Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 7:16 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 Fe.rel-pbe-n-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 3080 1420 216 Max 85 51 15 3084 1441 220 Sum 3049 1813 511 110947 51445 7799 bravais-lattice index = 14 lattice parameter (alat) = 10.8703 a.u. unit-cell volume = 908.2579 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 10.870297 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 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: 110947 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51445 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 370, 94) NL pseudopotentials 0.63 Mb ( 185, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3084) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 370, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.64 Mb ( 222, 2, 94) 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 77.96481, renormalised to 78.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 83.7 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 13.4 secs total energy = -537.96594199 Ry Harris-Foulkes estimate = -540.86472177 Ry estimated scf accuracy < 3.76700183 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 4.5 total cpu time spent up to now is 22.7 secs total energy = -535.90510308 Ry Harris-Foulkes estimate = -543.93872733 Ry estimated scf accuracy < 25.95196957 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 5.1 total cpu time spent up to now is 31.2 secs total energy = -538.98841606 Ry Harris-Foulkes estimate = -542.60182979 Ry estimated scf accuracy < 30.56084641 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 4.4 total cpu time spent up to now is 37.6 secs total energy = -540.28593573 Ry Harris-Foulkes estimate = -540.43390707 Ry estimated scf accuracy < 0.50995194 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 3.5 total cpu time spent up to now is 43.6 secs total energy = -540.26912102 Ry Harris-Foulkes estimate = -540.34410507 Ry estimated scf accuracy < 0.15595163 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 4.3 total cpu time spent up to now is 50.9 secs total energy = -540.31681166 Ry Harris-Foulkes estimate = -540.32484566 Ry estimated scf accuracy < 0.02524214 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-05, avg # of iterations = 2.3 total cpu time spent up to now is 56.1 secs total energy = -540.31697104 Ry Harris-Foulkes estimate = -540.31904797 Ry estimated scf accuracy < 0.00418268 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-06, avg # of iterations = 6.5 total cpu time spent up to now is 65.4 secs total energy = -540.31844667 Ry Harris-Foulkes estimate = -540.31847675 Ry estimated scf accuracy < 0.00015754 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 2.4 total cpu time spent up to now is 70.8 secs total energy = -540.31845762 Ry Harris-Foulkes estimate = -540.31846490 Ry estimated scf accuracy < 0.00003550 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 3.6 total cpu time spent up to now is 76.4 secs total energy = -540.31846083 Ry Harris-Foulkes estimate = -540.31846208 Ry estimated scf accuracy < 0.00000653 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-09, avg # of iterations = 4.0 total cpu time spent up