Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:16:29 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 84 50 14 3064 1411 214 Max 85 51 15 3069 1435 217 Sum 3037 1813 511 110371 51109 7727 bravais-lattice index = 14 lattice parameter (alat) = 10.8476 a.u. unit-cell volume = 902.5757 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 10.847581 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Zn 12.00 65.40900 Zn( 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: 110371 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51109 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 364, 98) NL pseudopotentials 0.62 Mb ( 182, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3069) G-vector shells 0.01 Mb ( 677) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 364, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 222, 2, 98) 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 81.96193, renormalised to 82.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 14.5 secs total energy = -625.49371680 Ry Harris-Foulkes estimate = -628.07096688 Ry estimated scf accuracy < 3.34966214 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 4.4 total cpu time spent up to now is 23.6 secs total energy = -625.71326410 Ry Harris-Foulkes estimate = -629.28405489 Ry estimated scf accuracy < 8.70726214 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 4.7 total cpu time spent up to now is 31.4 secs total energy = -627.39800441 Ry Harris-Foulkes estimate = -627.47906705 Ry estimated scf accuracy < 0.20711319 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 5.1 total cpu time spent up to now is 38.8 secs total energy = -627.45661404 Ry Harris-Foulkes estimate = -627.46645321 Ry estimated scf accuracy < 0.02351467 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 5.7 total cpu time spent up to now is 48.6 secs total energy = -627.46371568 Ry Harris-Foulkes estimate = -627.46539612 Ry estimated scf accuracy < 0.00336730 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 3.8 total cpu time spent up to now is 55.4 secs total energy = -627.46409679 Ry Harris-Foulkes estimate = -627.46455691 Ry estimated scf accuracy < 0.00089022 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.2 total cpu time spent up to now is 61.8 secs total energy = -627.46427906 Ry Harris-Foulkes estimate = -627.46428476 Ry estimated scf accuracy < 0.00002378 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 4.0 total cpu time spent up to now is 70.3 secs total energy = -627.46428940 Ry Harris-Foulkes estimate = -627.46428955 Ry estimated scf accuracy < 0.00000053 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-10, avg # of iterations = 3.1 total cpu time spent up to now is 76.7 secs total energy = -627.46428946 Ry Harris-Foulkes estimate = -627.46428948 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.9 total cpu time spent up to now is 84.4 secs total energy = -627.46428949 Ry Harris-Foulkes estimate = -627.46428949 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-11, avg # of iterations = 3.2 total cpu time spent up to now is 90.