Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:11 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 94 29 8 9090 1577 240 Max 95 30 9 9103 1610 249 Sum 3397 1069 293 327389 57381 8687 bravais-lattice index = 14 lattice parameter (alat) = 8.1825 a.u. unit-cell volume = 1201.1286 (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)= 8.182514 celldm(2)= 1.000000 celldm(3)= 2.192448 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 2.192448 ) 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 0.456111 ) 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 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 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Cd 12.00 112.41100 Cd( 1.00) Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) P 5.00 30.97380 P( 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 0.1520371), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1520371), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1520371), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1520371), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1520371), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1520371), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1520371), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1520371), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1520371), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1520371), 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: 327389 G-vectors FFT dimensions: ( 72, 72, 150) Smooth grid: 57381 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 456, 82) NL pseudopotentials 0.81 Mb ( 228, 234) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 9094) G-vector shells 0.03 Mb ( 4294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 456, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.59 Mb ( 234, 2, 82) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 67.95788, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 73.7 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 = 8.90E-04, avg # of iterations = 1.9 total cpu time spent up to now is 18.9 secs total energy = -452.29876463 Ry Harris-Foulkes estimate = -452.72103435 Ry estimated scf accuracy < 0.58448922 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-04, avg # of iterations = 4.5 total cpu time spent up to now is 26.5 secs total energy = -452.32538702 Ry Harris-Foulkes estimate = -452.81220390 Ry estimated scf accuracy < 1.09362084 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.8 secs total energy = -452.56600457 Ry Harris-Foulkes estimate = -452.58769663 Ry estimated scf accuracy < 0.04971840 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-05, avg # of iterations = 5.2 total cpu time spent up to now is 40.2 secs total energy = -452.57673835 Ry Harris-Foulkes estimate = -452.57982972 Ry estimated scf accuracy < 0.00786811 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 