to now is 83.9 secs total energy = -540.31846235 Ry Harris-Foulkes estimate = -540.31846270 Ry estimated scf accuracy < 0.00000190 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 1.0 total cpu time spent up to now is 88.6 secs total energy = -540.31846232 Ry Harris-Foulkes estimate = -540.31846245 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-10, avg # of iterations = 3.1 total cpu time spent up to now is 95.2 secs total energy = -540.31846243 Ry Harris-Foulkes estimate = -540.31846247 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.2 total cpu time spent up to now is 99.9 secs total energy = -540.31846241 Ry Harris-Foulkes estimate = -540.31846244 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 4.0 total cpu time spent up to now is 107.6 secs total energy = -540.31846244 Ry Harris-Foulkes estimate = -540.31846245 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 112.3 secs total energy = -540.31846243 Ry Harris-Foulkes estimate = -540.31846244 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 118.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -63.9396 -63.9396 -35.4002 -35.4002 -25.7672 -25.7672 -25.7672 -25.7672 -15.0416 -15.0416 -14.8310 -14.8310 -7.4923 -7.4923 -6.8496 -6.8496 -6.8496 -6.8496 -6.3667 -6.3667 -6.0175 -6.0175 -6.0175 -6.0175 -2.0581 -2.0581 -1.5731 -1.5731 -0.3435 -0.3435 -0.3435 -0.3435 0.3819 0.3819 0.3819 0.3819 4.6917 4.6917 5.3332 5.3332 5.3332 5.3332 6.2528 6.2528 6.5411 6.5411 6.5411 6.5411 7.0414 7.0414 7.6944 7.6944 7.6944 7.6944 8.6604 8.6604 8.6604 8.6604 8.6760 8.6760 9.2549 9.2549 9.4167 9.4167 9.4167 9.4167 9.8012 9.8012 9.8195 9.8195 9.8195 9.8195 10.8383 10.8383 10.8383 10.8383 10.9578 10.9578 12.0368 12.0368 12.0368 12.0368 13.9869 13.9869 13.9869 13.9869 14.3111 14.3111 14.9363 14.9363 14.9363 14.9363 16.4272 16.4272 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 0.0000 0.0000 0.0000 0.0000 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 ( 6408 PWs) bands (ev): -63.9396 -63.9396 -35.4002 -35.4002 -25.7674 -25.7674 -25.7672 -25.7672 -15.0157 -15.0157 -14.8467 -14.8467 -7.5110 -7.5110 -6.8781 -6.8781 -6.8760 -6.8760 -6.4092 -6.4092 -6.0939 -6.0939 -6.0027 -6.0027 -1.9191 -1.9191 -1.5391 -1.5391 -0.2225 -0.2225 -0.0974 -0.0974 0.3729 0.3729 0.4701 0.4701 4.9510 4.9510 5.3377 5.3377 5.3444 5.3444 6.1067 6.1067 6.3179 6.3179 6.4323 6.4323 6.9086 6.9086 7.4777 7.4777 7.6773 7.6773 8.3629 8.3629 8.3775 8.3775 8.7409 8.7409 8.8018 8.8018 9.0982 9.0982 9.1759 9.1759 9.6311 9.6311 9.6602 9.6602 9.7200 9.7200 11.0211 11.0211 11.0695 11.0695 11.1626 11.1626 12.2932 12.2932 12.3191 12.3191 13.8977 13.8977 13.9325 13.9325 14.2606 14.2606 15.4500 15.4500 15.4588 15.4588 16.7946 16.7949 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 0.0000 0.0000 0.0000 0.0000 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 ( 6426 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7673 -25.7673 -14.9548 -14.9548 -14.8909 -14.8909 -7.5359 -7.5359 -6.9214 -6.9214 -6.9164 -6.9164 -6.5333 -6.5333 -6.1558 -6.1558 -5.9807 -5.9807 -1.6721 -1.6721 -1.5184 -1.5184 0.0365 0.0365 0.3024 0.3024 0.3898 0.3898 0.5900 0.5900 5.2681 5.2681 5.3433 5.3433 5.3693 5.3693 5.9464 5.9464 6.1484 6.1484 6.2443 6.2443 6.4254 6.4254 7.3563 7.3563 7.6478 7.6478 7.8173 