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -63.2234 -63.2234 -34.7943 -34.7943 -25.3011 -25.3011 -25.3011 -25.3011 -14.8999 -14.8999 -14.6863 -14.6863 -7.3493 -7.3493 -6.7329 -6.7329 -6.7329 -6.7329 -5.9999 -5.9999 -5.5327 -5.5327 -5.5327 -5.5327 -1.9205 -1.9205 -1.4228 -1.4228 -0.2129 -0.2129 -0.2129 -0.2129 0.5353 0.5353 0.5353 0.5353 4.5866 4.5866 4.5866 4.5866 4.6322 4.6322 5.4588 5.4588 5.4588 5.4588 5.5465 5.5465 6.4228 6.4228 6.5594 6.5594 6.5594 6.5594 7.1518 7.1518 7.1518 7.1518 7.3159 7.3159 8.0452 8.0452 8.0452 8.0452 8.9395 8.9395 8.9395 8.9395 8.9550 8.9550 9.5003 9.5003 9.6675 9.6675 9.6675 9.6675 10.1985 10.1985 10.2169 10.2169 10.2169 10.2169 14.5872 14.5872 14.5872 14.5872 14.7287 14.7287 14.8788 14.8788 15.1171 15.1171 15.1171 15.1171 16.5076 16.5076 16.5462 16.5462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6357 PWs) bands (ev): -63.2233 -63.2233 -34.7943 -34.7943 -25.3013 -25.3013 -25.3011 -25.3011 -14.8734 -14.8734 -14.7022 -14.7022 -7.3769 -7.3769 -6.7598 -6.7598 -6.7580 -6.7580 -6.0374 -6.0374 -5.6149 -5.6149 -5.5175 -5.5175 -1.7769 -1.7769 -1.3924 -1.3924 -0.0901 -0.0901 0.0387 0.0387 0.5221 0.5221 0.6160 0.6160 4.7010 4.7010 4.7074 4.7074 4.9349 4.9349 5.4157 5.4157 5.4578 5.4578 5.5400 5.5400 6.2162 6.2162 6.3145 6.3145 6.3598 6.3598 6.5051 6.5051 6.6024 6.6024 7.3262 7.3262 8.1861 8.1861 8.4552 8.4552 8.8109 8.8109 8.8313 8.8313 9.0134 9.0134 9.1288 9.1288 9.5991 9.5991 9.6932 9.6932 10.0785 10.0785 10.1241 10.1241 10.1350 10.1350 14.5633 14.5633 14.6270 14.6270 14.9002 14.9002 15.1934 15.1934 15.6573 15.6573 15.6768 15.6768 16.8431 16.8432 16.8521 16.8523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6384 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3017 -25.3017 -25.3012 -25.3012 -14.8115 -14.8115 -14.7469 -14.7469 -7.4192 -7.4192 -6.8012 -6.8012 -6.7970 -6.7970 -6.1364 -6.1364 -5.6971 -5.6971 -5.4942 -5.4942 -1.5316 -1.5316 -1.3684 -1.3684 0.1652 0.1652 0.4524 0.4524 0.5315 0.5315 0.7287 0.7287 5.0119 5.0119 5.0522 5.0522 5.2947 5.2947 5.4248 5.4248 5.4489 5.4489 5.6130 5.6130 5.6951 5.6951 5.7293 5.7293 5.9764 5.9764 6.0926 6.0926 6.1971 6.1971 6.6944 6.6944 8.3065 8.3065 8.4065 8.4065 8.5269 8.5269 8.6880 8.6880 8.8844 8.8844 9.1541 9.1541 9.6854 9.6854 9.7334 9.7334 9.9208 9.9208 9.9512 9.9512 10.1127 10.1127 14.5104 14.5104 14.6259 14.6259 14.9021 14.9021 15.7735 15.7735 16.8705 16.8705 16.9468 16.9468 17.3601 17.3601 17.4929 17.