Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 22 6 2111 920 134 Max 40 23 7 2114 951 143 Sum 2839 1639 451 152055 67399 9807 bravais-lattice index = 14 lattice parameter (alat) = 11.2439 a.u. unit-cell volume = 1545.5451 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.243870 celldm(2)= 1.000000 celldm(3)= 1.255462 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 1.255462 ) 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 0.796519 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 PseudoPot. # 4 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) Ta 13.00 180.94790 Ta( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 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 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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2655065), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2655065), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2655065), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2655065), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2655065), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 152055 G-vectors FFT dimensions: ( 72, 72, 81) Smooth grid: 67399 G-vectors FFT dimensions: ( 50, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 240, 144) NL pseudopotentials 0.61 Mb ( 120, 333) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2114) G-vector shells 0.01 Mb ( 1058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 240, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.46 Mb ( 333, 2, 144) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 119.93962, renormalised to 120.00000 Starting wfc are 158 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 78.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 16.2 secs total energy = -828.47953829 Ry Harris-Foulkes estimate = -834.54040898 Ry estimated scf accuracy < 7.61519013 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-03, avg # of iterations = 4.9 total cpu time spent up to now is 26.7 secs total energy = -820.39591705 Ry Harris-Foulkes estimate = -842.55904649 Ry estimated scf accuracy < 83.07134810 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-03, avg # of iterations = 4.1 total cpu time spent up to now is 35.5 secs total energy = -832.44238943 Ry Harris-Foulkes estimate = -834.65588550 Ry estimated scf accuracy < 8.19302827 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.1 secs total energy = -832.68249075 Ry Harris-Foulkes estimate = -832.99821667 Ry estimated scf accuracy < 2.16409217 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 4.6 total cpu time spent up to now is 47.6 secs total energy = -833.21135379 Ry Harris-Foulkes estimate = -833.28921291 Ry estimated scf accuracy < 0.74834580 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 52.2 secs total energy = -833.08229725 Ry Harris-Foulkes estimate = -833.22386350 Ry estimated scf accuracy < 0.57837375 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 4.1 total cpu time spent up to now is 59.1 secs total energy = -833.12303283 Ry Harris-Foulkes estimate = -833.28020618 Ry estimated scf accuracy < 