7.8173 7.9931 7.9931 8.0564 8.0564 8.8278 8.8278 8.9066 8.9066 8.9092 8.9092 9.3261 9.3261 9.3619 9.3619 9.5234 9.5234 11.3204 11.3204 11.3594 11.3594 11.4343 11.4343 12.6849 12.6849 12.7514 12.7514 13.7088 13.7088 13.7926 13.7926 14.1324 14.1324 16.6172 16.6172 16.6738 16.6738 17.2175 17.2176 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 0.0000 0.0000 0.0000 0.0000 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 ( 6408 PWs) bands (ev): -63.9396 -63.9396 -35.4002 -35.4002 -25.7674 -25.7674 -25.7672 -25.7672 -15.0157 -15.0157 -14.8467 -14.8467 -7.5110 -7.5110 -6.8781 -6.8781 -6.8760 -6.8760 -6.4092 -6.4092 -6.0939 -6.0939 -6.0027 -6.0027 -1.9191 -1.9191 -1.5391 -1.5391 -0.2225 -0.2225 -0.0974 -0.0974 0.3729 0.3729 0.4701 0.4701 4.9510 4.9510 5.3377 5.3377 5.3444 5.3444 6.1067 6.1067 6.3179 6.3179 6.4323 6.4323 6.9086 6.9086 7.4777 7.4777 7.6773 7.6773 8.3629 8.3629 8.3775 8.3775 8.7409 8.7409 8.8018 8.8018 9.0982 9.0982 9.1759 9.1759 9.6311 9.6311 9.6602 9.6602 9.7200 9.7200 11.0211 11.0211 11.0695 11.0695 11.1626 11.1626 12.2932 12.2932 12.3191 12.3191 13.8977 13.8977 13.9325 13.9325 14.2606 14.2606 15.4500 15.4500 15.4588 15.4588 16.7948 16.7949 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 0.0000 0.0000 0.0000 0.0000 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 ( 6430 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7674 -25.7674 -25.7673 -25.7673 -15.0092 -15.0092 -14.8496 -14.8496 -7.5304 -7.5304 -6.9320 -6.9320 -6.8411 -6.8411 -6.4006 -6.4006 -6.0769 -6.0769 -6.0451 -6.0451 -1.8702 -1.8702 -1.5235 -1.5235 -0.1400 -0.1400 -0.0635 -0.0635 0.4293 0.4293 0.4472 0.4472 4.8452 4.8452 5.3309 5.3309 5.4552 5.4552 6.0300 6.0300 6.2882 6.2882 6.3450 6.3450 6.9589 6.9589 7.4923 7.4923 7.5841 7.5841 8.4035 8.4035 8.4805 8.4805 8.4818 8.4818 8.6669 8.6669 9.1204 9.1204 9.1717 9.1717 9.5030 9.5030 9.5501 9.5501 9.7901 9.7901 10.8792 10.8792 11.2279 11.2279 11.3014 11.3014 12.0380 12.0380 12.4860 12.4860 13.8700 13.8700 13.9973 13.9973 14.3237 14.3237 15.5314 15.5314 15.6207 15.6207 16.4556 16.4556 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 0.0000 0.0000 0.0000 0.0000 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 ( 6419 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7677 -25.7677 -25.7674 -25.7674 -14.9660 -14.9660 -14.8777 -14.8777 -7.5659 -7.5659 -7.0068 -7.0068 -6.8690 -6.8690 -6.4470 -6.4470 -6.1503 -6.1503 -6.0182 -6.0182 -1.6624 -1.6624 -1.4844 -1.4844 0.0785 0.0785 0.3179 0.3179 0.4084 0.4084 0.5566 0.5566 4.8635 4.8635 5.3243 5.3243 5.5221 5.5221 5.7702 5.7702 6.1264 6.1264 6.1619 6.1619 6.8183 6.8183 7.3503 7.3503 7.6170 7.6170 8.0290 8.0290 8.0750 8.0750 8.3673 8.3673 8.6639 8.6639 8.7889 8.7889 8.9173 8.9173 9.1918 9.1918 9.2455 9.2455 9.6593 9.6593 11.1049 11.1049 11.4471 11.4471 11.5104 11.5104 12.3015 12.3015 12.6350 12.6350 13.7440 13.7440 13.9588 13.9588 14.3026 14.3026 16.3536 16.3536 16.6088 16.6088 16.6912 16.6912 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 0.0000 0.0000 0.0000 0.0000 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 ( 6440 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7674 -25.7674 -14.9260 -14.9260 -14.9120 -14.9120 -7.5609 -7.5609 -7.0293 -7.0293 -6.9182 -6.9182 -6.4663 -6.4663 -6.1545 -6.1545 -6.0143 -6.0143 -1.5552 -1.5552 -1.5010 -1.5010 0.2226 0.2226 0.3347 0.3347 0.5155 0.5155 0.5677 0.5677 4.9273 4.9273 5.3078 5.3078 5.4123 5.4123 5.8751 5.8751 6.0071 6.0071 6.1182 6.1182 6.6784 6.6784 7.3678 7.3678 7.6224 7.6224 7.8940 7.8940 8.0164 8.0164 8.0902 8.0902 8.5876 8.5876 8.7392 8.7392 8.7965 8.7965 9.1746 9.1746 9.2333 9.2333 9.4461 9.4461 11.3779 11.3779 11.4477 11.4477 11.5260 11.5260 12.4865 12.4865 12.7142 12.7142 13.6829 13.6829 13.8826 13.8826 14.2359 14.2359 16.9459 16.9459 17.2162 17.2162 17.3497 17.3498 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 0.0000 0.0000 0.0000 0.0000 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 ( 6419 PWs) bands (ev): -63.9396 -63.9396 -35.4002 -35.4002 -25.7676 -25.7676 -25.7673 -25.7673 -14.9805 -14.9805 -14.8692 -14.8692 -7.5376 -7.5376 -6.9270 -6.9270 -6.9208 -6.9208 -6.4370 -6.4370 -6.1445 -6.1445 -6.0057 -6.0057 -1.7455 -1.7455 -1.5016 -1.5016 -0.0248 -0.0248 0.1918 0.1918 0.3949 0.3949 0.5302 0.5302 5.0146 5.0146 5.3453 5.3453 5.5033 5.5033 5.8257 5.8257 6.1789 6.1789 6.2627 6.2627 6.7539 6.7539 7.3676 7.3676 7.6370 7.6370 8.0279 8.0279 8.2661 8.2661 8.3710 8.3710 8.6883 8.6883 8.8737 8.8737 8.9261 8.9261 9.4162 9.4162 9.4519 9.4519 9.5569 9.5569 11.2127 11.2127 11.2941 11.2941 11.3822 11.3822 12.2576 12.2576 12.7206 12.7206 13.8007 13.8007 13.8865 13.8865 14.2323 14.2323 16.1063 16.1063 16.2786 16.2786 17.1023 17.1023 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 0.0000 0.0000 0.0000 0.0000 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 ( 6426 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7673 -25.7673 -14.9548 -14.9548 -14.8909 -14.8909 -7.5359 -7.5359 -6.9214 -6.9214 -6.9164 -6.9164 -6.5333 -6.5333 -6.1558 -6.1558 -5.9807 -5.9807 -1.6721 -1.6721 -1.5184 -1.5184 0.0365 0.0365 0.3024 0.3024 0.3898 0.3898 0.5900 0.5900 5.2681 5.2681 5.3433 5.3433 5.3693 5.3693 5.9464 5.9464 6.1484 6.1484 6.2443 6.2443 6.4254 6.4254 7.3563 7.3563 7.6478 7.6478 7.8173 7.8173 7.9931 7.9931 8.0564 8.0564 8.8278 8.8278 8.9066 8.9066 8.9092 8.9092 9.3261 9.3261 9.3619 9.3619 9.5234 9.5234 11.3204 11.3204 11.3594 11.3594 11.4343 11.4343 12.6849 12.6849 12.7514 12.7514 13.7088 13.7088 13.7926 13.7926 14.1324 14.1324 16.6172 16.6172 16.6738 16.6738 17.2175 17.2176 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 0.0000 0.0000 0.0000 0.0000 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 ( 6419 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7677 -25.7677 -25.7674 -25.7674 -14.9660 -14.9660 -14.8777 -14.8777 -7.5659 -7.5659 -7.0068 -7.0068 -6.8690 -6.8690 -6.4470 -6.4470 -6.1503 -6.1503 -6.0182 -6.0182 -1.6624 -1.6624 -1.4844 -1.4844 0.0785 0.0785 0.3179 0.3179 0.4084 0.4084 0.5566 0.5566 4.8635 4.8635 5.3243 5.3243 5.5221 5.5221 5.7702 5.7702 6.1264 6.1264 6.1619 6.1619 6.8183 6.8183 7.3503 7.3503 7.6170 7.6170 8.0290 8.0290 8.0750 8.0750 8.3673 8.3673 8.6639 8.6639 8.7889 8.7889 8.9173 8.9173 9.1918 9.1918 9.2455 9.2455 9.6593 9.6593 11.1049 11.1049 11.4471 11.4471 11.5104 11.5104 12.3015 12.3015 12.6350 12.6350 13.7440 13.7440 13.9588 13.9588 14.3026 14.3026 16.3536 16.3536 16.6088 16.6088 16.6912 16.6912 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 0.0000 0.0000 0.0000 0.0000 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 ( 