Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:53:23 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 57 16 3664 1694 254 Max 96 58 17 3667 1711 256 Sum 3427 2053 583 131955 61239 9185 bravais-lattice index = 14 lattice parameter (alat) = 11.5184 a.u. unit-cell volume = 1080.5835 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 11.518372 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 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. # 2 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. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 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 O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) W 14.00 183.84000 W( 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= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 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 = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 131955 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 436, 96) NL pseudopotentials 0.74 Mb ( 218, 223) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3667) G-vector shells 0.01 Mb ( 770) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 436, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.65 Mb ( 223, 2, 96) 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 79.94830, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 15.3 secs total energy = -539.73479429 Ry Harris-Foulkes estimate = -542.63270626 Ry estimated scf accuracy < 3.75692778 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.6 total cpu time spent up to now is 25.8 secs total energy = -539.28879636 Ry Harris-Foulkes estimate = -543.62111759 Ry estimated scf accuracy < 11.00410561 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.2 total cpu time spent up to now is 34.9 secs total energy = -541.71921175 Ry Harris-Foulkes estimate = -541.80120377 Ry estimated scf accuracy < 0.30160714 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 2.2 total cpu time spent up to now is 41.1 secs total energy = -541.71468504 Ry Harris-Foulkes estimate = -541.74591385 Ry estimated scf accuracy < 0.09885181 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.9 total cpu time spent up to now is 48.1 secs total energy = -541.71787567 Ry Harris-Foulkes estimate = -541.72332334 Ry estimated scf accuracy < 0.01350701 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 6.6 total cpu time spent up to now is 60.0 secs total energy = -541.72402159 Ry Harris-Foulkes estimate = -541.72454802 Ry estimated scf accuracy < 0.00200354 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 1.2 total cpu time spent up to now is 65.5 secs total energy = -541.72357691 Ry Harris-Foulkes estimate = -541.72408966 Ry estimated scf accuracy < 0.00091167 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.9 total cpu time spent up to now is 74.0 secs total energy = -541.72400099 Ry Harris-Foulkes estimate = -541.72411184 Ry estimated scf accuracy < 0.00037229 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 79.5 secs total energy = -541.72395399 Ry Harris-Foulkes estimate = -541.72401331 Ry estimated scf accuracy < 0.00015266 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 4.0 total cpu time spent up to now is 87.3 secs total energy = -541.72401347 