0.95997182 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-04, avg # of iterations = 1.1 total cpu time spent up to now is 63.5 secs total energy = -833.03904979 Ry Harris-Foulkes estimate = -833.14288951 Ry estimated scf accuracy < 0.43561820 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 4.2 total cpu time spent up to now is 69.6 secs total energy = -833.10195253 Ry Harris-Foulkes estimate = -833.10712582 Ry estimated scf accuracy < 0.01312695 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 8.3 total cpu time spent up to now is 81.7 secs total energy = -833.10571550 Ry Harris-Foulkes estimate = -833.10864613 Ry estimated scf accuracy < 0.01073063 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 85.9 secs total energy = -833.10581180 Ry Harris-Foulkes estimate = -833.10640847 Ry estimated scf accuracy < 0.00154928 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 5.2 total cpu time spent up to now is 94.7 secs total energy = -833.10661652 Ry Harris-Foulkes estimate = -833.10715042 Ry estimated scf accuracy < 0.00168676 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.6 total cpu time spent up to now is 99.2 secs total energy = -833.10669751 Ry Harris-Foulkes estimate = -833.10676319 Ry estimated scf accuracy < 0.00021028 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 4.1 total cpu time spent up to now is 106.9 secs total energy = -833.10688241 Ry Harris-Foulkes estimate = -833.10690816 Ry estimated scf accuracy < 0.00027095 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.0 secs total energy = -833.10680896 Ry Harris-Foulkes estimate = -833.10688452 Ry estimated scf accuracy < 0.00019127 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 4.0 total cpu time spent up to now is 117.6 secs total energy = -833.10685313 Ry Harris-Foulkes estimate = -833.10685978 Ry estimated scf accuracy < 0.00001927 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 122.8 secs total energy = -833.10685536 Ry Harris-Foulkes estimate = -833.10685576 Ry estimated scf accuracy < 0.00000139 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 4.2 total cpu time spent up to now is 130.0 secs total energy = -833.10685679 Ry Harris-Foulkes estimate = -833.10685673 Ry estimated scf accuracy < 0.00000041 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 1.7 total cpu time spent up to now is 134.5 secs total energy = -833.10685662 Ry Harris-Foulkes estimate = -833.10685680 Ry estimated scf accuracy < 0.00000064 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 1.7 total cpu time spent up to now is 139.0 secs total energy = -833.10685663 Ry Harris-Foulkes estimate = -833.10685665 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.3 total cpu time spent up to now is 145.