6430 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7674 -25.7674 -14.9554 -14.9554 -14.8793 -14.8793 -7.6331 -7.6331 -7.0672 -7.0672 -6.8274 -6.8274 -6.4428 -6.4428 -6.1667 -6.1667 -6.0276 -6.0276 -1.5552 -1.5552 -1.4435 -1.4435 0.2150 0.2150 0.4711 0.4711 0.5144 0.5144 0.5530 0.5530 4.5137 4.5137 5.2719 5.2719 5.3989 5.3989 5.7380 5.7380 5.9858 5.9858 6.0744 6.0744 6.9555 6.9555 7.2992 7.2992 7.8297 7.8297 7.9213 7.9213 8.0359 8.0359 8.4513 8.4513 8.4849 8.4849 8.8426 8.8426 8.9212 8.9212 8.9759 8.9759 9.0913 9.0913 9.7527 9.7527 10.9019 10.9019 11.5836 11.5836 11.6424 11.6424 12.0394 12.0394 12.3934 12.3934 13.6688 13.6688 14.1876 14.1876 14.5522 14.5522 16.1808 16.1808 16.5319 16.5320 16.9470 16.9470 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 0.0000 0.0000 0.0000 0.0000 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 ( 6445 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7675 -25.7675 -14.9346 -14.9346 -14.8966 -14.8966 -7.6196 -7.6196 -7.1056 -7.1056 -6.8651 -6.8651 -6.4343 -6.4343 -6.1537 -6.1537 -6.0383 -6.0383 -1.4897 -1.4897 -1.4488 -1.4488 0.3218 0.3218 0.4661 0.4661 0.5443 0.5443 0.5895 0.5895 4.5433 4.5433 5.2565 5.2565 5.3955 5.3955 5.7867 5.7867 5.8303 5.8303 6.0242 6.0242 6.9364 6.9364 7.3007 7.3007 7.6362 7.6362 7.9608 7.9608 8.1216 8.1216 8.5493 8.5493 8.5671 8.5671 8.7441 8.7441 8.7876 8.7876 8.8081 8.8081 8.8329 8.8329 9.6525 9.6525 11.1251 11.1251 11.5764 11.5764 11.6402 11.6402 12.2918 12.2918 12.3047 12.3047 13.6338 13.6338 14.1281 14.1281 14.4912 14.4912 16.3978 16.3978 16.9635 16.9635 17.4887 17.4887 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 0.0000 0.0000 0.0000 0.0000 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 ( 6440 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7674 -25.7674 -14.9260 -14.9260 -14.9120 -14.9120 -7.5609 -7.5609 -7.0293 -7.0293 -6.9182 -6.9182 -6.4663 -6.4663 -6.1545 -6.1545 -6.0143 -6.0143 -1.5552 -1.5552 -1.5010 -1.5010 0.2226 0.2226 0.3347 0.3347 0.5155 0.5155 0.5677 0.5677 4.9273 4.9273 5.3078 5.3078 5.4123 5.4123 5.8751 5.8751 6.0071 6.0071 6.1182 6.1182 6.6784 6.6784 7.3678 7.3678 7.6224 7.6224 7.8940 7.8940 8.0164 8.0164 8.0902 8.0902 8.5876 8.5876 8.7392 8.7392 8.7965 8.7965 9.1746 9.1746 9.2333 9.2333 9.4461 9.4461 11.3779 11.3779 11.4477 11.4477 11.5260 11.5260 12.4865 12.4865 12.7142 12.7142 13.6829 13.6829 13.8826 13.8826 14.2359 14.2359 16.9459 16.9459 17.2162 17.2162 17.3498 17.3498 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 0.0000 0.0000 0.0000 0.0000 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 ( 6419 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7677 -25.7677 -25.7674 -25.7674 -14.9660 -14.9660 -14.8777 -14.8777 -7.5659 -7.5659 -7.0068 -7.0068 -6.8690 -6.8690 -6.4470 -6.4470 -6.1503 -6.1503 -6.0182 -6.0182 -1.6624 -1.6624 -1.4844 -1.4844 0.0785 0.0785 0.3179 0.3179 0.4084 0.4084 0.5566 0.5566 4.8635 4.8635 5.3243 5.3243 5.5221 5.5221 5.7702 5.7702 6.1264 6.1264 6.1619 6.1619 6.8183 6.8183 7.3503 7.3503 7.6170 7.6170 8.0290 8.0290 8.0750 8.0750 8.3673 8.3673 8.6639 8.6639 8.7889 8.7889 8.9173 8.9173 9.1918 9.1918 9.2455 9.2455 9.6593 9.6593 11.1049 11.1049 11.4471 11.4471 11.5104 11.5104 12.3015 12.3015 12.6350 12.6350 13.7440 13.7440 13.9588 13.9588 14.3026 14.3026 16.3536 