Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7: 8 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 86 32 9 3138 720 113 Max 87 33 10 3141 745 116 Sum 3103 1165 349 113041 26337 4099 bravais-lattice index = 14 lattice parameter (alat) = 10.1989 a.u. unit-cell volume = 742.8767 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 10.198851 celldm(2)= 1.000000 celldm(3)= 0.808597 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.808597 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.236709 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 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 Pt 10.00 195.08400 Pt( 1.00) Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2473419), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4946838), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2473419), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4946838), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2473419), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4946838), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2473419), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4946838), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2473419), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4946838), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 113041 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 26337 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 198, 72) NL pseudopotentials 0.31 Mb ( 99, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3140) G-vector shells 0.01 Mb ( 1501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 198, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 59.99153, renormalised to 60.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 58.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 6.3 secs total energy = -395.97782018 Ry Harris-Foulkes estimate = -396.39963564 Ry estimated scf accuracy < 0.60486399 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.1 total cpu time spent up to now is 9.0 secs total energy = -395.90352091 Ry Harris-Foulkes estimate = -396.54135754 Ry estimated scf accuracy < 1.52114095 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.1 total cpu time spent up to now is 11.3 secs total energy = -396.21575649 Ry Harris-Foulkes estimate = -396.38444244 Ry estimated scf accuracy < 0.55747842 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 1.1 total cpu time spent up to now is 13.0 secs total energy = -396.28254553 Ry Harris-Foulkes estimate = -396.28613645 Ry estimated scf accuracy < 0.01043630 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 4.5 total cpu time spent up to now is 16.9 secs total energy = -396.28939224 Ry Harris-Foulkes estimate = -396.29096816 Ry estimated scf accuracy < 0.00413223 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-06, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -396.29016694 Ry Harris-Foulkes estimate = -396.29018300 Ry estimated scf accuracy < 0.00013594 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 4.0 total cpu time spent up to now is 22.1 secs total energy = -396.29019468 Ry Harris-Foulkes estimate = -396.29023082 Ry estimated scf accuracy < 0.00011953 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 