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6357 PWs) bands (ev): -63.2233 -63.2233 -34.7943 -34.7943 -25.3013 -25.3013 -25.3011 -25.3011 -14.8734 -14.8734 -14.7022 -14.7022 -7.3769 -7.3769 -6.7598 -6.7598 -6.7580 -6.7580 -6.0374 -6.0374 -5.6149 -5.6149 -5.5175 -5.5175 -1.7769 -1.7769 -1.3924 -1.3924 -0.0901 -0.0901 0.0387 0.0387 0.5221 0.5221 0.6160 0.6160 4.7010 4.7010 4.7074 4.7074 4.9349 4.9349 5.4157 5.4157 5.4578 5.4578 5.5400 5.5400 6.2162 6.2162 6.3145 6.3145 6.3598 6.3598 6.5051 6.5051 6.6024 6.6024 7.3262 7.3262 8.1861 8.1861 8.4552 8.4552 8.8109 8.8109 8.8313 8.8313 9.0134 9.0134 9.1288 9.1288 9.5991 9.5991 9.6932 9.6932 10.0785 10.0785 10.1241 10.1241 10.1350 10.1350 14.5633 14.5633 14.6270 14.6270 14.9002 14.9002 15.1934 15.1934 15.6573 15.6573 15.6768 15.6768 16.8439 16.8471 16.8474 16.8544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6390 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3014 -25.3014 -25.3012 -25.3012 -14.8667 -14.8667 -14.7052 -14.7052 -7.3964 -7.3964 -6.8092 -6.8092 -6.7249 -6.7249 -6.0342 -6.0342 -5.5992 -5.5992 -5.5580 -5.5580 -1.7249 -1.7249 -1.3792 -1.3792 -0.0027 -0.0027 0.0715 0.0715 0.5800 0.5800 0.5855 0.5855 4.5860 4.5860 4.5980 4.5980 5.2697 5.2697 5.3915 5.3915 5.4810 5.4810 5.5312 5.5312 5.8461 5.8461 6.2420 6.2420 6.2979 6.2979 6.3345 6.3345 7.1481 7.1481 7.4311 7.4311 7.9260 7.9260 8.3504 8.3504 8.6789 8.6789 8.9573 8.9573 8.9725 8.9725 9.3647 9.3647 9.4433 9.4433 9.4849 9.4849 10.0002 10.0002 10.0494 10.0494 10.1867 10.1867 14.4185 14.4185 14.7884 14.7884 15.0816 15.0816 15.1099 15.1099 15.7031 15.7031 15.7987 15.7987 16.5787 16.5787 17.2314 17.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6374 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3017 -25.3017 -25.3013 -25.3013 -14.8227 -14.8227 -14.7337 -14.7337 -7.4432 -7.4432 -6.8712 -6.8712 -6.7503 -6.7503 -6.0782 -6.0782 -5.6814 -5.6814 -5.5353 -5.5353 -1.5133 -1.5133 -1.3420 -1.3420 0.2166 0.2166 0.4595 0.4595 0.5506 0.5506 0.6916 0.6916 4.6992 4.6992 4.7367 4.7367 5.1241 5.1241 5.2605 5.2605 5.4730 5.4730 5.5378 5.5378 5.8204 5.8204 6.0255 6.0255 6.0872 6.0872 6.2740 6.2740 6.5011 6.5011 7.2385 7.2385 8.0707 8.0707 8.4071 8.4071 8.5801 8.5801 8.7278 8.7278 8.8497 8.8497 9.0623 9.0623 9.4454 9.4454 9.6129 9.6129 9.8044 9.8044 9.9076 9.9076 10.0683 10.0683 14.3582 14.3582 14.8070 14.8070 15.1274 15.1274 15.1663 15.1663 16.6009 16.6009 16.8287 16.8287 17.3424 17.3424 17.8451 17.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6403 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3013 -25.3013 -14.7825 -14.7825 -14.7681 -14.7681 -7.4476 -7.4476 -6.8789 -6.8789 -6.7974 -6.7974 -6.0983 -6.0983 -5.6933 -5.6933 -5.5328 -5.5328 -1.4146 -1.4146 -1.3495 -1.3495 0.3503 0.3503 0.4824 0.4824 0.6564 0.6564 0.7104 0.7104 4.6745 4.6745 5.0302 5.0302 5.2144 5.2144 5.3263 5.3263 5.3968 5.3968 5.5299 5.5299 5.6209 5.6209 5.7304 5.7304 5.9167 5.9167 6.0385 6.0385 6.5448 6.5448 7.2079 7.2079 8.2575 8.2575 8.3471 8.3471 8.4641 8.4641 8.6158 8.6158 8.7211 8.7211 9.0375 9.0375 9.4242 9.4242 9.7330 9.7330 9.7720 9.7720 9.8703 9.8703 9.9745 9.9745 14.4550 14.4550 14.7302 14.7302 15.0505 15.0505 15.3596 15.3596 