5.4 total cpu time spent up to now is 47.4 secs total energy = -452.57853943 Ry Harris-Foulkes estimate = -452.57910937 Ry estimated scf accuracy < 0.00153361 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.26E-06, avg # of iterations = 6.8 total cpu time spent up to now is 55.0 secs total energy = -452.57884514 Ry Harris-Foulkes estimate = -452.57888919 Ry estimated scf accuracy < 0.00010453 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 61.8 secs total energy = -452.57887156 Ry Harris-Foulkes estimate = -452.57887686 Ry estimated scf accuracy < 0.00001326 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 3.1 total cpu time spent up to now is 68.1 secs total energy = -452.57887479 Ry Harris-Foulkes estimate = -452.57887482 Ry estimated scf accuracy < 0.00000120 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.2 total cpu time spent up to now is 74.8 secs total energy = -452.57887506 Ry Harris-Foulkes estimate = -452.57887516 Ry estimated scf accuracy < 0.00000063 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-10, avg # of iterations = 3.1 total cpu time spent up to now is 80.7 secs total energy = -452.57887513 Ry Harris-Foulkes estimate = -452.57887514 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 3.1 total cpu time spent up to now is 87.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7085 PWs) bands (ev): -18.7277 -18.7277 -18.5388 -18.5388 -14.8039 -14.8039 -14.7594 -14.7594 -5.2128 -5.2128 -5.1265 -5.1265 -3.3121 -3.3121 -3.3045 -3.3045 -3.1961 -3.1961 -3.0320 -3.0320 -1.6476 -1.6476 -1.5118 -1.5118 -0.4994 -0.4994 -0.2784 -0.2784 -0.2014 -0.2014 0.0318 0.0318 0.5395 0.5395 0.5768 0.5768 0.6817 0.6817 0.7244 0.7244 0.8999 0.8999 1.2131 1.2131 3.2835 3.2835 3.2964 3.2964 3.3620 3.3620 3.3783 3.3783 3.9989 3.9989 4.0589 4.0589 4.9513 4.9513 6.8415 6.8415 6.9042 6.9042 8.0312 8.0312 8.6691 8.6691 8.7164 8.7164 9.8607 9.8607 10.2675 10.2675 10.6152 10.6152 11.2798 11.2798 12.8701 12.8701 13.3124 13.3124 13.3753 13.3754 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 0.1520 ( 7160 PWs) bands (ev): -18.7276 -18.7276 -18.5389 -18.5389 -14.8039 -14.8039 -14.7595 -14.7595 -5.2080 -5.2080 -5.1332 -5.1332 -3.3140 -3.3140 -3.2831 -3.2831 -3.2151 -3.2151 -3.0294 -3.0294 -1.6476 -1.6476 -1.5106 -1.5106 -0.4996 -0.4996 -0.2802 -0.2802 -0.2032 -0.2032 0.0309 0.0309 0.5384 0.5384 0.5764 0.5764 0.6943 0.6943 0.7239 0.7239 0.8994 0.8994 1.2153 1.2153 3.2561 3.2561 3.2850 3.2850 3.3018 3.3018 3.3857 3.3857 3.9931 3.9931 4.0528 4.0528 5.1107 5.1107 6.8454 6.8454 6.9099 6.9099 7.8650 7.8650 8.6565 8.6565 8.7054 8.7054 9.9885 9.9885 10.5245 10.5245 10.7834 10.7834 10.8809 10.8809 12.6856 12.6856 13.3746 13.3746 13.4778 13.4788 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 ( 7167 PWs) bands (ev): -18.7084 -18.7084 -18.5372 -18.5372 -14.8157 -14.8157 -14.7771 -14.7771 -5.2446 -5.2446 -5.1161 -5.1161 -3.4088 -3.4088 -3.3042 -3.3042 -3.1396 -3.1396 -3.0446 -3.0446 -1.6099 -1.6099 -1.4635 -1.4635 -0.4555 -0.4555 -0.2515 -0.2515 -0.1844 -0.1844 0.0705 0.0705 0.4299 0.4299 0.5477 0.5477 0.7091 0.7091 0.7609 0.7609 0.9522 0.9522 1.1530 1.1530 3.3172 3.3172 3.3285 3.3285 3.3943 3.3943 3.4313 3.4313 3.9611 3.9611 4.0239 4.0239 4.9977 4.9977 6.1371 6.1371 7.0078 7.0078 8.0368 8.0368 8.0680 8.0680 8.6229 8.6229 10.3043 10.3043 10.6565 10.6565 11.1275 11.1275 11.8231 11.8231 12.1622 12.1622 12.9562 12.9563 13.2977 13.2978 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 0.1520 ( 7167 PWs) bands (ev): -18.7083 -18.7083 -18.5373 -18.5373 -14.8157 -14.8157 -14.7771 -14.7771 -5.2429 -5.2429 -5.1192 -5.1192 -3.4168 -3.4168 -3.2828 -3.2828 -3.1521 -3.1521 -3.0426 -3.0426 -1.6104 -1.6104 -1.4626 -1.4626 -0.4556 -0.4556 -0.2525 -0.2525 -0.1852 -0.1852 0.0698 0.0698 0.4302 0.4302 0.5473 0.5473 0.7091 0.7091 0.7628 0.7628 0.9550 0.9550 1.1568 1.1568 3.3099 3.3099 3.3297 3.3297 3.3582 3.3582 3.4096 3.4096 3.9600 3.9600 4.0385 4.0385 5.0727 5.0727 6.1001 6.1001 7.0176 7.0176 7.9419 7.9419 8.1743 8.1743 8.6081 8.6081 10.3851 10.3851 10.7884 10.7884 11.2335 11.2335 11.5458 11.5458 12.2862 12.2862 12.7692 12.7692 12.8110 12.8110 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 ( 7178 PWs) bands (ev): -18.6590 -18.6590 -18.5391 -18.5391 -14.8421 -14.8421 -14.8177 -14.8177 -5.2742 -5.2742 -5.1349 -5.1349 -3.4905 -3.4905 -3.2881 -3.2881 -3.1505 -3.1505 -3.1067 -3.1067 -1.4927 -1.4927 -1.3662 -1.3662 -0.3272 -0.3272 -0.1700 -0.1700 -0.1503 -0.1503 0.1487 0.1487 0.4022 0.4022 0.5217 0.5217 0.6631 0.6631 0.7058 0.7058 0.8453 0.8453 1.2442 1.2442 3.3862 3.3862 3.4273 3.4273 3.4616 3.4616 3.5297 3.5297 3.8440 3.8440 3.9821 3.9821 4.9223 4.9223 5.1002 5.1002 7.3393 7.3393 7.4430 7.4430 7.9986 7.9986 8.4237 8.4237 10.6831 10.6831 10.9183 10.9183 11.1530 11.1530 12.3928 12.3928 12.4948 12.4948 12.6324 12.6324 13.2605 13.2606 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 0.1520 ( 7176 PWs) bands (ev): -18.6589 -18.6589 -18.5391 -18.5391 -14.8421 -14.8421 -14.8177 -14.8177 -5.2739 -5.2739 -5.1357 -5.1357 -3.4954 -3.4954 -3.2774 -3.2774 -3.1524 -3.1524 -3.1086 -3.1086 -1.4929 -1.4929 -1.3662 -1.3662 -0.3273 -0.3273 -0.1703 -0.1703 -0.1499 -0.1499 0.1484 0.1484 0.4021 0.4021 0.5217 0.5217 0.6637 0.6637 0.7057 0.7057 0.8454 0.8454 1.2430 1.2430 3.3879 3.3879 3.4276 3.4276 3.4654 3.4654 3.5435 3.5435 3.8410 3.8410 3.9843 3.9843 4.8913 4.8913 5.0353 5.0353 7.3597 7.3597 7.5663 7.5663 8.0489 8.0489 8.4079 8.4079 10.6889 10.6890 10.9085 10.9085 11.1213 11.1213 12.3896 12.3896 12.6869 12.6869 12.7748 12.7749 12.8789 12.8789 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 ( 7178 PWs) bands (ev): -18.6013 -18.6013 -18.5580 -18.5580 -14.8612 -14.8612 -14.8531 -14.8531 -5.2544 -5.2544 -5.1938 -5.1938 -3.4589 -3.4589 -3.3358 -3.3358 -3.2050 -3.2050 -3.1602 -3.1602 -1.3641 -1.3641 -1.3142 -1.3142 -0.1709 -0.1709 -0.1345 -0.1345 -0.0384 -0.0384 0.1269 0.1269 0.4878 0.4878 0.5272 0.5272 0.5745 0.5745 0.6304 0.6304 0.8450 0.8450 1.1824 1.1824 3.4753 3.4753 3.4989 3.4989 3.5486 3.5486 3.6378 3.6378 3.7012 3.7012 3.8916 3.8916 4.5908 4.5908 4.6198 4.6198 7.4502 7.4502 7.7470 7.7470 7.7798 7.7798 8.1241 8.1241 10.6885 10.6885 10.7817 10.7817 11.2643 11.2643 11.8832 11.8832 12.4890 12.4890 12.9063 12.9063 13.5667 13.5669 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 0.1520 ( 7193 PWs) bands (ev): -18.6012 -18.6012 -18.5580 -18.5580 -14.8612 -14.8612 -14.8531 -14.8531 -5.2544 -5.2544 -5.1939 -5.1939 -3.4611 -3.4611 -3.3343 -3.3343 -3.2038 -3.2038 -3.1607 -3.1607 -1.3636 -1.3636 -1.3140 -1.3140 -0.1709 -0.1709 -0.1342 -0.1342 -0.0379 -0.0379 0.1272 0.1272 0.4879 0.4879 0.5275 0.5275 0.5752 0.5752 0.6304 0.6304 0.8484 0.8484 1.1835 1.1835 3.4770 3.4770 3.4991 3.4991 3.5481 3.5481 3.6495 3.6495 3.7094 3.7094 3.8148 3.8148 4.5909 4.5909 4.6269 4.6269 7.5132 7.5132 7.7649 7.7649 7.8261 7.8261 8.1220 8.1220 10.7255 10.7255 10.8200 10.8200 11.2823 11.2823 11.9710 11.9710 12.4441 12.4441 12.9229 12.9229 13.1829 13.1830 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 ( 7143 PWs) bands (ev): -18.6898 -18.6898 -18.5348 -18.5348 -14.8279 -14.8279 -14.7944 -14.7944 -5.2689 -5.2689 -5.1120 -5.1120 -3.4569 -3.4569 -3.3028 -3.3028 -3.1528 -3.1528 -3.0341 -3.0341 -1.5764 -1.5764 -1.4267 -1.4267 -0.4335 -0.4335 -0.2162 -0.2162 -0.1619 -0.1619 0.1000 0.1000 0.3820 0.3820 0.5658 0.5658 0.6826 0.6826 0.7638 0.7638 0.9524 0.9524 1.1553 1.1553 3.3388 3.3388 3.3759 3.3759 3.4352 3.4352 3.4635 3.4635 3.8651 3.8651 4.0628 4.0628 5.0109 5.0109 6.1438 6.1438 6.4495 6.4495 8.0009 8.0009 8.0372 8.0372 8.0837 8.0837 11.0189 11.0189 11.1030 11.1030 11.1670 11.1670 12.1701 12.1701 12.2565 12.2565 12.3678 12.3678 12.8853 12.8854 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 0.1520 ( 7158 PWs) bands (ev): -18.6897 -18.6897 -18.5348 -18.5348 -14.8278 -14.8278 -14.7944 -14.7944 -5.2683 -5.2683 -5.1138 -5.1138 -3.4646 -3.4646 -3.2834 -3.2834 -3.1613 -3.1613 -3.0341 -3.0341 -1.5771 -1.5771 -1.4264 -1.4264 -0.4336 -0.4336 -0.2170 -0.2170 -0.1624 -0.1624 0.0990 0.0990 0.3813 0.3813 0.5657 0.5657 0.6826 0.6826 0.7641 0.7641 0.9532 0.9532 1.1584 1.1584 3.3385 3.3385 3.3767 3.3767 3.4051 3.4051 3.4540 3.4540 3.8923 3.8923 4.0578 4.0578 5.0355 5.0355 6.1448 6.1448 6.3896 6.3896 7.9775 7.9775 8.0187 8.0187 8.2188 8.2188 11.1362 11.1362 11.2033 11.2033 11.2653 11.2653 11.8410 11.8410 12.1905 12.1905 12.5944 12.5945 12.8245 12.8246 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 ( 7171 PWs) bands (ev): -18.6427 -18.6427 -18.5340 -18.5340 -14.8552 -14.8552 -14.8340 -14.8340 -5.2943 -5.2943 -5.1320 -5.1320 -3.5079 -3.5079 -3.2928 -3.2928 -3.2034 -3.2034 -3.0694 -3.0694 -1.4792 -1.4792 -1.3547 -1.3547 -0.3594 -0.3594 -0.1644 -0.1644 -0.0777 -0.0777 0.1611 0.1611 0.4173 0.4173 0.5498 0.5498 0.6180 0.6180 0.7190 