, 2, 50) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 41.98946, renormalised to 42.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 11.9 secs total energy = -345.42448762 Ry Harris-Foulkes estimate = -346.02401669 Ry estimated scf accuracy < 0.86153024 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.6 secs total energy = -345.21268504 Ry Harris-Foulkes estimate = -346.49866479 Ry estimated scf accuracy < 3.51860518 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 4.2 total cpu time spent up to now is 24.7 secs total energy = -345.82488290 Ry Harris-Foulkes estimate = -345.86342237 Ry estimated scf accuracy < 0.11948842 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 4.3 total cpu time spent up to now is 30.4 secs total energy = -345.84837763 Ry Harris-Foulkes estimate = -345.84872067 Ry estimated scf accuracy < 0.00159463 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.80E-06, avg # of iterations = 11.2 total cpu time spent up to now is 41.1 secs total energy = -345.84972743 Ry Harris-Foulkes estimate = -345.84988382 Ry estimated scf accuracy < 0.00039593 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.43E-07, avg # of iterations = 6.8 total cpu time spent up to now is 47.5 secs total energy = -345.84980765 Ry Harris-Foulkes estimate = -345.84981805 Ry estimated scf accuracy < 0.00003464 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-08, avg # of iterations = 4.8 total cpu time spent up to now is 53.5 secs total energy = -345.84981574 Ry Harris-Foulkes estimate = -345.84981716 Ry estimated scf accuracy < 0.00000265 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 4.0 total cpu time spent up to now is 60.1 secs total energy = -345.84981680 Ry Harris-Foulkes estimate = -345.84981688 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 3.4 total cpu time spent up to now is 65.8 secs total energy = -345.84981683 Ry Harris-Foulkes estimate = -345.84981684 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-11, avg # of iterations = 5.6 total cpu time spent up to now is 72.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -63.1458 -63.1458 -35.7249 -35.7249 -32.6587 -32.6587 -32.6177 -32.6177 -32.5456 -32.5456 -32.5456 -32.5456 -13.9856 -13.9856 -13.8530 -13.8530 -13.6127 -13.6127 -13.6127 -13.6127 -13.4726 -13.4726 -13.4726 -13.4726 0.2871 0.2871 3.4035 3.4035 3.4035 3.4035 4.5693 4.5693 4.6758 4.6758 4.6758 4.6758 6.3104 6.3104 6.3104 6.3104 6.4524 6.4524 10.5312 10.5312 10.5312 10.5312 12.2912 12.2912 13.1537 13.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 7694 PWs) bands (ev): -63.1458 -63.1458 -35.7250 -35.7250 -32.6622 -32.6622 -32.6209 -32.6209 -32.5456 -32.5456 -32.5385 -32.5385 -13.9778 -13.9778 -13.8641 -13.8641 -13.6053 -13.6053 -13.6041 -13.6041 -13.4862 -13.4862 -13.4828 -13.4828 0.5367 0.5367 3.3246 3.3246 3.3252 3.3252 4.2760 4.2760 4.8504 4.8504 4.9220 4.9220 6.2776 6.2776 6.3180 6.3180 6.4462 6.4462 10.4232 10.4233 10.4236 10.4236 12.4126 12.4126 12.6430 12.