Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5:48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 77 45 12 2725 1199 181 Max 78 46 13 2730 1225 187 Sum 2803 1639 463 98213 43599 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.2172 a.u. unit-cell volume = 998.0138 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 11.217184 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 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 3 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Te 6.00 127.60000 Te( 1.00) Ca 10.00 40.07800 Ca( 1.00) O 6.00 15.99940 O( 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: 98213 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43599 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 308, 86) NL pseudopotentials 0.52 Mb ( 154, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2726) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 308, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 222, 2, 86) 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 71.96084, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 78.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 12.7 secs total energy = -422.43541818 Ry Harris-Foulkes estimate = -425.06004765 Ry estimated scf accuracy < 3.42591854 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 4.8 total cpu time spent up to now is 20.1 secs total energy = -423.30991290 Ry Harris-Foulkes estimate = -426.08970369 Ry estimated scf accuracy < 6.38297358 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-03, avg # of iterations = 5.5 total cpu time spent up to now is 26.4 secs total energy = -424.38863938 Ry Harris-Foulkes estimate = -424.40013548 Ry estimated scf accuracy < 0.03484563 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-05, avg # of iterations = 7.3 total cpu time spent up to now is 36.1 secs total energy = -424.48651624 Ry Harris-Foulkes estimate = -424.49683653 Ry estimated scf accuracy < 0.02267726 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 4.7 total cpu time spent up to now is 41.2 secs total energy = -424.48887932 Ry Harris-Foulkes estimate = -424.48945079 Ry estimated scf accuracy < 0.00157004 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 7.0 total cpu time spent up to now is 50.8 secs total energy = -424.49102786 Ry Harris-Foulkes estimate = -424.49159931 Ry estimated scf accuracy < 0.00125691 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 1.5 total cpu time spent up to now is 54.8 secs total energy = -424.49106206 Ry Harris-Foulkes estimate = -424.49113306 Ry estimated scf accuracy < 0.00018354 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 4.0 total cpu time spent up to now is 61.6 secs total energy = -424.49127159 Ry Harris-Foulkes estimate = -424.49130905 Ry estimated scf accuracy < 0.00014899 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 65.5 secs total energy = -424.49126188 Ry Harris-Foulkes estimate = -424.49127477 Ry estimated scf accuracy < 0.00007112 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 70.6 secs total energy = -424.49126930 Ry Harris-Foulkes estimate = -424.49127165 Ry estimated scf accuracy < 0.00000992 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.9 total cpu time spent up to now is 74.9 secs total energy = -424.49126879 Ry Harris-Foulkes estimate = -424.49126982 Ry estimated scf accuracy < 0.00000430 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-09, avg # of iterations = 3.8 total cpu time spent up to now is 80.8 secs total energy = -424.49126995 Ry Harris-Foulkes estimate = -424.49127003 Ry estimated scf accuracy < 0.00000030 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 3.6 total cpu time spent up to now is 85.9 secs total energy = -424.49126998 Ry Harris-Foulkes estimate = -424.49127000 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.7 total cpu time spent up to now is 90.2 secs total energy = -424.49126997 Ry Harris-Foulkes estimate = -424.49126999 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-11, avg # of iterations = 3.5 total cpu time spent up to now is 96.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5521 PWs) bands (ev): -28.6277 -28.6277 -16.5934 -16.5934 -16.4552 -16.4552 -10.3759 -10.3759 -10.1066 -10.1066 -10.0701 -10.0701 -10.0701 -10.0701 -7.8132 -7.8132 -7.6673 -7.6673 -7.6673 -7.6673 -7.2834 -7.2834 -7.2834 -7.2834 -3.4611 -3.4611 -3.1242 -3.1242 -1.6248 -1.6248 -1.6248 -1.6248 -1.1497 -1.1497 -1.1497 -1.1497 -0.4885 -0.4885 3.9373 3.9373 4.3700 4.3700 4.3700 4.3700 6.3949 6.3949 6.6478 6.6478 6.6478 6.6478 6.7011 6.7011 6.7011 6.7011 7.5995 7.5995 7.5995 7.5995 7.6150 7.6150 7.9351 7.9351 8.0736 8.0736 8.0736 8.0736 8.6167 8.6167 8.6347 8.6347 8.6347 8.6347 11.7354 11.7354 13.4435 13.4435 13.4435 13.4435 14.2776 14.2776 14.3618 14.3618 14.3618 14.3618 14.6915 14.6922 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 0.0000 0.0000 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 ( 5423 PWs) bands (ev): -28.6276 -28.6276 -16.5776 -16.5776 -16.4655 -16.4655 -10.5020 -10.5020 -10.2366 -10.2366 -10.0510 -10.0510 -9.7342 -9.7342 -7.9803 -7.9803 -7.8800 -7.8800 -7.8545 -7.8545 -7.1138 -7.1138 -7.0885 -7.0885 -3.3709 -3.3709 -3.1110 -3.1110 -1.5416 -1.5416 -1.4678 -1.4678 -1.1474 -1.1474 -1.1413 -1.1413 -0.2532 -0.2532 3.7766 3.7766 4.1481 4.1481 4.2365 4.2365 6.2934 6.2934 6.5416 6.5416 6.6567 6.6567 6.7919 6.7919 6.8065 6.8065 7.3737 7.3737 7.3743 7.3743 7.5366 7.5366 7.6754 7.6754 7.9336 7.9336 8.0089 8.0089 8.4445 8.4445 8.4676 8.4676 8.5422 8.5422 12.1648 12.1648 13.8539 13.8539 13.8703 13.8703 14.4004 14.4004 14.6370 14.6370 14.6772 14.6772 15.0762 15.0763 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 0.0000 0.0000 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 ( 5429 PWs) bands (ev): -28.6275 -28.6275 -16.5387 -16.5387 -16.4956 -16.4956 -10.6715 -10.6715 -10.2267 -10.2267 -10.0183 -10.0183 -9.3752 -9.3752 -8.2319 -8.2319 -8.1406 -8.1406 -8.0949 -8.0949 -6.9431 -6.9431 -6.9048 -6.9048 -3.2046 -3.2046 -3.1062 -3.1062 -1.3531 -1.3531 -1.1941 -1.1941 -1.1928 -1.1928 -1.0773 -1.0773 0.1052 0.1052 3.4330 3.4330 3.8698 3.8698 4.0421 4.0421 6.0106 