0.7190 0.8343 0.8343 1.2729 1.2729 3.3511 3.3511 3.4760 3.4760 3.4998 3.4998 3.6148 3.6148 3.7350 3.7350 4.0550 4.0550 4.9082 4.9082 5.2246 5.2246 6.7198 6.7198 7.4123 7.4123 7.8666 7.8666 7.9699 7.9699 11.1315 11.1315 11.1386 11.1386 11.4997 11.4997 12.2115 12.2115 12.3263 12.3263 12.8956 12.8956 13.2139 13.2141 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 0.1520 ( 7166 PWs) bands (ev): -18.6426 -18.6426 -18.5341 -18.5341 -14.8552 -14.8552 -14.8340 -14.8340 -5.2944 -5.2944 -5.1325 -5.1325 -3.5132 -3.5132 -3.2822 -3.2822 -3.2054 -3.2054 -3.0703 -3.0703 -1.4792 -1.4792 -1.3554 -1.3554 -0.3594 -0.3594 -0.1650 -0.1650 -0.0769 -0.0769 0.1610 0.1610 0.4170 0.4170 0.5501 0.5501 0.6182 0.6182 0.7193 0.7193 0.8348 0.8348 1.2678 1.2678 3.3579 3.3579 3.4786 3.4786 3.5080 3.5080 3.6181 3.6181 3.7326 3.7326 4.0556 4.0556 4.8848 4.8848 5.1845 5.1845 6.7009 6.7009 7.4667 7.4667 7.9066 7.9066 7.9980 7.9980 11.1326 11.1326 11.2325 11.2325 11.4964 11.4964 12.2403 12.2403 12.6262 12.6262 12.9385 12.9385 13.0663 13.0664 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 ( 7195 PWs) bands (ev): -18.5884 -18.5884 -18.5492 -18.5492 -14.8755 -14.8755 -14.8682 -14.8682 -5.2829 -5.2829 -5.1803 -5.1803 -3.4686 -3.4686 -3.3406 -3.3406 -3.2651 -3.2651 -3.1117 -3.1117 -1.3752 -1.3752 -1.3213 -1.3213 -0.2412 -0.2412 -0.1540 -0.1540 0.0332 0.0332 0.1511 0.1511 0.4594 0.4594 0.5301 0.5301 0.6209 0.6209 0.6641 0.6641 0.8814 0.8814 1.2063 1.2063 3.3982 3.3982 3.5368 3.5368 3.5666 3.5666 3.6042 3.6042 3.8024 3.8024 3.9874 3.9874 4.6381 4.6381 4.6622 4.6622 7.1623 7.1623 7.2997 7.2997 7.6353 7.6353 7.7070 7.7070 10.9574 10.9574 10.9836 10.9836 11.6313 11.6313 11.9555 11.9555 12.5496 12.5496 12.9447 12.9447 13.4521 13.4522 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 0.1520 ( 7180 PWs) bands (ev): -18.5884 -18.5884 -18.5493 -18.5493 -14.8754 -14.8754 -14.8682 -14.8682 -5.2830 -5.2830 -5.1803 -5.1803 -3.4715 -3.4715 -3.3433 -3.3433 -3.2577 -3.2577 -3.1125 -3.1125 -1.3751 -1.3751 -1.3219 -1.3219 -0.2412 -0.2412 -0.1541 -0.1541 0.0341 0.0341 0.1521 0.1521 0.4594 0.4594 0.5300 0.5300 0.6215 0.6215 0.6649 0.6649 0.8865 0.8865 1.2077 1.2077 3.3862 3.3862 3.5068 3.5068 3.5629 3.5629 3.5842 3.5842 3.8112 3.8112 3.9733 3.9733 4.6604 4.6604 4.7005 4.7005 7.1586 7.1586 7.3108 7.3108 7.6413 7.6413 7.7081 7.7081 11.0326 11.0326 11.0945 11.0945 11.6949 11.6949 12.1091 12.1091 12.4047 12.4047 12.7565 12.7565 13.2938 13.2938 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 ( 7161 PWs) bands (ev): -18.6021 -18.6021 -18.5260 -18.5260 -14.8848 -14.8848 -14.8713 -14.8713 -5.3163 -5.3163 -5.1490 -5.1490 -3.5259 -3.5259 -3.3197 -3.3197 -3.2214 -3.2214 -3.0992 -3.0992 -1.4411 -1.4411 -1.3406 -1.3406 -0.3704 -0.3704 -0.1699 -0.1699 0.0443 0.0443 0.2103 0.2103 0.4673 0.4673 0.5228 0.5228 0.6199 0.6199 0.7439 0.7439 0.8230 0.8230 1.3233 1.3233 3.2936 3.2936 3.5819 3.5819 3.6057 3.6057 3.6760 3.6760 3.7237 