1.3 total cpu time spent up to now is 23.8 secs total energy = -396.29020320 Ry Harris-Foulkes estimate = -396.29020580 Ry estimated scf accuracy < 0.00000630 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.6 total cpu time spent up to now is 26.9 secs total energy = -396.29020662 Ry Harris-Foulkes estimate = -396.29020706 Ry estimated scf accuracy < 0.00000165 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 1.3 total cpu time spent up to now is 28.6 secs total energy = -396.29020664 Ry Harris-Foulkes estimate = -396.29020675 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 31.1 secs total energy = -396.29020672 Ry Harris-Foulkes estimate = -396.29020673 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 3.7 total cpu time spent up to now is 33.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3341 PWs) bands (ev): -19.7012 -19.7012 -2.6024 -2.6024 -1.5041 -1.5041 -1.4571 -1.4571 5.0915 5.0915 7.7069 7.7069 8.8730 8.8730 8.9081 8.9081 8.9702 8.9702 9.0276 9.0276 9.0602 9.0602 9.5422 9.5422 9.6744 9.6744 9.6920 9.6920 10.0192 10.0192 10.7020 10.7020 10.7991 10.7991 11.6310 11.6310 11.6705 11.6705 12.1835 12.1835 12.2518 12.2518 12.4616 12.4616 12.6690 12.6690 13.0617 13.0617 13.1989 13.1989 13.2582 13.2582 13.8675 13.8675 14.7347 14.7347 15.1845 15.1845 15.2702 15.2702 15.3910 15.3910 15.6167 15.6167 16.9390 16.9390 17.0975 17.0975 17.6630 17.6630 17.6875 17.6875 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2473 ( 3293 PWs) bands (ev): -19.6997 -19.6997 -2.6138 -2.6138 -1.5040 -1.5040 -1.4904 -1.4904 5.5012 5.5012 7.9461 7.9461 7.9524 7.9524 8.6946 8.6946 8.7580 8.7580 9.1513 9.1513 9.2525 9.2525 9.5274 9.5274 9.5619 9.5619 9.7971 9.7971 10.8149 10.8149 11.1741 11.1741 11.1790 11.1790 11.5711 11.5711 11.6936 11.6936 11.9462 11.9462 12.5521 12.5521 12.7032 12.7032 13.0283 13.0283 13.2391 13.2391 13.2599 13.2599 13.5368 13.5368 13.6080 13.6080 13.9200 13.9200 14.0984 14.0984 14.1389 14.1389 15.2444 15.2444 15.2456 15.2456 16.7771 16.7771 17.0824 17.0824 17.3193 17.3193 17.4434 17.4434 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 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 0.4947 ( 3275 PWs) bands (ev): -19.6972 -19.6972 -2.6333 -2.6333 -1.5415 -1.5415 -1.5037 -1.5037 6.3907 6.3907 7.1983 7.1983 8.2572 8.2572 8.3413 8.3413 8.5649 8.5649 9.6355 9.6355 9.7321 9.7321 9.7450 9.7450 9.8995 9.8995 10.1674 10.1674 10.5687 10.5687 10.7462 10.7462 11.2302 11.2302 11.4572 11.4572 11.6087 11.6087 11.7612 11.7612 12.3341 12.3341 12.5769 12.5769 12.7333 12.7333 12.8251 12.8251 13.1603 13.1603 13.4765 13.4765 13.8673 13.8673 13.8750 13.8750 14.5619 14.5619 14.7471 14.7471 15.0465 15.0465 15.1988 15.1988 15.8415 15.8415 16.2961 16.2961 16.7076 16.7076 16.7988 16.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.2309-0.0000 ( 3310 PWs) bands (ev): -19.7007 -19.7007 -2.6076 -2.6076 -1.5169 -1.5169 -1.4612 -1.4612 5.4271 5.4271 7.9815 7.9815 8.8272 8.8272 8.9359 8.9359 9.0423 9.0423 9.1100 9.1100 9.2839 9.2839 9.3695 9.3695 9.6057 9.6057 9.8138 9.8138 9.9829 9.9829 10.5069 10.5069 10.7421 10.7421 11.5385 11.5385 11.8599 11.8599 12.1135 12.1135 12.2228 12.2228 12.5239 12.5239 12.6503 12.6503 12.9452 12.9452 13.0907 13.0907 13.1817 13.1817 13.7763 13.7763 