Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:20 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 30 8 9449 1646 246 Max 98 31 9 9464 1677 259 Sum 3521 1101 305 340513 59637 8995 bravais-lattice index = 14 lattice parameter (alat) = 8.3163 a.u. unit-cell volume = 1247.6952 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 8.316306 celldm(2)= 1.000000 celldm(3)= 2.169287 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.169287 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.460981 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 4 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) F 7.00 18.99840 F( 1.00) Ba 10.00 137.32700 Ba( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1536603), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1536603), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1536603), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1536603), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1536603), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1536603), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1536603), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1536603), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1536603), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1536603), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 340513 G-vectors FFT dimensions: ( 72, 72, 150) Smooth grid: 59637 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 430, 82) NL pseudopotentials 0.64 Mb ( 215, 194) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9451) G-vector shells 0.03 Mb ( 4323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 430, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.49 Mb ( 194, 2, 82) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 67.95774, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 75.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.35E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.4 secs total energy = -465.15680877 Ry Harris-Foulkes estimate = -465.55782426 Ry estimated scf accuracy < 0.54783218 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 5.1 total cpu time spent up to now is 24.6 secs total energy = -465.16513549 Ry Harris-Foulkes estimate = -465.65897095 Ry estimated scf accuracy < 1.13237005 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 3.4 total cpu time spent up to now is 30.5 secs total energy = -465.41168508 Ry Harris-Foulkes estimate = -465.43227230 Ry estimated scf accuracy < 0.04754269 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-05, avg # of iterations = 4.5 total cpu time spent up to now is 37.0 secs total energy = -465.42118242 Ry Harris-Foulkes estimate = -465.42566056 Ry estimated scf accuracy < 0.01161052 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 3.9 total cpu time spent up to now is 43.0 secs total energy = -465.42364804 Ry Harris-Foulkes estimate = -465.42385182 Ry estimated scf accuracy < 0.00076452 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 8.2 total cpu time spent up to now is 51.1 secs total energy = -465.42381353 Ry Harris-Foulkes