Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:38 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 18 5 1748 744 123 Max 34 19 6 1755 775 134 Sum 1177 673 197 62985 27429 4549 bravais-lattice index = 14 lattice parameter (alat) = 6.7463 a.u. unit-cell volume = 650.0396 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 6.746322 celldm(2)= 1.000000 celldm(3)= 2.117087 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 2.117087 ) 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 0.472347 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 N 5.00 14.00670 N( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ga 13.00 69.72300 Ga( 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1574491), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1574491), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1574491), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1574491), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1574491), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1574491), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1574491), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1574491), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1574491), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1574491), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 62985 G-vectors FFT dimensions: ( 40, 40, 81) Smooth grid: 27429 G-vectors FFT dimensions: ( 30, 30, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 202, 68) NL pseudopotentials 0.25 Mb ( 101, 164) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.01 Mb ( 777) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 202, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.98486, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 7.6 secs total energy = -532.04405033 Ry Harris-Foulkes estimate = -533.84617476 Ry estimated scf accuracy < 2.23582089 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 5.0 total cpu time spent up to now is 11.2 secs total energy = -529.97993584 Ry Harris-Foulkes estimate = -536.47429732 Ry estimated scf accuracy < 23.72473157 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 4.7 total cpu time spent up to now is 14.6 secs total energy = -533.32478904 Ry Harris-Foulkes estimate = -533.64856029 Ry estimated scf accuracy < 1.11401953 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.2 total cpu time spent up to now is 16.7 secs total energy = -533.38902839 Ry Harris-Foulkes estimate = -533.42219845 Ry estimated scf accuracy < 0.19177369 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 5.5 total cpu time spent up to now is 20.0 secs total energy = -533.40446828 Ry Harris-Foulkes estimate = -533.41836770 Ry estimated scf accuracy < 0.06351896 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.1 secs total energy = -533.40560589 Ry Harris-Foulkes estimate = -533.40922747 Ry estimated scf accuracy < 0.01154840 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 5.4 total cpu time spent up to now is 25.4 secs total energy = -533.40759064 Ry Harris-Foulkes estimate = -533.40854344 Ry estimated scf accuracy < 0.00503718 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 1.6 total cpu time spent up to now is 27.4 secs total energy = -533.40693187 Ry Harris-Foulkes estimate = -533.40774273 Ry estimated scf accuracy < 