6.0106 6.4613 6.4613 6.5609 6.5609 6.8196 6.8196 7.0115 7.0115 7.0548 7.0548 7.0585 7.0585 7.0746 7.0746 7.7668 7.7668 7.8344 7.8344 7.8352 7.8352 8.2465 8.2465 8.2870 8.2870 8.3562 8.3562 12.8068 12.8068 14.6212 14.6212 14.6392 14.6392 14.7104 14.7104 15.0956 15.0956 15.0964 15.0964 15.7569 15.7569 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 0.0000 0.0000 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 ( 5423 PWs) bands (ev): -28.6276 -28.6276 -16.5776 -16.5776 -16.4655 -16.4655 -10.5020 -10.5020 -10.2366 -10.2366 -10.0510 -10.0510 -9.7342 -9.7342 -7.9803 -7.9803 -7.8800 -7.8800 -7.8545 -7.8545 -7.1138 -7.1138 -7.0885 -7.0885 -3.3709 -3.3709 -3.1110 -3.1110 -1.5416 -1.5416 -1.4678 -1.4678 -1.1474 -1.1474 -1.1413 -1.1413 -0.2532 -0.2532 3.7766 3.7766 4.1481 4.1481 4.2365 4.2365 6.2934 6.2934 6.5416 6.5416 6.6567 6.6567 6.7919 6.7919 6.8065 6.8065 7.3737 7.3737 7.3743 7.3743 7.5366 7.5366 7.6754 7.6754 7.9336 7.9336 8.0089 8.0089 8.4445 8.4445 8.4676 8.4676 8.5422 8.5422 12.1648 12.1648 13.8539 13.8539 13.8703 13.8703 14.4004 14.4004 14.6370 14.6370 14.6772 14.6772 15.0762 15.0762 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 0.0000 0.0000 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 ( 5397 PWs) bands (ev): -28.6276 -28.6276 -16.5740 -16.5740 -16.4672 -16.4672 -10.4749 -10.4749 -10.2518 -10.2518 -10.0790 -10.0790 -9.7464 -9.7464 -8.1227 -8.1227 -7.7766 -7.7766 -7.6901 -7.6901 -7.2761 -7.2761 -7.0593 -7.0593 -3.3412 -3.3412 -3.1032 -3.1032 -1.5002 -1.5002 -1.4321 -1.4321 -1.1623 -1.1623 -1.1082 -1.1082 -0.2339 -0.2339 3.7401 3.7401 4.1533 4.1533 4.3113 4.3113 6.1731 6.1731 6.5394 6.5394 6.6443 6.6443 6.6465 6.6465 6.8691 6.8691 7.3696 7.3696 7.4700 7.4700 7.4766 7.4766 7.5284 7.5284 7.8671 7.8671 7.9270 7.9270 8.3259 8.3259 8.3432 8.3432 8.6074 8.6074 12.1888 12.1888 13.9851 13.9851 14.0479 14.0479 14.5390 14.5390 14.7481 14.7481 14.7964 14.7964 14.9053 14.9053 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 0.0000 0.0000 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 ( 5430 PWs) bands (ev): -28.6275 -28.6275 -16.5470 -16.5470 -16.4862 -16.4862 -10.5782 -10.5782 -10.2489 -10.2489 -10.0511 -10.0511 -9.6244 -9.6244 -8.1535 -8.1535 -7.9543 -7.9543 -7.8894 -7.8894 -7.1038 -7.1038 -7.0180 -7.0180 -3.2073 -3.2073 -3.0850 -3.0850 -1.3572 -1.3572 -1.2064 -1.2064 -1.1446 -1.1446 -1.0750 -1.0750 -0.0213 -0.0213 3.6298 3.6298 4.0042 4.0042 4.1534 4.1534 5.8813 5.8813 6.4463 6.4463 6.5376 6.5376 6.7780 6.7780 6.8717 6.8717 7.0421 7.0421 7.0748 7.0748 7.2847 7.2847 7.6084 7.6084 7.7236 7.7236 7.7979 7.7979 8.0817 8.0817 8.1170 8.1170 8.4864 8.4864 12.4957 12.4957 14.6091 14.6091 14.8004 14.8004 14.9234 14.9234 15.2354 15.2354 15.3160 15.3160 15.4282 15.4282 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 0.0000 0.0000 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 ( 5410 PWs) bands (ev): -28.6275 -28.6275 -16.5197 -16.5197 -16.5106 -16.5106 -10.6430 -10.6430 -10.2416 -10.2416 -10.0379 -10.0379 -9.4865 -9.4865 -8.2486 -8.2486 -8.1267 -8.1267 -7.8927 -7.8927 -7.0746 -7.0746 -6.9233 -6.9233 -3.1360 -3.1360 -3.0984 -3.0984 -1.2543 -1.2543 -1.2048 -1.2048 -1.0985 -1.0985 -1.0523 -1.0523 0.0915 0.0915 3.4916 3.4916 3.8997 3.8997 4.1236 4.1236 5.9401 5.9401 6.1533 6.1533 6.4849 6.4849 6.7675 6.7675 7.0009 7.0009 7.0342 7.0342 7.0639 7.0639 7.0829 7.0829 7.5796 7.5796 7.7072 7.7072 7.7344 7.7344 8.0522 8.0522 8.1618 8.1618 8.3097 8.3097 12.6993 12.6993 14.9788 14.9788 15.1005 15.1005 15.2364 15.2364 15.3534 15.3534 15.4388 15.4388 15.8791 15.8791 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 0.0000 0.0000 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 ( 5422 PWs) bands (ev): -28.6275 -28.6275 -16.5557 -16.5557 -16.4807 -16.4807 -10.5881 -10.5881 -10.2498 -10.2498 -10.0448 -10.0448 -9.5540 -9.5540 -8.1891 -8.1891 -8.1118 -8.1118 -7.7333 -7.7333 -7.1737 -7.1737 -6.9213 -6.9213 -3.2590 -3.2590 -3.0937 -3.0937 -1.4195 -1.4195 -1.2807 -1.2807 -1.1538 -1.1538 -1.0934 -1.0934 -0.0449 -0.0449 3.5747 3.5747 3.9591 3.9591 4.2272 4.2272 6.0775 6.0775 6.4415 6.4415 6.5456 6.5456 6.7291 6.7291 7.0467 7.0467 7.0582 7.0582 7.2594 7.2594 7.3201 7.3201 7.6369 7.6369 7.7257 7.7257 7.8329 7.8329 8.2593 8.2593 8.3089 8.3089 8.4143 8.4143 12.5310 12.5310 14.2817 14.2817 14.6407 14.6407 14.6581 14.6581 14.9821 14.9821 15.2390 15.2390 15.2591 15.2591 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 0.0000 0.0000 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 ( 5429 PWs) bands (ev): -28.6275 -28.6275 -16.5387 -16.5387 -16.4956 -16.4956 -10.6715 -10.6715 -10.2267 -10.2267 -10.0183 -10.0183 -9.3752 -9.3752 -8.2319 -8.2319 -8.1406 -8.1406 -8.0949 -8.0949 -6.9431 -6.9431 -6.9048 -6.9048 -3.2046 -3.2046 -3.1062 -3.1062 -1.3531 -1.3531 -1.1941 -1.1941 -1.1928 -1.1928 -1.0773 -1.0773 0.1052 0.1052 3.4330 3.4330 3.8698 3.8698 4.0421 4.0421 6.0106 6.0106 6.4613 6.4613 6.5609 6.5609 6.8196 6.8196 7.0115 7.0115 7.0548 7.0548 7.0585 7.0585 7.0746 7.0746 7.7668 7.7668 7.8344 7.8344 7.8352 7.8352 8.2465 8.2465 8.2870 8.2870 8.3562 8.3562 12.8068 12.8068 14.6212 14.6212 14.6392 14.6392 14.7104 14.7104 15.0956 15.0956 15.0964 15.0964 15.7568 15.7569 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 0.0000 0.0000 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 ( 5430 PWs) bands (ev): -28.6275 -28.6275 -16.5470 -16.5470 -16.4862 -16.4862 -10.5782 -10.5782 -10.2489 -10.2489 -10.0511 -10.0511 -9.6244 -9.6244 -8.1535 -8.1535 -7.9543 -7.9543 -7.8894 -7.8894 -7.1038 -7.1038 -7.0180 -7.0180 -3.2073 -3.2073 -3.0850 -3.0850 -1.3572 -1.3572 -1.2064 -1.2064 -1.1446 -1.1446 -1.0750 -1.0750 -0.0213 -0.0213 3.6298 3.6298 4.0042 4.0042 4.1534 4.1534 5.8813 5.8813 6.4463 6.4463 6.5376 6.5376 6.7780 6.7780 6.8717 6.8717 7.0421 7.0421 7.0748 7.0748 7.2847 7.2847 7.6084 7.6084 7.7236 7.7236 7.7979 7.7979 8.0817 8.0817 8.1170 8.1170 8.4864 8.4864 12.4957 12.4957 14.6091 14.6091 14.8004 14.8004 14.9234 14.9234 15.2354 15.2354 15.3160 15.3160 15.4282 15.4282 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 0.0000 0.0000 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 ( 5442 PWs) bands (ev): -28.6275 -28.6275 -16.5420 -16.5420 -16.4865 -16.4865 -10.4278 -10.4278 -10.2573 -10.2573 -10.0939 -10.0939 -9.9407 -9.9407 -7.9009 -7.9009 -7.8078 -7.8078 -7.7251 -7.7251 -7.2789 -7.2789 -7.2644 -7.2644 -3.1438 -3.1438 -3.0638 -3.0638 -1.2910 -1.2910 -1.1478 -1.1478 -1.0819 -1.0819 -1.0383 -1.0383 -0.0898 -0.0898 3.8661 3.8661 4.1980 4.1980 4.2022 4.2022 5.5349 5.5349 6.4425 6.4425 6.5059 6.5059 6.5068 6.5068 6.6421 6.6421 7.0142 7.0142 7.0366 7.0366 7.3979 7.3979 7.4066 7.4066 7.6795 7.6795 7.7045 7.7045 7.8239 7.8239 7.8422 7.8422 8.5728 8.5728 12.2030 12.2030 14.8964 14.8964 15.1745 15.1745 15.2693 15.2693 15.4443 15.4443 15.7272 15.7272 15.7618 15.7618 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 0.0000 0.0000 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 ( 5430 PWs) bands (ev): -28.6275 -28.6275 -16.5278 -16.5278 -16.4989 -16.4989 -10.5082 -10.5082 -10.2593 -10.2593 -10.0732 -10.0732 -9.8291 -9.8291 -8.0121 -8.0121 -7.9303 -7.9303 -7.6950 -7.6950 -7.3208 -7.3208 -7.1003 -7.1003 -3.1057 -3.1057 -3.0659 -3.0659 -1.2433 -1.2433 -1.1467 -1.1467 -1.0384 -1.0384 -1.0211 -1.0211 -0.0287 -0.0287 3.7621 3.7621 4.0518 4.0518 4.2836 4.2836 5.5711 5.5711 6.2927 6.2927 6.3849 6.3849 6.4841 6.4841 6.7530 6.7530 6.9943 6.9943 7.0680 7.0680 7.2965 7.2965 7.5201 7.5201 7.5563 7.5563 7.7075 7.7075 7.7668 7.7668 7.8223 7.8223 8.4742 8.4742 12.3228 12.3228 15.2154 15.2154 15.4898 15.4898 15.5620 15.5620 15.6289 15.6289 15.8417 15.8417 15.9042 15.9042 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 0.0000 0.0000 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 ( 5410 PWs) bands (ev): -28.6275 -28.6275 -16.5197 -16.5197 -16.5106 -16.5106 -10.6430 -10.6430 -10.2416 -10.2416 -10.0379 -10.0379 -9.4865 -9.4865 -8.2486 -8.2486 -8.1267 -8.1267 -7.8927 -7.8927 -7.0746 -7.0746 -6.9233 -6.9233 -3.1360 -3.1360 -3.0984 -3.0984 -1.2543 -1.2543 -1.2048 -1.2048 -1.0985 -1.0985 -1.0523 -1.0523 0.0915 0.0915 3.4916 3.4916 3.8997 3.8997 4.1236 4.1236 5.9401 5.9401 6.1533 6.1533 6.4849 6.4849 6.7675 6.7675 7.0009 7.0009 7.0342 7.0342 7.0639 7.0639 7.0829 7.0829 7.5796 7.5796 7.7072 7.7072 7.7344 7.7344 8.0522 8.0522 8.1618 8.1618 8.3097 8.3097 12.6993 12.6993 14.9788 14.9788 15.1005 15.1005 15.2364 15.2364 15.3534 15.3534 15.4388 15.4388 15.8791 15.8791 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 0.0000 0.0000 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 ( 5430 PWs) bands (ev): -28.6275 -28.6275 -16.5470 -16.5470 -16.4862 -16.4862 -10.5782 -10.5782 -10.2489 -10.2489 -10.0511 -10.0511 -9.6244 -9.6244 -8.1535 -8.1535 -7.9543 -7.9543 -7.8894 -7.8894 -7.1038 -7.1038 -7.0180 -7.0180 -3.2073 -3.2073 -3.0850 -3.0850 -1.3572 -1.3572 -1.2064 -1.2064 -1.1446 -1.1446 -1.0750 -1.0750 -0.0213 -0.0213 3.6298 3.6298 4.0042 4.0042 4.1534 4.1534 5.8813 5.8813 6.4463 6.4463 6.5376 6.5376 6.7780 6.7780 6.8717 6.8717 7.0421 7.0421 7.0748 7.0748 7.2847 7.2847 7.6084 7.6084 7.7236 7.7236 7.7979 7.7979 8.0817 8.0817 8.1170 8.1170 8.4864 8.4864 12.4957 12.4957 14.6091 14.6091 14.8004 14.8004 14.9234 14.9234 15.2354 15.2354 15.3160 15.3160 15.4282 15.4282 