13.8072 13.8072 14.2161 14.2161 14.4251 14.4251 15.1430 15.1430 16.2211 16.2211 16.7493 16.7493 17.0221 17.0221 18.4550 18.4550 18.5916 18.5916 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 0.7884 0.7884 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 0.2309 0.2473 ( 3302 PWs) bands (ev): -19.6992 -19.6992 -2.6169 -2.6169 -1.5151 -1.5151 -1.4901 -1.4901 5.8193 5.8193 7.9100 7.9100 8.2196 8.2196 8.8379 8.8379 8.9291 8.9291 9.1547 9.1547 9.3031 9.3031 9.5623 9.5623 9.6899 9.6899 9.9769 9.9769 10.6324 10.6324 10.9855 10.9855 11.1660 11.1660 11.2103 11.2103 11.5014 11.5014 11.9899 11.9899 12.4085 12.4085 12.4840 12.4840 12.6374 12.6374 12.9749 12.9749 13.1036 13.1036 13.3010 13.3010 13.5739 13.5739 13.7632 13.7632 13.9454 13.9454 14.3322 14.3322 14.7694 14.7694 15.2099 15.2099 16.6200 16.6200 16.8482 16.8482 18.1591 18.1591 18.5481 18.5481 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 0.9997 0.9997 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 0.2309 0.4947 ( 3291 PWs) bands (ev): -19.6969 -19.6969 -2.6328 -2.6328 -1.5394 -1.5394 -1.5072 -1.5072 6.7030 6.7030 7.3292 7.3292 8.3647 8.3647 8.4730 8.4730 8.7994 8.7994 9.5231 9.5231 9.7115 9.7115 9.8155 9.8155 9.9873 9.9873 10.2151 10.2151 10.4942 10.4942 10.6406 10.6406 10.8240 10.8240 11.3817 11.3817 11.7069 11.7069 11.8387 11.8387 12.2234 12.2234 12.3243 12.3243 12.5637 12.5637 12.7394 12.7394 13.0384 13.0384 13.3533 13.3533 13.6697 13.6697 13.8583 13.8583 13.9590 13.9590 14.3740 14.3740 14.6402 14.6402 14.9286 14.9286 16.1938 16.1938 16.6471 16.6471 17.0186 17.0186 17.5350 17.5350 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 0.9937 0.9937 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 0.4619-0.0000 ( 3298 PWs) bands (ev): -19.6998 -19.6998 -2.6158 -2.6158 -1.5375 -1.5375 -1.4658 -1.4658 6.2181 6.2181 7.9817 7.9817 8.6016 8.6016 8.9261 8.9261 9.1861 9.1861 9.4275 9.4275 9.4870 9.4870 9.5496 9.5496 9.6319 9.6319 9.9310 9.9310 10.2389 10.2389 10.3385 10.3385 10.5880 10.5880 11.2884 11.2884 11.6844 11.6844 12.1161 12.1161 12.1991 12.1991 12.4748 12.4748 12.5484 12.5484 12.6547 12.6547 12.7520 12.7520 12.9777 12.9777 13.1851 13.1851 13.2743 13.2743 13.5063 13.5063 13.7323 13.7323 15.1121 15.1121 15.5058 15.5058 16.8917 16.8917 17.8785 17.8785 18.8295 18.8295 19.2157 19.2157 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 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 0.4619 0.2473 ( 3300 PWs) bands (ev): -19.6985 -19.6985 -2.6215 -2.6215 -1.5316 -1.5316 -1.4894 -1.4894 6.5304 6.5304 7.7008 7.7008 8.7680 8.7680 9.0091 9.0091 9.2379 9.2379 9.2952 9.2952 9.5346 9.5346 9.7112 9.7112 9.9274 9.9274 10.0797 10.0797 10.2937 10.2937 10.5480 10.5480 10.6858 10.6858 11.1253 11.1253 11.3876 11.3876 11.5988 11.5988 12.0186 12.0186 12.1223 12.1223 12.3658 12.3658 12.5216 12.5216 12.8912 12.8912 13.0990 13.0990 13.3676 13.3676 13.4425 13.4425 13.5917 13.5917 14.1745 14.1745 14.5273 14.5273 15.9961 15.9961 16.7163 16.7163 16.8927 16.8927 18.4597 18.4597 19.2342 19.2342 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4947 ( 3283 PWs) bands (ev): -19.6963 -19.6963 -2.6318 -2.6318 -1.5382 -1.5382 -1.5093 -1.5093 7.3036 7.3036 7.6159 7.6159 8.6492 8.6492 8.7736 8.7736 8.9981 8.9981 9.4316 9.4316 9.6314 9.6314 9.9649 