Ry Harris-Foulkes estimate = -541.72401383 Ry estimated scf accuracy < 0.00000811 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 4.2 total cpu time spent up to now is 94.7 secs total energy = -541.72401192 Ry Harris-Foulkes estimate = -541.72401495 Ry estimated scf accuracy < 0.00000840 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.7 total cpu time spent up to now is 100.8 secs total energy = -541.72401176 Ry Harris-Foulkes estimate = -541.72401244 Ry estimated scf accuracy < 0.00000206 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 4.3 total cpu time spent up to now is 108.5 secs total energy = -541.72401260 Ry Harris-Foulkes estimate = -541.72401262 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-11, avg # of iterations = 4.8 total cpu time spent up to now is 117.7 secs total energy = -541.72401264 Ry Harris-Foulkes estimate = -541.72401265 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-11, avg # of iterations = 1.0 total cpu time spent up to now is 123.2 secs total energy = -541.72401262 Ry Harris-Foulkes estimate = -541.72401264 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 129.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -62.5103 -62.5103 -34.3277 -34.3277 -25.1298 -25.1298 -25.1298 -25.1298 -16.6757 -16.6757 -16.5793 -16.5793 -14.9700 -14.9700 -7.6375 -7.6375 -7.2543 -7.2543 -7.2543 -7.2543 -6.1157 -6.1157 -5.4175 -5.4175 -5.4175 -5.4175 -3.4281 -3.4281 -3.2517 -3.2517 -1.5281 -1.5281 -1.5281 -1.5281 -1.4898 -1.4898 -1.2628 -1.2628 -1.2628 -1.2628 0.5285 0.5285 0.5285 0.5285 5.0231 5.0231 5.0231 5.0231 5.0862 5.0862 5.2081 5.2081 5.2081 5.2081 6.4377 6.4377 7.8753 7.8753 8.3071 8.3071 8.3071 8.3071 8.6594 8.6594 8.6594 8.6594 8.6746 8.6746 9.4380 9.4380 10.0729 10.0729 10.0910 10.0910 10.0910 10.0910 10.1818 10.1818 10.1818 10.1818 13.6334 13.6334 13.6334 13.6334 13.8316 13.8316 13.8316 13.8316 13.8601 13.8601 14.7051 14.7051 15.4239 15.4240 15.4473 15.4473 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 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 0.2449 ( 7652 PWs) bands (ev): -62.5103 -62.5103 -34.3277 -34.3277 -25.1299 -25.1299 -25.1298 -25.1298 -16.6626 -16.6626 -16.5860 -16.5860 -14.9752 -14.9752 -7.7125 -7.7125 -7.2874 -7.2874 -7.2807 -7.2807 -6.0611 -6.0611 -5.3860 -5.3860 -5.3711 -5.3711 -3.3476 -3.3476 -3.2266 -3.2266 -1.6503 -1.6503 -1.4789 -1.4789 -1.3562 -1.3562 -1.2691 -1.2691 -1.1728 -1.1728 0.3509 0.3509 0.3992 0.3992 4.9777 4.9777 5.0730 5.0730 5.0745 5.0745 5.3587 5.3587 5.4289 5.4289 6.7242 6.7242 7.7268 7.7268 8.1049 8.1049 8.2505 8.2505 8.4865 8.4865 8.4896 8.4896 8.7065 8.7065 9.2129 9.2129 9.8515 9.8515 9.8773 9.8773 9.9832 9.9832 10.0062 10.0062 10.0284 10.0284 13.8610 13.8610 13.8769 13.8769 13.9056 13.9056 14.1981 14.1981 14.1994 14.1994 15.1589 15.1589 15.5144 15.5144 15.6499 15.6645 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 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 0.4899 ( 7627 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6333 -16.6333 -16.6049 -16.6049 -14.9835 -14.9835 -7.8309 -7.8309 -7.3368 -7.3368 -7.3214 -7.3214 -5.9740 -5.9740 -5.3203 -5.3203 -5.2969 -5.2969 -3.2624 -3.2624 -3.1521 -3.1521 -1.8421 -1.8421 -1.4426 -1.4426 -1.2267 -1.2267 -1.1492 -1.1492 -1.0205 -1.0205 0.0901 0.0901 