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 7717 PWs) bands (ev): -63.1458 -63.1458 -35.7252 -35.7252 -32.6652 -32.6652 -32.6309 -32.6309 -32.5456 -32.5456 -32.5249 -32.5249 -13.9565 -13.9565 -13.8922 -13.8922 -13.5850 -13.5850 -13.5800 -13.5800 -13.5188 -13.5188 -13.5100 -13.5100 1.2254 1.2254 3.2217 3.2217 3.2220 3.2220 3.4006 3.4006 5.3113 5.3113 5.3994 5.3994 6.2281 6.2281 6.3347 6.3347 6.4506 6.4506 10.2057 10.2057 10.2108 10.2108 11.2216 11.2216 11.7898 11.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 7672 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6643 -32.6643 -32.6378 -32.6378 -32.5456 -32.5456 -32.5183 -32.5183 -13.9283 -13.9283 -13.9238 -13.9238 -13.5573 -13.5573 -13.5527 -13.5527 -13.5481 -13.5481 -13.5434 -13.5434 1.9910 1.9910 2.5510 2.5510 3.1853 3.1853 3.1864 3.1864 5.5510 5.5510 5.6488 5.6488 6.2201 6.2201 6.3438 6.3438 6.4576 6.4576 10.0869 10.0869 10.0988 10.0988 10.6830 10.6831 11.4019 11.4121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 7694 PWs) bands (ev): -63.1458 -63.1458 -35.7250 -35.7250 -32.6622 -32.6622 -32.6209 -32.6209 -32.5456 -32.5456 -32.5385 -32.5385 -13.9778 -13.9778 -13.8641 -13.8641 -13.6053 -13.6053 -13.6041 -13.6041 -13.4862 -13.4862 -13.4828 -13.4828 0.5367 0.5367 3.3246 3.3246 3.3252 3.3252 4.2760 4.2760 4.8504 4.8504 4.9220 4.9220 6.2776 6.2776 6.3180 6.3180 6.4462 6.4462 10.4232 10.4233 10.4236 10.4236 12.4126 12.4127 12.6430 12.6490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 7675 PWs) bands (ev): -63.1458 -63.1458 -35.7250 -35.7250 -32.6639 -32.6639 -32.6210 -32.6210 -32.5456 -32.5456 -32.5364 -32.5364 -13.9771 -13.9771 -13.8689 -13.8689 -13.6190 -13.6190 -13.5851 -13.5851 -13.5045 -13.5045 -13.4691 -13.4691 0.6176 0.6176 3.0966 3.0966 3.5003 3.5003 4.6178 4.6178 4.7170 4.7170 4.7472 4.7472 6.2245 6.2245 6.3385 6.3385 6.4587 6.4587 10.1259 10.1259 10.4774 10.4774 12.3283 12.3285 12.4472 12.4572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 7709 PWs) bands (ev): -63.1458 -63.1458 -35.7252 -35.7252 -32.6673 -32.6673 -32.6286 -32.6286 -32.5440 -32.5440 -32.5267 -32.5267 -13.9647 -13.9647 -13.8927 -13.8927 -13.6157 -13.6157 -13.5549 -13.5549 -13.5358 -13.5358 -13.4774 -13.4774 1.1507 1.1507 2.8882 2.8882 3.4639 3.4639 4.0447 4.0447 4.9994 4.9994 5.1135 5.1135 6.1750 6.1750 6.3580 6.3580 6.4757 6.4757 9.6664 9.6664 10.3906 10.3906 11.5563 11.5563 11.7193 11.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 7693 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6647 -32.6647 -32.6405 -32.6405 -32.5412 -32.5412 -32.5197 -32.5197 -13.9419 -13.9419 -13.9228 -13.9228 -13.5956 -13.5956 -13.5688 -13.5688 -13.5224 -13.5224 -13.5038 -13.5038 1.9642 1.9642 2.5706 2.5706 3.3082 3.3082 3.4624 3.4624 5.1510 5.1510 5.4720 5.4720 6.2630 6.2630 6.3591 6.3591 6.4847 6.4847 9.5061 9.5061 10.2706 10.2706 11.0701 11.0701 11.0880 11.0880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 7698 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6642 -32.6642 -32.6393 -32.6393 -32.5406 -32.5406 -32.5221 -32.5221 -13.9490 -13.9490 -13.9116 -13.9116 -13.5948 -13.5948 -13.5613 -13.5613 -13.5395 -13.5395 -13.4959 -13.4959 1.6895 1.6895 2.7773 2.7773 3.1850 3.1850 3.7111 3.7111 4.8988 4.8988 5.6037 5.6037 6.2919 6.2919 6.3383 6.3383 6.4663 6.4663 9.7660 9.7660 10.0621 10.0621 11.1187 11.1187 11.3672 11.3672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 7722 