9.9649 10.0184 10.0184 10.3236 10.3236 10.4572 10.4572 10.5429 10.5429 10.8257 10.8257 11.0029 11.0029 11.1287 11.1287 11.5438 11.5438 11.7666 11.7666 12.0653 12.0653 12.2047 12.2047 12.6301 12.6301 13.0307 13.0307 13.1302 13.1302 13.2058 13.2058 13.5151 13.5151 13.8599 13.8599 14.0576 14.0576 14.8063 14.8063 14.9733 14.9733 16.1384 16.1384 16.9597 16.9597 17.3242 17.3242 18.4133 18.4133 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 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 = 0.2000 0.3464-0.0000 ( 3304 PWs) bands (ev): -19.7000 -19.7000 -2.6141 -2.6141 -1.5322 -1.5322 -1.4664 -1.4664 6.0185 6.0185 8.2268 8.2268 8.4103 8.4103 9.0151 9.0151 9.1058 9.1058 9.2428 9.2428 9.4840 9.4840 9.5380 9.5380 9.7369 9.7369 9.8495 9.8495 10.0447 10.0447 10.3360 10.3360 10.7266 10.7266 11.4459 11.4459 11.7342 11.7342 12.0053 12.0053 12.2282 12.2282 12.4748 12.4748 12.6064 12.6064 12.7754 12.7754 12.9292 12.9292 12.9879 12.9879 13.2381 13.2381 13.3331 13.3331 13.6699 13.6699 14.1132 14.1132 14.8994 14.8994 15.1450 15.1450 17.6633 17.6633 17.7482 17.7482 18.0420 18.0420 19.3376 19.3376 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 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 = 0.2000 0.3464 0.2473 ( 3292 PWs) bands (ev): -19.6986 -19.6986 -2.6205 -2.6205 -1.5267 -1.5267 -1.4913 -1.4913 6.3647 6.3647 7.7752 7.7752 8.6092 8.6092 8.9580 8.9580 9.1579 9.1579 9.2819 9.2819 9.4456 9.4456 9.7495 9.7495 9.8234 9.8234 10.1739 10.1739 10.2497 10.2497 10.6186 10.6186 10.8437 10.8437 11.2177 11.2177 11.2810 11.2810 11.7614 11.7614 12.0290 12.0290 12.1699 12.1699 12.4725 12.4725 12.6437 12.6437 13.0506 13.0506 13.1496 13.1496 13.3640 13.3640 13.6612 13.6612 13.8079 13.8079 14.1700 14.1700 14.5786 14.5786 15.0096 15.0096 16.5308 16.5308 17.7541 17.7541 18.2778 18.2778 19.0998 19.0998 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 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 = 0.2000 0.3464 0.4947 ( 3290 PWs) bands (ev): -19.6964 -19.6964 -2.6319 -2.6319 -1.5366 -1.5366 -1.5106 -1.5106 7.2177 7.2177 7.5494 7.5494 8.5396 8.5396 8.6733 8.6733 8.9470 8.9470 9.5616 9.5616 9.5867 9.5867 9.7405 9.7405 10.0957 10.0957 10.2521 10.2521 10.4556 10.4556 10.5289 10.5289 10.8900 10.8900 11.1235 11.1235 11.3728 11.3728 11.5557 11.5557 11.9349 11.9349 12.2095 12.2095 12.2917 12.2917 12.6527 12.6527 13.0590 13.0590 13.1546 13.1546 13.3769 13.3769 13.5888 13.5888 13.9739 13.9739 14.1641 14.1641 14.5201 14.5201 14.7751 14.7751 16.0627 16.0627 16.5951 16.5951 17.4117 17.4117 18.4780 18.4780 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3282 PWs) bands (ev): -19.6996 -19.6996 -2.6177 -2.6177 -1.5403 -1.5403 -1.4701 -1.4701 6.7023 6.7023 7.5258 7.5258 8.7857 8.7857 9.0539 9.0539 9.0759 9.0759 9.3537 9.3537 9.4941 9.4941 9.6584 9.6584 9.7097 9.7097 9.7637 9.7637 10.3395 10.3395 10.6763 10.6763 10.7950 10.7950 11.0984 11.0984 11.5712 11.5712 11.6913 11.6913 12.2500 12.2500 12.3050 12.3050 12.5360 12.5360 12.6366 12.6366 12.7467 12.7467 12.9426 12.9426 13.1404 13.1404 13.3157 13.3157 13.5336 13.5336 13.6688 13.6688 14.5659 14.5659 15.0864 15.0864 17.5642 17.5642 18.3775 18.3775 18.5515 18.5515 18.8852 18.8852 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2473 ( 3280 PWs) bands (ev): -19.6982 -19.6982 -2.6224 -2.6224 -1.5319 -1.5319 -1.4933 -1.4933 6.9390 6.9390 7.5060 7.5060 8.9061 8.9061 8.9867 8.9867 9.2280 9.2280 9.4867 9.4867 9.5684 9.5684 9.6945 9.6945 9.9764 9.9764 10.0916 10.0916 10.3277 10.3277 10.4533 10.4533 10.5612 10.5612 10.9957 10.9957 11.2548 11.2548 11.6292 11.6292 11.7638 11.7638 12.0090 12.0090 12.2919 12.2919 12.7602 12.7602 12.8953 12.8953 13.0823 13.0823 13.3302 13.3302 13.4689 13.4689 13.6754 13.6754 14.0196 14.0196 14.5189 14.5189 14.8080 14.8080 17.2978 17.2978 17.7028 17.7028 18.3692 18.3692 18.8073 18.8073 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4947 ( 3284 PWs) bands (ev): -19.6961 -19.6961 -2.6312 -2.6312 -1.5341 -1.5341 -1.5131 -1.5131 7.6344 7.6344 7.7636 7.7636 8.7300 8.7300 8.7881 8.7881 8.9753 8.9753 9.4651 9.4651 9.5736 9.5736 9.6559 9.6559 9.8216 9.8216 10.2276 10.2276 10.3138 10.3138 10.6305 10.6305 10.9192 10.9192 11.1165 11.1165 11.2457 11.2457 11.5843 11.5843 11.7367 11.7367 11.9925 11.9925 12.1665 12.1665 12.8082 12.8082 12.9062 12.9062 13.0542 13.0542 13.2436 13.2436 13.4562 13.4562 13.8211 13.8211 13.9565 13.9565 14.4323 14.4323 15.3418 15.3418 15.6925 15.6925 16.3298 16.3298 17.5225 17.5225 19.1896 19.1896 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 0.6863 0.6863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4430 ev ! total energy = -396.29020673 Ry Harris-Foulkes estimate = -396.29020673 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 34.53179743 Ry hartree contribution = 43.36100265 Ry xc contribution = -137.05294135 Ry ewald contribution = -337.12987647 Ry smearing contrib. (-TS) = -0.00018898 Ry convergence has been achieved in 12 iterations Writing output data file SrPt5.save init_run : 1.13s CPU 1.25s WALL ( 1 calls) electrons : 29.96s CPU 30.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.79s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 23.51s CPU 23.92s WALL ( 12 calls) sum_band : 4.84s CPU 4.91s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.54s CPU 1.59s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 375 calls) cegterg : 22.46s CPU 22.76s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.20s WALL ( 180 calls) addusdens : 1.06s CPU 1.07s WALL ( 12 calls) Called by *egterg: h_psi : 12.69s CPU 13.02s WALL ( 720 calls) s_psi : 1.43s CPU 1.37s WALL ( 720 calls) g_psi : 0.02s CPU 0.03s WALL ( 525 calls) cdiaghg : 6.88s CPU 6.96s WALL ( 705 calls) cegterg:over : 0.76s CPU 0.80s WALL ( 525 calls) cegterg:upda : 0.64s CPU 0.56s WALL ( 525 calls) cegterg:last : 0.19s CPU 0.20s WALL ( 180 calls) cdiaghg:chol : 0.45s CPU 0.41s WALL ( 705 calls) cdiaghg:inve : 0.29s CPU 0.28s WALL ( 705 calls) cdiaghg:para : 0.52s CPU 0.49s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 9.76s CPU 9.98s WALL ( 720 calls) h_psi:vnl : 2.91s CPU 3.00s WALL ( 720 calls) add_vuspsi : 1.68s CPU 1.67s WALL ( 720 calls) General routines calbec : 1.63s CPU 1.78s WALL ( 900 calls) fft : 0.18s CPU 0.16s WALL ( 387 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 10.18s CPU 10.47s WALL ( 174536 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 4.29s CPU 4.29s WALL ( 175023 calls) PWSCF : 33.71s CPU 35.26s WALL This run was terminated on: 21: 7:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=