estimate = -465.42384979 Ry estimated scf accuracy < 0.00008700 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.5 total cpu time spent up to now is 56.8 secs total energy = -465.42382869 Ry Harris-Foulkes estimate = -465.42383269 Ry estimated scf accuracy < 0.00000955 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 63.2 secs total energy = -465.42383182 Ry Harris-Foulkes estimate = -465.42383179 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 69.1 secs total energy = -465.42383194 Ry Harris-Foulkes estimate = -465.42383198 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 74.5 secs total energy = -465.42383197 Ry Harris-Foulkes estimate = -465.42383198 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 3.6 total cpu time spent up to now is 80.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7469 PWs) bands (ev): -18.9602 -18.9602 -18.7756 -18.7756 -15.0113 -15.0113 -14.9921 -14.9921 -5.4733 -5.4733 -5.3721 -5.3721 -3.5832 -3.5832 -3.5653 -3.5653 -3.4437 -3.4437 -3.2901 -3.2901 -2.0682 -2.0682 -1.8480 -1.8480 -0.5644 -0.5644 -0.3698 -0.3698 -0.3311 -0.3311 -0.1121 -0.1121 0.3376 0.3376 0.4059 0.4059 0.4403 0.4403 0.5849 0.5849 0.7446 0.7446 1.0065 1.0065 3.0850 3.0850 3.1088 3.1088 3.1228 3.1228 3.1939 3.1939 3.7296 3.7296 3.7915 3.7915 4.5713 4.5713 6.8988 6.8988 6.9336 6.9336 7.8979 7.8979 8.6121 8.6121 8.7892 8.7892 9.6807 9.6807 9.9379 9.9379 10.4510 10.4510 11.2167 11.2167 12.5395 12.5396 13.1582 13.1582 13.3880 13.3883 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 0.0000 0.0000 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 0.1537 ( 7444 PWs) bands (ev): -18.9601 -18.9601 -18.7756 -18.7756 -15.0112 -15.0112 -14.9921 -14.9921 -5.4694 -5.4694 -5.3776 -5.3776 -3.5845 -3.5845 -3.5369 -3.5369 -3.4728 -3.4728 -3.2883 -3.2883 -2.0586 -2.0586 -1.8508 -1.8508 -0.5646 -0.5646 -0.3708 -0.3708 -0.3317 -0.3317 -0.1123 -0.1123 0.3432 0.3432 0.4053 0.4053 0.4402 0.4402 0.5844 0.5844 0.7446 0.7446 1.0076 1.0076 3.0160 3.0160 3.0863 3.0863 3.1130 3.1130 3.1997 3.1997 3.7247 3.7247 3.7864 3.7864 4.7336 4.7336 6.9074 6.9074 6.9403 6.9403 7.7257 7.7257 8.5908 8.5908 8.7751 8.7751 9.8015 9.8015 10.2446 10.2446 10.5891 10.5891 10.7843 10.7843 12.4920 12.4920 13.1177 13.1177 13.2119 13.2119 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 0.0000 0.0000 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 0.1429-0.0000 ( 7479 PWs) bands (ev): -18.9421 -18.9421 -18.7749 -18.7749 -15.0241 -15.0241 -15.0081 -15.0081 -5.4995 -5.4995 -5.3627 -5.3627 -3.6703 -3.6703 -3.5690 -3.5690 -3.3808 -3.3808 -3.3007 -3.3007 -2.0305 -2.0305 -1.8141 -1.8141 -0.5255 -0.5255 -0.3431 -0.3431 -0.3130 -0.3130 -0.0935 -0.0935 0.2685 0.2685 0.4157 0.4157 0.5281 0.5281 0.5726 0.5726 0.7501 0.7501 0.9336 0.9336 3.1236 3.1236 3.1272 3.1272 3.1782 3.1782 3.2169 3.2169 3.6961 3.6961 3.7602 3.7602 4.6226 4.6226 6.1423 6.1423 7.0425 7.0425 7.8751 7.8751 8.0237 8.0237 8.6337 8.6337 10.1330 10.1330 10.3931 10.3931 11.0258 11.0258 11.7839 11.7839 11.9111 11.9111 12.7962 12.7962 13.0818 13.0820 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 0.0000 