0.1975 0.1975 4.7900 4.7900 5.0025 5.0025 5.0307 5.0307 5.8528 5.8528 6.0249 6.0249 7.2388 7.2388 7.3481 7.3481 7.8001 7.8001 8.1105 8.1105 8.2296 8.2296 8.2599 8.2599 8.7824 8.7824 8.8507 8.8507 9.2819 9.2819 9.3186 9.3186 9.8367 9.8367 9.8731 9.8731 9.9252 9.9252 14.3112 14.3112 14.3370 14.3370 14.5615 14.5615 14.9730 14.9730 15.0007 15.0007 15.4090 15.4090 15.5200 15.5200 15.6217 15.6217 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 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 0.2309-0.0816 ( 7652 PWs) bands (ev): -62.5103 -62.5103 -34.3277 -34.3277 -25.1299 -25.1299 -25.1298 -25.1298 -16.6626 -16.6626 -16.5860 -16.5860 -14.9752 -14.9752 -7.7125 -7.7125 -7.2874 -7.2874 -7.2807 -7.2807 -6.0611 -6.0611 -5.3860 -5.3860 -5.3711 -5.3711 -3.3476 -3.3476 -3.2266 -3.2266 -1.6503 -1.6503 -1.4789 -1.4789 -1.3562 -1.3562 -1.2691 -1.2691 -1.1728 -1.1728 0.3509 0.3509 0.3992 0.3992 4.9777 4.9777 5.0730 5.0730 5.0745 5.0745 5.3587 5.3587 5.4289 5.4289 6.7242 6.7242 7.7268 7.7268 8.1049 8.1049 8.2505 8.2505 8.4865 8.4865 8.4896 8.4896 8.7065 8.7065 9.2129 9.2129 9.8515 9.8515 9.8773 9.8773 9.9832 9.9832 10.0062 10.0062 10.0284 10.0284 13.8610 13.8610 13.8769 13.8769 13.9056 13.9056 14.1981 14.1981 14.1994 14.1994 15.1589 15.1589 15.5144 15.5144 15.6499 15.6499 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 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 0.2309 0.1633 ( 7623 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1298 -25.1298 -25.1298 -25.1298 -16.6591 -16.6591 -16.5873 -16.5873 -14.9773 -14.9773 -7.7219 -7.7219 -7.3013 -7.3013 -7.2506 -7.2506 -6.0863 -6.0863 -5.4795 -5.4795 -5.3105 -5.3105 -3.3165 -3.3165 -3.2155 -3.2155 -1.6486 -1.6486 -1.3927 -1.3927 -1.3745 -1.3745 -1.2172 -1.2172 -1.1991 -1.1991 0.2700 0.2700 0.4924 0.4924 4.9213 4.9213 5.0430 5.0430 5.0501 5.0501 5.1474 5.1474 5.5512 5.5512 6.8443 6.8443 7.7139 7.7139 8.1236 8.1236 8.1504 8.1504 8.4545 8.4545 8.5825 8.5825 8.5846 8.5846 8.9557 8.9557 9.8141 9.8141 9.8921 9.8921 9.9134 9.9134 10.0636 10.0636 10.2046 10.2046 13.5003 13.5003 14.0456 14.0456 14.2068 14.2068 14.2455 14.2455 14.2895 14.2895 15.2995 15.2996 15.4504 15.4504 15.8809 15.8810 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 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 0.2309 0.4082 ( 7639 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6379 -16.6379 -16.5993 -16.5993 -14.9853 -14.9853 -7.8035 -7.8035 -7.3086 -7.3086 -7.2794 -7.2794 -6.0459 -6.0459 -5.4528 -5.4528 -5.3345 -5.3345 -3.2170 -3.2170 -3.1680 -3.1680 -1.7344 -1.7344 -1.3458 -1.3458 -1.2313 -1.2313 -1.1526 -1.1526 -1.0657 -1.0657 0.1666 0.1666 0.3410 0.3410 4.7694 4.7694 4.9541 4.9541 5.0184 5.0184 5.3996 5.3996 5.7661 5.7661 6.9054 6.9054 7.5123 7.5123 7.8711 7.8711 8.0500 8.0500 8.2403 8.2403 8.4307 8.4307 8.6520 8.6520 8.9825 8.9825 9.5659 9.5659 9.7144 9.7144 9.7434 9.7434 9.9010 9.9010 9.9929 9.9929 13.5708 13.5708 14.3857 14.3857 14.6587 14.6587 14.8581 14.8581 14.8774 14.8774 15.5581 15.5581 15.7166 15.7166 15.9412 15.9412 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 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 0.2309-0.5715 ( 7631 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6200 -16.6200 -16.6137 -16.6137 -14.9881 -14.9881 -7.8467 -7.8467 -7.3290 -7.3290 -7.2877 -7.2877 -6.0087 -6.0087 -5.4059 -5.4059 -5.3347 -5.3347 -3.2012 -3.2012 -3.1368 -3.1368 -1.8106 -1.8106 -1.3420 -1.3420 -1.1894 -1.1894 -1.1125 -1.1125 -0.9998 -0.9998 0.1276 0.1276 0.2424 0.2424 4.7595 4.7595 4.8858 4.8858 5.0003 5.0003 5.5792 5.5792 5.9522 5.9522 7.0692 7.0692 7.3612 7.3612 7.7492 7.7492 7.9777 7.9777 8.2436 8.2436 8.2626 8.2626 8.6935 8.6935 8.9517 8.9517 9.3251 9.3251 9.6360 9.6360 9.7357 9.7357 9.7851 9.7851 9.8924 9.8924 14.0871 14.0871 14.5403 14.5403 14.6544 14.6544 15.1355 15.1355 15.2480 15.2480 15.3311 15.3311 15.6766 15.6766 15.8213 15.8213 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 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 0.2309-0.3266 ( 7652 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6452 -16.6452 -16.5955 -16.5955 -14.9818 -14.9818 -7.7888 -7.7888 -7.3302 -7.3302 -7.2709 -7.2709 -6.0364 -6.0364 -5.4215 -5.4215 -5.2929 -5.2929 -3.2553 -3.2553 -3.1927 -3.1927 -1.7546 -1.7546 -1.3773 -1.3773 -1.3170 -1.3170 -1.1573 -1.1573 -1.0982 -1.0982 0.1493 0.1493 0.3669 0.3669 4.8511 4.8511 4.9713 4.9713 5.0396 5.0396 5.3334 5.3334 5.9301 5.9301 7.0881 7.0881 7.5296 7.5296 7.8998 7.8998 8.0972 8.0972 8.2866 8.2866 8.4529 8.4529 8.6474 8.6474 8.9082 8.9082 9.2822 9.2822 9.8478 9.8478 9.8975 9.8975 9.9208 9.9208 10.0350 10.0350 14.0103 14.0103 14.1024 14.1024 14.2519 14.2519 14.5938 14.5938 14.7154 14.7154 15.5226 15.5226 15.6447 15.6447 15.8180 15.8180 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 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 0.4619-0.1633 ( 7627 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6333 -16.6333 -16.6049 -16.6049 -14.9835 -14.9835 -7.8309 -7.8309 -7.3368 -7.3368 -7.3214 -7.3214 -5.9740 -5.9740 -5.3203 -5.3203 -5.2969 -5.2969 -3.2624 -3.2624 -3.1521 -3.1521 -1.8421 -1.8421 -1.4426 -1.4426 -1.2267 -1.2267 -1.1492 -1.1492 -1.0205 -1.0205 0.0901 0.0901 0.1975 0.1975 4.7900 4.7900 5.0025 5.0025 5.0307 5.0307 5.8528 5.8528 6.0249 6.0249 7.2388 7.2388 7.3481 7.3481 7.8001 7.8001 8.1105 8.1105 8.2296 8.2296 8.2599 8.2599 8.7824 8.7824 8.8507 8.8507 9.2819 9.2819 9.3186 9.3186 9.8367 9.8367 9.8731 9.8731 9.9252 9.9252 14.3112 14.3112 14.3370 14.3370 14.5615 14.5615 14.9730 14.9730 15.0007 15.0007 15.4090 15.4090 15.5200 15.5200 15.6217 15.6217 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 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 0.4619 0.0816 ( 7639 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6379 -16.6379 -16.5993 -16.5993 -14.9853 -14.9853 -7.8035 -7.8035 -7.3086 -7.3086 -7.2794 -7.2794 -6.0459 -6.0459 -5.4528 -5.4528 -5.3345 -5.3345 -3.2170 -3.2170 -3.1680 -3.1680 -1.7344 -1.7344 -1.3458 -1.3458 -1.2313 -1.2313 -1.1526 -1.1526 -1.0657 -1.0657 0.1666 0.1666 0.3410 0.3410 4.7694 4.7694 4.9541 4.9541 5.0184 5.0184 5.3996 5.3996 5.7661 5.7661 6.9054 6.9054 7.5123 7.5123 7.8711 7.8711 8.0500 8.0500 8.2403 8.2403 8.4307 8.4307 8.6520 8.6520 8.9825 8.9825 9.5659 9.5659 9.7144 9.7144 9.7434 9.7434 9.9010 9.9010 9.9929 9.9929 13.5708 13.5708 14.3857 14.3857 14.6587 14.6587 14.8581 14.8581 14.8774 14.8774 15.5581 15.5581 15.7166 15.7166 15.9412 15.9412 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 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 0.4619 0.3266 ( 7660 PWs) bands (ev): -62.5103 -62.5103 -34.3277 -34.3277 -25.1301 -25.1301 -25.1299 -25.1299 -16.6319 -16.6319 -16.6002 -16.6002 -14.9912 -14.9912 -7.7975 -7.7975 -7.2545 -7.2545 -7.2447 -7.2447 -6.1248 -6.1248 -5.5703 -5.5703 -5.4494 -5.4494 -3.1509 -3.1509 -3.1408 -3.1408 -1.6297 -1.6297 -1.1776 -1.1776 -1.1535 -1.1535 -1.1263 -1.1263 -1.0952 -1.0952 0.2707 0.2707 0.4312 0.4312 4.6102 4.6102 4.9014 4.9014 4.9988 4.9988 5.1354 5.1354 5.4158 5.4158 6.4981 6.4981 7.5768 7.5768 7.8534 7.8534 7.9074 7.9074 8.1543 8.1543 8.6079 8.6079 8.6140 8.6140 9.4302 9.4302 9.4736 9.4736 9.4769 9.4769 9.8874 9.8874 10.0286 10.0286 10.2419 10.2419 12.9823 12.9823 14.7234 14.7234 15.0017 15.0017 15.0766 15.0766 15.0867 15.0867 15.2652 15.2652 16.0073 16.0073 16.3494 16.3494 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 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 0.4619-0.6532 ( 7638 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1299 -25.1299 -16.6226 -16.6226 -16.6074 -16.6074 -14.9928 -14.9928 -7.8288 -7.8288 -7.2778 -7.2778 -7.2396 -7.2396 -6.0908 -6.0908 -5.5007 -5.5007 -5.4952 -5.4952 -3.1490 -3.1490 -3.1167 -3.1167 -1.6847 -1.6847 -1.2019 -1.2019 -1.1288 -1.1288 -1.0984 -1.0984 -1.0287 -1.0287 0.3098 0.3098 0.3144 0.3144 4.6319 4.6319 4.8507 4.8507 4.9845 4.9845 5.2973 5.2973 5.4147 5.4147 6.5952 6.5952 7.5072 7.5072 7.7273 7.7273 7.8685 7.8685 8.1537 8.1537 8.5003 8.5003 8.6470 8.6470 9.3694 9.3694 9.4585 9.4585 9.5050 9.5050 9.9069 9.9069 9.9875 9.9875 10.0041 10.0041 13.2776 13.2776 14.7443 14.7443 15.1388 15.1388 15.2149 15.2149 15.2676 15.2676 15.2906 15.2906 16.0117 16.0117 16.0639 16.0639 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 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 0.4619-0.4082 ( 7631 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6200 -16.6200 -16.6137 -16.6137 -14.9881 -14.9881 -7.8467 -7.8467 -7.3290 -7.3290 -7.2877 -7.2877 -6.0087 -6.0087 -5.4059 -5.4059 -5.3347 -5.3347 -3.2012 -3.2012 -3.1368 -3.1368 -1.8106 -1.8106 -1.3420 -1.3420 -1.1894 -1.1894 -1.1125 -1.1125 -0.9998 -0.9998 0.1276 0.1276 0.2424 0.2424 4.7595 4.7595 4.8858 4.8858 5.0003 5.0003 5.5792 5.5792 5.9522 5.9522 7.0692 7.0692 7.3612 7.3612 7.7492 7.7492 7.9777 7.9777 8.2436 8.2436 8.2626 8.2626 8.6935 8.6935 8.9517 8.9517 9.3251 9.3251 9.6360 9.6360 9.7357 9.7357 9.7851 9.7851 9.8924 9.8924 14.0871 14.0871 14.5403 14.5403 14.6544 14.6544 15.1355 15.1355 15.2480 15.2480 15.3311 15.3311 15.6766 15.6766 15.8213 15.8213 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 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 = 0.2000 0.3464-0.2449 ( 7639 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6379 -16.6379 -16.5993 -16.5993 -14.9853 -14.9853 -7.8035 -7.8035 -7.3086 -7.3086 -7.2794 -7.2794 -6.0459 -6.0459 -5.4528 -5.4528 -5.3345 -5.3345 -3.2170 -3.2170 -3.1680 -3.1680 -1.7344 -1.7344 -1.3458 -1.3458 -1.2313 -1.2313 -1.1526 -1.1526 -1.0657 -1.0657 0.1666 0.1666 0.3410 0.3410 4.7694 4.7694 4.9541 4.9541 5.0184 5.0184 5.3996 5.3996 5.7661 5.7661 6.9054 6.9054 7.5123 7.5123 7.8711 7.8711 8.0500 8.0500 8.2403 8.2403 8.4307 8.4307 8.6520 8.6520 8.9825 8.9825 9.5659 9.5659 9.7144 9.7144 9.7434 9.7434 9.9010 9.9010 9.9929 9.9929 13.5708 13.5708 14.3857 14.3857 14.6587 14.6587 14.8581 14.8581 14.8774 14.8774 15.5581 15.5581 