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 0.0000 0.0000 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 ( 5422 PWs) bands (ev): -28.6275 -28.6275 -16.5557 -16.5557 -16.4807 -16.4807 -10.5881 -10.5881 -10.2498 -10.2498 -10.0448 -10.0448 -9.5540 -9.5540 -8.1891 -8.1891 -8.1118 -8.1118 -7.7333 -7.7333 -7.1737 -7.1737 -6.9213 -6.9213 -3.2590 -3.2590 -3.0937 -3.0937 -1.4195 -1.4195 -1.2807 -1.2807 -1.1538 -1.1538 -1.0934 -1.0934 -0.0449 -0.0449 3.5747 3.5747 3.9591 3.9591 4.2272 4.2272 6.0775 6.0775 6.4415 6.4415 6.5456 6.5456 6.7291 6.7291 7.0467 7.0467 7.0582 7.0582 7.2594 7.2594 7.3201 7.3201 7.6369 7.6369 7.7257 7.7257 7.8329 7.8329 8.2593 8.2593 8.3089 8.3089 8.4143 8.4143 12.5310 12.5310 14.2817 14.2817 14.6407 14.6407 14.6581 14.6581 14.9821 14.9822 15.2389 15.2390 15.2591 15.2591 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 0.0000 0.0000 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 ( 5436 PWs) bands (ev): -28.6275 -28.6275 -16.5257 -16.5257 -16.5024 -16.5024 -10.5668 -10.5668 -10.2611 -10.2611 -10.0673 -10.0673 -9.6724 -9.6724 -8.2268 -8.2268 -7.9049 -7.9049 -7.7376 -7.7376 -7.2730 -7.2730 -6.9982 -6.9982 -3.1219 -3.1219 -3.0731 -3.0731 -1.2549 -1.2549 -1.1512 -1.1512 -1.0629 -1.0629 -1.0422 -1.0422 0.0140 0.0140 3.6129 3.6129 4.0428 4.0428 4.2168 4.2168 5.7786 5.7786 6.0981 6.0981 6.4945 6.4945 6.5420 6.5420 6.8800 6.8800 7.0317 7.0317 7.2083 7.2083 7.2390 7.2390 7.4717 7.4717 7.5650 7.5650 7.6277 7.6277 7.7498 7.7498 8.1467 8.1467 8.3609 8.3609 12.4775 12.4775 15.1108 15.1108 15.3931 15.3931 15.5023 15.5023 15.6656 15.6656 15.7764 15.7764 15.8214 15.8215 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 0.0000 0.0000 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 ( 5410 PWs) bands (ev): -28.6275 -28.6275 -16.5197 -16.5197 -16.5106 -16.5106 -10.6430 -10.6430 -10.2416 -10.2416 -10.0379 -10.0379 -9.4865 -9.4865 -8.2486 -8.2486 -8.1267 -8.1267 -7.8927 -7.8927 -7.0746 -7.0746 -6.9233 -6.9233 -3.1360 -3.1360 -3.0984 -3.0984 -1.2543 -1.2543 -1.2048 -1.2048 -1.0985 -1.0985 -1.0523 -1.0523 0.0915 0.0915 3.4916 3.4916 3.8997 3.8997 4.1236 4.1236 5.9401 5.9401 6.1533 6.1533 6.4849 6.4849 6.7675 6.7675 7.0009 7.0009 7.0342 7.0342 7.0639 7.0639 7.0829 7.0829 7.5796 7.5796 7.7072 7.7072 7.7344 7.7344 8.0522 8.0522 8.1618 8.1618 8.3097 8.3097 12.6993 12.6993 14.9788 14.9788 15.1005 15.1005 15.2364 15.2364 15.3534 15.3534 15.4388 15.4388 15.8791 15.8791 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 0.0000 0.0000 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 ( 5436 PWs) bands (ev): -28.6275 -28.6275 -16.5257 -16.5257 -16.5024 -16.5024 -10.5668 -10.5668 -10.2611 -10.2611 -10.0673 -10.0673 -9.6724 -9.6724 -8.2268 -8.2268 -7.9049 -7.9049 -7.7376 -7.7376 -7.2730 -7.2730 -6.9982 -6.9982 -3.1219 -3.1219 -3.0731 -3.0731 -1.2549 -1.2549 -1.1512 -1.1512 -1.0629 -1.0629 -1.0422 -1.0422 0.0140 0.0140 3.6129 3.6129 4.0428 4.0428 4.2168 4.2168 5.7786 5.7786 6.0981 6.0981 6.4945 6.4945 6.5420 6.5420 6.8800 6.8800 7.0317 7.0317 7.2083 7.2083 7.2390 7.2390 7.4717 7.4717 7.5650 7.5650 