0.0000 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 0.1429 0.1537 ( 7457 PWs) bands (ev): -18.9420 -18.9420 -18.7749 -18.7749 -15.0241 -15.0241 -15.0081 -15.0081 -5.4979 -5.4979 -5.3654 -5.3654 -3.6791 -3.6791 -3.5463 -3.5463 -3.3949 -3.3949 -3.2996 -3.2996 -2.0248 -2.0248 -1.8160 -1.8160 -0.5255 -0.5255 -0.3438 -0.3438 -0.3132 -0.3132 -0.0943 -0.0943 0.2687 0.2687 0.4156 0.4156 0.5298 0.5298 0.5724 0.5724 0.7512 0.7512 0.9345 0.9345 3.0910 3.0910 3.1247 3.1247 3.1435 3.1435 3.2191 3.2191 3.6959 3.6959 3.7748 3.7748 4.7000 4.7000 6.1034 6.1034 7.0543 7.0543 7.8055 7.8055 8.1228 8.1228 8.6195 8.6195 10.1865 10.1865 10.5606 10.5606 11.1165 11.1165 11.4537 11.4537 12.0674 12.0674 12.5722 12.5723 12.5911 12.5911 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 0.0000 0.0000 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 0.2857-0.0000 ( 7451 PWs) bands (ev): -18.8956 -18.8956 -18.7785 -18.7785 -15.0534 -15.0534 -15.0442 -15.0442 -5.5210 -5.5210 -5.3784 -5.3784 -3.7420 -3.7420 -3.5473 -3.5473 -3.3829 -3.3829 -3.3640 -3.3640 -1.9101 -1.9101 -1.7439 -1.7439 -0.4141 -0.4141 -0.2819 -0.2819 -0.2640 -0.2640 -0.0478 -0.0478 0.2938 0.2938 0.4002 0.4002 0.5139 0.5139 0.5574 0.5574 0.6948 0.6948 0.9001 0.9001 3.1891 3.1891 3.2127 3.2127 3.2630 3.2630 3.2900 3.2900 3.5918 3.5918 3.7277 3.7277 4.5838 4.5838 5.0684 5.0684 7.2873 7.2873 7.3958 7.3958 7.8709 7.8709 8.4292 8.4292 10.4780 10.4780 10.7184 10.7184 10.9501 10.9501 12.2293 12.2293 12.3237 12.3237 12.5205 12.5205 13.1477 13.1478 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 0.0000 0.0000 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 0.2857 0.1537 ( 7461 PWs) bands (ev): -18.8955 -18.8955 -18.7785 -18.7785 -15.0534 -15.0534 -15.0442 -15.0442 -5.5208 -5.5208 -5.3791 -5.3791 -3.7482 -3.7482 -3.5352 -3.5352 -3.3849 -3.3849 -3.3662 -3.3662 -1.9087 -1.9087 -1.7448 -1.7448 -0.4141 -0.4141 -0.2820 -0.2820 -0.2638 -0.2638 -0.0483 -0.0483 0.2935 0.2935 0.4003 0.4003 0.5142 0.5142 0.5574 0.5574 0.6948 0.6948 0.8989 0.8989 3.1883 3.1883 3.2138 3.2138 3.2663 3.2663 3.2976 3.2976 3.5893 3.5893 3.7329 3.7329 4.5540 4.5540 5.0005 5.0005 7.3566 7.3566 7.4895 7.4895 7.9353 7.9353 8.4161 8.4161 10.4503 10.4503 10.7030 10.7030 10.9408 10.9408 12.2080 12.2080 12.5146 12.5146 12.6437 12.6437 12.6896 12.6896 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 0.0000 0.0000 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 0.4286-0.0000 ( 7460 PWs) bands (ev): -18.8407 -18.8407 -18.7985 -18.7985 -15.0768 -15.0768 -15.0740 -15.0740 -5.4954 -5.4954 -5.4340 -5.4340 -3.7000 -3.7000 -3.5734 -3.5734 -3.4607 -3.4607 -3.4134 -3.4134 -1.7716 -1.7716 -1.7105 -1.7105 -0.2856 -0.2856 -0.2554 -0.2554 -0.1604 -0.1604 -0.0448 -0.0448 0.3786 0.3786 0.4097 0.4097 0.4412 0.4412 0.5072 0.5072 0.6506 0.6506 0.8729 0.8729 3.2665 3.2665 3.2829 3.2829 3.3336 3.3336 3.4022 3.4022 3.4674 3.4674 3.6389 3.6389 4.3869 4.3869 4.4774 4.4774 7.2980 7.2980 7.6148 7.6148 7.7784 7.7784 8.1327 8.1327 10.4597 10.4597 10.5980 10.5980 11.0828 11.0828 11.6686 11.6686 12.3106 12.3106 12.7276 12.7276 13.3954 13.3954 