17.4103 17.4103 17.5490 17.5490 17.7314 17.7314 17.7783 17.7783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6373 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3015 -25.3015 -25.3012 -25.3012 -14.8376 -14.8376 -14.7250 -14.7250 -7.4139 -7.4139 -6.8013 -6.8013 -6.7948 -6.7948 -6.0682 -6.0682 -5.6717 -5.6717 -5.5229 -5.5229 -1.5993 -1.5993 -1.3575 -1.3575 0.1100 0.1100 0.3326 0.3326 0.5398 0.5398 0.6694 0.6694 4.5769 4.5769 5.0340 5.0340 5.3174 5.3174 5.4325 5.4325 5.4810 5.4810 5.5700 5.5700 5.7162 5.7162 5.9624 5.9624 6.0871 6.0871 6.1533 6.1533 6.2355 6.2355 7.6161 7.6161 7.9474 7.9474 8.6180 8.6180 8.6810 8.6810 8.8518 8.8518 8.9174 8.9174 8.9534 8.9534 9.2431 9.2431 9.7175 9.7175 9.9450 9.9450 10.0065 10.0065 10.1000 10.1000 14.5558 14.5558 14.6595 14.6595 14.9715 14.9715 15.4282 15.4282 16.4109 16.4109 16.4506 16.4506 17.0948 17.0948 17.3875 17.3875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6384 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3017 -25.3017 -25.3012 -25.3012 -14.8115 -14.8115 -14.7469 -14.7469 -7.4192 -7.4192 -6.8012 -6.8012 -6.7970 -6.7970 -6.1364 -6.1364 -5.6971 -5.6971 -5.4942 -5.4942 -1.5316 -1.5316 -1.3684 -1.3684 0.1652 0.1652 0.4524 0.4524 0.5315 0.5315 0.7287 0.7287 5.0119 5.0119 5.0522 5.0522 5.2947 5.2947 5.4248 5.4248 5.4489 5.4489 5.6130 5.6130 5.6951 5.6951 5.7293 5.7293 5.9764 5.9764 6.0926 6.0926 6.1971 6.1971 6.6944 6.6944 8.3065 8.3065 8.4065 8.4065 8.5269 8.5269 8.6880 8.6880 8.8844 8.8844 9.1541 9.1541 9.6854 9.6854 9.7334 9.7334 9.9208 9.9208 9.9512 9.9512 10.1127 10.1127 14.5104 14.5104 14.6259 14.6259 14.9021 14.9021 15.7735 15.7735 16.8705 16.8705 16.9468 16.9468 17.3601 17.3601 17.4929 17.4929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6374 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3017 -25.3017 -25.3013 -25.3013 -14.8227 -14.8227 -14.7337 -14.7337 -7.4432 -7.4432 -6.8712 -6.8712 -6.7503 -6.7503 -6.0782 -6.0782 -5.6814 -5.6814 -5.5353 -5.5353 -1.5133 -1.5133 -1.3420 -1.3420 0.2166 0.2166 0.4595 0.4595 0.5506 0.5506 0.6916 0.6916 4.6992 4.6992 4.7367 4.7367 5.1241 5.1241 5.2605 5.2605 5.4730 5.4730 5.5378 5.5378 5.8204 5.8204 6.0255 6.0255 6.0872 6.0872 6.2740 6.2740 6.5011 6.5011 7.2385 7.2385 8.0707 8.0707 8.4071 8.4071 8.5801 8.5801 8.7278 8.7278 8.8497 8.8497 9.0623 9.0623 9.4454 9.4454 9.6129 9.6129 9.8044 9.8044 9.9076 9.9076 10.0683 10.0683 14.3582 14.3582 14.8070 14.8070 15.1274 15.1274 15.1663 15.1663 16.6009 16.6009 16.8287 16.8287 17.3424 17.3424 17.8451 17.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6378 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3014 -25.3014 -14.8117 -14.8117 -14.7355 -14.7355 -7.5058 -7.5058 -6.9291 -6.9291 -6.7117 -6.7117 -6.0787 -6.0787 -5.6987 -5.6987 -5.5462 -5.5462 -1.3974 -1.3974 -1.3075 -1.3075 0.3646 0.3646 0.6131 0.6131 0.6627 0.6627 0.6636 0.6636 4.3800 4.3800 4.5793 4.5793 4.8682 4.8682 5.0422 5.0422 5.4251 5.4251 5.5188 5.5188 5.9107 5.9107 5.9160 5.9160 6.0537 6.0537 7.0216 7.0216 7.1509 7.1509 7.2930 7.2930 7.6141 7.6141 8.1434 8.1434 8.3037 8.3037 8.8089 8.8089 9.0308 9.0308 9.1121 9.1121 9.2241 9.2241 9.2891 9.2891 9.6355 9.6355 9.7043 9.7043 10.1478 10.1478 14.0906 14.0906 14.2909 14.2909 15.2351 15.2351 15.5268 15.5268 16.6826 16.6826 17.0906 17.0906 17.8054 17.8054 18.0849 18.