7.6277 7.6277 7.7498 7.7498 8.1467 8.1467 8.3609 8.3609 12.4775 12.4775 15.1108 15.1108 15.3931 15.3931 15.5023 15.5023 15.6656 15.6656 15.7764 15.7764 15.8215 15.8215 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 0.0000 0.0000 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 ( 5430 PWs) bands (ev): -28.6275 -28.6275 -16.5278 -16.5278 -16.4989 -16.4989 -10.5082 -10.5082 -10.2593 -10.2593 -10.0732 -10.0732 -9.8291 -9.8291 -8.0121 -8.0121 -7.9303 -7.9303 -7.6950 -7.6950 -7.3208 -7.3208 -7.1003 -7.1003 -3.1057 -3.1057 -3.0659 -3.0659 -1.2433 -1.2433 -1.1467 -1.1467 -1.0384 -1.0384 -1.0211 -1.0211 -0.0287 -0.0287 3.7621 3.7621 4.0518 4.0518 4.2836 4.2836 5.5711 5.5711 6.2927 6.2927 6.3849 6.3849 6.4841 6.4841 6.7530 6.7530 6.9943 6.9943 7.0680 7.0680 7.2965 7.2965 7.5201 7.5201 7.5563 7.5563 7.7075 7.7075 7.7668 7.7668 7.8223 7.8223 8.4742 8.4742 12.3228 12.3228 15.2154 15.2154 15.4898 15.4898 15.5620 15.5620 15.6289 15.6289 15.8417 15.8417 15.9043 15.9043 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 0.0000 0.0000 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 10.3582 ev ! total energy = -424.49126998 Ry Harris-Foulkes estimate = -424.49126999 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.40639809 Ry hartree contribution = 80.31905788 Ry xc contribution = -115.05769469 Ry ewald contribution = -321.34623508 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Ba2CaTeO6.save init_run : 1.87s CPU 1.97s WALL ( 1 calls) electrons : 89.68s CPU 90.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.41s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.91s CPU 76.77s WALL ( 15 calls) sum_band : 11.65s CPU 11.74s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 2.02s CPU 2.04s WALL ( 16 calls) mix_rho : 0.06s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 589 calls) cegterg : 73.56s CPU 74.31s WALL ( 285 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.57s WALL ( 285 calls) addusdens : 1.63s CPU 1.65s WALL ( 15 calls) Called by *egterg: h_psi : 43.68s CPU 44.20s WALL ( 1514 calls) s_psi : 3.18s CPU 3.12s WALL ( 1514 calls) g_psi : 0.05s CPU 0.08s WALL ( 1210 calls) cdiaghg : 20.25s CPU 20.48s WALL ( 1495 calls) cegterg:over : 2.68s CPU 2.69s WALL ( 1210 calls) cegterg:upda : 2.38s CPU 2.31s WALL ( 1210 calls) cegterg:last : 0.77s CPU 0.77s WALL ( 298 calls) cdiaghg:chol : 1.30s CPU 1.22s WALL ( 1495 calls) cdiaghg:inve : 0.83s CPU 0.85s WALL ( 1495 calls) cdiaghg:para : 1.57s CPU 1.59s WALL ( 2990 calls) Called by h_psi: h_psi:vloc : 37.06s CPU 37.53s WALL ( 1514 calls) h_psi:vnl : 6.46s CPU 6.53s WALL ( 1514 calls) add_vuspsi : 3.40s CPU 3.42s WALL ( 1514 calls) General routines calbec : 4.14s CPU 4.19s WALL ( 1799 calls) fft : 0.18s CPU 0.19s WALL ( 480 calls) ffts : 0.04s CPU 0.03s WALL ( 124 calls) fftw : 40.63s CPU 41.14s WALL ( 324000 calls) interpolate : 0.07s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 12.33s CPU 12.56s WALL ( 324604 calls) PWSCF : 1m36.24s CPU 1m38.57s WALL This run was terminated on: 14: 7:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=