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 0.0000 0.0000 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 0.4286 0.1537 ( 7439 PWs) bands (ev): -18.8407 -18.8407 -18.7985 -18.7985 -15.0767 -15.0767 -15.0740 -15.0740 -5.4954 -5.4954 -5.4341 -5.4341 -3.7031 -3.7031 -3.5715 -3.5715 -3.4596 -3.4596 -3.4130 -3.4130 -1.7707 -1.7707 -1.7104 -1.7104 -0.2854 -0.2854 -0.2551 -0.2551 -0.1597 -0.1597 -0.0442 -0.0442 0.3787 0.3787 0.4102 0.4102 0.4420 0.4420 0.5072 0.5072 0.6534 0.6534 0.8737 0.8737 3.2686 3.2686 3.2844 3.2844 3.3325 3.3325 3.4117 3.4117 3.4736 3.4736 3.5815 3.5815 4.3804 4.3804 4.4624 4.4624 7.3800 7.3800 7.6727 7.6727 7.8021 7.8021 8.1328 8.1328 10.4859 10.4859 10.6193 10.6193 11.1183 11.1183 11.7831 11.7831 12.2898 12.2898 12.7825 12.7825 12.8615 12.8615 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 0.0000 0.0000 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 = 0.1429 0.1429-0.0000 ( 7473 PWs) bands (ev): -18.9247 -18.9247 -18.7733 -18.7733 -15.0373 -15.0373 -15.0238 -15.0238 -5.5199 -5.5199 -5.3576 -5.3576 -3.7172 -3.7172 -3.5616 -3.5616 -3.3899 -3.3899 -3.2870 -3.2870 -1.9970 -1.9970 -1.7899 -1.7899 -0.5064 -0.5064 -0.3121 -0.3121 -0.2913 -0.2913 -0.0778 -0.0778 0.2573 0.2573 0.4288 0.4288 0.5383 0.5383 0.5751 0.5751 0.7555 0.7555 0.8855 0.8855 3.1474 3.1474 3.1636 3.1636 3.2087 3.2087 3.2528 3.2528 3.6085 3.6085 3.7993 3.7993 4.6425 4.6425 6.1244 6.1244 6.4676 6.4676 7.8270 7.8270 8.0009 8.0009 8.0542 8.0542 10.7731 10.7731 10.9850 10.9850 11.0740 11.0740 11.9603 11.9603 12.1007 12.1007 12.2179 12.2179 12.6632 12.6632 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 0.0000 0.0000 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 = 0.1429 0.1429 0.1537 ( 7448 PWs) bands (ev): -18.9246 -18.9246 -18.7733 -18.7733 -15.0372 -15.0372 -15.0238 -15.0238 -5.5193 -5.5193 -5.3592 -5.3592 -3.7254 -3.7254 -3.5423 -3.5423 -3.3979 -3.3979 -3.2883 -3.2883 -1.9929 -1.9929 -1.7921 -1.7921 -0.5063 -0.5063 -0.3125 -0.3125 -0.2914 -0.2914 -0.0789 -0.0789 0.2564 0.2564 0.4288 0.4288 0.5384 0.5384 0.5754 0.5754 0.7564 0.7564 0.8860 0.8860 3.1455 3.1455 3.1607 3.1607 3.1701 3.1701 3.2524 3.2524 3.6352 3.6352 3.7957 3.7957 4.6699 4.6699 6.1299 6.1299 6.3975 6.3975 7.8246 7.8246 7.9866 7.9866 8.1942 8.1942 10.8977 10.8977 11.0741 11.0741 11.1607 11.1607 11.7573 11.7573 11.9335 11.9335 12.4078 12.4078 12.5913 12.5913 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 0.0000 0.0000 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 = 0.1429 0.2857-0.0000 ( 7468 PWs) bands (ev): -18.8804 -18.8804 -18.7744 -18.7744 -15.0672 -15.0672 -15.0594 -15.0594 -5.5380 -5.5380 -5.3737 -5.3737 -3.7578 -3.7578 -3.5448 -3.5448 -3.4346 -3.4346 -3.3196 -3.3196 -1.8957 -1.8957 -1.7410 -1.7410 -0.4398 -0.4398 -0.2779 -0.2779 -0.2053 -0.2053 -0.0331 -0.0331 0.3133 0.3133 0.4179 0.4179 0.4912 0.4912 0.5630 0.5630 0.6869 0.6869 0.9114 0.9114 3.1487 3.1487 3.2552 3.2552 3.2868 3.2868 3.3840 3.3840 3.4931 3.4931 3.7975 3.7975 4.5801 4.5801 5.1843 5.1843 6.7123 6.7123 7.3130 7.3130 7.7409 7.7409 7.9446 7.9446 10.8954 10.8954 10.9566 10.9566 11.2916 11.2916 