0.00254314 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-06, avg # of iterations = 4.3 total cpu time spent up to now is 30.3 secs total energy = -533.40739215 Ry Harris-Foulkes estimate = -533.40741779 Ry estimated scf accuracy < 0.00005819 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 3.7 total cpu time spent up to now is 33.1 secs total energy = -533.40741208 Ry Harris-Foulkes estimate = -533.40741491 Ry estimated scf accuracy < 0.00000656 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 3.4 total cpu time spent up to now is 35.7 secs total energy = -533.40741291 Ry Harris-Foulkes estimate = -533.40741336 Ry estimated scf accuracy < 0.00000111 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.6 total cpu time spent up to now is 38.4 secs total energy = -533.40741302 Ry Harris-Foulkes estimate = -533.40741319 Ry estimated scf accuracy < 0.00000046 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 2.8 total cpu time spent up to now is 40.6 secs total energy = -533.40741307 Ry Harris-Foulkes estimate = -533.40741308 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 4.5 total cpu time spent up to now is 44.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3447 PWs) bands (ev): -30.2010 -30.2010 -30.1390 -30.1390 -11.6025 -11.6025 -11.4074 -11.4074 -11.2020 -11.2020 -11.0527 -11.0527 -11.0414 -11.0414 -10.9244 -10.9244 -5.9167 -5.9167 -5.9097 -5.9097 -5.6592 -5.6592 -5.6440 -5.6440 -5.3442 -5.3442 -5.2546 -5.2546 -5.2036 -5.2036 -5.1554 -5.1554 -5.1164 -5.1164 -5.0291 -5.0291 -3.7788 -3.7788 -3.4237 -3.4237 0.8693 0.8693 5.0235 5.0235 6.6051 6.6051 8.1650 8.1650 8.2070 8.2070 8.4943 8.4943 8.5199 8.5199 11.3645 11.3645 11.4060 11.4060 11.4661 11.4661 11.8804 11.8804 12.5916 12.5916 12.9039 12.9039 13.8298 13.8298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1574 ( 3443 PWs) bands (ev): -30.2010 -30.2010 -30.1390 -30.1390 -11.6001 -11.6001 -11.4108 -11.4108 -11.2012 -11.2012 -11.0527 -11.0527 -11.0436 -11.0436 -10.9243 -10.9243 -5.9296 -5.9296 -5.8805 -5.8805 -5.6591 -5.6591 -5.6441 -5.6441 -5.3356 -5.3356 -5.2580 -5.2580 -5.2036 -5.2036 -5.1553 -5.1553 -5.1164 -5.1164 -5.0290 -5.0290 -3.7074 -3.7074 -3.5110 -3.5110 0.7811 0.7811 4.9539 4.9539 7.2185 7.2185 8.1802 8.1802 8.2211 8.2211 8.4263 8.4263 8.4548 8.4548 10.7661 10.7661 11.4672 11.4672 11.7157 11.7157 11.8248 11.8248 12.6414 12.6414 12.7282 12.7282 13.9178 13.9181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3425 PWs) bands (ev): -30.1923 -30.1923 -30.1385 -30.1385 -11.6039 -11.6039 -11.4560 -11.4560 -11.2058 -11.2058 -11.1067 -11.1067 -11.0308 -11.0308 -10.9527 -10.9527 -5.8982 -5.8982 -5.8868 -5.8868 -5.6571 -5.6571 -5.6372 -5.6372 -5.3458 -5.3458 -5.2749 -5.2749 -5.1929 -5.1929 -5.1463 -5.1463 -5.1087 -5.1087 -5.0360 -5.0360 -3.6255 -3.6255 -3.3137 -3.3137 1.1410 1.1410 5.0555 5.0555 6.4254 6.4254 7.2310 7.2310 8.0114 8.0114 8.0266 8.0266 8.2432 8.2432 9.4459 9.4459 11.6735 11.6735 11.9967 11.9967 12.4240 12.4240 13.2229 13.2229 13.3992 13.3992 14.4167 14.4167 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 0.0006 0.0006 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 0.1667 0.1574 ( 3437 PWs) bands (ev): -30.1922 -30.1922 -30.1385 -30.1385 -11.6026 -11.6026 -11.4592 -11.4592 -11.2046 -11.2046 -11.1081 -11.1081 -11.0311 -11.0311 -10.9525 -10.9525 -5.9050 -5.9050 -5.8654 -5.8654 -5.6571 -5.6571 -5.6373 -5.6373 -5.3400 -5.3400 -5.2773 -5.2773 -5.1928 -5.1928 -5.1464 -5.1464 -5.1091 -5.1091 -5.0360 -5.0360 -3.5601 -3.5601 -3.3898 -3.3898 1.0436 1.0436 4.9506 4.9506 6.9836 6.9836 7.3779 7.3779 7.8467 7.8467 8.0233 8.0233 8.1976 8.1976 9.6032 9.6032 11.1506 11.1506 11.9985 11.9985 12.2118 12.2118 13.2530 13.2530 13.4063 13.4063 14.0845 14.0845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3434 PWs) bands (ev): -30.1717 -30.1717 -30.1406 -30.1406 -11.6278 -11.6278 -11.5659 -11.5659 -11.2278 -11.2278 -11.1681 -11.1681 -11.0314 -11.0314 -10.9746 -10.9746 -5.8633 -5.8633 -5.8532 -5.8532 -5.6500 -5.6500 -5.6304 -5.6304 -5.3445 -5.3445 -5.3040 -5.3040 -5.1787 -5.1787 -5.1356 -5.1356 -5.0914 -5.0914 -5.0506 -5.0506 -3.2804 -3.2804 -3.0972 -3.0972 1.9484 1.9484 4.7400 4.7400 5.7441 5.7441 5.8634 5.8634 7.5485 7.5485 7.6865 7.6865 7.7809 7.7809 7.8952 7.8952 12.3509 12.3509 12.5506 12.5507 13.5704 13.5704 13.5853 13.5853 13.8080 13.8080 14.7650 14.7651 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 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 0.3333 0.1574 ( 3415 PWs) bands (ev): -30.1717 -30.1717 -30.1406 -30.1406 -11.6287 -11.6287 -11.5685 -11.5685 -11.2258 -11.2258 -11.1686 -11.1686 -11.0306 -11.0306 -10.9742 -10.9742 -5.8622 -5.8622 -5.8423 -5.8423 -5.6498 -5.6498 -5.6302 -5.6302 -5.3421 -5.3421 -5.3048 -5.3048 -5.1785 -5.1785 -5.1358 -5.1358 -5.0915 -5.0915 -5.0506 -5.0506 -3.2392 -3.2392 -3.1408 -3.1408 1.8188 1.8188 4.4359 4.4359 6.1127 6.1127 6.5223 6.5223 7.2863 7.2863 7.6866 7.6866 7.7623 7.7623 7.8188 7.8188 11.7278 11.7278 12.8517 12.8517 13.0446 13.0446 13.6822 13.6822 14.0803 14.0803 14.5696 14.5696 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 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 = 0.0000-0.5000 0.0000 ( 3410 PWs) bands (ev): -30.1516 -30.1516 -30.1516 -30.1516 -11.6393 -11.6393 -11.6393 -11.6393 -11.2145 -11.2145 -11.2145 -11.2145 -11.0007 -11.0007 -11.0007 -11.0007 -5.8440 -5.8440 -5.8440 -5.8440 -5.6377 -5.6377 -5.6377 -5.6377 -5.3291 -5.3291 -5.3291 -5.3291 -5.1537 -5.1537 -5.1537 -5.1537 -5.0680 -5.0680 -5.0680 -5.0680 -3.0383 -3.0383 -3.0383 -3.0383 3.2587 3.2587 3.2587 3.2587 5.4844 5.4844 5.4844 5.4844 7.4424 7.4424 7.4424 7.4424 7.5538 7.5538 7.5538 7.5538 12.7910 12.7910 12.7910 12.7910 14.0020 14.0020 14.0020 14.0020 14.0868 14.0868 14.0868 14.0868 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 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 = 0.0000-0.5000 0.1574 ( 3446 PWs) bands (ev): -30.1516 -30.1516 -30.1516 -30.1516 -11.6415 -11.6415 -11.6415 -11.6415 -11.2135 -11.2135 -11.2135 -11.2135 -11.0003 -11.0003 -11.0003 -11.0003 -5.8387 -5.8387 -5.8387 -5.8387 -5.6376 -5.6376 -5.6376 -5.6376 -5.3287 -5.3287 -5.3287 -5.3287 -5.1540 -5.1540 -5.1540 -5.1540 -5.0683 -5.0683 -5.0683 -5.0683 -3.0379 -3.0379 -3.0379 -3.0379 3.0519 3.0519 3.0519 3.0519 6.0266 6.0266 6.0266 6.0266 7.1787 7.1787 7.1787 7.1787 7.5475 7.5475 7.5475 7.5475 12.4220 12.4220 12.4220 12.4220 14.3026 14.3026 14.3026 14.3026 14.3284 14.3284 14.3284 14.3284 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 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 = 0.1667 0.1667-0.0000 ( 3442 PWs) bands (ev): -30.1842 -30.1842 -30.1376 -30.1376 -11.6014 -11.6014 -11.4802 -11.4802 -11.2104 -11.2104 -11.1464 -11.1464 -11.0381 -11.0381 -10.9857 -10.9857 -5.8869 -5.8869 -5.8751 -5.8751 -5.6545 -5.6545 -5.6315 -5.6315 -5.3451 -5.3451 -5.2835 -5.2835 -5.1883 -5.1883 -5.1455 -5.1455 -5.1034 -5.1034 -5.0449 -5.0449 -3.5086 -3.5086 -3.2400 -3.2400 1.4079 1.4079 5.1014 5.1014 6.3391 6.3391 7.1824 7.1824 7.4139 7.4139 7.7516 7.7516 8.0664 8.0664 9.3599 9.3599 9.9693 9.9693 12.3770 12.3770 12.7736 12.7736 13.9191 13.9191 14.4200 14.4205 14.4400 14.5011 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 0.2521 0.2521 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 = 0.1667 0.1667 0.1574 ( 3428 PWs) bands (ev): -30.1842 -30.1842 -30.1376 -30.1376 -11.6006 -11.6006 -11.4831 -11.4831 -11.2096 -11.2096 -11.1472 -11.1472 -11.0378 -11.0378 -10.9852 -10.9852 -5.8906 -5.8906 -5.8576 -5.8576 -5.6544 -5.6544 -5.6314 -5.6314 -5.3404 -5.3404 -5.2852 -5.2852 -5.1882 -5.1882 -5.1451 -5.1451 -5.1040 -5.1040 -5.0449 -5.0449 -3.4519 -3.4519 -3.3047 -3.3047 1.3021 1.3021 4.9910 4.9910 6.8561 6.8561 7.3182 7.3182 7.4630 7.4630 7.6521 7.6521 7.8996 7.8996 9.4277 9.4277 10.3654 10.3654 11.4266 11.4266 12.7468 12.7468 13.1711 13.1711 14.0872 14.0872 14.3597 14.3597 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 0.0023 0.0023 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 = 0.1667 0.3333-0.0000 ( 3418 PWs) bands (ev): -30.1653 -30.1653 -30.1383 -30.1383 -11.6125 -11.6125 -11.5557 -11.5557 -11.2386 -11.2386 -11.1819 -11.1819 -11.0664 -11.0664 -11.0086 -11.0086 -5.8651 -5.8651 -5.8567 -5.8567 -5.6462 -5.6462 -5.6260 -5.6260 -5.3400 -5.3400 -5.3037 -5.3037 -5.1778 -5.1778 -5.1409 -5.1409 -5.0941 -5.0941 -5.0618 -5.0618 -3.2552 -3.2552 -3.1028 -3.1028 2.2086 2.2086 4.9002 4.9002 5.9512 5.9512 6.0087 6.0087 7.3880 7.3880 7.4914 7.4914 7.7332 7.7332 8.0709 8.0709 10.3202 10.3202 12.5426 12.5426 13.0819 13.0819 13.7787 13.7787 13.8271 13.8271 14.6380 14.6381 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 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 = 0.1667 0.3333 0.1574 ( 3420 PWs) bands (ev): -30.1653 -30.1653 -30.1383 -30.1383 -11.6132 -11.6132 -11.5580 -11.5580 -11.2381 -11.2381 -11.1819 -11.1819 -11.0656 -11.0656 -11.0081 -11.0081 -5.8636 -5.8636 -5.8459 -5.8459 -5.6461 -5.6461 -5.6259 -5.6259 -5.3376 -5.3376 -5.3046 -5.3046 -5.1778 -5.1778 -5.1406 -5.1406 -5.0945 -5.0945 -5.0620 -5.0620 -3.2234 -3.2234 -3.1387 -3.1387 2.0759 2.0759 4.6493 4.6493 6.2291 6.2291 6.6281 6.6281 7.2831 7.2831 7.3864 7.3864 7.5961 7.5961 8.1315 8.1315 10.6588 10.6588 11.8829 11.8829 12.6022 12.6022 13.5731 13.5731 14.0587 14.0587 14.6039 14.6039 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 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 = 0.1667-0.5000 0.0000 ( 3422 PWs) bands (ev): -30.1473 -30.1473 -30.1473 -30.1473 -11.6234 -11.6234 -11.6101 -11.6101 -11.2485 -11.2485 -11.1959 -11.1959 -11.0609 -11.0609 -11.0214 -11.0214 -5.8524 -5.8524 -5.8517 -5.8517 -5.6349 -5.6349 -5.6325 -5.6325 -5.3277 -5.3277 -5.3236 -5.3236 -5.1567 -5.1567 -5.1560 -5.1560 -5.0792 -5.0792 -5.0778 -5.0778 -3.0789 -3.0789 -3.0786 -3.0786 3.5169 3.5169 3.5175 3.5175 5.7140 5.7140 5.7183 5.7183 7.4557 7.4557 7.4633 7.4633 7.5818 7.5818 7.5920 7.5920 11.4529 11.4529 11.4798 11.4798 13.0101 13.0101 13.0126 13.0126 14.3924 14.3924 14.4033 14.4033 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 