3.7237 4.0941 4.0941 4.8234 4.8234 5.2985 5.2985 6.0329 6.0329 7.0884 7.0884 7.4963 7.4963 7.5498 7.5498 11.0367 11.0367 11.1289 11.1289 11.8702 11.8702 11.9478 11.9478 13.2151 13.2151 13.4094 13.4094 13.7340 13.7341 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 0.1520 ( 7178 PWs) bands (ev): -18.6021 -18.6021 -18.5260 -18.5260 -14.8848 -14.8848 -14.8713 -14.8713 -5.3167 -5.3167 -5.1491 -5.1491 -3.5309 -3.5309 -3.3147 -3.3147 -3.2205 -3.2205 -3.0972 -3.0972 -1.4411 -1.4411 -1.3434 -1.3434 -0.3706 -0.3706 -0.1706 -0.1706 0.0460 0.0460 0.2119 0.2119 0.4672 0.4672 0.5226 0.5226 0.6220 0.6220 0.7442 0.7442 0.8244 0.8244 1.3142 1.3142 3.2954 3.2954 3.5770 3.5770 3.6055 3.6055 3.6780 3.6780 3.7295 3.7295 4.0849 4.0849 4.8383 4.8383 5.2952 5.2952 6.0023 6.0023 7.0925 7.0925 7.4857 7.4857 7.5609 7.5609 11.1506 11.1506 11.3471 11.3471 11.8969 11.8969 12.2159 12.2159 12.9493 12.9493 13.2573 13.2573 13.5006 13.5006 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 ( 7171 PWs) bands (ev): -18.5580 -18.5580 -18.5305 -18.5305 -14.9078 -14.9078 -14.9027 -14.9027 -5.3084 -5.3084 -5.1883 -5.1883 -3.4871 -3.4871 -3.3778 -3.3778 -3.2421 -3.2421 -3.1382 -3.1382 -1.3980 -1.3980 -1.3499 -1.3499 -0.3143 -0.3143 -0.2182 -0.2182 0.1190 0.1190 0.2453 0.2453 0.4416 0.4416 0.5183 0.5183 0.7107 0.7107 0.7426 0.7426 0.9664 0.9664 1.2392 1.2392 3.3237 3.3237 3.4617 3.4617 3.7109 3.7109 3.7456 3.7456 3.9096 3.9096 4.0563 4.0563 4.6943 4.6943 4.8363 4.8363 6.3524 6.3524 6.7841 6.7841 7.1510 7.1510 7.2178 7.2178 10.9666 10.9666 11.0628 11.0628 11.8255 11.8255 11.8810 11.8810 13.5355 13.5355 13.5629 13.5629 13.8184 13.8187 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 0.1520 ( 7176 PWs) bands (ev): -18.5579 -18.5579 -18.5305 -18.5305 -14.9078 -14.9078 -14.9028 -14.9028 -5.3087 -5.3087 -5.1884 -5.1884 -3.4913 -3.4913 -3.3784 -3.3784 -3.2371 -3.2371 -3.1359 -3.1359 -1.3991 -1.3991 -1.3532 -1.3532 -0.3144 -0.3144 -0.2185 -0.2185 0.1202 0.1202 0.2476 0.2476 0.4414 0.4414 0.5179 0.5179 0.7114 0.7114 0.7430 0.7430 0.9773 0.9773 1.2437 1.2437 3.2846 3.2846 3.4070 3.4070 3.7104 3.7104 3.7483 3.7483 3.9100 3.9100 4.0523 4.0523 4.7687 4.7687 4.8816 4.8816 6.3491 6.3491 6.7811 6.7811 7.1058 7.1058 7.1814 7.1814 11.1541 11.1541 11.2866 11.2866 11.8109 11.8109 11.9830 11.9830 13.1615 13.1615 13.3348 13.3348 13.5858 13.5858 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 ( 7183 PWs) bands (ev): -18.5291 -18.5291 -18.5192 -18.5192 -14.9336 -14.9336 -14.9315 -14.9315 -5.2965 -5.2965 -5.2276 -5.2276 -3.4745 -3.4745 -3.4009 -3.4009 -3.2227 -3.2227 -3.1935 -3.1935 -1.4112 -1.4112 -1.3883 -1.3883 -0.3362 -0.3362 -0.2951 -0.2951 0.2148 0.2148 0.3071 0.3071 0.4485 0.4485 0.5052 0.5052 0.7800 0.7800 0.7955 0.7955 1.0893 1.0893 1.2065 1.2065 3.3371 3.3371 3.3971 3.3971 3.8507 3.8507 3.9026 3.9026 3.9535 3.9535 4.0463 4.0463 4.7487 4.7487 4.8634 4.8634 6.1276 6.1276 6.4994 6.4994 6.5938 6.5938 6.7525 