15.7166 15.7166 15.9412 15.9412 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 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 = 0.2000 0.3464-0.0000 ( 7652 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6452 -16.6452 -16.5955 -16.5955 -14.9818 -14.9818 -7.7888 -7.7888 -7.3302 -7.3302 -7.2709 -7.2709 -6.0364 -6.0364 -5.4215 -5.4215 -5.2929 -5.2929 -3.2553 -3.2553 -3.1927 -3.1927 -1.7546 -1.7546 -1.3773 -1.3773 -1.3170 -1.3170 -1.1573 -1.1573 -1.0982 -1.0982 0.1493 0.1493 0.3669 0.3669 4.8511 4.8511 4.9713 4.9713 5.0396 5.0396 5.3334 5.3334 5.9301 5.9301 7.0881 7.0881 7.5296 7.5296 7.8998 7.8998 8.0972 8.0972 8.2866 8.2866 8.4529 8.4529 8.6474 8.6474 8.9082 8.9082 9.2822 9.2822 9.8478 9.8478 9.8975 9.8975 9.9208 9.9208 10.0350 10.0350 14.0103 14.0103 14.1024 14.1024 14.2519 14.2519 14.5938 14.5938 14.7154 14.7154 15.5226 15.5226 15.6447 15.6447 15.8179 15.8180 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 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 = 0.2000 0.3464-0.7348 ( 7657 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1299 -25.1299 -16.6226 -16.6226 -16.6088 -16.6088 -14.9910 -14.9910 -7.8380 -7.8380 -7.3025 -7.3025 -7.2500 -7.2500 -6.0640 -6.0640 -5.4972 -5.4972 -5.3963 -5.3963 -3.1611 -3.1611 -3.1333 -3.1333 -1.7416 -1.7416 -1.2399 -1.2399 -1.1620 -1.1620 -1.1045 -1.1045 -1.0202 -1.0202 0.2036 0.2036 0.3315 0.3315 4.7193 4.7193 4.8354 4.8354 4.9825 4.9825 5.3067 5.3067 5.6634 5.6634 6.8571 6.8571 7.4631 7.4631 7.7096 7.7096 7.8617 7.8617 8.2509 8.2509 8.4025 8.4025 8.6174 8.6174 9.1246 9.1246 9.4429 9.4429 9.6108 9.6108 9.7880 9.7880 9.8676 9.8676 10.0593 10.0593 13.6948 13.6948 14.2618 14.2618 15.0605 15.0605 15.1999 15.1999 15.5136 15.5136 15.6176 15.6176 15.7015 15.7015 15.9527 15.9527 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 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 = 0.2000-0.5774 0.0816 ( 7631 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1298 -25.1298 -16.6200 -16.6200 -16.6137 -16.6137 -14.9881 -14.9881 -7.8467 -7.8467 -7.3290 -7.3290 -7.2877 -7.2877 -6.0087 -6.0087 -5.4059 -5.4059 -5.3347 -5.3347 -3.2012 -3.2012 -3.1368 -3.1368 -1.8106 -1.8106 -1.3420 -1.3420 -1.1894 -1.1894 -1.1125 -1.1125 -0.9998 -0.9998 0.1276 0.1276 0.2424 0.2424 4.7595 4.7595 4.8858 4.8858 5.0003 5.0003 5.5792 5.5792 5.9522 5.9522 7.0692 7.0692 7.3612 7.3612 7.7492 7.7492 7.9777 7.9777 8.2436 8.2436 8.2626 8.2626 8.6935 8.6935 8.9517 8.9517 9.3251 9.3251 9.6360 9.6360 9.7357 9.7357 9.7851 9.7851 9.8924 9.8924 14.0871 14.0871 14.5403 14.5403 14.6544 14.6544 15.1355 15.1355 15.2480 15.2480 15.3311 15.3311 15.6766 15.6766 15.8213 15.8213 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 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 = 0.2000-0.5774 0.5715 ( 7657 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1299 -25.1299 -16.6226 -16.6226 -16.6088 -16.6088 -14.9910 -14.9910 -7.8380 -7.8380 -7.3025 -7.3025 -7.2500 -7.2500 -6.0640 -6.0640 -5.4972 -5.4972 -5.3963 -5.3963 -3.1611 -3.1611 -3.1333 -3.1333 -1.7416 -1.7416 -1.2399 -1.2399 -1.1620 -1.1620 -1.1045 -1.1045 -1.0202 -1.0202 0.2036 0.2036 0.3315 0.3315 4.7193 4.7193 4.8354 4.8354 4.9825 4.9825 5.3067 5.3067 5.6634 5.6634 6.8571 6.8571 7.4631 7.4631 7.7096 7.7096 7.8617 7.8617 8.2509 8.2509 8.4025 