Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:15:38 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 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 62 62 18 1982 1982 298 Max 63 63 19 1988 1988 300 Sum 2263 2263 649 71441 71441 10777 bravais-lattice index = 14 lattice parameter (alat) = 10.1554 a.u. unit-cell volume = 740.5891 (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)= 10.155409 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 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 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ru 16.00 101.07000 Ru( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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: 71441 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 526, 50) NL pseudopotentials 0.46 Mb ( 263, 114) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1984) G-vector shells 0.00 Mb ( 501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 526, 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) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 41.98397, renormalised to 42.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 10.5 secs total energy = -335.90571043 Ry Harris-Foulkes estimate = -336.35741012 Ry estimated scf accuracy < 0.73397835 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 3.2 total cpu time spent up to now is 16.6 secs total energy = -335.81449498 Ry Harris-Foulkes estimate = -336.31656186 Ry estimated scf accuracy < 1.02390045 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.8 secs total energy = -336.04182142 Ry Harris-Foulkes estimate = -336.21539381 Ry estimated scf accuracy < 0.57176889 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 2.5 total cpu time spent up to now is 27.7 secs total energy = -336.12745113 Ry Harris-Foulkes estimate = -336.12778631 Ry estimated scf accuracy < 0.00203817 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 9.1 total cpu time spent up to now is 37.3 secs total energy = -336.12962819 Ry Harris-Foulkes estimate = -336.12982891 Ry estimated scf accuracy < 0.00063517 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.2 total cpu time spent up to now is 42.0 secs total energy = -336.12970392 Ry Harris-Foulkes estimate = -336.12970414 Ry estimated scf accuracy < 0.00001162 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 3.6 total cpu time spent up to now is 48.2 secs total energy = -336.12970932 Ry Harris-Foulkes estimate = -336.12971174 Ry estimated scf accuracy < 0.00000599 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53.2 secs total energy = -336.12971039 Ry Harris-Foulkes estimate = -336.12971042 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 59.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -62.7477 -62.7477 -35.3724 -35.3724 -32.2090 -32.2090 -32.2090 -32.2090 -27.0292 -27.0292 -26.9603 -26.9603 -9.9527 -9.9527 -9.7167 -9.7167 -8.8385 -8.8385 -8.8385 -8.8385 -8.5589 -8.5589 -8.5589 -8.5589 0.8127 0.8127 2.8776 2.8776 2.8776 2.8776 4.5154 4.5154 4.6514 4.6514 4.6514 4.6514 6.6752 6.6752 6.6752 6.6752 6.7876 6.7876 10.5911 10.5911 10.5911 10.5911 11.7786 11.7786 14.2212 14.2212 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 ( 8969 PWs) bands (ev): -62.7477 -62.7477 -35.3725 -35.3725 -32.2092 -32.2092 -32.2091 -32.2091 -27.0241 -27.0241 -26.9647 -26.9647 -9.9400 -9.9400 -9.7380 -9.7380 -8.8262 -8.8262 -8.8222 -8.8222 -8.5902 -8.5902 -8.5806 -8.5806 1.0448 1.0448 2.8695 2.8695 2.8719 2.8719 4.4099 4.4099 4.7363 4.7363 4.8230 4.8230 6.6182 6.6182 6.6590 6.6590 6.7614 6.7614 10.5699 10.5699 10.5730 10.5730 12.2414 12.2414 12.9342 12.9343 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 ( 8940 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2091 -32.2091 -27.0108 -27.0108 -26.9768 -26.9768 -9.9044 -9.9044 -9.7905 -9.7905 -8.7915 -8.7915 -8.7763 -8.7763 -8.6617 -8.6617 -8.6372 -8.6372 1.6152 1.6152 2.8643 2.8643 2.8705 2.8705 3.9747 3.9747 5.0761 5.0761 5.1900 5.1900 6.4770 6.4770 6.6192 6.6192 6.7168 6.7168 10.5837 10.5837 10.5914 10.5914 11.5191 11.5191 12.2711 12.2711 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 ( 8928 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2091 -32.2091 -26.9941 -26.9941 -26.9929 -26.9929 -9.8561 -9.8561 -9.8472 -9.8472 -8.7438 -8.7438 -8.7273 -8.7273 -8.7124 -8.7124 -8.7065 -8.7065 2.0179 2.0179 2.8661 2.8661 2.8739 2.8739 3.6462 3.6462 5.2643 5.2643 5.3930 5.3930 6.4028 6.4028 6.5927 6.5927 6.6938 6.6938 10.6447 10.6447 10.6506 10.6506 10.9832 10.9832 12.2162 12.2167 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 ( 8969 PWs) bands (ev): -62.7477 -62.7477 -35.3725 -35.3725 -32.2092 -32.2092 -32.2091 -32.2091 -27.0241 -27.0241 -26.9647 -26.9647 -9.9400 -9.9400 -9.7380 -9.7380 -8.8262 -8.8262 -8.8222 -8.8222 -8.5902 -8.5902 -8.5806 -8.5806 1.0448 1.0448 2.8695 2.8695 2.8719 2.8719 4.4099 4.4099 4.7363 4.7363 4.8230 4.8230 6.6182 6.6182 6.6590 6.6590 6.7614 6.7614 10.5699 10.5699 10.5730 10.5730 12.2414 12.2414 12.9342 12.9342 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 ( 8977 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2093 -32.2093 -32.2091 -32.2091 -27.0228 -27.0228 -26.9658 -26.9658 -9.9382 -9.9382 -9.7459 -9.7459 -8.8538 -8.8538 -8.7856 -8.7856 -8.6309 -8.6309 -8.5513 -8.5513 1.1206 1.1206 2.7779 2.7779 2.9471 2.9471 4.4824 4.4824 4.7432 4.7432 4.8076 4.8076 6.5786 6.5786 6.6623 6.6623 6.7621 6.7621 10.4098 10.4098 10.5282 10.5282 12.4799 12.4799 12.8888 12.8888 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 ( 8960 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -27.0133 -27.0133 -26.9743 -26.9743 -9.9165 -9.9165 -9.7884 -9.7884 -8.8513 -8.8513 -8.7285 -8.7285 -8.7010 -8.7010 -8.5693 -8.5693 1.5795 1.5795 2.7138 2.7138 2.9780 2.9780 4.2374 4.2374 4.9662 4.9662 5.0660 5.0660 6.4590 6.4590 6.6321 6.6321 6.7332 6.7332 10.0907 10.0907 10.5254 10.5254 11.9552 11.9552 12.1972 12.1972 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 ( 8930 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -26.9990 -26.9990 -26.9878 -26.9878 -9.8772 -9.8772 -9.8420 -9.8420 -8.8162 -8.8162 -8.7692 -8.7692 -8.6657 -8.6657 -8.6245 -8.6245 2.0850 2.0850 2.7289 2.7289 2.9400 2.9400 3.9191 3.9191 5.0473 5.0473 5.3393 5.3393 6.4467 6.4467 6.5874 6.5874 6.6974 6.6974 9.8997 9.8997 10.6967 10.6967 11.3886 11.3886 11.4665 11.4665 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 ( 8960 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -27.0033 -27.0033 -26.9837 -26.9837 -9.8893 -9.8893 -9.8238 -9.8238 -8.8169 -8.8169 -8.7488 -8.7488 -8.6963 -8.6963 -8.6115 -8.6115 1.9439 1.9439 2.8097 2.8097 2.8684 2.8684 4.0286 4.0286 4.9371 4.9371 5.3295 5.3295 6.4738 6.4738 6.5942 6.5942 6.6989 6.6989 10.0728 10.0728 10.5929 10.5929 11.3719 11.3719 11.7529 11.7529 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 ( 8973 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2094 -32.2094 -32.2092 -32.2092 -27.0167 -27.0167 -26.9713 -26.9713 -9.9225 -9.9225 -9.7700 -9.7700 -8.8354 -8.8354 -8.7678 -8.7678 -8.6625 -8.6625 -8.5798 -8.5798 1.3911 1.3911 2.8307 2.8307 2.8825 2.8825 4.3041 4.3041 4.8122 4.8122 5.0481 5.0481 6.5299 6.5299 6.6371 6.6371 6.7368 6.7368 10.4120 10.4120 10.5468 10.5468 11.9115 11.9115 12.7117 12.7117 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 ( 8940 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2091 -32.2091 -27.0108 -27.0108 -26.9768 -26.9768 -9.9044 -9.9044 -9.7905 -9.7905 -8.7915 -8.7915 -8.7763 -8.7763 -8.6617 -8.6617 -8.6372 -8.6372 1.6152 1.6152 2.8643 2.8643 2.8705 2.8705 3.9747 3.9747 5.0761 5.0761 5.1900 5.1900 6.4770 6.4770 6.6193 6.6193 6.7168 6.7168 10.5837 10.5837 10.5914 10.5914 11.5191 11.5191 12.2711 12.2711 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 ( 8960 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -27.0133 -27.0133 -26.9743 -26.9743 -9.9165 -9.9165 -9.7884 -9.7884 -8.8513 -8.8513 -8.7285 -8.7285 -8.7010 -8.7010 -8.5693 -8.5693 1.5795 1.5795 2.7138 2.7138 2.9780 2.9780 4.2374 4.2374 4.9662 4.9662 5.0660 5.0660 6.4590 6.4590 6.6321 6.6321 6.7332 6.7332 10.0907 10.0907 10.5254 10.5254 11.9552 11.9552 12.1972 12.1972 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 ( 8980 PWs) bands (ev): -62.7477 -62.7477 -35.3727 -35.3727 -32.2096 -32.2096 -32.2092 -32.2092 -27.0101 -27.0101 -26.9769 -26.9769 -9.9168 -9.9168 -9.8165 -9.8165 -8.8841 -8.8841 -8.7525 -8.7525 -8.6672 -8.6672 -8.5359 -8.5359 1.8752 1.8752 2.5534 2.5534 3.0942 3.0942 4.2127 4.2127 5.0967 5.0967 5.1465 5.1465 6.3043 6.3043 6.6257 6.6257 6.7346 6.7346 9.4996 9.4996 10.3701 10.3701 11.4527 11.4527 12.0809 12.1324 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 ( 8940 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2093 -32.2093 -27.0025 -27.0025 -26.9838 -26.9838 -9.9005 -9.9005 -9.8508 -9.8508 -8.8779 -8.8779 -8.7948 -8.7948 -8.6200 -8.6200 -8.5539 -8.5539 2.2759 2.2759 2.5332 2.5332 3.0906 3.0906 4.0897 4.0897 4.9829 4.9829 5.3262 5.3262 6.3155 6.3155 6.5974 6.5974 6.7157 6.7157 9.2769 9.2769 10.4652 10.4652 11.1029 11.1029 11.4452 11.4452 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 ( 8924 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2093 -32.2093 -26.9934 -26.9934 -26.9930 -26.9930 -9.8752 -9.8752 -9.8658 -9.8658 -8.8328 -8.8328 -8.8171 -8.8171 -8.6133 -8.6133 -8.6003 -8.6003 2.2997 2.2997 2.6498 2.6498 2.9759 2.9759 4.3753 4.3753 4.4615 4.4615 5.4299 5.4299 6.4807 6.4807 6.5650 6.5650 6.6940 6.6940 9.4906 9.4906 10.8304 10.8304 10.9701 10.9701 11.1378 11.1378 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 ( 8960 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -27.0033 -27.0033 -26.9837 -26.9837 -9.8893 -9.8893 -9.8238 -9.8238 -8.8169 -8.8169 -8.7488 -8.7488 -8.6963 -8.6963 -8.6115 -8.6115 1.9439 1.9439 2.8097 2.8097 2.8684 2.8684 4.0286 4.0286 4.9371 4.9371 5.3295 5.3295 6.4738 6.4738 6.5942 6.5942 6.6989 6.6989 10.0728 10.0728 10.5929 10.5929 11.3719 11.3719 11.7529 11.7529 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 ( 8928 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2091 -32.2091 -26.9941 -26.9941 -26.9929 -26.9929 -9.8561 -9.8561 -9.8472 -9.8472 -8.7438 -8.7438 -8.7273 -8.7273 -8.7124 -8.7124 -8.7065 -8.7065 2.0179 2.0179 2.8661 2.8661 2.8739 2.8739 3.6462 3.6462 5.2643 5.2643 5.3930 5.3930 6.4028 6.4028 6.5927 6.5927 6.6938 6.6938 10.6447 10.6447 10.6506 10.6506 10.9832 10.9832 12.2166 12.2168 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 ( 8930 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -26.9990 -26.9990 -26.9878 -26.9878 -9.8772 -9.8772 -9.8420 -9.8420 -8.8162 -8.8162 -8.7692 -8.7692 -8.6657 -8.6657 -8.6245 -8.6245 2.0850 2.0850 2.7289 2.7289 2.9400 2.9400 3.9191 3.9191 5.0473 5.0473 5.3393 5.3393 6.4467 6.4467 6.5874 6.5874 6.6974 6.6974 9.8997 9.8997 10.6967 10.6967 11.3886 11.3886 11.4665 11.4665 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 ( 8940 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2093 -32.2093 -27.0025 -27.0025 -26.9838 -26.9838 -9.9005 -9.9005 -9.8508 -9.8508 -8.8779 -8.8779 -8.7948 -8.7948 -8.6200 -8.6200 -8.5539 -8.5539 2.2759 2.2759 2.5332 2.5332 3.0906 3.0906 4.0897 4.0897 4.9829 4.9829 5.3262 5.3262 6.3155 6.3155 6.5974 6.5974 6.7157 6.7157 9.2769 9.2769 10.4652 10.4652 11.1029 11.1029 11.4452 11.4452 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 ( 8952 PWs) bands (ev): -62.7477 -62.7477 -35.3727 -35.3727 -32.2097 -32.2097 -32.2093 -32.2093 -27.0037 -27.0037 -26.9824 -26.9824 -9.9094 -9.9094 -9.8580 -9.8580 -8.8991 -8.8991 -8.8026 -8.8026 -8.6019 -8.6019 -8.5283 -8.5283 2.3715 2.3715 2.5018 2.5018 3.1724 3.1724 3.9000 3.9000 5.2999 5.2999 5.3339 5.3339 6.1365 6.1365 6.5971 6.5971 6.7184 6.7184 9.0091 9.0091 10.2711 10.2711 10.9867 10.9867 11.7070 11.7070 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 ( 8960 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -27.0133 -27.0133 -26.9743 -26.9743 -9.9165 -9.9165 -9.7884 -9.7884 -8.8513 -8.8513 -8.7285 -8.7285 -8.7010 -8.7010 -8.5693 -8.5693 1.5795 1.5795 2.7138 2.7138 2.9780 2.9780 4.2374 4.2374 4.9662 4.9662 5.0660 5.0660 6.4590 6.4590 6.6321 6.6321 6.7332 6.7332 10.0907 10.0907 10.5254 10.5254 11.9552 11.9552 12.1972 12.1972 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 ( 8973 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2094 -32.2094 -32.2092 -32.2092 -27.0167 -27.0167 -26.9713 -26.9713 -9.9225 -9.9225 -9.7700 -9.7700 -8.8354 -8.8354 -8.7678 -8.7678 -8.6625 -8.6625 -8.5798 -8.5798 1.3911 1.3911 2.8307 2.8307 2.8825 2.8825 4.3041 4.3041 4.8122 4.8122 5.0481 5.0481 6.5298 6.5298 6.6371 6.6371 6.7368 6.7368 10.4120 10.4120 10.5468 10.5468 11.9115 11.9115 12.7117 12.7118 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 ( 8972 PWs) bands (ev): -62.7477 -62.7477 -35.3727 -35.3727 -32.2096 -32.2096 -32.2093 -32.2093 -27.0045 -27.0045 -26.9823 -26.9823 -9.8993 -9.8993 -9.8298 -9.8298 -8.8540 -8.8540 -8.7684 -8.7684 -8.6631 -8.6631 -8.5734 -8.5734 2.0251 2.0251 2.6477 2.6477 2.9944 2.9944 4.2193 4.2193 4.8524 4.8524 5.2648 5.2648 6.4256 6.4256 6.6002 6.6002 6.7124 6.7124 9.6747 9.6747 10.5645 10.5645 11.3725 11.3726 11.4257 11.4257 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 ( 8932 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2093 -32.2093 -26.9934 -26.9934 -26.9930 -26.9930 -9.8740 -9.8740 -9.8670 -9.8670 -8.8303 -8.8303 -8.8199 -8.8199 -8.6082 -8.6082 -8.6051 -8.6051 2.3074 2.3074 2.6402 2.6402 2.9780 2.9780 4.2245 4.2245 4.6834 4.6834 5.3450 5.3450 6.4958 6.4958 6.5519 6.5519 6.6993 6.6993 9.5272 9.5272 10.7595 10.7595 11.0096 11.0096 11.1483 11.1483 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 ( 8930 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -26.9990 -26.9990 -26.9878 -26.9878 -9.8772 -9.8772 -9.8420 -9.8420 -8.8162 -8.8162 -8.7692 -8.7692 -8.6657 -8.6657 -8.6245 -8.6245 2.0850 2.0850 2.7289 2.7289 2.9400 2.9400 3.9191 3.9191 5.0473 5.0473 5.3393 5.3393 6.4467 6.4467 6.5874 6.5874 6.6974 6.6974 9.8997 9.8997 10.6967 10.6967 11.3886 11.3886 11.4665 11.4665 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 ( 8960 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2092 -32.2092 -27.0033 -27.0033 -26.9837 -26.9837 -9.8893 -9.8893 -9.8238 -9.8238 -8.8169 -8.8169 -8.7488 -8.7488 -8.6963 -8.6963 -8.6115 -8.6115 1.9439 1.9439 2.8097 2.8097 2.8684 2.8684 4.0286 4.0286 4.9371 4.9371 5.3295 5.3295 6.4738 6.4738 6.5942 6.5942 6.6989 6.6989 10.0728 10.0728 10.5929 10.5929 11.3719 11.3719 11.7529 11.7529 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 ( 8972 PWs) bands (ev): -62.7477 -62.7477 -35.3727 -35.3727 -32.2096 -32.2096 -32.2093 -32.2093 -27.0045 -27.0045 -26.9823 -26.9823 -9.8993 -9.8993 -9.8298 -9.8298 -8.8540 -8.8540 -8.7684 -8.7684 -8.6631 -8.6631 -8.5734 -8.5734 2.0251 2.0251 2.6477 2.6477 2.9944 2.9944 4.2193 4.2193 4.8524 4.8524 5.2648 5.2648 6.4256 6.4256 6.6002 6.6002 6.7124 6.7124 9.6747 9.6747 10.5645 10.5645 11.3725 11.3725 11.4257 11.4257 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 ( 8940 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2093 -32.2093 -27.0025 -27.0025 -26.9838 -26.9838 -9.9005 -9.9005 -9.8508 -9.8508 -8.8779 -8.8779 -8.7948 -8.7948 -8.6200 -8.6200 -8.5539 -8.5539 2.2759 2.2759 2.5332 2.5332 3.0906 3.0906 4.0897 4.0897 4.9829 4.9829 5.3262 5.3262 6.3155 6.3155 6.5974 6.5974 6.7157 6.7157 9.2769 9.2769 10.4652 10.4652 11.1029 11.1029 11.4452 11.4452 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 ( 8920 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2093 -32.2093 -26.9984 -26.9984 -26.9877 -26.9877 -9.8917 -9.8917 -9.8654 -9.8654 -8.8682 -8.8682 -8.8163 -8.8163 -8.5994 -8.5994 -8.5651 -8.5651 2.4157 2.4157 2.5560 2.5560 3.0627 3.0627 4.1711 4.1711 4.8262 4.8262 5.2775 5.2775 6.4002 6.4002 6.5759 6.5759 6.7115 6.7115 9.2716 9.2716 10.5887 10.5887 10.9364 10.9364 11.1737 11.1737 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 ( 8932 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2093 -32.2093 -26.9934 -26.9934 -26.9930 -26.9930 -9.8740 -9.8740 -9.8670 -9.8670 -8.8303 -8.8303 -8.8199 -8.8199 -8.6082 -8.6082 -8.6051 -8.6051 2.3074 2.3074 2.6402 2.6402 2.9780 2.9780 4.2245 4.2245 4.6834 4.6834 5.3450 5.3450 6.4958 6.4958 6.5519 6.5519 6.6993 6.6993 9.5272 9.5272 10.7595 10.7595 11.0096 11.0096 11.1483 11.1483 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 ( 8924 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2095 -32.2095 -32.2093 -32.2093 -26.9934 -26.9934 -26.9930 -26.9930 -9.8752 -9.8752 -9.8658 -9.8658 -8.8328 -8.8328 -8.8171 -8.8171 -8.6133 -8.6133 -8.6003 -8.6003 2.2997 2.2997 2.6498 2.6498 2.9759 2.9759 4.3753 4.3753 4.4615 4.4615 5.4299 5.4299 6.4807 6.4807 6.5650 6.5650 6.6940 6.6940 9.4906 9.4906 10.8304 10.8304 10.9701 10.9701 11.1378 11.1378 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 ( 8932 PWs) bands (ev): -62.7477 -62.7477 -35.3726 -35.3726 -32.2096 -32.2096 -32.2093 -32.2093 -26.9934 -26.9934 -26.9930 -26.9930 -9.8740 -9.8740 -9.8670 -9.8670 -8.8303 -8.8303 -8.8199 -8.8199 -8.6082 -8.6082 -8.6051 -8.6051 2.3074 2.3074 2.6402 2.6402 2.9780 2.9780 4.2245 4.2245 4.6834 4.6834 5.3450 5.3450 6.4958 6.4958 6.5519 6.5519 6.6993 6.6993 9.5272 9.5272 10.7595 10.7595 11.0096 11.0096 11.1483 11.1483 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 8.2310 ev ! total energy = -336.12971042 Ry Harris-Foulkes estimate = -336.12971042 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.16720988 Ry hartree contribution = 92.01629480 Ry xc contribution = -61.37169395 Ry ewald contribution = -205.60710139 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Sr2H6Ru.save init_run : 2.08s CPU 2.22s WALL ( 1 calls) electrons : 55.23s CPU 55.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.98s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 47.70s CPU 48.26s WALL ( 9 calls) sum_band : 7.01s CPU 7.10s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.46s CPU 0.48s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 608 calls) cegterg : 45.40s CPU 45.89s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.66s WALL ( 288 calls) addusdens : 0.22s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 32.58s CPU 33.02s WALL ( 1436 calls) s_psi : 0.98s CPU 1.00s WALL ( 1436 calls) g_psi : 0.08s CPU 0.08s WALL ( 1116 calls) cdiaghg : 8.35s CPU 8.38s WALL ( 1404 calls) cegterg:over : 1.55s CPU 1.50s WALL ( 1116 calls) cegterg:upda : 1.56s CPU 1.64s WALL ( 1116 calls) cegterg:last : 0.46s CPU 0.45s WALL ( 288 calls) cdiaghg:chol : 0.40s CPU 0.49s WALL ( 1404 calls) cdiaghg:inve : 0.36s CPU 0.30s WALL ( 1404 calls) cdiaghg:para : 0.50s CPU 0.48s WALL ( 2808 calls) Called by h_psi: h_psi:vloc : 29.84s CPU 30.17s WALL ( 1436 calls) h_psi:vnl : 2.65s CPU 2.73s WALL ( 1436 calls) add_vuspsi : 1.34s CPU 1.34s WALL ( 1436 calls) General routines calbec : 1.74s CPU 1.80s WALL ( 1724 calls) fft : 0.07s CPU 0.07s WALL ( 186 calls) fftw : 33.43s CPU 33.74s WALL ( 191972 calls) Parallel routines fft_scatter : 10.92s CPU 10.99s WALL ( 192158 calls) PWSCF : 1m 0.66s CPU 1m 2.80s WALL This run was terminated on: 19:16:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=