Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:20:46 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 110 41 11 13036 2949 433 Max 111 42 12 13051 2976 444 Sum 3993 1481 421 469729 106563 15765 bravais-lattice index = 14 lattice parameter (alat) = 7.5967 a.u. unit-cell volume = 1081.8332 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.596698 celldm(2)= 1.000000 celldm(3)= 2.467662 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 2.467662 ) 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 0.405242 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Be 4.00 9.01220 Be( 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 0.1350806), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1350806), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1350806), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1350806), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1350806), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1350806), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1350806), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1350806), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1350806), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1350806), 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: 469729 G-vectors FFT dimensions: ( 72, 72, 180) Smooth grid: 106563 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 800, 62) NL pseudopotentials 1.10 Mb ( 400, 180) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.10 Mb ( 13051) G-vector shells 0.05 Mb ( 6324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 800, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.34 Mb ( 180, 2, 62) Arrays for rho mixing 3.16 Mb ( 25920, 8) Initial potential from superposition of free atoms starting charge 51.98687, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 69.7 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 5.9 total cpu time spent up to now is 19.4 secs total energy = -315.21763713 Ry Harris-Foulkes estimate = -315.25757935 Ry estimated scf accuracy < 0.09835692 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.1 total cpu time spent up to now is 25.4 secs total energy = -315.23191405 Ry Harris-Foulkes estimate = -315.23993976 Ry estimated scf accuracy < 0.01526337 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 5.0 total cpu time spent up to now is 32.2 secs total energy = -315.23213016 Ry Harris-Foulkes estimate = -315.23819896 Ry estimated scf accuracy < 0.01319205 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 5.9 total cpu time spent up to now is 38.7 secs total energy = -315.23260267 Ry Harris-Foulkes estimate = -315.24106492 Ry estimated scf accuracy < 0.04257089 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 3.6 total cpu time spent up to now is 44.2 secs total energy = -315.23650694 Ry Harris-Foulkes estimate = -315.23666306 Ry estimated scf accuracy < 0.00038481 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-07, avg # of iterations = 7.0 total cpu time spent up to now is 52.2 secs total energy = -315.23668330 Ry Harris-Foulkes estimate = -315.23669332 Ry estimated scf accuracy < 0.00005115 