12.0163 12.0163 12.1318 12.1318 12.7663 12.7663 13.1299 13.1300 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 0.0000 0.0000 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 = 0.1429 0.2857 0.1537 ( 7455 PWs) bands (ev): -18.8804 -18.8804 -18.7744 -18.7744 -15.0672 -15.0672 -15.0594 -15.0594 -5.5382 -5.5382 -5.3741 -5.3741 -3.7639 -3.7639 -3.5339 -3.5339 -3.4362 -3.4362 -3.3206 -3.3206 -1.8935 -1.8935 -1.7435 -1.7435 -0.4399 -0.4399 -0.2783 -0.2783 -0.2043 -0.2043 -0.0334 -0.0334 0.3130 0.3130 0.4182 0.4182 0.4915 0.4915 0.5632 0.5632 0.6872 0.6872 0.9075 0.9075 3.1549 3.1549 3.2567 3.2567 3.2908 3.2908 3.3828 3.3828 3.4944 3.4944 3.7981 3.7981 4.5591 4.5591 5.1427 5.1427 6.6885 6.6885 7.3778 7.3778 7.7894 7.7894 7.9809 7.9809 10.9109 10.9109 11.0366 11.0366 11.2900 11.2900 12.0691 12.0691 12.4371 12.4371 12.7420 12.7420 12.8939 12.8939 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 0.0000 0.0000 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 = 0.1429 0.4286-0.0000 ( 7441 PWs) bands (ev): -18.8289 -18.8289 -18.7907 -18.7907 -15.0914 -15.0914 -15.0883 -15.0883 -5.5209 -5.5209 -5.4182 -5.4182 -3.7065 -3.7065 -3.5750 -3.5750 -3.5083 -3.5083 -3.3634 -3.3634 -1.7809 -1.7809 -1.7232 -1.7232 -0.3393 -0.3393 -0.2673 -0.2673 -0.1059 -0.1059 -0.0243 -0.0243 0.3484 0.3484 0.4138 0.4138 0.4914 0.4914 0.5215 0.5215 0.6820 0.6820 0.8856 0.8856 3.1912 3.1912 3.3206 3.3206 3.3470 3.3470 3.3684 3.3684 3.5579 3.5579 3.7331 3.7331 4.4169 4.4169 4.5521 4.5521 7.1083 7.1083 7.2014 7.2014 7.5176 7.5176 7.6944 7.6944 10.7034 10.7034 10.7569 10.7569 11.4350 11.4350 11.7329 11.7329 12.3774 12.3774 12.7833 12.7833 13.2820 13.2821 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 0.0000 0.0000 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 = 0.1429 0.4286 0.1537 ( 7451 PWs) bands (ev): -18.8289 -18.8289 -18.7907 -18.7907 -15.0914 -15.0914 -15.0884 -15.0884 -5.5211 -5.5211 -5.4183 -5.4183 -3.7101 -3.7101 -3.5769 -3.5769 -3.5012 -3.5012 -3.3641 -3.3641 -1.7797 -1.7797 -1.7242 -1.7242 -0.3394 -0.3394 -0.2675 -0.2675 -0.1049 -0.1049 -0.0232 -0.0232 0.3483 0.3483 0.4136 0.4136 0.4919 0.4919 0.5225 0.5225 0.6858 0.6858 0.8863 0.8863 3.1741 3.1741 3.2957 3.2957 3.3396 3.3396 3.3597 3.3597 3.5661 3.5661 3.7232 3.7232 4.4442 4.4442 4.5649 4.5649 7.1057 7.1057 7.2192 7.2192 7.5313 7.5313 7.6987 7.6987 10.7873 10.7873 10.8680 10.8680 11.5082 11.5082 11.9121 11.9121 12.2202 12.2202 12.5565 12.5565 13.0606 13.0606 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 0.0000 0.0000 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 = 0.2857 0.2857-0.0000 ( 7455 PWs) bands (ev): -18.8426 -18.8426 -18.7683 -18.7683 -15.0986 -15.0986 -15.0936 -15.0936 -5.5534 -5.5534 -5.3857 -5.3857 -3.7672 -3.7672 -3.5511 -3.5511 -3.4512 -3.4512 -3.3444 -3.3444 -1.8536 -1.8536 -1.7412 -1.7412 -0.4466 -0.4466 -0.2795 -0.2795 -0.1036 -0.1036 0.0120 0.0120 0.3535 0.3535 0.4108 0.4108 0.4753 0.4753 0.5938 0.5938 0.6755 0.6755 0.9400 0.9400 3.0961 3.0961 3.3512 3.3512 3.3703 3.3703 3.4394 3.4394 3.4986 3.4986 3.8381 3.8381 4.5392 4.5392 5.2287 5.2287 6.0252 6.0252 7.0125 7.0125 