Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:52:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 24 15 4 1346 655 108 Max 25 16 5 1354 673 121 Sum 869 545 169 48609 23883 4093 bravais-lattice index = 14 lattice parameter (alat) = 5.8222 a.u. unit-cell volume = 499.6599 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 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)= 5.822246 celldm(2)= 1.000000 celldm(3)= 2.531646 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 2.531646 ) 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 0.395000 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Mo 14.00 95.94000 Mo( 1.00) N 5.00 14.00670 N( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1316667), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1316667), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1316667), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1316667), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1316667), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1316667), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1316667), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1316667), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1316667), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1316667), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1316667), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1316667), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1316667), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1316667), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1316667), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 48609 G-vectors FFT dimensions: ( 36, 36, 90) Smooth grid: 23883 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 186, 76) NL pseudopotentials 0.23 Mb ( 93, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1353) G-vector shells 0.01 Mb ( 672) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 186, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.38 Mb ( 164, 2, 76) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 63.99654, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 7.1 secs total energy = -600.23090857 Ry Harris-Foulkes estimate = -602.02256602 Ry estimated scf accuracy < 2.20175054 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 4.5 total cpu time spent up to now is 13.7 secs total energy = -595.41874916 Ry Harris-Foulkes estimate = -608.00988733 Ry estimated scf accuracy < 75.13807016 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 5.0 total cpu time spent up to now is 20.4 secs total energy = -601.10327380 Ry Harris-Foulkes estimate = -602.18465647 Ry estimated scf accuracy < 5.63115492 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 2.8 total cpu time spent up to now is 24.1 secs total energy = -601.60336762 Ry Harris-Foulkes estimate = -601.62667604 Ry estimated scf accuracy < 0.14845726 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.9 total cpu time spent up to now is 27.9 secs total energy = -601.60152568 Ry Harris-Foulkes estimate = -601.61142212 Ry estimated scf accuracy < 0.03814497 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 4.9 total cpu time spent up to now is 32.6 secs total energy = -601.60759609 Ry Harris-Foulkes estimate = -601.60805421 Ry estimated scf accuracy < 0.00311643 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 4.0 total cpu time spent up to now is 36.5 secs total energy = -601.60756658 Ry Harris-Foulkes estimate = -601.60778863 Ry estimated scf accuracy < 0.00083818 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.9 total cpu time spent up to now is 40.5 secs total energy = -601.60768887 Ry Harris-Foulkes estimate = -601.60769078 Ry estimated scf accuracy < 0.00000545 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 3.9 total cpu time spent up to now is 45.5 secs total energy = -601.60769161 Ry Harris-Foulkes estimate = -601.60769239 Ry estimated scf accuracy < 0.00000235 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 2.4 total cpu time spent up to now is 48.9 secs total energy = -601.60769193 Ry Harris-Foulkes estimate = -601.60769196 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-11, avg # of iterations = 4.1 total cpu time spent up to now is 54.0 secs total energy = -601.60769195 Ry Harris-Foulkes estimate = -601.60769196 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-11, avg # of iterations = 2.5 total cpu time spent up to now is 57.