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8407 PWs) bands (ev): -58.6276 -58.6276 -58.6272 -58.6272 -31.4307 -31.4307 -31.4244 -31.4244 -22.7047 -22.7047 -22.6968 -22.6968 -22.6740 -22.6740 -22.6645 -22.6645 -19.7880 -19.7880 -16.1849 -16.1849 -15.9071 -15.9071 -15.8636 -15.8636 -7.8875 -7.8875 -7.5119 -7.5119 -7.4386 -7.4386 -7.1449 -7.1449 -6.9126 -6.9126 -6.8152 -6.8152 -6.1957 -6.1957 -6.1040 -6.1040 -6.0816 -6.0816 -2.9072 -2.9072 -2.6591 -2.6591 -2.6068 -2.6068 -2.0448 -2.0448 -1.4266 -1.4266 -1.4131 -1.4131 -1.0860 -1.0860 -0.8233 -0.8233 -0.7358 -0.7358 -0.6298 -0.6298 -0.4245 -0.4245 -0.3877 -0.3877 4.6945 4.6945 5.1571 5.1571 5.2822 5.2822 5.7797 5.7797 6.1717 6.1717 6.2722 6.2722 6.7384 6.7384 6.9499 6.9499 7.0273 7.0273 7.3018 7.3018 7.3763 7.3763 7.4687 7.4687 7.6577 7.6577 7.8180 7.8180 7.9000 7.9000 8.2496 8.2496 8.4233 8.4233 8.4247 8.4247 8.9655 8.9655 9.1162 9.1162 9.1223 9.1223 9.1983 9.1983 9.2335 9.2335 9.2813 9.2813 9.4110 9.4110 9.5031 9.5031 9.5213 9.5213 11.5905 11.5905 11.6315 11.6315 11.9625 11.9625 13.4845 13.4845 13.5635 13.5635 13.9432 13.9432 13.9531 13.9531 13.9581 13.9581 14.6506 14.6506 15.4945 15.4945 15.5000 15.5000 15.9039 15.9039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2655 ( 8449 PWs) bands (ev): -58.6276 -58.6276 -58.6273 -58.6273 -31.4307 -31.4307 -31.4244 -31.4244 -22.7048 -22.7048 -22.6967 -22.6967 -22.6740 -22.6740 -22.6648 -22.6648 -19.7878 -19.7878 -16.1852 -16.1852 -15.9080 -15.9080 -15.8623 -15.8623 -7.9350 -7.9350 -7.5250 -7.5250 -7.4547 -7.4547 -7.0415 -7.0415 -6.8390 -6.8390 -6.7707 -6.7707 -6.2686 -6.2686 -6.1610 -6.1610 -6.1148 -6.1148 -2.9573 -2.9573 -2.6330 -2.6330 -2.5779 -2.5779 -2.0376 -2.0376 -1.3878 -1.3878 -1.3818 -1.3818 -1.1472 -1.1472 -1.0274 -1.0274 -0.6890 -0.6890 -0.5431 -0.5431 -0.3859 -0.3859 -0.3386 -0.3386 4.5764 4.5764 5.0402 5.0402 5.1362 5.1362 5.9371 5.9371 6.1998 6.1998 6.3140 6.3140 6.9667 6.9667 7.1122 7.1122 7.2666 7.2666 7.4973 7.4973 7.5525 7.5525 7.5709 7.5709 7.8967 7.8967 7.9129 7.9129 7.9251 7.9251 8.0204 8.0204 8.1297 8.1297 8.1996 8.1996 8.6386 8.6386 8.8958 8.8958 8.9708 8.9708 9.0448 9.0448 9.1056 9.1056 9.1504 9.1504 9.4532 9.4532 9.4756 9.4756 9.4809 9.4809 11.8766 11.8766 11.9015 11.9015 12.2371 12.2371 13.2805 13.2805 13.3607 13.3607 13.7271 13.7271 14.4718 14.4718 14.4799 14.4799 15.0660 15.0660 15.2259 15.2259 15.2291 15.2291 15.7037 15.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8405 PWs) bands (ev): -58.6275 -58.6275 -58.6273 -58.6273 -31.4299 -31.4299 -31.4252 -31.4252 -22.7035 -22.7035 -22.6956 -22.6956 -22.6752 -22.6752 -22.6662 -22.6662 -19.7869 -19.7869 -16.1791 -16.1791 -15.9038 -15.9038 -15.8683 -15.8683 -7.8967 -7.8967 -7.5843 -7.5843 -7.4802 -7.4802 -7.0575 -7.0575 -6.8985 -6.8985 -6.8443 -6.8443 -6.2619 -6.2619 -6.1486 -6.1486 -6.1150 -6.1150 -2.8363 -2.8363 -2.5645 -2.5645 -2.5364 -2.5364 -2.0647 -2.0647 -1.3871 -1.3871 -1.3477 -1.3477 -0.9458 -0.9458 -0.7762 -0.7762 -0.6079 -0.6079 -0.5468 -0.5468 -0.4527 -0.4527 -0.3668 -0.3668 4.6442 4.6442 5.0002 5.0002 5.1350 5.1350 5.6769 5.6769 5.8900 5.8900 6.2700 6.2700 6.8616 6.8616 7.0342 7.0342 7.1348 7.1348 7.1772 7.1772 7.4331 7.4331 7.5428 7.5428 7.7285 7.7285 7.7796 7.7796 7.8285 7.8285 8.0358 8.0358 8.3487 8.3487 8.4056 8.4056 8.6562 8.6562 8.7312 8.7312 8.7435 8.7435 8.8808 8.8808 9.0567 9.0567 9.1077 9.1077 9.1923 9.1923 9.2672 9.2672 9.4043 9.4043 11.8966 11.8966 12.1388 12.1388 12.4353 12.4353 13.3777 13.3777 13.4502 13.4502 13.8223 13.8223 14.5462 14.5462 14.5854 