7.4101 7.4101 7.4782 7.4782 10.7684 10.7684 10.8979 10.8979 11.5913 11.5913 11.6830 11.6830 13.0086 13.0086 13.2787 13.2787 13.5307 13.5307 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 0.0000 0.0000 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 = 0.2857 0.2857 0.1537 ( 7449 PWs) bands (ev): -18.8426 -18.8426 -18.7683 -18.7683 -15.0986 -15.0986 -15.0936 -15.0936 -5.5537 -5.5537 -5.3858 -5.3858 -3.7723 -3.7723 -3.5455 -3.5455 -3.4509 -3.4509 -3.3426 -3.3426 -1.8507 -1.8507 -1.7460 -1.7460 -0.4467 -0.4467 -0.2801 -0.2801 -0.1011 -0.1011 0.0131 0.0131 0.3534 0.3534 0.4107 0.4107 0.4771 0.4771 0.5942 0.5942 0.6766 0.6766 0.9333 0.9333 3.0900 3.0900 3.3507 3.3507 3.3703 3.3703 3.4402 3.4402 3.4994 3.4994 3.8318 3.8318 4.5586 4.5586 5.2256 5.2256 5.9839 5.9839 7.0131 7.0131 7.4101 7.4101 7.4904 7.4904 10.9036 10.9036 11.1571 11.1571 11.6200 11.6200 11.9638 11.9638 12.6639 12.6639 13.0351 13.0352 13.3503 13.3504 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 0.0000 0.0000 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 = 0.2857 0.4286-0.0000 ( 7433 PWs) bands (ev): -18.8010 -18.8010 -18.7742 -18.7742 -15.1242 -15.1242 -15.1214 -15.1214 -5.5402 -5.5402 -5.4208 -5.4208 -3.7178 -3.7178 -3.5980 -3.5980 -3.4722 -3.4722 -3.3796 -3.3796 -1.8025 -1.8025 -1.7587 -1.7587 -0.3983 -0.3983 -0.3189 -0.3189 -0.0283 -0.0283 0.0494 0.0494 0.3307 0.3307 0.3952 0.3952 0.5655 0.5655 0.5968 0.5968 0.7372 0.7372 0.8970 0.8970 3.1227 3.1227 3.2467 3.2467 3.4680 3.4680 3.5060 3.5060 3.6647 3.6647 3.8036 3.8036 4.5027 4.5027 4.7354 4.7354 6.3202 6.3202 6.7118 6.7118 7.0839 7.0839 7.1351 7.1351 10.6843 10.6843 10.7874 10.7874 11.5451 11.5451 11.6087 11.6087 13.2495 13.2495 13.2936 13.2936 13.5905 13.5905 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 0.0000 0.0000 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 = 0.2857 0.4286 0.1537 ( 7438 PWs) bands (ev): -18.8010 -18.8010 -18.7742 -18.7742 -15.1242 -15.1242 -15.1214 -15.1214 -5.5405 -5.5405 -5.4209 -5.4209 -3.7217 -3.7217 -3.5981 -3.5981 -3.4680 -3.4680 -3.3778 -3.3778 -1.8020 -1.8020 -1.7622 -1.7622 -0.3984 -0.3984 -0.3191 -0.3191 -0.0264 -0.0264 0.0525 0.0525 0.3305 0.3305 0.3949 0.3949 0.5668 0.5668 0.5976 0.5976 0.7444 0.7444 0.8999 0.8999 3.0818 3.0818 3.2012 3.2012 3.4690 3.4690 3.5090 3.5090 3.6645 3.6645 3.8005 3.8005 4.5756 4.5756 4.7706 4.7706 6.3115 6.3115 6.7073 6.7073 7.0379 7.0379 7.0979 7.0979 10.8960 10.8960 11.0500 11.0500 11.5397 11.5397 11.7225 11.7225 12.8554 12.8554 13.0626 13.0626 13.3854 13.3854 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 0.0000 0.0000 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 = 0.4286 0.4286-0.0000 ( 7438 PWs) bands (ev): -18.7743 -18.7743 -18.7646 -18.7646 -15.1503 -15.1503 -15.1487 -15.1487 -5.5236 -5.5236 -5.4553 -5.4553 -3.6951 -3.6951 -3.6136 -3.6136 -3.4457 -3.4457 -3.4243 -3.4243 -1.8166 -1.8166 -1.7984 -1.7984 -0.4166 -0.4166 -0.3820 -0.3820 0.0519 0.0519 0.1074 0.1074 0.3329 0.3329 0.3751 0.3751 0.6330 0.6330 0.6502 0.6502 0.7983 0.7983 0.8673 0.8673 3.1330 3.1330 3.1862 3.1862 3.6078 3.6078 3.6663 3.6663 3.6955 