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6399 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3014 -25.3014 -14.7907 -14.7907 -14.7529 -14.7529 -7.4997 -7.4997 -6.9529 -6.9529 -6.7456 -6.7456 -6.0755 -6.0755 -5.6897 -5.6897 -5.5601 -5.5601 -1.3341 -1.3341 -1.3099 -1.3099 0.4688 0.4688 0.5948 0.5948 0.6767 0.6767 0.7354 0.7354 4.3663 4.3663 4.6938 4.6938 4.8999 4.8999 5.0779 5.0779 5.4329 5.4329 5.5249 5.5249 5.7250 5.7250 5.8136 5.8136 5.9503 5.9503 6.4540 6.4540 7.1406 7.1406 7.7779 7.7779 8.0023 8.0023 8.1484 8.1484 8.3821 8.3821 8.4406 8.4406 8.8432 8.8432 9.0016 9.0016 9.0678 9.0678 9.5268 9.5268 9.6089 9.6089 9.6474 9.6474 10.0533 10.0533 14.1670 14.1670 14.4586 14.4586 15.1359 15.1359 15.4127 15.4127 17.1806 17.1806 17.6815 17.6815 17.9458 17.9458 18.1312 18.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6403 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3013 -25.3013 -14.7825 -14.7825 -14.7681 -14.7681 -7.4476 -7.4476 -6.8789 -6.8789 -6.7974 -6.7974 -6.0983 -6.0983 -5.6933 -5.6933 -5.5328 -5.5328 -1.4146 -1.4146 -1.3495 -1.3495 0.3503 0.3503 0.4824 0.4824 0.6564 0.6564 0.7104 0.7104 4.6745 4.6745 5.0302 5.0302 5.2144 5.2144 5.3263 5.3263 5.3968 5.3968 5.5299 5.5299 5.6209 5.6209 5.7304 5.7304 5.9167 5.9167 6.0385 6.0385 6.5448 6.5448 7.2079 7.2079 8.2575 8.2575 8.3471 8.3471 8.4641 8.4641 8.6158 8.6158 8.7211 8.7211 9.0375 9.0375 9.4242 9.4242 9.7330 9.7330 9.7720 9.7720 9.8703 9.8703 9.9745 9.9745 14.4550 14.4550 14.7302 14.7302 15.0505 15.0505 15.3596 15.3596 17.4103 17.4103 17.5490 17.5490 17.7314 17.7314 17.7783 17.7783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6374 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3017 -25.3017 -25.3013 -25.3013 -14.8227 -14.8227 -14.7337 -14.7337 -7.4432 -7.4432 -6.8712 -6.8712 -6.7503 -6.7503 -6.0782 -6.0782 -5.6814 -5.6814 -5.5353 -5.5353 -1.5133 -1.5133 -1.3420 -1.3420 0.2166 0.2166 0.4595 0.4595 0.5506 0.5506 0.6916 0.6916 4.6992 4.6992 4.7367 4.7367 5.1241 5.1241 5.2605 5.2605 5.4730 5.4730 5.5378 5.5378 5.8204 5.8204 6.0255 6.0255 6.0872 6.0872 6.2740 6.2740 6.5011 6.5011 7.2385 7.2385 8.0707 8.0707 8.4071 8.4071 8.5801 8.5801 8.7278 8.7278 8.8497 8.8497 9.0623 9.0623 9.4454 9.4454 9.6129 9.6129 9.8044 9.8044 9.9076 9.9076 10.0683 10.0683 14.3582 14.3582 14.8070 14.8070 15.1274 15.1274 15.1663 15.1663 16.6009 16.6009 16.8287 16.8287 17.3424 17.3424 17.8451 17.