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-08, avg # of iterations = 3.1 total cpu time spent up to now is 57.3 secs total energy = -315.23668874 Ry Harris-Foulkes estimate = -315.23668985 Ry estimated scf accuracy < 0.00000446 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 4.1 total cpu time spent up to now is 64.5 secs total energy = -315.23669105 Ry Harris-Foulkes estimate = -315.23669147 Ry estimated scf accuracy < 0.00000172 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 1.1 total cpu time spent up to now is 69.0 secs total energy = -315.23669092 Ry Harris-Foulkes estimate = -315.23669111 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.9 total cpu time spent up to now is 75.3 secs total energy = -315.23669111 Ry Harris-Foulkes estimate = -315.23669119 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 1.7 total cpu time spent up to now is 79.9 secs total energy = -315.23669111 Ry Harris-Foulkes estimate = -315.23669112 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-11, avg # of iterations = 4.1 total cpu time spent up to now is 86.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13313 PWs) bands (ev): -92.6961 -92.6961 -92.6955 -92.6955 -92.3858 -92.3858 -92.3857 -92.3857 -32.7586 -32.7586 -32.7585 -32.7585 -14.0600 -14.0600 -14.0541 -14.0541 -13.7072 -13.7072 -13.7000 -13.7000 -13.6367 -13.6367 -13.6356 -13.6356 -4.2903 -4.2903 -2.2506 -2.2506 -0.6470 -0.6470 3.1435 3.1435 3.2421 3.2421 3.9320 3.9320 3.9520 3.9520 4.0465 4.0465 5.6555 5.6555 5.7306 5.7306 8.0532 8.0532 8.0698 8.0698 8.1826 8.1826 8.5942 8.5942 8.6472 8.6472 8.7136 8.7136 9.2580 9.2580 9.5848 9.5848 9.6313 9.6313 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 0.4062 0.4062 0.1677 0.1677 0.0001 0.0001 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 0.1351 ( 13342 PWs) bands (ev): -92.6961 -92.6961 -92.6955 -92.6955 -92.3858 -92.3858 -92.3857 -92.3857 -32.7586 -32.7586 -32.7585 -32.7585 -14.0588 -14.0588 -14.0553 -14.0553 -13.7057 -13.7057 -13.7015 -13.7015 -13.6364 -13.6364 -13.6359 -13.6359 -4.2817 -4.2817 -2.3154 -2.3154 -0.4968 -0.4968 2.4811 2.4811 3.2423 3.2423 3.9318 3.9318 4.0463 4.0463 5.1117 5.1117 5.6532 5.6532 5.7276 5.7276 6.8889 6.8889 7.9367 7.9367 8.2600 8.2600 8.7140 8.7140 8.8504 8.8504 8.9999 8.9999 9.0561 9.0561 9.3986 9.3986 9.4418 9.4418 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 0.9997 0.9997 0.0000 0.0000 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 ( 13278 PWs) bands (ev): -92.6961 -92.6961 -92.6955 -92.6955 -92.3858 -92.3858 -92.3857 -92.3857 -32.7579 -32.7579 -32.7578 -32.7578 -14.0621 -14.0621 -14.0568 -14.0568 -13.7094 -13.7094 -13.7028 -13.7028 -13.6429 -13.6429 -13.6419 -13.6419 -4.1153 -4.1153 -2.1085 -2.1085 -0.5516 -0.5516 1.7219 1.7219 3.1464 3.1464 4.0664 4.0664 4.1686 4.1686 4.9657 4.9657 5.2195 5.2195 5.8336 5.8336 6.9544 6.9544 8.0848 8.0848 8.2458 8.2458 8.3591 8.3591 8.8366 8.8366 9.0829 9.0829 9.5067 9.5067 9.5518 9.5518 9.9560 9.9560 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 0.0630 0.0630 0.0000 0.0000 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 0.1351 ( 13321 PWs) bands (ev): -92.6961 -92.6961 -92.6955 -92.6955 -92.3858 -92.3858 -92.3857 -92.3857 -32.7579 -32.7579 -32.7578 -32.7578 -14.0610 -14.0610 -14.0579 -14.0579 -13.7080 -13.7080 -13.7041 -13.7041 -13.6427 -13.6427 -13.6422 -13.6422 -4.1072 -4.1072 -2.1688 -2.1688 -0.4194 -0.4194 1.7155 1.7155 2.6264 2.6264 4.1683 4.1683 4.6444 4.6444 5.2078 5.2078 5.3247 5.3247 5.8270 5.8270 6.8926 6.8926 7.2799 7.2799 8.0105 8.0105 8.5510 8.5510 8.8787 8.8787 9.0396 9.0396 9.2011 9.2011 9.7020 9.7020 9.9996 9.9996 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 0.9406 0.9406 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 ( 13282 PWs) bands (ev): -92.6960 -92.6960 -92.6956 -92.6956 -92.3858 -92.3858 -92.3857 -92.3857 -32.7563 -32.7563 -32.7562 -32.7562 -14.0675 -14.0675 -14.0640 -14.0640 -13.7175 -13.7175 -13.7128 -13.7128 -13.6522 -13.6522 -13.6512 -13.6512 -3.5929 -3.5929 -1.7008 -1.7008 -0.4055 -0.4055 -0.0066 -0.0066 2.9265 2.9265 4.1673 4.1673 4.4736 4.4736 4.7030 4.7030 5.8002 5.8002 6.2400 6.2400 6.2567 6.2567 6.8791 6.8791 7.6068 7.6068 7.7570 7.7570 8.8489 8.8489 9.3289 9.3289 9.4811 9.4811 10.3395 10.3395 10.4674 10.4674 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 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 0.1351 ( 13309 PWs) bands (ev): -92.6960 -92.6960 -92.6956 -92.6956 -92.3858 -92.3858 -92.3857 -92.3857 -32.7563 -32.7563 -32.7562 -32.7562 -14.0669 -14.0669 -14.0647 -14.0647 -13.7166 -13.7166 -13.7137 -13.7137 -13.6520 -13.6520 -13.6514 -13.6514 -3.5860 -3.5860 -1.7495 -1.7495 -0.3197 -0.3197 -0.0201 -0.0201 2.9457 2.9457 3.7232 3.7232 4.7018 4.7018 4.8942 4.8942 6.1038 6.1038 6.2023 6.2023 6.2684 6.2684 6.5564 6.5564 7.7743 7.7743 7.8870 7.8870 8.4994 8.4994 8.9875 8.9875 9.5933 9.5933 10.1393 10.1393 10.5454 10.5454 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 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 ( 13320 PWs) bands (ev): -92.6959 -92.6959 -92.6957 -92.6957 -92.3858 -92.3858 -92.3857 -92.3857 -32.7550 -32.7550 -32.7549 -32.7549 -14.0726 -14.0726 -14.0713 -14.0713 -13.7260 -13.7260 -13.7244 -13.7244 -13.6552 -13.6552 -13.6548 -13.6548 -2.7293 -2.7293 -1.5371 -1.5371 -1.1028 -1.1028 -0.5343 -0.5343 2.8537 2.8537 3.4992 3.4992 4.8757 4.8757 5.5457 5.5457 5.7319 5.7319 5.9431 5.9431 6.6071 6.6071 6.7189 6.7189 6.8847 6.8847 7.3976 7.3976 7.7536 7.7536 8.3872 8.3872 9.8130 9.8130 10.3710 10.3710 10.7657 10.7658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1351 ( 13303 PWs) bands (ev): -92.6959 -92.6959 -92.6957 -92.6957 -92.3858 -92.3858 -92.3857 -92.3857 -32.7550 -32.7550 -32.7550 -32.7550 -14.0724 -14.0724 -14.0716 -14.0716 -13.7258 -13.7258 -13.7247 -13.7247 -13.6551 -13.6551 -13.6548 -13.6548 -2.7238 -2.7238 -1.5332 -1.5332 -1.1311 -1.1311 -0.5347 -0.5347 3.1245 3.1245 3.7008 3.7008 4.1699 4.1699 4.9847 4.9847 5.5543 5.5543 6.4616 6.4616 6.9007 6.9007 7.1324 7.1324 7.1595 7.1595 7.6337 7.6337 7.7273 7.7273 8.2773 8.2773 9.5522 9.5522 9.8955 9.8955 10.3656 10.3656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 13305 PWs) bands (ev): -92.6961 -92.6961 -92.6956 -92.6956 -92.3858 -92.3858 -92.3857 -92.3857 -32.7572 -32.7572 -32.7571 -32.7571 -14.0640 -14.0640 -14.0593 -14.0593 -13.7104 -13.7104 -13.7043 -13.7043 -13.6500 -13.6500 -13.6492 -13.6492 -3.9416 -3.9416 -1.9697 -1.9697 -0.4653 -0.4653 1.3502 1.3502 3.0373 3.0373 3.3980 3.3980 4.1606 4.1606 4.9749 4.9749 5.2321 5.2321 6.6147 6.6147 6.7720 6.7720 7.2146 7.2146 8.0004 8.0004 8.0828 8.0828 8.5099 8.5099 9.3245 9.3245 9.6726 9.6726 9.9526 9.9526 10.2330 10.2330 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 0.9708 0.9708 0.0722 0.0722 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 0.1351 ( 13312 PWs) bands (ev): -92.6961 -92.6961 -92.6956 -92.6956 -92.3858 -92.3858 -92.3857 -92.3857 -32.7572 -32.7572 -32.7571 -32.7571 -14.0630 -14.0630 -14.0602 -14.0602 -13.7091 -13.7091 -13.7055 -13.7055 -13.6498 -13.6498 -13.6494 -13.6494 -3.9340 -3.9340 -2.0260 -2.0260 -0.3487 -0.3487 1.3503 1.3503 2.6633 2.6633 3.3492 3.3492 4.6891 4.6891 4.9615 4.9615 5.4350 5.4350 6.6002 6.6002 6.9494 6.9494 7.0343 7.0343 7.6060 7.6060 7.6596 7.6596 8.2937 8.2937 9.3622 9.3622 9.8321 9.8321 9.9947 9.9947 10.6341 10.6343 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 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 ( 13310 PWs) bands (ev): -92.6960 -92.6960 -92.6956 -92.6956 -92.3858 -92.3858 -92.3857 -92.3857 -32.7556 -32.7556 -32.7555 -32.7555 -14.0691 -14.0691 -14.0660 -14.0660 -13.7160 -13.7160 -13.7118 -13.7118 -13.6612 -13.6612 -13.6604 -13.6604 -3.4232 -3.4232 -1.5726 -1.5726 -0.3361 -0.3361 0.0467 0.0467 3.0179 3.0179 3.3630 3.3630 4.2086 4.2086 4.5051 4.5051 5.5204 5.5204 5.8278 5.8278 6.5138 6.5138 6.7461 6.7461 7.4673 7.4673 7.5411 7.5411 8.0513 8.0513 9.9048 9.9048 10.0286 10.0286 10.4377 10.4377 10.7855 10.7855 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 0.4410 0.4410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1351 ( 13311 PWs) bands (ev): -92.6960 -92.6960 -92.6956 -92.6956 -92.3858 -92.3858 -92.3857 -92.3857 -32.7556 -32.7556 -32.7555 -32.7555 -14.0685 -14.0685 -14.0666 -14.0666 -13.7152 -13.7152 -13.7126 -13.7126 -13.6610 -13.6610 -13.6606 -13.6606 -3.4167 -3.4167 -1.6186 -1.6186 -0.2584 -0.2584 0.0355 0.0355 2.9285 2.9285 3.4607 3.4607 3.8984 3.8984 4.8884 4.8884 5.3559 5.3559 6.1146 6.1146 6.4725 6.4725 6.6675 6.6675 7.3125 7.3125 7.5265 7.5265 7.9697 7.9697 9.6759 9.6759 10.3271 10.3271 10.4634 10.4634 10.9024 10.9024 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 13329 PWs) bands (ev): -92.6959 -92.6959 -92.6958 -92.6958 -92.3858 -92.3858 -92.3858 -92.3858 -32.7543 -32.7543 -32.7543 -32.7543 -14.0739 -14.0739 -14.0729 -14.0729 -13.7236 -13.7236 -13.7222 -13.7222 -13.6650 -13.6650 -13.6646 -13.6646 -2.5691 -2.5691 -1.4011 -1.4011 -0.9950 -0.9950 -0.4569 -0.4569 2.9916 2.9916 3.5696 3.5696 4.0605 4.0605 4.9143 4.9143 5.1976 5.1976 5.7332 5.7332 5.9408 5.9408 6.1048 6.1048 6.6762 6.6762 6.8115 6.8115 9.0588 9.0588 9.9898 9.9898 10.4145 10.4145 10.5202 10.5202 10.6452 10.6452 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 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 0.1351 ( 13311 PWs) bands (ev): -92.6959 -92.6959 -92.6958 -92.6958 -92.3858 -92.3858 -92.3858 -92.3858 -32.7543 -32.7543 -32.7543 -32.7543 -14.0737 -14.0737 -14.0730 -14.0730 -13.7234 -13.7234 -13.7224 -13.7224 -13.6649 -13.6649 -13.6646 -13.6646 -2.5637 -2.5637 -1.3978 -1.3978 -1.0203 -1.0203 -0.4570 -0.4570 3.2316 3.2316 3.6648 3.6648 4.0849 4.0849 4.4143 4.4143 4.9093 4.9093 5.3712 5.3712 6.0584 6.0584 6.6917 6.6917 6.8107 6.8107 7.2109 7.2109 8.9121 8.9121 9.4815 9.4815 10.1266 10.1266 10.3176 10.3176 10.7863 10.7863 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 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 ( 13309 PWs) bands (ev): -92.6959 -92.6959 -92.6957 -92.6957 -92.3858 -92.3858 -92.3857 -92.3857 -32.7540 -32.7540 -32.7539 -32.7539 -14.0735 -14.0735 -14.0715 -14.0715 -13.7150 -13.7150 -13.7120 -13.7120 -13.6780 -13.6780 -13.6776 -13.6776 -2.9196 -2.9196 -1.2102 -1.2102 -0.2129 -0.2129 -0.1240 -0.1240 2.1520 2.1520 3.5077 3.5077 4.0423 4.0423 4.1295 4.1295 4.9838 4.9838 5.2122 5.2122 5.7050 5.7050 6.0464 6.0464 6.6448 6.6448 6.9672 6.9672 9.5727 9.5727 9.9888 9.9888 10.1858 10.1858 10.5294 10.5294 10.7072 10.7072 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 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 0.1351 ( 13338 PWs) bands (ev): -92.6959 -92.6959 -92.6957 -92.6957 -92.3858 -92.3858 -92.3857 -92.3857 -32.7540 -32.7540 -32.7540 -32.7540 -14.0732 -14.0732 -14.0719 -14.0719 -13.7145 -13.7145 -13.7126 -13.7126 -13.6779 -13.6779 -13.6777 -13.6777 -2.9137 -2.9137 -1.2493 -1.2493 -0.1612 -0.1612 -0.1241 -0.1241 2.0888 2.0888 3.5902 3.5902 4.0313 4.0313 4.3441 4.3441 4.7407 4.7407 5.0351 5.0351 5.9112 5.9112 6.2882 6.2882 6.3847 6.3847 6.8118 6.8118 9.6172 9.6172 10.2137 10.2137 10.2319 10.2319 10.7759 10.7759 11.0108 11.0109 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 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 ( 13337 PWs) bands (ev): -92.6959 -92.6959 -92.6958 -92.6958 -92.3858 -92.3858 -92.3858 -92.3858 -32.7527 -32.7527 -32.7527 -32.7527 -14.0778 -14.0778 -14.0771 -14.0771 -13.7187 -13.7187 -13.7177 -13.7177 -13.6854 -13.6854 -13.6852 -13.6852 -2.1035 -2.1035 -1.0519 -1.0519 -0.7049 -0.7049 -0.2865 -0.2865 2.3895 2.3895 3.3087 3.3087 3.4500 3.4500 3.9105 3.9105 4.4472 4.4472 5.2688 5.2688 5.5702 5.5702 5.7355 5.7355 6.1092 6.1092 6.2643 6.2643 9.8365 9.8365 10.1135 10.1135 10.5472 10.5472 10.7324 10.7324 11.0138 11.0138 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 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 0.1351 ( 13334 PWs) bands (ev): -92.6959 -92.6959 -92.6958 -92.6958 -92.3858 -92.3858 -92.3858 -92.3858 -32.7527 -32.7527 -32.7527 -32.7527 -14.0777 -14.0777 -14.0772 -14.0772 -13.7185 -13.7185 -13.7179 -13.7179 -13.6854 -13.6854 -13.6852 -13.6852 -2.0984 -2.0984 -1.0508 -1.0508 -0.7242 -0.7242 -0.2808 -0.2808 2.3458 2.3458 3.3373 3.3373 3.6234 3.6234 3.9557 3.9557 4.4318 4.4318 4.9878 4.9878 5.3287 5.3287 5.8169 5.8169 6.2073 6.2073 6.4491 6.4491 9.5774 9.5774 9.9342 9.9342 10.5761 10.5761 10.9850 10.9850 11.5336 11.5337 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 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 ( 13352 PWs) bands (ev): -92.6958 -92.6958 -92.6958 -92.6958 -92.3858 -92.3858 -92.3858 -92.3858 -32.7514 -32.7514 -32.7514 -32.7514 -14.0817 -14.0817 -14.0814 -14.0814 -13.7168 -13.7168 -13.7164 -13.7164 -13.6985 -13.6985 -13.6985 -13.6985 -1.4103 -1.4103 -0.8613 -0.8613 -0.3669 -0.3669 -0.2216 -0.2216 1.5923 1.5923 2.0928 2.0928 3.5369 3.5369 3.6343 3.6343 4.4114 4.4114 5.0906 5.0906 5.1703 5.1703 5.5958 5.5958 5.7680 5.7680 5.9387 5.9387 9.7337 9.7337 10.0715 10.0715 10.3913 10.3913 10.9547 10.9547 11.1262 11.1262 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 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 0.1351 ( 13340 PWs) bands (ev): -92.6958 -92.6958 -92.6958 -92.6958 -92.3858 -92.3858 -92.3858 -92.3858 -32.7514 -32.7514 -32.7514 -32.7514 -14.0816 -14.0816 -14.0815 -14.0815 -13.7167 -13.7167 -13.7165 -13.7165 -13.6985 -13.6985 -13.6985 -13.6985 -1.4065 -1.4065 -0.8613 -0.8613 -0.3853 -0.3853 -0.1992 -0.1992 1.5501 1.5501 2.0837 2.0837 3.5259 3.5259 3.6526 3.6526 4.6157 4.6157 4.9997 4.9997 5.3346 5.3346 5.6197 5.6197 5.7178 5.7178 5.7525 5.7525 9.2315 9.2315 9.3677 9.3677 10.9370 10.9370 11.2805 11.2805 11.9976 11.9977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0480 ev ! total energy = -315.23669113 Ry Harris-Foulkes estimate = -315.23669114 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.08952347 Ry hartree contribution = 61.39945686 Ry xc contribution = -73.99801121 Ry ewald contribution = -181.54845995 Ry smearing contrib. (-TS) = -0.00015336 Ry convergence has been achieved in 12 iterations Writing output data file CaxBeGex2.save init_run : 3.25s CPU 3.49s WALL ( 1 calls) electrons : 78.16s CPU 81.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.28s WALL ( 1 calls) potinit : 0.19s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 63.61s CPU 64.17s WALL ( 13 calls) sum_band : 11.70s CPU 13.01s WALL ( 13 calls) v_of_rho : 0.27s CPU 0.28s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.25s CPU 0.25s WALL ( 13 calls) newd : 2.41s CPU 3.96s WALL ( 13 calls) mix_rho : 0.17s CPU 0.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.35s WALL ( 540 calls) cegterg : 60.12s CPU 60.59s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.77s WALL ( 260 calls) addusdens : 2.42s CPU 3.69s WALL ( 13 calls) Called by *egterg: h_psi : 39.01s CPU 39.36s WALL ( 1385 calls) s_psi : 2.50s CPU 2.51s WALL ( 1385 calls) g_psi : 0.13s CPU 0.14s WALL ( 1105 calls) cdiaghg : 11.10s CPU 10.98s WALL ( 1345 calls) cegterg:over : 2.97s CPU 3.00s WALL ( 1105 calls) cegterg:upda : 2.87s CPU 3.08s WALL ( 1105 calls) cegterg:last : 0.80s CPU 0.83s WALL ( 260 calls) cdiaghg:chol : 0.58s CPU 0.64s WALL ( 1345 calls) cdiaghg:inve : 0.43s CPU 0.43s WALL ( 1345 calls) cdiaghg:para : 0.75s CPU 0.71s WALL ( 2690 calls) Called by h_psi: h_psi:vloc : 33.26s CPU 33.70s WALL ( 1385 calls) h_psi:vnl : 5.60s CPU 5.48s WALL ( 1385 calls) add_vuspsi : 2.59s CPU 2.66s WALL ( 1385 calls) General routines calbec : 3.93s CPU 3.76s WALL ( 1645 calls) fft : 0.70s CPU 0.67s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 35.04s CPU 35.77s WALL ( 216408 calls) interpolate : 0.19s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 11.98s CPU 12.50s WALL ( 216909 calls) PWSCF : 1m25.38s CPU 1m30.18s WALL This run was terminated on: 14:22:16 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=