Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5:52 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 54 15 3388 1556 232 Max 91 55 16 3391 1576 235 Sum 3253 1945 547 121989 56377 8393 bravais-lattice index = 14 lattice parameter (alat) = 11.2110 a.u. unit-cell volume = 996.3740 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 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)= 11.211037 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 PseudoPot. # 4 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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) Ca 10.00 40.07800 Ca( 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: 121989 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 56377 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 406, 96) NL pseudopotentials 0.69 Mb ( 203, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3390) G-vector shells 0.01 Mb ( 739) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 406, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.65 Mb ( 222, 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 79.96049, renormalised to 80.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 87.9 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 14.7 secs total energy = -551.98687652 Ry Harris-Foulkes estimate = -555.32882128 Ry estimated scf accuracy < 4.25578040 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 4.3 total cpu time spent up to now is 24.3 secs total energy = -550.76039828 Ry Harris-Foulkes estimate = -558.03174717 Ry estimated scf accuracy < 20.85244030 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 4.9 total cpu time spent up to now is 32.9 secs total energy = -554.55270185 Ry Harris-Foulkes estimate = -554.75100775 Ry estimated scf accuracy < 0.64628232 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 2.6 total cpu time spent up to now is 39.1 secs total energy = -554.53593652 Ry Harris-Foulkes estimate = -554.60418772 Ry estimated scf accuracy < 0.17450459 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 5.5 total cpu time spent up to now is 48.4 secs total energy = -554.58982914 Ry Harris-Foulkes estimate = -554.60896480 Ry estimated scf accuracy < 0.03336184 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 7.3 total cpu time spent up to now is 58.7 secs total energy = -554.59729813 Ry Harris-Foulkes estimate = -554.60278816 Ry estimated scf accuracy < 0.01135833 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 5.7 total cpu time spent up to now is 66.4 secs total energy = -554.60002519 Ry Harris-Foulkes estimate = -554.60015295 Ry estimated scf accuracy < 0.00046290 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-07, avg # of iterations = 8.3 total cpu time spent up to now is 78.1 secs total energy = -554.60017780 Ry Harris-Foulkes estimate = -554.60023427 Ry estimated scf accuracy < 0.00017524 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.7 total cpu time spent up to now is 83.7 secs total