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6373 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3015 -25.3015 -25.3012 -25.3012 -14.8376 -14.8376 -14.7250 -14.7250 -7.4139 -7.4139 -6.8013 -6.8013 -6.7948 -6.7948 -6.0682 -6.0682 -5.6717 -5.6717 -5.5229 -5.5229 -1.5993 -1.5993 -1.3575 -1.3575 0.1100 0.1100 0.3326 0.3326 0.5398 0.5398 0.6694 0.6694 4.5769 4.5769 5.0340 5.0340 5.3174 5.3174 5.4325 5.4325 5.4810 5.4810 5.5700 5.5700 5.7162 5.7162 5.9624 5.9624 6.0871 6.0871 6.1533 6.1533 6.2355 6.2355 7.6161 7.6161 7.9474 7.9474 8.6180 8.6180 8.6810 8.6810 8.8518 8.8518 8.9174 8.9174 8.9534 8.9534 9.2431 9.2431 9.7175 9.7175 9.9450 9.9450 10.0065 10.0065 10.1000 10.1000 14.5558 14.5558 14.6595 14.6595 14.9715 14.9715 15.4282 15.4282 16.4109 16.4109 16.4506 16.4506 17.0948 17.0949 17.3875 17.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6403 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3014 -25.3014 -14.7895 -14.7895 -14.7567 -14.7567 -7.4739 -7.4739 -6.9418 -6.9418 -6.7640 -6.7640 -6.0702 -6.0702 -5.6771 -5.6771 -5.5682 -5.5682 -1.3685 -1.3685 -1.3179 -1.3179 0.4329 0.4329 0.5718 0.5718 0.6499 0.6499 0.7046 0.7046 4.4405 4.4405 4.7730 4.7730 5.1178 5.1178 5.2535 5.2535 5.4320 5.4320 5.5110 5.5110 5.7192 5.7192 5.7619 5.7619 5.9342 5.9342 5.9841 5.9841 7.0989 7.0989 7.6288 7.6288 7.9713 7.9713 8.2979 8.2979 8.5517 8.5517 8.7055 8.7055 8.8014 8.8014 8.9071 8.9071 8.9802 8.9802 9.5860 9.5860 9.6440 9.6440 9.7935 9.7935 9.9710 9.9710 14.4040 14.4040 14.6619 14.6619 14.9102 14.9102 15.3894 15.3894 17.2470 17.2470 17.6208 17.6208 17.8944 17.8945 17.9797 17.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6403 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3013 -25.3013 -14.7825 -14.7825 -14.7681 -14.7681 -7.4476 -7.4476 -6.8789 -6.8789 -6.7974 -6.7974 -6.0983 -6.0983 -5.6933 -5.6933 -5.5328 -5.5328 -1.4146 -1.4146 -1.3495 -1.3495 0.3503 0.3503 0.4824 0.4824 0.6564 0.6564 0.7104 0.7104 4.6745 4.6745 5.0302 5.0302 5.2144 5.2144 5.3263 5.3263 5.3968 5.3968 5.5299 5.5299 5.6209 5.6209 5.7304 5.7304 5.9167 5.9167 6.0385 6.0385 6.5448 6.5448 7.2079 7.2079 8.2575 8.2575 8.3471 8.3471 8.4641 8.4641 8.6158 8.6158 8.7211 8.7211 9.0375 9.0375 9.4242 9.4242 9.7330 9.7330 9.7720 9.7720 9.8703 9.8703 9.9745 9.9745 14.4550 14.4550 14.7302 14.7302 15.0505 15.0505 15.3596 15.3596 17.4103 17.4103 17.5490 17.5490 17.7314 17.7314 17.7783 17.7783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6403 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3014 -25.3014 -14.7895 -14.7895 -14.7567 -14.7567 -7.4739 -7.4739 -6.9418 -6.9418 -6.7640 -6.7640 -6.0702 -6.0702 -5.6771 -5.6771 -5.5682 -5.5682 -1.3685 -1.3685 -1.3179 -1.3179 0.4329 0.4329 0.5718 0.5718 0.6499 0.6499 0.7046 0.7046 4.4405 4.4405 4.7730 4.7730 5.1178 5.1178 5.2535 5.2535 5.4320 5.4320 5.5110 5.5110 5.7192 5.7192 5.7619 5.7619 5.9342 5.9342 5.9841 5.9841 7.0989 7.0989 7.6288 7.6288 7.9713 7.9713 8.2979 8.2979 8.5517 8.5517 8.7055 8.7055 8.8014 8.8014 8.9071 8.9071 8.9802 8.9802 9.5860 9.5860 9.6440 