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 = 0.1667-0.5000 0.1574 ( 3416 PWs) bands (ev): -30.1473 -30.1473 -30.1473 -30.1473 -11.6250 -11.6250 -11.6117 -11.6117 -11.2482 -11.2482 -11.1950 -11.1950 -11.0605 -11.0605 -11.0205 -11.0205 -5.8465 -5.8465 -5.8461 -5.8461 -5.6344 -5.6344 -5.6325 -5.6325 -5.3278 -5.3278 -5.3225 -5.3225 -5.1571 -5.1571 -5.1555 -5.1555 -5.0796 -5.0796 -5.0774 -5.0774 -3.0803 -3.0803 -3.0802 -3.0802 3.3215 3.3215 3.3231 3.3231 6.2049 6.2049 6.2051 6.2051 7.2685 7.2685 7.2841 7.2841 7.5412 7.5412 7.5509 7.5509 11.8552 11.8552 11.8886 11.8886 12.3795 12.3795 12.3816 12.3816 14.0330 14.0330 14.0348 14.0348 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 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 = 0.3333 0.3333-0.0000 ( 3434 PWs) bands (ev): -30.1508 -30.1508 -30.1352 -30.1352 -11.5939 -11.5939 -11.5567 -11.5567 -11.2708 -11.2708 -11.1929 -11.1929 -11.1245 -11.1245 -11.0548 -11.0548 -5.8694 -5.8694 -5.8651 -5.8651 -5.6367 -5.6367 -5.6215 -5.6215 -5.3309 -5.3309 -5.3080 -5.3080 -5.1755 -5.1755 -5.1509 -5.1509 -5.0972 -5.0972 -5.0822 -5.0822 -3.2051 -3.2051 -3.1243 -3.1243 2.9995 2.9995 5.1337 5.1337 6.2250 6.2250 6.3756 6.3756 6.7007 6.7007 7.5325 7.5325 7.5537 7.5537 8.3081 8.3081 8.6848 8.6848 10.9006 10.9006 12.8853 12.8853 13.2799 13.2799 13.8450 13.8450 14.1604 14.1604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1574 ( 3415 PWs) bands (ev): -30.1508 -30.1508 -30.1352 -30.1352 -11.5945 -11.5945 -11.5577 -11.5577 -11.2719 -11.2719 -11.1926 -11.1926 -11.1238 -11.1238 -11.0540 -11.0540 -5.8662 -5.8662 -5.8554 -5.8554 -5.6366 -5.6366 -5.6211 -5.6211 -5.3292 -5.3292 -5.3082 -5.3082 -5.1757 -5.1757 -5.1499 -5.1499 -5.0972 -5.0972 -5.0824 -5.0824 -3.1935 -3.1935 -3.1442 -3.1442 2.8570 2.8570 4.9737 4.9737 6.3761 6.3761 6.5630 6.5630 6.9077 6.9077 7.3506 7.3506 7.5639 7.5639 8.3063 8.3063 9.2195 9.2195 11.3768 11.3768 11.8933 11.8933 12.0943 12.0943 13.6763 13.6763 14.6668 14.6668 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3446 PWs) bands (ev): -30.1386 -30.1386 -30.1386 -30.1386 -11.5926 -11.5926 -11.5742 -11.5742 -11.2776 -11.2776 -11.1952 -11.1952 -11.1399 -11.1399 -11.0756 -11.0756 -5.8712 -5.8712 -5.8708 -5.8708 -5.6277 -5.6277 -5.6245 -5.6245 -5.3243 -5.3243 -5.3153 -5.3153 -5.1688 -5.1688 -5.1598 -5.1598 -5.0958 -5.0958 -5.0928 -5.0928 -3.1604 -3.1604 -3.1600 -3.1600 4.2605 4.2605 4.2614 4.2614 6.1318 6.1318 6.1495 6.1495 7.2743 7.2743 7.2836 7.2836 7.8157 7.8157 7.8242 7.8242 9.2452 9.2452 9.2766 9.2766 13.2004 13.2004 13.2080 13.2080 13.4680 13.4680 13.4742 13.4742 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 0.9994 0.9994 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1574 ( 3418 PWs) bands (ev): -30.1386 -30.1386 -30.1386 -30.1386 -11.5933 -11.5933 -11.5746 -11.5746 -11.2783 -11.2783 -11.1949 -11.1949 -11.1399 -11.1399 -11.0749 -11.0749 -5.8644 -5.8644 -5.8643 -5.8643 -5.6270 -5.6270 -5.6244 -5.6244 -5.3245 -5.3245 -5.3140 -5.3140 -5.1690 -5.1690 -5.1589 -5.1589 -5.0953 -5.0953 -5.0931 -5.0931 -3.1655 -3.1655 -3.1654 -3.1654 4.0902 4.0902 4.0915 4.0915 6.3944 6.3944 6.4053 6.4053 7.1442 7.1442 7.1451 7.1451 7.8988 7.8988 7.9017 7.9017 9.7485 9.7485 9.7838 9.7838 11.8143 11.8143 11.8188 11.8188 14.0006 14.0006 14.0008 14.0008 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 