14.5854 15.3201 15.3201 15.6198 15.6198 15.8436 15.8436 16.3034 16.3034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2655 ( 8398 PWs) bands (ev): -58.6275 -58.6275 -58.6273 -58.6273 -31.4299 -31.4299 -31.4252 -31.4252 -22.7036 -22.7036 -22.6956 -22.6956 -22.6752 -22.6752 -22.6663 -22.6663 -19.7867 -19.7867 -16.1797 -16.1797 -15.9030 -15.9030 -15.8681 -15.8681 -7.9112 -7.9112 -7.5709 -7.5709 -7.4764 -7.4764 -7.0608 -7.0608 -6.9132 -6.9132 -6.8514 -6.8514 -6.2283 -6.2283 -6.1450 -6.1450 -6.1159 -6.1159 -2.8593 -2.8593 -2.5579 -2.5579 -2.5184 -2.5184 -2.0786 -2.0786 -1.3813 -1.3813 -1.3350 -1.3350 -1.0053 -1.0053 -0.8874 -0.8874 -0.5982 -0.5982 -0.5295 -0.5295 -0.3991 -0.3991 -0.3505 -0.3505 4.7403 4.7403 5.1037 5.1037 5.2245 5.2245 5.8488 5.8488 6.0309 6.0309 6.3166 6.3166 6.8226 6.8226 6.9761 6.9761 7.0589 7.0589 7.2190 7.2190 7.2491 7.2491 7.3656 7.3656 7.6129 7.6129 7.7749 7.7749 7.8911 7.8911 7.9665 7.9665 7.9750 7.9750 8.0399 8.0399 8.5537 8.5537 8.6540 8.6540 8.9189 8.9189 8.9922 8.9922 9.1558 9.1558 9.2412 9.2412 9.3285 9.3285 9.4092 9.4092 9.5119 9.5119 11.8035 11.8035 12.4199 12.4199 12.6895 12.6895 13.2462 13.2462 13.3781 13.3781 13.7281 13.7281 14.8984 14.8984 14.9583 14.9583 15.4883 15.4883 15.5759 15.5759 15.6445 15.6445 15.8818 15.8818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8430 PWs) bands (ev): -58.6275 -58.6275 -58.6273 -58.6273 -31.4286 -31.4286 -31.4266 -31.4266 -22.7029 -22.7029 -22.6929 -22.6929 -22.6780 -22.6780 -22.6674 -22.6674 -19.7858 -19.7858 -16.1734 -16.1734 -15.8970 -15.8970 -15.8763 -15.8763 -7.8982 -7.8982 -7.6357 -7.6357 -7.4961 -7.4961 -7.0291 -7.0291 -6.9309 -6.9309 -6.8676 -6.8676 -6.3837 -6.3837 -6.1400 -6.1400 -6.0790 -6.0790 -2.7693 -2.7693 -2.4797 -2.4797 -2.4417 -2.4417 -2.1201 -2.1201 -1.3785 -1.3785 -1.2714 -1.2714 -0.8116 -0.8116 -0.6854 -0.6854 -0.5470 -0.5470 -0.5121 -0.5121 -0.3684 -0.3684 -0.3576 -0.3576 4.6627 4.6627 5.0341 5.0341 5.0928 5.0928 5.3687 5.3687 6.1502 6.1502 6.2967 6.2967 6.3928 6.3928 6.7373 6.7373 6.9603 6.9603 7.1201 7.1201 7.2138 7.2138 7.4809 7.4809 7.6994 7.6994 7.8102 7.8102 8.0089 8.0089 8.0737 8.0737 8.1262 8.1262 8.1672 8.1672 8.5097 8.5097 8.6056 8.6056 8.6612 8.6612 8.6627 8.6627 8.8360 8.8360 8.8695 8.8695 9.0182 9.0182 9.4129 9.4129 9.4209 9.4209 12.2030 12.2030 12.8303 12.8303 13.0508 13.0508 13.1384 13.1384 13.1601 13.1601 13.5174 13.5174 15.3291 15.3291 15.4359 15.4359 15.7595 15.7595 15.8336 15.8336 16.0301 16.0301 16.1641 16.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2655 ( 8404 PWs) bands (ev): -58.6274 -58.6274 -58.6273 -58.6273 -31.4286 -31.4286 -31.4265 -31.4265 -22.7030 -22.7030 -22.6929 -22.6929 -22.6780 -22.6780 -22.6673 -22.6673 -19.7857 -19.7857 -16.1743 -16.1743 -15.8950 -15.8950 -15.8770 -15.8770 -7.8914 -7.8914 -7.6767 -7.6767 -7.4903 -7.4903 -7.0414 -7.0414 -6.8990 -6.8990 -6.8598 -6.8598 -6.3323 -6.3323 -6.1494 -6.1494 -6.1110 -6.1110 -2.7590 -2.7590 -2.5061 -2.5061 -2.4199 -2.4199 -2.1326 -2.1326 -1.3588 -1.3588 -1.2696 -1.2696 -0.8498 -0.8498 -0.7040 -0.7040 -0.5986 -0.5986 -0.4699 -0.4699 -0.3919 -0.3919 -0.3600 -0.3600 4.7824 4.7824 4.9528 4.9528 5.1617 5.1617 