6.7525 10.9444 10.9444 11.0274 11.0274 11.7496 11.7496 11.8151 11.8151 13.7448 13.7448 13.9377 13.9377 14.1372 14.1373 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 0.1520 ( 7170 PWs) bands (ev): -18.5291 -18.5291 -18.5192 -18.5192 -14.9336 -14.9336 -14.9315 -14.9315 -5.2968 -5.2968 -5.2277 -5.2277 -3.4777 -3.4777 -3.4035 -3.4035 -3.2187 -3.2187 -3.1887 -3.1887 -1.4144 -1.4144 -1.3931 -1.3931 -0.3363 -0.3363 -0.2951 -0.2951 0.2165 0.2165 0.3090 0.3090 0.4490 0.4490 0.5047 0.5047 0.7800 0.7800 0.7950 0.7950 1.1080 1.1080 1.2211 1.2211 3.2871 3.2871 3.3528 3.3528 3.8466 3.8466 3.8970 3.8970 3.9561 3.9561 4.0391 4.0391 4.8098 4.8098 4.8797 4.8797 6.1632 6.1632 6.4915 6.4915 6.5830 6.5830 6.7199 6.7199 11.1439 11.1439 11.2377 11.2377 11.7559 11.7559 11.8254 11.8254 13.3094 13.3094 13.4743 13.4743 13.9495 13.9495 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 9.0208 ev ! total energy = -452.57887514 Ry Harris-Foulkes estimate = -452.57887514 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.67824812 Ry hartree contribution = 112.13165601 Ry xc contribution = -114.62877484 Ry ewald contribution = -316.40350819 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaCdPF.save init_run : 2.87s CPU 3.21s WALL ( 1 calls) electrons : 74.80s CPU 80.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.45s WALL ( 1 calls) potinit : 0.18s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 58.05s CPU 58.74s WALL ( 12 calls) sum_band : 12.71s CPU 15.26s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.22s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.20s WALL ( 12 calls) newd : 3.92s CPU 6.91s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.27s WALL ( 500 calls) cegterg : 54.67s CPU 55.27s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.74s WALL ( 240 calls) addusdens : 3.42s CPU 5.88s WALL ( 12 calls) Called by *egterg: h_psi : 32.61s CPU 33.02s WALL ( 1239 calls) s_psi : 2.98s CPU 3.06s WALL ( 1239 calls) g_psi : 0.08s CPU 0.09s WALL ( 979 calls) cdiaghg : 13.35s CPU 13.49s WALL ( 1199 calls) cegterg:over : 2.35s CPU 2.28s WALL ( 979 calls) cegterg:upda : 2.08s CPU 2.07s WALL ( 979 calls) cegterg:last : 0.61s CPU 0.64s WALL ( 240 calls) cdiaghg:chol : 0.80s CPU 0.78s WALL ( 1199 calls) cdiaghg:inve : 0.50s CPU 0.56s WALL ( 1199 calls) cdiaghg:para : 1.03s CPU 0.97s WALL ( 2398 calls) Called by h_psi: h_psi:vloc : 26.04s CPU 26.49s WALL ( 1239 calls) h_psi:vnl : 6.46s CPU 6.41s WALL ( 1239 calls) add_vuspsi : 3.44s CPU 3.43s WALL ( 1239 calls) General routines calbec : 4.11s CPU 4.06s WALL ( 1479 calls) fft : 0.60s CPU 0.61s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 26.73s CPU 27.21s WALL ( 249636 calls) interpolate : 0.13s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 9.28s CPU 9.38s WALL ( 250098 calls) PWSCF : 1m22.65s CPU 1m30.90s WALL This run was terminated on: 13:56:42 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=