energy = -554.60016735 Ry Harris-Foulkes estimate = -554.60019065 Ry estimated scf accuracy < 0.00004822 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-08, avg # of iterations = 4.2 total cpu time spent up to now is 91.4 secs total energy = -554.60018546 Ry Harris-Foulkes estimate = -554.60018631 Ry estimated scf accuracy < 0.00000260 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 4.9 total cpu time spent up to now is 98.7 secs total energy = -554.60018579 Ry Harris-Foulkes estimate = -554.60018601 Ry estimated scf accuracy < 0.00000061 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-10, avg # of iterations = 4.1 total cpu time spent up to now is 105.6 secs total energy = -554.60018593 Ry Harris-Foulkes estimate = -554.60018594 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 4.6 total cpu time spent up to now is 114.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -64.7098 -64.7098 -36.1012 -36.1012 -27.7075 -27.7075 -26.3804 -26.3804 -26.3804 -26.3804 -16.1110 -16.1110 -15.9843 -15.9843 -9.4024 -9.4024 -9.0654 -9.0654 -9.0654 -9.0654 -7.6290 -7.6290 -7.0520 -7.0520 -7.0520 -7.0520 -6.2929 -6.2929 -5.9627 -5.9627 -5.9627 -5.9627 -2.9901 -2.9901 -2.6307 -2.6307 -1.1660 -1.1660 -1.1660 -1.1660 -0.6281 -0.6281 -0.6281 -0.6281 5.2059 5.2059 5.2472 5.2472 5.2472 5.2472 5.8625 5.8625 6.0469 6.0469 6.0469 6.0469 7.1137 7.1137 7.6494 7.6494 7.6494 7.6494 8.2801 8.2801 8.2801 8.2801 8.2953 8.2953 8.8658 8.8658 9.0384 9.0384 9.0384 9.0384 9.3199 9.3199 9.3378 9.3378 9.3378 9.3378 12.3951 12.3951 12.3951 12.3951 12.6906 12.6906 13.9808 13.9808 13.9808 13.9808 15.2548 15.2548 15.4303 15.4303 15.4659 15.4659 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 ( 7066 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3804 -26.3804 -26.3804 -26.3804 -16.0968 -16.0968 -15.9945 -15.9945 -9.4188 -9.4188 -9.1057 -9.1057 -9.0871 -9.0871 -7.5321 -7.5321 -6.9742 -6.9742 -6.9527 -6.9527 -6.3960 -6.3960 -6.1113 -6.1113 -6.0618 -6.0618 -2.8897 -2.8897 -2.6109 -2.6109 -1.0781 -1.0781 -0.9922 -0.9922 -0.6392 -0.6392 -0.5770 -0.5770 5.3415 5.3415 5.3507 5.3507 5.4126 5.4126 5.7658 5.7658 5.9049 5.9049 5.9822 5.9822 6.9739 6.9739 7.4391 7.4391 7.6091 7.6091 8.0437 8.0437 8.0529 8.0529 8.3538 8.3538 8.5615 8.5615 8.7807 8.7807 8.8568 8.8568 9.1613 9.1613 9.1875 9.1875 9.2476 9.2476 12.5407 12.5407 12.5955 12.5955 12.9026 12.9026 14.4436 14.4436 14.4548 14.4548 15.5289 15.5289 15.6905 15.6905 15.7306 15.7306 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 ( 7069 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0621 -16.0621 -16.0229 -16.0229 -9.4473 -9.4473 -9.1681 -9.1681 -9.1207 -9.1207 -7.2900 -7.2900 -6.7823 -6.7823 -6.7192 -6.7192 -6.6512 -6.6512 -6.4067 -6.4067 -6.2960 -6.2960 -2.7102 -2.7102 -2.6032 -2.6032 -0.8865 -0.8865 -0.7043 -0.7043 -0.6597 -0.6597 -0.5160 -0.5160 5.3112 5.3112 5.5185 5.5185 5.5665 5.5665 5.8126 5.8126 5.8855 5.8855 6.0082 6.0082 6.5594 6.5594 7.2197 7.2197 7.5188 7.5188 7.7113 7.7113 