PWs) bands (ev): -63.1458 -63.1458 -35.7252 -35.7252 -32.6650 -32.6650 -32.6272 -32.6272 -32.5433 -32.5433 -32.5313 -32.5313 -13.9677 -13.9677 -13.8816 -13.8816 -13.6080 -13.6080 -13.5759 -13.5759 -13.5198 -13.5198 -13.4816 -13.4816 0.9303 0.9303 3.1791 3.1791 3.2037 3.2037 4.2479 4.2479 4.6544 4.6544 5.3053 5.3053 6.2489 6.2489 6.3296 6.3296 6.4541 6.4541 10.1846 10.1846 10.2198 10.2198 11.5947 11.5947 12.0930 12.0931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 7717 PWs) bands (ev): -63.1458 -63.1458 -35.7252 -35.7252 -32.6652 -32.6652 -32.6309 -32.6309 -32.5456 -32.5456 -32.5249 -32.5249 -13.9565 -13.9565 -13.8922 -13.8922 -13.5850 -13.5850 -13.5800 -13.5800 -13.5188 -13.5188 -13.5100 -13.5100 1.2254 1.2254 3.2217 3.2217 3.2220 3.2220 3.4006 3.4006 5.3113 5.3113 5.3994 5.3994 6.2281 6.2281 6.3347 6.3347 6.4506 6.4506 10.2057 10.2057 10.2108 10.2108 11.2216 11.2216 11.7897 11.7933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 7709 PWs) bands (ev): -63.1458 -63.1458 -35.7252 -35.7252 -32.6673 -32.6673 -32.6286 -32.6286 -32.5440 -32.5440 -32.5267 -32.5267 -13.9647 -13.9647 -13.8927 -13.8927 -13.6157 -13.6157 -13.5549 -13.5549 -13.5358 -13.5358 -13.4774 -13.4774 1.1507 1.1507 2.8882 2.8882 3.4639 3.4639 4.0447 4.0447 4.9994 4.9994 5.1135 5.1135 6.1750 6.1750 6.3580 6.3580 6.4757 6.4757 9.6664 9.6664 10.3906 10.3906 11.5563 11.5563 11.7193 11.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 7740 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6727 -32.6727 -32.6276 -32.6276 -32.5458 -32.5458 -32.5202 -32.5202 -13.9664 -13.9664 -13.9116 -13.9116 -13.6313 -13.6313 -13.5555 -13.5555 -13.5225 -13.5225 -13.4620 -13.4620 1.4737 1.4737 2.6618 2.6618 3.7098 3.7098 4.2986 4.2986 4.8321 4.8321 4.8907 4.8907 5.9843 5.9843 6.3967 6.3967 6.5150 6.5150 9.0331 9.0331 10.3315 10.3315 11.2702 11.2702 11.6571 11.6871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 7706 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6717 -32.6717 -32.6360 -32.6360 -32.5418 -32.5418 -32.5163 -32.5163 -13.9575 -13.9575 -13.9321 -13.9321 -13.6266 -13.6266 -13.5742 -13.5742 -13.4979 -13.4979 -13.4705 -13.4705 1.9841 1.9841 2.6604 2.6604 3.6115 3.6115 3.8325 3.8325 4.6812 4.6812 5.1521 5.1521 6.0618 6.0618 6.4104 6.4104 6.5333 6.5333 8.8928 8.8928 10.3684 10.3684 10.8884 10.8884 11.0431 11.0431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 7676 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6636 -32.6636 -32.6465 -32.6465 -32.5362 -32.5362 -32.5194 -32.5194 -13.9436 -13.9436 -13.9374 -13.9374 -13.6020 -13.6020 -13.5896 -13.5896 -13.4989 -13.4989 -13.4888 -13.4888 2.2891 2.2891 2.4478 2.4478 3.3519 3.3519 4.0008 4.0008 4.2442 4.2442 5.5271 5.5271 6.2485 6.2485 6.3814 6.3814 6.5147 6.5147 9.2170 9.2170 10.3224 10.3224 10.7622 10.7622 10.8520 10.8520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 7698 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6642 -32.6642 -32.6393 -32.6393 -32.5406 -32.5406 -32.5221 -32.5221 -13.9490 -13.9490 -13.9116 -13.9116 -13.5948 -13.5948 -13.5613 -13.5613 -13.5395 -13.5395 -13.4959 -13.4959 1.6895 1.6895 2.7773 2.7773 3.1850 3.1850 3.7111 3.7111 4.8988 4.8988 5.6037 5.6037 6.2919 6.2919 6.3383 6.3383 