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 =-0.5000-0.5000 0.0000 ( 3444 PWs) bands (ev): -30.1343 -30.1343 -30.1343 -30.1343 -11.5780 -11.5780 -11.5780 -11.5780 -11.2469 -11.2469 -11.2469 -11.2469 -11.1247 -11.1247 -11.1247 -11.1247 -5.8819 -5.8819 -5.8819 -5.8819 -5.6223 -5.6223 -5.6223 -5.6223 -5.3179 -5.3179 -5.3179 -5.3179 -5.1697 -5.1697 -5.1697 -5.1697 -5.0992 -5.0992 -5.0992 -5.0992 -3.2010 -3.2010 -3.2010 -3.2010 5.0342 5.0342 5.0342 5.0342 5.9219 5.9219 5.9219 5.9219 7.3901 7.3901 7.3901 7.3901 7.8368 7.8368 7.8368 7.8368 8.3508 8.3508 8.3508 8.3508 12.9589 12.9589 12.9589 12.9589 13.4912 13.4912 13.4912 13.4912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1574 ( 3428 PWs) bands (ev): -30.1343 -30.1343 -30.1343 -30.1343 -11.5782 -11.5782 -11.5782 -11.5782 -11.2473 -11.2473 -11.2473 -11.2473 -11.1248 -11.1248 -11.1248 -11.1248 -5.8748 -5.8748 -5.8748 -5.8748 -5.6219 -5.6219 -5.6219 -5.6219 -5.3175 -5.3175 -5.3175 -5.3175 -5.1693 -5.1693 -5.1693 -5.1693 -5.0990 -5.0990 -5.0990 -5.0990 -3.2082 -3.2082 -3.2082 -3.2082 4.8791 4.8791 4.8791 4.8791 5.9067 5.9067 5.9067 5.9067 7.1959 7.1959 7.1959 7.1959 8.2348 8.2348 8.2348 8.2348 8.9200 8.9200 8.9200 8.9200 11.4538 11.4538 11.4538 11.4538 14.3881 14.3881 14.3881 14.3881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3451 ev ! total energy = -533.40741308 Ry Harris-Foulkes estimate = -533.40741308 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -248.74763907 Ry hartree contribution = 166.68676959 Ry xc contribution = -122.97966480 Ry ewald contribution = -328.36683075 Ry smearing contrib. (-TS) = -0.00004805 Ry convergence has been achieved in 14 iterations Writing output data file CaGaN.save init_run : 1.33s CPU 1.51s WALL ( 1 calls) electrons : 38.78s CPU 40.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.78s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 32.50s CPU 33.74s WALL ( 14 calls) sum_band : 5.06s CPU 5.14s WALL ( 14 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.05s WALL ( 15 calls) newd : 1.15s CPU 1.18s WALL ( 15 calls) mix_rho : 0.04s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 580 calls) cegterg : 31.30s CPU 31.72s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.28s WALL ( 280 calls) addusdens : 0.72s CPU 0.73s WALL ( 14 calls) Called by *egterg: h_psi : 15.42s CPU 15.85s WALL ( 1440 calls) s_psi : 1.37s CPU 1.40s WALL ( 1440 calls) g_psi : 0.04s CPU 0.04s WALL ( 1140 calls) cdiaghg : 12.04s CPU 11.91s WALL ( 1420 calls) cegterg:over : 1.02s CPU 1.06s WALL ( 1140 calls) cegterg:upda : 0.89s CPU 0.94s WALL ( 1140 calls) cegterg:last : 0.26s CPU 0.30s WALL ( 280 calls) cdiaghg:chol : 0.68s CPU 0.68s WALL ( 1420 calls) cdiaghg:inve : 0.39s CPU 0.45s WALL ( 1420 calls) cdiaghg:para : 0.73s CPU 0.76s WALL ( 2840 calls) Called by h_psi: h_psi:vloc : 12.14s CPU 12.54s WALL ( 1440 calls) h_psi:vnl : 3.21s CPU 3.27s WALL ( 1440 calls) add_vuspsi : 1.70s CPU 1.72s WALL ( 1440 calls) General routines calbec : 1.95s CPU 2.02s WALL ( 1720 calls) fft : 0.16s CPU 0.14s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 13.49s CPU 13.87s WALL ( 242524 calls) interpolate : 0.04s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 5.90s CPU 6.07s WALL ( 243089 calls) PWSCF : 43.16s CPU 46.20s WALL This run was terminated on: 16:39:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=