7.7645 7.7645 7.8797 7.8797 8.5046 8.5046 8.5344 8.5344 8.6124 8.6124 8.8923 8.8923 8.9236 8.9236 9.0698 9.0698 12.7968 12.7968 12.8599 12.8599 13.2142 13.2142 15.4490 15.4490 15.5290 15.5290 15.8822 15.8822 15.9403 15.9403 16.0271 16.0271 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 ( 7066 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3804 -26.3804 -26.3804 -26.3804 -16.0968 -16.0968 -15.9945 -15.9945 -9.4188 -9.4188 -9.1057 -9.1057 -9.0871 -9.0871 -7.5321 -7.5321 -6.9742 -6.9742 -6.9527 -6.9527 -6.3960 -6.3960 -6.1113 -6.1113 -6.0618 -6.0618 -2.8897 -2.8897 -2.6109 -2.6109 -1.0781 -1.0781 -0.9922 -0.9922 -0.6392 -0.6392 -0.5770 -0.5770 5.3415 5.3415 5.3507 5.3507 5.4126 5.4126 5.7658 5.7658 5.9049 5.9049 5.9822 5.9822 6.9739 6.9739 7.4391 7.4391 7.6091 7.6091 8.0437 8.0437 8.0529 8.0529 8.3538 8.3538 8.5615 8.5615 8.7807 8.7807 8.8568 8.8568 9.1613 9.1613 9.1875 9.1875 9.2476 9.2476 12.5407 12.5407 12.5955 12.5955 12.9026 12.9026 14.4436 14.4436 14.4548 14.4548 15.5289 15.5289 15.6905 15.6905 15.7306 15.7306 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 ( 7047 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3804 -26.3804 -26.3804 -26.3804 -16.0935 -16.0935 -15.9964 -15.9964 -9.4160 -9.4160 -9.1137 -9.1137 -9.0720 -9.0720 -7.6035 -7.6035 -7.0453 -7.0453 -6.7992 -6.7992 -6.4843 -6.4843 -6.1373 -6.1373 -6.0024 -6.0024 -2.8555 -2.8555 -2.6017 -2.6017 -1.0247 -1.0247 -0.9640 -0.9640 -0.6027 -0.6027 -0.5933 -0.5933 5.1841 5.1841 5.2430 5.2430 5.6728 5.6728 5.6854 5.6854 5.8954 5.8954 5.9463 5.9463 6.9844 6.9844 7.4495 7.4495 7.5316 7.5316 8.0423 8.0423 8.1579 8.1579 8.1591 8.1591 8.3528 8.3528 8.8252 8.8252 8.8937 8.8937 9.0617 9.0617 9.1090 9.1090 9.3097 9.3097 12.3500 12.3500 12.7941 12.7941 13.0714 13.0714 14.5250 14.5250 14.5930 14.5930 15.5299 15.5299 15.8595 15.8595 15.8752 15.8752 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 ( 7050 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0695 -16.0695 -16.0147 -16.0147 -9.4262 -9.4262 -9.1377 -9.1377 -9.1004 -9.1004 -7.5291 -7.5291 -6.9518 -6.9518 -6.8689 -6.8689 -6.4673 -6.4673 -6.2471 -6.2471 -6.1285 -6.1285 -2.7075 -2.7075 -2.5799 -2.5799 -0.8684 -0.8684 -0.7042 -0.7042 -0.6280 -0.6280 -0.5319 -0.5319 5.2261 5.2261 5.3061 5.3061 5.4339 5.4339 5.7126 5.7126 5.8297 5.8297 5.9072 5.9072 6.8558 6.8558 7.2753 7.2753 7.4973 7.4973 7.7555 7.7555 7.8992 7.8992 8.1190 8.1190 8.2914 8.2914 8.5719 8.5719 8.6852 8.6852 8.7993 8.7993 8.8544 8.8544 9.1903 9.1903 12.5007 12.5007 13.0233 13.0233 13.3367 13.3367 15.2710 15.2710 15.4861 15.4861 15.7879 15.7879 16.1285 16.1285 16.2567 16.2567 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 ( 7048 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0452 -16.0452 -16.0367 -16.0367 -9.4377 -9.4377 -9.1601 -9.1601 -9.1112 -9.1112 -7.4061 -7.4061 -6.9950 -6.9950 -6.7316 -6.7316 -6.5601 -6.5601 -6.3680 -6.3680 -6.1654 -6.1654 -2.6293 -2.6293 -2.5955 -2.5955 -0.7564 -0.7564 -0.6921 -0.6921 -0.5708 -0.5708 -0.5345 -0.5345 5.2129 5.2129 5.3254 5.3254 5.5293 5.5293 5.6540 5.6540 5.7986 5.7986 5.9712 5.9712 6.7141 6.7141 7.2158 7.2158 7.4563 7.4563 7.7317 7.7317 7.7709 7.7709 7.9945 7.9945 8.3591 8.3591 8.4375 8.4375 8.5231 8.5231 8.7730 8.7730 8.8455 8.8455 9.0032 9.0032 12.7990 12.7990 12.9717 12.9717 13.3344 13.3344 15.7625 15.7625 16.0584 16.0584 16.1313 16.1313 16.2824 16.2824 16.3170 16.3170 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 ( 7065 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0773 -16.0773 -16.0092 -16.0092 -9.4321 -9.4321 -9.1459 -9.1459 -9.0937 -9.0937 -7.4942 -7.4942 -6.8812 -6.8812 -6.7575 -6.7575 -6.5917 -6.5917 -6.3380 -6.3380 -6.0700 -6.0700 -2.7654 -2.7654 -2.5897 -2.5897 -0.9380 -0.9380 -0.7915 -0.7915 -0.6338 -0.6338 -0.5451 -0.5451 5.1887 5.1887 5.4838 5.4838 5.5830 5.5830 5.6931 5.6931 5.8770 5.8770 5.9350 5.9350 6.7965 6.7965 7.2959 7.2959 7.5119 7.5119 7.7598 7.7598 7.9862 7.9862 8.1720 8.1720 8.2955 8.2955 8.5780 8.5780 8.7403 8.7403 8.9724 8.9724 9.0138 9.0138 9.1162 9.1162 12.6831 12.6831 12.8115 12.8115 13.1405 13.1405 15.0417 15.0417 15.1901 15.1901 15.7070 15.7070 16.0028 16.0028 16.1873 16.1876 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 ( 7069 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0621 -16.0621 -16.0229 -16.0229 -9.4473 -9.4473 -9.1681 -9.1681 -9.1207 -9.1207 -7.2900 -7.2900 -6.7823 -6.7823 -6.7192 -6.7192 -6.6512 -6.6512 -6.4067 -6.4067 -6.2960 -6.2960 -2.7102 -2.7102 -2.6032 -2.6032 -0.8865 -0.8865 -0.7043 -0.7043 -0.6597 -0.6597 -0.5160 -0.5160 5.3112 5.3112 5.5185 5.5185 5.5665 5.5665 5.8126 5.8126 5.8855 5.8855 6.0082 6.0082 6.5594 6.5594 7.2197 7.2197 7.5188 7.5188 7.7113 7.7113 7.7645 7.7645 7.8797 7.8797 8.5046 8.5046 8.5344 8.5344 8.6124 8.6124 8.8923 8.8923 8.9236 8.9236 9.0698 9.0698 12.7968 12.7968 12.8599 12.8599 13.2142 13.2142 15.4490 15.4490 15.5290 15.5290 15.8822 15.8822 15.9403 15.9403 16.0271 16.0271 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 ( 7050 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0695 -16.0695 -16.0147 -16.0147 -9.4262 -9.4262 -9.1377 -9.1377 -9.1004 -9.1004 -7.5291 -7.5291 -6.9518 -6.9518 -6.8689 -6.8689 -6.4673 -6.4673 -6.2471 -6.2471 -6.1285 -6.1285 -2.7075 -2.7075 -2.5799 -2.5799 -0.8684 -0.8684 -0.7042 -0.7042 -0.6280 -0.6280 -0.5319 -0.5319 5.2261 5.2261 5.3061 5.3061 5.4339 5.4339 5.7126 5.7126 5.8297 5.8297 5.9072 5.9072 6.8558 6.8558 7.2753 7.2753 7.4973 7.4973 7.7555 7.7555 7.8992 7.8992 8.1190 8.1190 8.2914 8.2914 8.5719 8.5719 8.6852 8.6852 8.7993 8.7993 8.8544 8.8544 9.1903 9.1903 12.5007 12.5007 13.0233 13.0233 13.3367 13.3367 15.2710 15.2710 15.4861 15.4861 15.7878 15.7879 16.1285 16.1285 16.2567 16.2567 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 ( 7035 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7073 -27.7073 -26.3806 -26.3806 -26.3805 -26.3805 -16.0649 -16.0649 -16.0157 -16.0157 -9.4011 -9.4011 -9.0999 -9.0999 -9.0828 -9.0828 -7.7309 -7.7309 -7.0911 -7.0911 -7.0345 -7.0345 -6.3104 -6.3104 -6.0823 -6.0823 -6.0619 -6.0619 -2.6348 -2.6348 -2.5547 -2.5547 -0.7863 -0.7863 -0.5966 -0.5966 -0.5601 -0.5601 -0.5369 -0.5369 4.9685 4.9685 5.0982 5.0982 5.2828 5.2828 5.6605 5.6605 5.7368 5.7368 5.8035 5.8035 6.9929 6.9929 7.2727 7.2727 7.4341 7.4341 7.7021 7.7021 8.0841 8.0841 8.1749 8.1749 8.1881 8.1881 8.5207 8.5207 8.5266 8.5266 8.7368 8.7368 8.8494 8.8494 9.2738 9.2738 12.2093 12.2093 13.2711 13.2711 13.6050 13.6050 15.4400 15.4400 15.6406 15.6406 15.7759 15.7759 16.4948 16.4949 16.5112 16.5113 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 ( 7052 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7073 -27.7073 -26.3806 -26.3806 -26.3805 -26.3805 -16.0523 -16.0523 -16.0270 -16.0270 -9.4098 -9.4098 -9.1165 -9.1165 -9.0905 -9.0905 -7.6423 -7.6423 -7.1794 -7.1794 -6.9428 -6.9428 -6.3691 -6.3691 -6.1603 -6.1603 -6.0319 -6.0319 -2.5890 -2.5890 -2.5599 -2.5599 -0.7107 -0.7107 -0.5944 -0.5944 -0.5449 -0.5449 -0.5216 -0.5216 4.9713 4.9713 5.1237 5.1237 5.3788 5.3788 5.6122 5.6122 5.7009 5.7009 5.7637 5.7637 6.9353 6.9353 7.2247 7.2247 7.3263 7.3263 7.6705 7.6705 8.1088 8.1088 8.2548 8.2548 8.3220 8.3220 8.4662 8.4662 8.5031 8.5031 8.5268 8.5268 8.6556 8.6556 9.1806 9.1806 12.4242 12.4242 13.2196 13.2196 13.5629 13.5629 15.8251 15.8251 15.8738 15.8738 16.2073 16.2073 16.4698 16.4698 16.5304 16.5304 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 ( 7048 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0452 -16.0452 -16.0367 -16.0367 -9.4377 -9.4377 -9.1601 -9.1601 -9.1112 -9.1112 -7.4061 -7.4061 -6.9950 -6.9950 -6.7316 -6.7316 -6.5601 -6.5601 -6.3680 -6.3680 -6.1654 -6.1654 -2.6293 -2.6293 -2.5955 -2.5955 -0.7564 -0.7564 -0.6921 -0.6921 -0.5708 -0.5708 -0.5345 -0.5345 5.2129 5.2129 5.3254 5.3254 5.5293 5.5293 5.6540 5.6540 5.7986 5.7986 5.9712 5.9712 6.7141 6.7141 7.2158 7.2158 7.4563 7.4563 7.7317 7.7317 7.7709 7.7709 7.9945 7.9945 8.3591 8.3591 8.4375 8.4375 8.5231 8.5231 8.7730 8.7730 8.8455 8.8455 9.0032 9.0032 12.7990 12.7990 12.9717 12.9717 13.3344 13.3344 15.7625 15.7625 16.0584 16.0584 16.1313 16.1313 16.2824 16.2824 16.3170 16.3170 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 ( 7050 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0695 -16.0695 -16.0147 -16.0147 -9.4262 -9.4262 -9.1377 -9.1377 -9.1004 -9.1004 -7.5291 -7.5291 -6.9518 -6.9518 -6.8689 -6.8689 -6.4673 -6.4673 -6.2471 -6.2471 -6.1285 -6.1285 -2.7075 -2.7075 -2.5799 -2.5799 -0.8684 -0.8684 -0.7042 -0.7042 -0.6280 -0.6280 -0.5319 -0.5319 5.2261 5.2261 5.3061 5.3061 5.4339 5.4339 5.7126 5.7126 5.8297 5.8297 5.9072 5.9072 6.8558 6.8558 7.2753 7.2753 7.4973 7.4973 7.7555 7.7555 7.8992 7.8992 8.1190 8.1190 8.2914 8.2914 8.5719 8.5719 8.6852 8.6852 8.7993 8.7993 8.8544 8.8544 9.1903 9.1903 12.5007 12.5007 13.0233 13.0233 13.3367 13.3367 15.2710 15.2710 15.4861 15.4861 15.7878 15.7879 16.1285 16.1285 16.2567 16.2567 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 ( 7065 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0773 -16.0773 -16.0092 -16.0092 -9.4321 -9.4321 -9.1459 -9.1459 -9.0937 -9.0937 -7.4942 -7.4942 -6.8812 -6.8812 -6.7575 -6.7575 -6.5917 -6.5917 -6.3380 -6.3380 -6.0700 -6.0700 -2.7654 -2.7654 -2.5897 -2.5897 -0.9380 -0.9380 -0.7915 -0.7915 -0.6338 -0.6338 -0.5451 -0.5451 5.1887 5.1887 5.4838 5.4838 5.5830 5.5830 5.6931 5.6931 5.8770 5.8770 5.9350 5.9350 6.7965 6.7965 7.2959 7.2959 7.5119 7.5119 7.7598 7.7598 7.9862 7.9862 8.1720 8.1720 8.2955 8.2955 8.5780 8.5780 8.7403 8.7403 8.9724 8.9724 9.0138 9.0138 9.1162 9.1162 12.6831 12.6831 12.8115 12.8115 13.1405 13.1405 15.0417 15.0417 15.1901 15.1901 15.7070 15.7070 16.0028 16.0028 16.1874 16.1874 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 ( 7034 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7073 -27.7073 -26.3806 -26.3806 -26.3805 -26.3805 -16.0505 -16.0505 -16.0298 -16.0298 -9.4219 -9.4219 -9.1376 -9.1376 -9.0929 -9.0929 -7.5663 -7.5663 -7.1224 -7.1224 -6.8197 -6.8197 -6.5177 -6.5177 -6.1911 -6.1911 -6.0702 -6.0702 -2.6081 -2.6081 -2.5680 -2.5680 -0.7218 -0.7218 -0.6188 -0.6188 -0.5722 -0.5722 -0.5333 -0.5333 5.0326 5.0326 5.2733 5.2733 5.4249 5.4249 5.5538 5.5538 5.7735 5.7735 5.8499 5.8499 6.8793 6.8793 7.1935 7.1935 7.3309 7.3309 7.8257 7.8257 7.9620 7.9620 8.1460 8.1460 8.2382 8.2382 8.4570 8.4570 8.4743 8.4743 8.5994 8.5994 8.8449 8.8449 9.0675 9.0675 12.6452 12.6452 13.0199 13.0199 13.5020 13.5020 15.8233 15.8233 16.1206 16.1206 16.2887 16.2887 16.3718 16.3719 16.4299 16.4299 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 ( 7048 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7074 -27.7074 -26.3805 -26.3805 -26.3804 -26.3804 -16.0452 -16.0452 -16.0367 -16.0367 -9.4377 -9.4377 -9.1601 -9.1601 -9.1112 -9.1112 -7.4061 -7.4061 -6.9950 -6.9950 -6.7316 -6.7316 -6.5601 -6.5601 -6.3680 -6.3680 -6.1654 -6.1654 -2.6293 -2.6293 -2.5955 -2.5955 -0.7564 -0.7564 -0.6921 -0.6921 -0.5708 -0.5708 -0.5345 -0.5345 5.2129 5.2129 5.3254 5.3254 5.5293 5.5293 5.6540 5.6540 5.7986 5.7986 5.9712 5.9712 6.7141 6.7141 7.2158 7.2158 7.4563 7.4563 7.7317 7.7317 7.7709 7.7709 7.9945 7.9945 8.3591 8.3591 8.4375 8.4375 8.5231 8.5231 8.7730 8.7730 8.8455 8.8455 9.0032 9.0032 12.7990 12.7990 12.9717 12.9717 13.3344 13.3344 15.7625 15.7625 16.0584 16.0584 16.1313 16.1313 16.2824 16.2824 16.3170 16.3170 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 ( 7034 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7073 -27.7073 -26.3806 -26.3806 -26.3805 -26.3805 -16.0505 -16.0505 -16.0298 -16.0298 -9.4219 -9.4219 -9.1376 -9.1376 -9.0929 -9.0929 -7.5663 -7.5663 -7.1224 -7.1224 -6.8197 -6.8197 -6.5177 -6.5177 -6.1911 -6.1911 -6.0702 -6.0702 -2.6081 -2.6081 -2.5680 -2.5680 -0.7218 -0.7218 -0.6188 -0.6188 -0.5722 -0.5722 -0.5333 -0.5333 5.0326 5.0326 5.2733 5.2733 5.4249 5.4249 5.5538 5.5538 5.7735 5.7735 5.8499 5.8499 6.8793 6.8793 7.1935 7.1935 7.3309 7.3309 7.8257 7.8257 7.9620 7.9620 8.1460 8.1460 8.2382 8.2382 8.4570 8.4570 8.4743 8.4743 8.5994 8.5994 8.8449 