9.6440 9.7935 9.7935 9.9710 9.9710 14.4040 14.4040 14.6619 14.6619 14.9102 14.9102 15.3894 15.3894 17.2470 17.2470 17.6208 17.6208 17.8943 17.8945 17.9797 17.9798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6399 PWs) bands (ev): -63.2233 -63.2233 -34.7944 -34.7944 -25.3018 -25.3018 -25.3014 -25.3014 -14.7907 -14.7907 -14.7529 -14.7529 -7.4997 -7.4997 -6.9529 -6.9529 -6.7456 -6.7456 -6.0755 -6.0755 -5.6897 -5.6897 -5.5601 -5.5601 -1.3341 -1.3341 -1.3099 -1.3099 0.4688 0.4688 0.5948 0.5948 0.6767 0.6767 0.7354 0.7354 4.3663 4.3663 4.6938 4.6938 4.8999 4.8999 5.0779 5.0779 5.4329 5.4329 5.5249 5.5249 5.7250 5.7250 5.8136 5.8136 5.9503 5.9503 6.4540 6.4540 7.1406 7.1406 7.7779 7.7779 8.0023 8.0023 8.1484 8.1484 8.3821 8.3821 8.4406 8.4406 8.8432 8.8432 9.0016 9.0016 9.0678 9.0678 9.5268 9.5268 9.6089 9.6089 9.6474 9.6474 10.0533 10.0533 14.1670 14.1670 14.4586 14.4586 15.1359 15.1359 15.4127 15.4127 17.1806 17.1806 17.6815 17.6815 17.9458 17.9458 18.1310 18.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 13.0708 ev ! total energy = -627.46428949 Ry Harris-Foulkes estimate = -627.46428949 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.85391398 Ry hartree contribution = 156.98572892 Ry xc contribution = -173.76230483 Ry ewald contribution = -420.83379959 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2ZnWO6.save init_run : 2.38s CPU 2.52s WALL ( 1 calls) electrons : 83.50s CPU 84.42s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 70.92s CPU 71.70s WALL ( 11 calls) sum_band : 10.89s CPU 11.00s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 1.60s CPU 1.66s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.19s WALL ( 437 calls) cegterg : 68.91s CPU 69.59s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.21s WALL ( 209 calls) addusdens : 1.36s CPU 1.37s WALL ( 11 calls) Called by *egterg: h_psi : 41.61s CPU 42.04s WALL ( 1141 calls) s_psi : 2.80s CPU 2.79s WALL ( 1141 calls) g_psi : 0.10s CPU 0.08s WALL ( 913 calls) cdiaghg : 18.56s CPU 18.77s WALL ( 1122 calls) cegterg:over : 2.68s CPU 2.69s WALL ( 913 calls) cegterg:upda : 2.24s CPU 2.27s WALL ( 913 calls) cegterg:last : 0.69s CPU 0.70s WALL ( 209 calls) cdiaghg:chol : 1.08s CPU 1.12s WALL ( 1122 calls) cdiaghg:inve : 0.82s CPU 0.82s WALL ( 1122 calls) cdiaghg:para : 1.44s CPU 1.50s WALL ( 2244 calls) Called by h_psi: h_psi:vloc : 35.66s CPU 36.09s WALL ( 1141 calls) h_psi:vnl : 5.80s CPU 5.79s WALL ( 1141 calls) add_vuspsi : 3.02s CPU 3.05s WALL ( 1141 calls) General routines calbec : 3.79s CPU 3.71s WALL ( 1350 calls) fft : 0.13s CPU 0.15s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 39.63s CPU 40.14s WALL ( 272056 calls) interpolate : 0.07s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 12.70s CPU 12.91s WALL ( 272504 calls) PWSCF : 1m30.95s CPU 1m33.69s WALL This run was terminated on: 14:18: 3 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=