6.4663 6.4663 9.7660 9.7660 10.0621 10.0621 11.1187 11.1187 11.3672 11.3672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 7672 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6643 -32.6643 -32.6378 -32.6378 -32.5456 -32.5456 -32.5183 -32.5183 -13.9283 -13.9283 -13.9238 -13.9238 -13.5573 -13.5573 -13.5527 -13.5527 -13.5481 -13.5481 -13.5434 -13.5434 1.9910 1.9910 2.5510 2.5510 3.1853 3.1853 3.1864 3.1864 5.5510 5.5510 5.6488 5.6488 6.2201 6.2201 6.3438 6.3438 6.4576 6.4576 10.0869 10.0869 10.0988 10.0988 10.6830 10.6831 11.4025 11.4129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 7693 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6647 -32.6647 -32.6405 -32.6405 -32.5412 -32.5412 -32.5197 -32.5197 -13.9419 -13.9419 -13.9228 -13.9228 -13.5956 -13.5956 -13.5688 -13.5688 -13.5224 -13.5224 -13.5038 -13.5038 1.9642 1.9642 2.5706 2.5706 3.3082 3.3082 3.4624 3.4624 5.1510 5.1510 5.4720 5.4720 6.2630 6.2630 6.3591 6.3591 6.4847 6.4847 9.5061 9.5061 10.2706 10.2706 11.0701 11.0701 11.0880 11.0880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 7706 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6717 -32.6717 -32.6360 -32.6360 -32.5418 -32.5418 -32.5163 -32.5163 -13.9575 -13.9575 -13.9321 -13.9321 -13.6266 -13.6266 -13.5742 -13.5742 -13.4979 -13.4979 -13.4705 -13.4705 1.9841 1.9841 2.6604 2.6604 3.6115 3.6115 3.8325 3.8325 4.6812 4.6812 5.1521 5.1521 6.0618 6.0618 6.4104 6.4104 6.5333 6.5333 8.8928 8.8928 10.3684 10.3684 10.8884 10.8884 11.0430 11.0431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 7768 PWs) bands (ev): -63.1458 -63.1458 -35.7255 -35.7255 -32.6764 -32.6764 -32.6309 -32.6309 -32.5459 -32.5459 -32.5127 -32.5127 -13.9636 -13.9636 -13.9384 -13.9384 -13.6375 -13.6375 -13.5746 -13.5746 -13.4881 -13.4881 -13.4585 -13.4585 1.9918 1.9918 2.8778 2.8778 3.5452 3.5452 3.8239 3.8239 4.9046 4.9046 4.9628 4.9628 5.8472 5.8472 6.4267 6.4267 6.5486 6.5486 8.5915 8.5915 10.2314 10.2314 10.9185 10.9185 11.3621 11.3948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 7709 PWs) bands (ev): -63.1458 -63.1458 -35.7252 -35.7252 -32.6673 -32.6673 -32.6286 -32.6286 -32.5440 -32.5440 -32.5267 -32.5267 -13.9647 -13.9647 -13.8927 -13.8927 -13.6157 -13.6157 -13.5549 -13.5549 -13.5358 -13.5358 -13.4774 -13.4774 1.1507 1.1507 2.8882 2.8882 3.4639 3.4639 4.0447 4.0447 4.9994 4.9994 5.1135 5.1135 6.1750 6.1750 6.3580 6.3580 6.4757 6.4757 9.6664 9.6664 10.3906 10.3906 11.5563 11.5563 11.7193 11.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7722 PWs) bands (ev): -63.1458 -63.1458 -35.7252 -35.7252 -32.6650 -32.6650 -32.6272 -32.6272 -32.5433 -32.5433 -32.5313 -32.5313 -13.9677 -13.9677 -13.8816 -13.8816 -13.6080 -13.6080 -13.5759 -13.5759 -13.5198 -13.5198 -13.4816 -13.4816 0.9303 0.9303 3.1791 3.1791 3.2037 3.2037 4.2479 4.2479 4.6544 4.6544 5.3053 5.3053 6.2489 6.2489 6.3296 6.3296 6.4541 6.4541 10.1846 10.1846 10.2198 10.2198 11.5947 11.5948 12.0931 12.3312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 7718 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6674 -32.6674 -32.6377 -32.6377 -32.5397 -32.5397 -32.5213 -32.5213 -13.9559 -13.9559 -13.9173 -13.9173 -13.6142 -13.6142 -13.5666 -13.5666 -13.5212 -13.5212 -13.4787 -13.4787 1.7307 1.7307 2.6803 2.6803 3.3828 3.3828 4.1492 4.1492 4.5095 4.5095 5.3569 5.3569 6.2049 6.2049 6.3759 6.3759 6.5007 6.5007 9.3152 9.3152 10.3063 10.3063 11.0028 11.0028 11.1264 11.1264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 7696 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6636 -32.6636 -32.6465 -32.6465 -32.5363 -32.5363 -32.5194 -32.5194 -13.9418 -13.9418 -13.9392 -13.9392 -13.5970 -13.5970 -13.5952 -13.5952 -13.4941 -13.4941 -13.4930 -13.4930 2.3067 2.3067 2.4322 2.4322 3.3723 3.3723 3.8115 3.8115 4.5083 4.5083 5.3869 5.3869 6.3057 6.3057 6.3520 6.3520 6.5157 6.5157 9.3065 9.3065 10.2398 10.2398 10.7898 10.7898 10.8176 10.8176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 7693 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6647 -32.6647 -32.6405 -32.6405 -32.5412 -32.5412 -32.5197 -32.5197 -13.9419 -13.9419 -13.9228 -13.9228 -13.5956 -13.5956 -13.5688 -13.5688 -13.5224 -13.5224 -13.5038 -13.5038 1.9642 1.9642 2.5706 2.5706 3.3082 3.3082 3.4624 3.4624 5.1510 5.1510 5.4720 5.4720 6.2630 6.2630 6.3591 6.3591 6.4847 6.4847 9.5061 9.5061 10.2705 10.2706 11.0701 11.0701 11.0880 11.0880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 7698 PWs) bands (ev): -63.1458 -63.1458 -35.7253 -35.7253 -32.6642 -32.6642 -32.6393 -32.6393 -32.5406 -32.5406 -32.5221 -32.5221 -13.9490 -13.9490 -13.9116 -13.9116 -13.5948 -13.5948 -13.5613 -13.5613 -13.5395 -13.5395 -13.4959 -13.4959 1.6895 1.6895 2.7773 2.7773 3.1850 3.1850 3.7111 3.7111 4.8988 4.8988 5.6037 5.6037 6.2919 6.2919 6.3383 6.3383 6.4663 6.4663 9.7660 9.7660 10.0621 10.0621 11.1187 11.1187 11.3672 11.3672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 7718 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6674 -32.6674 -32.6377 -32.6377 -32.5397 -32.5397 -32.5213 -32.5213 -13.9559 -13.9559 -13.9173 -13.9173 -13.6142 -13.6142 -13.5666 -13.5666 -13.5212 -13.5212 -13.4787 -13.4787 1.7307 1.7307 2.6803 2.6803 3.3828 3.3828 4.1492 4.1492 4.5095 4.5095 5.3569 5.3569 6.2049 6.2049 6.3759 6.3759 6.5007 6.5007 9.3152 9.3152 10.3063 10.3063 11.0028 11.0028 11.1264 11.1264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 7706 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6717 -32.6717 -32.6360 -32.6360 -32.5418 -32.5418 -32.5163 -32.5163 -13.9575 -13.9575 -13.9321 -13.9321 -13.6266 -13.6266 -13.5742 -13.5742 -13.4979 -13.4979 -13.4705 -13.4705 1.9841 1.9841 2.6604 2.6604 3.6115 3.6115 3.8325 3.8325 4.6812 4.6812 5.1521 5.1521 6.0618 6.0618 6.4104 6.4104 6.5333 6.5333 8.8928 8.8928 10.3684 10.3684 10.8884 10.8884 11.0431 11.0431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 7696 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6689 -32.6689 -32.6422 -32.6422 -32.5382 -32.5382 -32.5165 -32.5165 -13.9529 -13.9529 -13.9405 -13.9405 -13.6198 -13.6198 -13.5859 -13.5859 -13.4879 -13.4879 -13.4750 -13.4750 2.1616 2.1616 2.7424 2.7424 3.5576 3.5576 3.7926 3.7926 4.4217 4.4217 5.1454 5.1454 6.1803 6.1803 6.4033 6.4033 6.5380 6.5380 9.0116 9.0116 10.4660 10.4660 10.6075 10.6075 10.7460 10.7460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 7696 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6636 -32.6636 -32.6465 -32.6465 -32.5363 -32.5363 -32.5194 -32.5194 -13.9418 -13.9418 -13.9392 -13.9392 -13.5970 -13.5970 -13.5952 -13.5952 -13.4941 -13.4941 -13.4930 -13.4930 2.3067 2.3067 2.4322 2.4322 3.3723 3.3723 3.8115 3.8115 4.5083 4.5083 5.3869 5.3869 6.3057 6.3057 6.3520 6.3520 6.5157 6.5157 9.3065 9.3065 10.2398 10.2398 10.7898 10.7898 10.8176 10.8176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 7676 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6636 -32.6636 -32.6465 -32.6465 -32.5362 -32.5362 -32.5194 -32.5194 -13.9436 -13.9436 -13.9374 -13.9374 -13.6020 -13.6020 -13.5896 -13.5896 -13.4989 -13.4989 -13.4888 -13.4888 2.2891 2.2891 2.4478 2.4478 3.3519 3.3519 4.0008 4.0008 4.2442 4.2442 5.5271 5.5271 6.2485 6.2485 6.3814 6.3814 6.5147 6.5147 9.2170 9.2170 10.3224 10.3224 10.7622 10.7622 10.8520 10.8520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 7696 PWs) bands (ev): -63.1458 -63.1458 -35.7254 -35.7254 -32.6636 -32.6636 -32.6465 -32.6465 -32.5363 -32.5363 -32.5194 -32.5194 -13.9418 -13.9418 -13.9392 -13.9392 -13.5970 -13.5970 -13.5952 -13.5952 -13.4941 -13.4941 -13.4930 -13.4930 2.3067 2.3067 2.4322 2.4322 3.3723 3.3723 3.8115 3.8115 4.5083 4.5083 5.3869 5.3869 6.3057 6.3057 6.3520 6.3520 6.5157 6.5157 9.3065 9.3065 10.2398 10.2398 10.7898 10.7898 10.8176 10.8176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2158 ev ! total energy = -345.84981684 Ry Harris-Foulkes estimate = -345.84981684 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.79987357 Ry hartree contribution = 94.09924730 Ry xc contribution = -48.63647467 Ry ewald contribution = -222.51271590 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ca2RuH6.save init_run : 2.33s CPU 2.78s WALL ( 1 calls) electrons : 65.58s CPU 68.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 2.09s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 57.58s CPU 59.77s WALL ( 10 calls) sum_band : 7.44s CPU 7.53s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 0.49s CPU 0.52s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 672 calls) cegterg : 55.42s CPU 56.00s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.72s WALL ( 320 calls) addusdens : 0.22s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 37.34s CPU 37.86s WALL ( 2130 calls) s_psi : 1.12s CPU 1.08s WALL ( 2130 calls) g_psi : 0.11s CPU 0.09s WALL ( 1778 calls) cdiaghg : 13.02s CPU 12.78s WALL ( 2098 calls) cegterg:over : 1.67s CPU 1.75s WALL ( 1778 calls) cegterg:upda : 1.97s CPU 2.12s WALL ( 1778 calls) cegterg:last : 0.47s CPU 0.50s WALL ( 342 calls) cdiaghg:chol : 0.83s CPU 0.75s WALL ( 2098 calls) cdiaghg:inve : 0.45s CPU 0.47s WALL ( 2098 calls) cdiaghg:para : 0.70s CPU 0.75s WALL ( 4196 calls) Called by h_psi: h_psi:vloc : 34.15s CPU 34.70s WALL ( 2130 calls) h_psi:vnl : 3.10s CPU 3.02s WALL ( 2130 calls) add_vuspsi : 1.51s CPU 1.49s WALL ( 2130 calls) General routines calbec : 2.01s CPU 1.94s WALL ( 2450 calls) fft : 0.06s CPU 0.07s WALL ( 205 calls) fftw : 37.72s CPU 38.32s WALL ( 226272 calls) Parallel routines fft_scatter : 11.79s CPU 12.37s WALL ( 226477 calls) PWSCF : 1m11.02s CPU 1m17.72s WALL This run was terminated on: 16:33:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=