5.5519 5.5519 6.2943 6.2943 6.4245 6.4245 6.4423 6.4423 6.7527 6.7527 6.9470 6.9470 7.0425 7.0425 7.1891 7.1891 7.4365 7.4365 7.5387 7.5387 7.7649 7.7649 7.8371 7.8371 7.8542 7.8542 8.1092 8.1092 8.1650 8.1650 8.3743 8.3743 8.4790 8.4790 8.6345 8.6345 8.7855 8.7855 8.9467 8.9467 9.0212 9.0212 9.2059 9.2059 9.3614 9.3614 9.4127 9.4127 11.9536 11.9536 12.8809 12.8809 13.0810 13.0810 13.1098 13.1098 13.3407 13.3407 13.5963 13.5963 15.5533 15.5533 15.5782 15.5782 15.7448 15.7448 15.8436 15.8436 16.0000 16.0000 16.1182 16.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8418 PWs) bands (ev): -58.6275 -58.6275 -58.6274 -58.6274 -31.4286 -31.4286 -31.4265 -31.4265 -22.7033 -22.7033 -22.6920 -22.6920 -22.6788 -22.6788 -22.6671 -22.6671 -19.7858 -19.7858 -16.1735 -16.1735 -15.8955 -15.8955 -15.8777 -15.8777 -7.8592 -7.8592 -7.6907 -7.6907 -7.4712 -7.4712 -7.0447 -7.0447 -6.9363 -6.9363 -6.9115 -6.9115 -6.2503 -6.2503 -6.1904 -6.1904 -6.1013 -6.1013 -2.7670 -2.7670 -2.4631 -2.4631 -2.4572 -2.4572 -2.1197 -2.1197 -1.3775 -1.3775 -1.2848 -1.2848 -0.8001 -0.8001 -0.7083 -0.7083 -0.5281 -0.5281 -0.4896 -0.4896 -0.4135 -0.4135 -0.3608 -0.3608 4.7939 4.7939 4.9784 4.9784 5.1754 5.1754 5.6238 5.6238 5.7572 5.7572 6.3111 6.3111 6.5174 6.5174 6.8017 6.8017 6.9712 6.9712 7.0243 7.0243 7.2369 7.2369 7.3525 7.3525 7.5545 7.5545 7.6913 7.6913 7.9048 7.9048 7.9481 7.9481 8.1726 8.1726 8.2405 8.2405 8.3874 8.3874 8.5246 8.5246 8.6615 8.6615 8.7736 8.7736 8.9726 8.9726 9.0051 9.0051 9.2477 9.2477 9.2997 9.2997 9.5051 9.5051 12.4046 12.4046 12.5895 12.5895 12.9818 12.9818 13.1305 13.1305 13.2745 13.2745 13.5869 13.5869 15.2546 15.2546 15.6055 15.6055 15.6256 15.6256 15.7545 15.7545 15.8189 15.8189 16.2568 16.2568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2655 ( 8400 PWs) bands (ev): -58.6274 -58.6274 -58.6273 -58.6273 -31.4286 -31.4286 -31.4265 -31.4265 -22.7034 -22.7034 -22.6920 -22.6920 -22.6787 -22.6787 -22.6670 -22.6670 -19.7857 -19.7857 -16.1744 -16.1744 -15.8942 -15.8942 -15.8777 -15.8777 -7.8801 -7.8801 -7.7136 -7.7136 -7.4769 -7.4769 -6.9944 -6.9944 -6.9214 -6.9214 -6.8645 -6.8645 -6.2485 -6.2485 -6.2314 -6.2314 -6.1254 -6.1254 -2.7607 -2.7607 -2.4859 -2.4859 -2.4396 -2.4396 -2.1200 -2.1200 -1.3481 -1.3481 -1.2758 -1.2758 -0.8371 -0.8371 -0.7377 -0.7377 -0.5577 -0.5577 -0.4741 -0.4741 -0.4235 -0.4235 -0.3558 -0.3558 4.7381 4.7381 4.9406 4.9406 5.1536 5.1536 5.7175 5.7175 5.9855 5.9855 6.4152 6.4152 6.5466 6.5466 6.9144 6.9144 6.9669 6.9669 7.0576 7.0576 7.2602 7.2602 7.3336 7.3336 7.5040 7.5040 7.6376 7.6376 7.8637 7.8637 8.0810 8.0810 8.1706 8.1706 8.2017 8.2017 8.4416 8.4416 8.6036 8.6036 8.6390 8.6390 8.7547 8.7547 8.8034 8.8034 8.8806 8.8806 9.1431 9.1431 9.1906 9.1906 9.3936 9.3936 12.2747 12.2747 12.4994 12.4994 13.0033 13.0033 13.1935 13.1935 13.4122 13.4122 13.6538 13.6538 15.5290 15.5290 15.6784 15.6784 15.8343 15.8343 15.8920 15.8920 15.9946 15.9946 16.1820 16.