16.3536 16.6088 16.6088 16.6912 16.6912 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 0.0000 0.0000 0.0000 0.0000 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 ( 6419 PWs) bands (ev): -63.9396 -63.9396 -35.4002 -35.4002 -25.7676 -25.7676 -25.7673 -25.7673 -14.9805 -14.9805 -14.8692 -14.8692 -7.5376 -7.5376 -6.9270 -6.9270 -6.9208 -6.9208 -6.4370 -6.4370 -6.1445 -6.1445 -6.0057 -6.0057 -1.7455 -1.7455 -1.5016 -1.5016 -0.0248 -0.0248 0.1918 0.1918 0.3949 0.3949 0.5302 0.5302 5.0146 5.0146 5.3453 5.3453 5.5033 5.5033 5.8257 5.8257 6.1789 6.1789 6.2627 6.2627 6.7539 6.7539 7.3676 7.3676 7.6370 7.6370 8.0279 8.0279 8.2661 8.2661 8.3710 8.3710 8.6883 8.6883 8.8737 8.8737 8.9261 8.9261 9.4162 9.4162 9.4519 9.4519 9.5569 9.5569 11.2127 11.2127 11.2941 11.2941 11.3822 11.3822 12.2576 12.2576 12.7206 12.7206 13.8007 13.8007 13.8865 13.8865 14.2323 14.2323 16.1063 16.1063 16.2786 16.2786 17.1023 17.1023 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 0.0000 0.0000 0.0000 0.0000 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 ( 6447 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7675 -25.7675 -14.9332 -14.9332 -14.9006 -14.9006 -7.5896 -7.5896 -7.1002 -7.1002 -6.8830 -6.8830 -6.4277 -6.4277 -6.1420 -6.1420 -6.0465 -6.0465 -1.5188 -1.5188 -1.4611 -1.4611 0.2942 0.2942 0.4363 0.4363 0.5085 0.5085 0.5634 0.5634 4.6680 4.6680 5.3113 5.3113 5.5190 5.5190 5.6489 5.6489 5.9037 5.9037 6.0628 6.0628 6.9188 6.9188 7.3210 7.3210 7.5205 7.5205 8.0736 8.0736 8.2241 8.2241 8.2767 8.2767 8.5703 8.5703 8.6264 8.6264 8.6979 8.6979 8.8190 8.8190 9.2423 9.2423 9.5138 9.5138 11.2747 11.2747 11.4780 11.4780 11.6198 11.6198 12.2605 12.2605 12.5410 12.5410 13.7189 13.7189 13.9312 13.9312 14.4311 14.4311 16.6927 16.6927 16.9914 16.9914 17.6164 17.6165 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 0.0000 0.0000 0.0000 0.0000 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 ( 6440 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7674 -25.7674 -14.9260 -14.9260 -14.9120 -14.9120 -7.5609 -7.5609 -7.0293 -7.0293 -6.9182 -6.9182 -6.4663 -6.4663 -6.1545 -6.1545 -6.0143 -6.0143 -1.5552 -1.5552 -1.5010 -1.5010 0.2226 0.2226 0.3347 0.3347 0.5155 0.5155 0.5677 0.5677 4.9273 4.9273 5.3078 5.3078 5.4123 5.4123 5.8751 5.8751 6.0071 6.0071 6.1182 6.1182 6.6784 6.6784 7.3678 7.3678 7.6224 7.6224 7.8940 7.8940 8.0164 8.0164 8.0902 8.0902 8.5876 8.5876 8.7392 8.7392 8.7965 8.7965 9.1746 9.1746 9.2333 9.2333 9.4461 9.4461 11.3779 11.3779 11.4477 11.4477 11.5260 11.5260 12.4865 12.4865 12.7142 12.7142 13.6829 13.6829 13.8826 13.8826 14.2359 14.2359 16.9459 16.9459 17.2162 17.2162 17.3497 17.3497 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 0.0000 0.0000 0.0000 0.0000 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 ( 6447 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7675 -25.7675 -14.9332 -14.9332 -14.9006 -14.9006 -7.5896 -7.5896 -7.1002 -7.1002 -6.8830 -6.8830 -6.4277 -6.4277 -6.1420 -6.1420 -6.0465 -6.0465 -1.5188 -1.5188 -1.4611 -1.4611 0.2942 0.2942 0.4363 0.4363 0.5085 0.5085 0.5634 0.5634 4.6680 4.6680 5.3113 5.3113 5.5190 5.5190 5.6489 5.6489 5.9037 5.9037 6.0628 6.0628 6.9188 6.9188 7.3210 7.3210 7.5205 7.5205 8.0736 8.0736 8.2241 8.2241 8.2767 8.2767 8.5703 8.5703 8.6264 8.6264 8.6979 8.6979 