8.4025 8.6174 8.6174 9.1246 9.1246 9.4429 9.4429 9.6108 9.6108 9.7880 9.7880 9.8676 9.8676 10.0593 10.0593 13.6948 13.6948 14.2618 14.2618 15.0605 15.0605 15.1999 15.1999 15.5136 15.5136 15.6176 15.6176 15.7015 15.7015 15.9527 15.9527 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 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 = 0.2000-0.5774-0.4082 ( 7638 PWs) bands (ev): -62.5103 -62.5103 -34.3276 -34.3276 -25.1300 -25.1300 -25.1299 -25.1299 -16.6226 -16.6226 -16.6074 -16.6074 -14.9928 -14.9928 -7.8288 -7.8288 -7.2778 -7.2778 -7.2396 -7.2396 -6.0908 -6.0908 -5.5007 -5.5007 -5.4952 -5.4952 -3.1490 -3.1490 -3.1167 -3.1167 -1.6847 -1.6847 -1.2019 -1.2019 -1.1288 -1.1288 -1.0984 -1.0984 -1.0287 -1.0287 0.3098 0.3098 0.3144 0.3144 4.6319 4.6319 4.8507 4.8507 4.9845 4.9845 5.2973 5.2973 5.4147 5.4147 6.5952 6.5952 7.5072 7.5072 7.7273 7.7273 7.8685 7.8685 8.1537 8.1537 8.5003 8.5003 8.6470 8.6470 9.3694 9.3694 9.4585 9.4585 9.5050 9.5050 9.9069 9.9069 9.9875 9.9875 10.0041 10.0041 13.2776 13.2776 14.7443 14.7443 15.1388 15.1388 15.2149 15.2149 15.2676 15.2676 15.2906 15.2906 16.0117 16.0117 16.0639 16.0639 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 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 11.4445 ev ! total energy = -541.72401262 Ry Harris-Foulkes estimate = -541.72401263 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.40971374 Ry hartree contribution = 147.46966034 Ry xc contribution = -147.49604006 Ry ewald contribution = -344.28791917 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Ba3WO6.save init_run : 2.58s CPU 2.69s WALL ( 1 calls) electrons : 120.90s CPU 124.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.04s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 102.82s CPU 103.91s WALL ( 16 calls) sum_band : 15.86s CPU 17.03s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.11s WALL ( 17 calls) newd : 2.04s CPU 3.17s WALL ( 17 calls) mix_rho : 0.10s CPU 0.10s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.28s WALL ( 627 calls) cegterg : 99.29s CPU 100.23s WALL ( 304 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.77s WALL ( 304 calls) addusdens : 1.17s CPU 2.18s WALL ( 16 calls) Called by *egterg: h_psi : 62.87s CPU 63.56s WALL ( 1487 calls) s_psi : 4.12s CPU 4.17s WALL ( 1487 calls) g_psi : 0.12s CPU 0.13s WALL ( 1164 calls) cdiaghg : 22.90s CPU 23.12s WALL ( 1468 calls) cegterg:over : 3.56s CPU 3.63s WALL ( 1164 calls) cegterg:upda : 3.39s CPU 3.33s WALL ( 1164 calls) cegterg:last : 1.08s CPU 1.11s WALL ( 304 calls) cdiaghg:chol : 1.50s CPU 1.39s WALL ( 1468 calls) cdiaghg:inve : 1.01s CPU 1.04s WALL ( 1468 calls) cdiaghg:para : 1.80s CPU 1.81s WALL ( 2936 calls) Called by h_psi: h_psi:vloc : 54.16s CPU 54.82s WALL ( 1487 calls) h_psi:vnl : 8.50s CPU 8.55s WALL ( 1487 calls) add_vuspsi : 4.50s CPU 4.45s WALL ( 1487 calls) General routines calbec : 5.48s CPU 5.58s WALL ( 1791 calls) fft : 0.46s CPU 0.42s WALL ( 511 calls) ffts : 0.02s CPU 0.04s WALL ( 132 calls) fftw : 60.51s CPU 61.39s WALL ( 365876 calls) interpolate : 0.11s CPU 0.11s WALL ( 132 calls) Parallel routines fft_scatter : 19.79s CPU 19.91s WALL ( 366519 calls) PWSCF : 2m 8.00s CPU 2m12.78s WALL This run was terminated on: 13:55:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=