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2655 ( 8398 PWs) bands (ev): -58.6275 -58.6275 -58.6273 -58.6273 -31.4299 -31.4299 -31.4252 -31.4252 -22.7035 -22.7035 -22.6956 -22.6956 -22.6751 -22.6751 -22.6664 -22.6664 -19.7867 -19.7867 -16.1797 -16.1797 -15.9034 -15.9034 -15.8678 -15.8678 -7.9274 -7.9274 -7.5755 -7.5755 -7.4867 -7.4867 -7.0105 -7.0105 -6.8918 -6.8918 -6.8207 -6.8207 -6.2920 -6.2920 -6.1425 -6.1425 -6.1389 -6.1389 -2.8578 -2.8578 -2.5704 -2.5704 -2.5041 -2.5041 -2.0715 -2.0715 -1.3669 -1.3669 -1.3303 -1.3303 -0.9920 -0.9920 -0.8944 -0.8944 -0.5930 -0.5930 -0.5313 -0.5313 -0.4106 -0.4106 -0.3452 -0.3452 4.6281 4.6281 5.0280 5.0280 5.1189 5.1189 5.8653 5.8653 6.0589 6.0589 6.3014 6.3014 6.9481 6.9481 7.0888 7.0888 7.1633 7.1633 7.2302 7.2302 7.3273 7.3273 7.4530 7.4530 7.5098 7.5098 7.7262 7.7262 7.9202 7.9202 8.0172 8.0172 8.2652 8.2652 8.3740 8.3740 8.5262 8.5262 8.6795 8.6795 8.7387 8.7387 8.7505 8.7505 9.0138 9.0138 9.0954 9.0954 9.1962 9.1962 9.3112 9.3112 9.4779 9.4779 12.0792 12.0792 12.2256 12.2256 12.5168 12.5168 13.2876 13.2876 13.3956 13.3956 13.7318 13.7318 14.9266 14.9266 15.0378 15.0378 15.3304 15.3304 15.7282 15.7282 15.8114 15.8114 15.9510 15.9510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4724 ev ! total energy = -833.10685666 Ry Harris-Foulkes estimate = -833.10685666 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -172.52444231 Ry hartree contribution = 155.89193789 Ry xc contribution = -228.53892955 Ry ewald contribution = -587.93542269 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Ba3SrTa2O9.save init_run : 2.15s CPU 2.31s WALL ( 1 calls) electrons : 134.64s CPU 136.04s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.66s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 114.74s CPU 115.88s WALL ( 21 calls) sum_band : 16.50s CPU 16.68s WALL ( 21 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 22 calls) v_h : 0.01s CPU 0.02s WALL ( 22 calls) v_xc : 0.18s CPU 0.19s WALL ( 22 calls) newd : 3.04s CPU 3.07s WALL ( 22 calls) mix_rho : 0.15s CPU 0.14s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 387 calls) cegterg : 112.83s CPU 113.82s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.70s WALL ( 189 calls) addusdens : 1.98s CPU 1.99s WALL ( 21 calls) Called by *egterg: h_psi : 58.90s CPU 59.82s WALL ( 846 calls) s_psi : 5.33s CPU 5.32s WALL ( 846 calls) g_psi : 0.06s CPU 0.07s WALL ( 648 calls) cdiaghg : 39.31s CPU 39.40s WALL ( 837 calls) cegterg:over : 4.65s CPU 4.60s WALL ( 648 calls) cegterg:upda : 2.55s CPU 2.60s WALL ( 648 calls) cegterg:last : 1.00s CPU 0.99s WALL ( 189 calls) cdiaghg:chol : 1.48s CPU 1.55s WALL ( 837 calls) cdiaghg:inve : 1.28s CPU 1.25s WALL ( 837 calls) cdiaghg:para : 2.68s CPU 2.69s WALL ( 1674 calls) Called by h_psi: h_psi:vloc : 48.88s CPU 49.70s WALL ( 846 calls) h_psi:vnl : 9.94s CPU 10.00s WALL ( 846 calls) add_vuspsi : 4.97s CPU 4.97s WALL ( 846 calls) General routines calbec : 6.82s CPU 6.92s WALL ( 1035 calls) fft : 0.50s CPU 0.52s WALL ( 666 calls) ffts : 0.06s CPU 0.06s WALL ( 172 calls) fftw : 56.24s CPU 57.22s WALL ( 338716 calls) interpolate : 0.22s CPU 0.21s WALL ( 172 calls) Parallel routines fft_scatter : 41.19s CPU 42.31s WALL ( 339554 calls) PWSCF : 2m23.25s CPU 2m29.55s WALL This run was terminated on: 22:49: 2 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=