3.6955 3.7906 3.7906 4.6192 4.6192 4.7726 4.7726 6.0782 6.0782 6.4209 6.4209 6.5432 6.5432 6.6655 6.6655 10.6426 10.6426 10.7263 10.7263 11.4409 11.4409 11.5162 11.5162 13.4235 13.4235 13.7956 13.7956 13.8517 13.8517 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 0.0000 0.0000 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 = 0.4286 0.4286 0.1537 ( 7451 PWs) bands (ev): -18.7743 -18.7743 -18.7646 -18.7646 -15.1503 -15.1503 -15.1487 -15.1487 -5.5238 -5.5238 -5.4554 -5.4554 -3.6976 -3.6976 -3.6155 -3.6155 -3.4429 -3.4429 -3.4205 -3.4205 -1.8188 -1.8188 -1.8029 -1.8029 -0.4167 -0.4167 -0.3822 -0.3822 0.0545 0.0545 0.1113 0.1113 0.3333 0.3333 0.3749 0.3749 0.6337 0.6337 0.6502 0.6502 0.8110 0.8110 0.8774 0.8774 3.0889 3.0889 3.1496 3.1496 3.6073 3.6073 3.6673 3.6673 3.6922 3.6922 3.7852 3.7852 4.6729 4.6729 4.7797 4.7797 6.1078 6.1078 6.4169 6.4169 6.5219 6.5219 6.6324 6.6324 10.8823 10.8823 10.9898 10.9898 11.4426 11.4426 11.5286 11.5286 13.0642 13.0642 13.1992 13.1992 13.6736 13.6747 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 0.0000 0.0000 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 9.2571 ev ! total energy = -465.42383198 Ry Harris-Foulkes estimate = -465.42383198 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.09058059 Ry hartree contribution = 112.98384781 Ry xc contribution = -128.95043444 Ry ewald contribution = -313.36666476 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaCdAsF.save init_run : 2.46s CPU 2.70s WALL ( 1 calls) electrons : 70.29s CPU 74.72s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.39s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 55.91s CPU 56.68s WALL ( 12 calls) sum_band : 11.24s CPU 12.97s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.20s WALL ( 12 calls) newd : 2.94s CPU 4.99s WALL ( 12 calls) mix_rho : 0.11s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 500 calls) cegterg : 53.46s CPU 54.09s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.25s WALL ( 240 calls) addusdens : 2.64s CPU 4.31s WALL ( 12 calls) Called by *egterg: h_psi : 31.79s CPU 32.22s WALL ( 1232 calls) s_psi : 2.38s CPU 2.38s WALL ( 1232 calls) g_psi : 0.07s CPU 0.08s WALL ( 972 calls) cdiaghg : 13.42s CPU 13.62s WALL ( 1192 calls) cegterg:over : 2.31s CPU 2.32s WALL ( 972 calls) cegterg:upda : 2.10s CPU 2.02s WALL ( 972 calls) cegterg:last : 0.64s CPU 0.69s WALL ( 240 calls) cdiaghg:chol : 0.80s CPU 0.79s WALL ( 1192 calls) cdiaghg:inve : 0.53s CPU 0.57s WALL ( 1192 calls) cdiaghg:para : 0.99s CPU 1.00s WALL ( 2384 calls) Called by h_psi: h_psi:vloc : 26.55s CPU 27.03s WALL ( 1232 calls) h_psi:vnl : 5.04s CPU 5.05s WALL ( 1232 calls) add_vuspsi : 2.61s CPU 2.63s WALL ( 1232 calls) General routines calbec : 3.34s CPU 3.29s WALL ( 1472 calls) fft : 0.45s CPU 0.46s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 27.24s CPU 27.78s WALL ( 249524 calls) interpolate : 0.14s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 9.14s CPU 9.43s WALL ( 249986 calls) PWSCF : 1m17.29s CPU 1m23.78s WALL This run was terminated on: 20:33:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=