8.8449 9.0675 9.0675 12.6452 12.6452 13.0199 13.0199 13.5020 13.5020 15.8233 15.8233 16.1206 16.1206 16.2887 16.2887 16.3718 16.3718 16.4299 16.4300 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 ( 7052 PWs) bands (ev): -64.7098 -64.7098 -36.1011 -36.1011 -27.7073 -27.7073 -26.3806 -26.3806 -26.3805 -26.3805 -16.0523 -16.0523 -16.0270 -16.0270 -9.4098 -9.4098 -9.1165 -9.1165 -9.0905 -9.0905 -7.6423 -7.6423 -7.1794 -7.1794 -6.9428 -6.9428 -6.3691 -6.3691 -6.1603 -6.1603 -6.0319 -6.0319 -2.5890 -2.5890 -2.5599 -2.5599 -0.7107 -0.7107 -0.5944 -0.5944 -0.5449 -0.5449 -0.5216 -0.5216 4.9713 4.9713 5.1237 5.1237 5.3788 5.3788 5.6122 5.6122 5.7009 5.7009 5.7637 5.7637 6.9353 6.9353 7.2247 7.2247 7.3263 7.3263 7.6705 7.6705 8.1088 8.1088 8.2548 8.2548 8.3220 8.3220 8.4662 8.4662 8.5031 8.5031 8.5268 8.5268 8.6556 8.6556 9.1806 9.1806 12.4242 12.4242 13.2196 13.2196 13.5629 13.5629 15.8251 15.8251 15.8738 15.8738 16.2073 16.2073 16.4698 16.4698 16.5304 16.5304 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 11.4767 ev ! total energy = -554.60018594 Ry Harris-Foulkes estimate = -554.60018595 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.32143998 Ry hartree contribution = 119.92577981 Ry xc contribution = -138.23767745 Ry ewald contribution = -387.96684832 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ba2CaWO6.save init_run : 2.50s CPU 2.65s WALL ( 1 calls) electrons : 107.44s CPU 108.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 1.97s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 92.20s CPU 93.07s WALL ( 13 calls) sum_band : 12.84s CPU 12.98s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.09s WALL ( 14 calls) newd : 2.31s CPU 2.42s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 513 calls) cegterg : 89.55s CPU 90.34s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.41s WALL ( 247 calls) addusdens : 1.83s CPU 1.87s WALL ( 13 calls) Called by *egterg: h_psi : 51.54s CPU 52.00s WALL ( 1535 calls) s_psi : 3.47s CPU 3.54s WALL ( 1535 calls) g_psi : 0.11s CPU 0.11s WALL ( 1269 calls) cdiaghg : 26.18s CPU 26.49s WALL ( 1516 calls) cegterg:over : 3.42s CPU 3.40s WALL ( 1269 calls) cegterg:upda : 3.33s CPU 3.36s WALL ( 1269 calls) cegterg:last : 0.90s CPU 0.88s WALL ( 247 calls) cdiaghg:chol : 1.52s CPU 1.58s WALL ( 1516 calls) cdiaghg:inve : 1.22s CPU 1.18s WALL ( 1516 calls) cdiaghg:para : 2.10s CPU 2.11s WALL ( 3032 calls) Called by h_psi: h_psi:vloc : 44.23s CPU 44.64s WALL ( 1535 calls) h_psi:vnl : 7.12s CPU 7.20s WALL ( 1535 calls) add_vuspsi : 3.74s CPU 3.84s WALL ( 1535 calls) General routines calbec : 4.48s CPU 4.47s WALL ( 1782 calls) fft : 0.40s CPU 0.39s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 48.73s CPU 49.24s WALL ( 320672 calls) interpolate : 0.08s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 16.08s CPU 16.18s WALL ( 321198 calls) PWSCF : 1m55.13s CPU 1m57.74s WALL This run was terminated on: 14: 7:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=