8.8190 8.8190 9.2423 9.2423 9.5138 9.5138 11.2747 11.2747 11.4780 11.4780 11.6198 11.6198 12.2605 12.2605 12.5410 12.5410 13.7189 13.7189 13.9312 13.9312 14.4311 14.4311 16.6927 16.6927 16.9914 16.9914 17.6164 17.6165 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 0.0000 0.0000 0.0000 0.0000 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 ( 6445 PWs) bands (ev): -63.9396 -63.9396 -35.4003 -35.4003 -25.7678 -25.7678 -25.7675 -25.7675 -14.9346 -14.9346 -14.8966 -14.8966 -7.6196 -7.6196 -7.1056 -7.1056 -6.8651 -6.8651 -6.4343 -6.4343 -6.1537 -6.1537 -6.0383 -6.0383 -1.4897 -1.4897 -1.4488 -1.4488 0.3218 0.3218 0.4661 0.4661 0.5443 0.5443 0.5895 0.5895 4.5433 4.5433 5.2565 5.2565 5.3955 5.3955 5.7867 5.7867 5.8303 5.8303 6.0242 6.0242 6.9364 6.9364 7.3007 7.3007 7.6362 7.6362 7.9608 7.9608 8.1216 8.1216 8.5493 8.5493 8.5671 8.5671 8.7441 8.7441 8.7876 8.7876 8.8081 8.8081 8.8329 8.8329 9.6525 9.6525 11.1251 11.1251 11.5764 11.5764 11.6402 11.6402 12.2918 12.2918 12.3047 12.3047 13.6338 13.6338 14.1281 14.1281 14.4912 14.4912 16.3978 16.3978 16.9635 16.9635 17.4887 17.4887 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 0.0000 0.0000 0.0000 0.0000 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 11.8431 ev ! total energy = -540.31846244 Ry Harris-Foulkes estimate = -540.31846244 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -115.50482824 Ry hartree contribution = 111.66560204 Ry xc contribution = -156.74490889 Ry ewald contribution = -379.73432734 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Ba2FeWO6.save init_run : 2.44s CPU 2.54s WALL ( 1 calls) electrons : 111.50s CPU 112.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.92s CPU 1.94s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 93.32s CPU 94.30s WALL ( 17 calls) sum_band : 15.63s CPU 15.79s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.11s WALL ( 18 calls) newd : 2.36s CPU 2.41s WALL ( 18 calls) mix_rho : 0.09s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.28s WALL ( 665 calls) cegterg : 90.25s CPU 91.07s WALL ( 323 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.83s WALL ( 323 calls) addusdens : 1.99s CPU 2.01s WALL ( 17 calls) Called by *egterg: h_psi : 57.49s CPU 57.93s WALL ( 1492 calls) s_psi : 3.88s CPU 3.92s WALL ( 1492 calls) g_psi : 0.14s CPU 0.11s WALL ( 1150 calls) cdiaghg : 20.95s CPU 21.24s WALL ( 1473 calls) cegterg:over : 3.41s CPU 3.36s WALL ( 1150 calls) cegterg:upda : 2.58s CPU 2.68s WALL ( 1150 calls) cegterg:last : 0.94s CPU 0.95s WALL ( 323 calls) cdiaghg:chol : 1.21s CPU 1.26s WALL ( 1473 calls) cdiaghg:inve : 0.86s CPU 0.92s WALL ( 1473 calls) cdiaghg:para : 1.58s CPU 1.64s WALL ( 2946 calls) Called by h_psi: h_psi:vloc : 49.30s CPU 49.76s WALL ( 1492 calls) h_psi:vnl : 7.97s CPU 7.97s WALL ( 1492 calls) add_vuspsi : 4.27s CPU 4.28s WALL ( 1492 calls) General routines calbec : 5.11s CPU 5.08s WALL ( 1815 calls) fft : 0.23s CPU 0.22s WALL ( 542 calls) ffts : 0.05s CPU 0.04s WALL ( 140 calls) fftw : 55.22s CPU 55.55s WALL ( 378524 calls) interpolate : 0.12s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 17.10s CPU 17.65s WALL ( 379206 calls) PWSCF : 1m58.99s CPU 2m 1.65s WALL This run was terminated on: 14: 9:17 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=