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3001 PWs) bands (ev): -47.8803 -47.8803 -47.8674 -47.8674 -39.9738 -39.9738 -39.6997 -39.6997 -20.7370 -20.7370 -20.6783 -20.6783 -15.8550 -15.8550 -15.3578 -15.3578 -13.5402 -13.5402 -13.2973 -13.2973 -12.9914 -12.9914 -12.7304 -12.7304 -12.1045 -12.1045 -11.9608 -11.9608 -11.8745 -11.8745 -11.8270 -11.8270 3.3189 3.3189 4.3451 4.3451 13.5362 13.5362 15.1885 15.1885 15.5638 15.5638 15.9192 15.9192 16.1369 16.1369 16.3120 16.3120 16.3983 16.3983 17.3455 17.3455 17.6513 17.6513 17.8692 17.8692 18.0815 18.0815 19.4701 19.4701 19.6076 19.6076 20.7498 20.7498 21.0387 21.0387 21.2465 21.2465 21.2604 21.2604 22.3866 22.3866 22.7648 22.7648 22.8550 22.8550 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 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 0.1317 ( 3017 PWs) bands (ev): -47.8804 -47.8804 -47.8674 -47.8674 -39.9741 -39.9741 -39.6997 -39.6997 -20.7373 -20.7373 -20.6779 -20.6779 -15.8549 -15.8549 -15.3579 -15.3579 -13.5392 -13.5392 -13.2965 -13.2965 -12.9986 -12.9986 -12.7330 -12.7330 -12.0676 -12.0676 -11.9473 -11.9473 -11.8863 -11.8863 -11.8588 -11.8588 3.3414 3.3414 4.3370 4.3370 13.4064 13.4064 14.3264 14.3264 16.0481 16.0481 16.0668 16.0668 16.4153 16.4153 16.4250 16.4250 16.8249 16.8249 16.9820 16.9820 17.5633 17.5633 17.7733 17.7733 18.6492 18.6492 19.8329 19.8329 19.9713 19.9713 20.6188 20.6188 20.7556 20.7556 20.8478 20.8478 21.0288 21.0288 22.1285 22.1285 22.7417 22.7417 23.1223 23.1223 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 0.9999 0.9999 0.9529 0.9529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 3001 PWs) bands (ev): -47.8767 -47.8767 -47.8647 -47.8647 -39.9597 -39.9597 -39.7061 -39.7061 -20.7454 -20.7454 -20.6916 -20.6916 -15.8545 -15.8545 -15.3972 -15.3972 -13.5279 -13.5279 -13.3217 -13.3217 -12.9858 -12.9858 -12.7679 -12.7679 -12.1041 -12.1041 -11.9862 -11.9862 -11.9280 -11.9280 -11.8411 -11.8411 3.5377 3.5377 4.5302 4.5302 13.5916 13.5916 14.5721 14.5721 15.4605 15.4605 15.8799 15.8799 15.9349 15.9349 16.2614 16.2614 16.4317 16.4317 16.8477 16.8477 17.0041 17.0041 18.3952 18.3952 18.7068 18.7068 19.5025 19.5025 19.6381 19.6381 20.1036 20.1036 20.6245 20.6245 21.9078 21.9078 21.9932 21.9932 22.1760 22.1760 22.7943 22.7943 23.0018 23.0018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1317 ( 3009 PWs) bands (ev): -47.8767 -47.8767 -47.8647 -47.8647 -39.9598 -39.9598 -39.7062 -39.7062 -20.7459 -20.7459 -20.6911 -20.6911 -15.8544 -15.8544 -15.3973 -15.3973 -13.5280 -13.5280 -13.3228 -13.3228 -12.9873 -12.9873 -12.7658 -12.7658 -12.0930 -12.0930 -11.9874 -11.9874 -11.9235 -11.9235 -11.8558 -11.8558 3.5572 3.5572 4.5249 4.5249 13.4767 13.4767 14.1253 14.1253 15.4023 15.4023 15.8990 15.8990 16.0591 16.0591 16.3091 16.3091 16.9157 16.9157 17.0753 17.0753 17.2061 17.2061 17.8096 17.8096 19.3541 19.3541 19.7100 19.7100 19.8478 19.8478 20.1759 20.1759 20.3326 20.3326 21.3849 21.3849 21.5732 21.5732 22.1929 22.1929 22.4841 22.4841 23.2069 23.2069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 2995 PWs) bands (ev): -47.8676 -47.8676 -47.8584 -47.8584 -39.9208 -39.9208 -39.7263 -39.7263 -20.7655 -20.7655 -20.7249 -20.7249 -15.8475 -15.8475 -15.5012 -15.5012 -13.5026 -13.5026 -13.3627 -13.3627 -12.9867 -12.9867 -12.8456 -12.8456 -12.1715 -12.1715 -12.0938 -12.0938 -11.9585 -11.9585 -11.8555 -11.8555 4.1152 4.1152 4.9816 4.9816 13.1550 13.1550 13.7742 13.7742 14.6310 14.6310 15.1601 15.1601 15.7622 15.7622 15.8194 15.8194 16.1586 16.1586 16.6138 16.6138 17.7803 17.7803 19.0756 19.0756 19.2842 19.2842 19.4218 19.4218 19.7920 19.7920 20.5209 20.5209 20.6482 20.6482 21.0983 21.0983 22.3482 22.3482 22.6827 22.6827 22.7588 22.7588 23.0886 23.0886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1317 ( 2979 PWs) bands (ev): -47.8676 -47.8676 -47.8584 -47.8584 -39.9207 -39.9207 -39.7261 -39.7261 -20.7661 -20.7661 -20.7243 -20.7243 -15.8473 -15.8473 -15.5011 -15.5011 -13.5041 -13.5041 -13.3648 -13.3648 -12.9828 -12.9828 -12.8388 -12.8388 -12.1892 -12.1892 -12.0978 -12.0978 -11.9466 -11.9466 -11.8530 -11.8530 4.1282 4.1282 4.9823 4.9823 13.0964 13.0964 13.6952 13.6952 14.5803 14.5803 15.1751 15.1751 15.2394 15.2394 15.7275 15.7275 16.4673 16.4673 17.3168 17.3168 17.9847 17.9847 18.6071 18.6071 19.2047 19.2047 19.7937 19.7937 20.0681 20.0681 20.2037 20.2037 20.9841 20.9841 21.2804 21.2804 22.1356 22.1356 22.3080 22.3080 22.4116 22.4116 23.1948 23.1948 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 2983 PWs) bands (ev): -47.8578 -47.8578 -47.8529 -47.8529 -39.8669 -39.8669 -39.7613 -39.7613 -20.7834 -20.7834 -20.7617 -20.7617 -15.8176 -15.8176 -15.6323 -15.6323 -13.4746 -13.4746 -13.3972 -13.3972 -12.9895 -12.9895 -12.9190 -12.9190 -12.2714 -12.2714 -12.2316 -12.2316 -11.9182 -11.9182 -11.8688 -11.8688 4.8370 4.8370 5.3956 5.3956 12.2149 12.2149 13.0409 13.0409 14.1738 14.1738 14.5882 14.5882 14.8500 14.8500 15.2806 15.2806 16.8124 16.8124 16.8751 16.8751 18.6746 18.6746 19.0491 19.0491 19.0750 19.0750 19.5916 19.5916 19.7882 19.7882 21.0130 21.0130 21.4428 21.4428 22.2086 22.2086 22.3179 22.3179 22.7210 22.7210 22.9539 22.9539 23.1326 23.1326 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 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 0.3750 0.1317 ( 2986 PWs) bands (ev): -47.8578 -47.8578 -47.8529 -47.8529 -39.8668 -39.8668 -39.7615 -39.7615 -20.7838 -20.7838 -20.7613 -20.7613 -15.8176 -15.8176 -15.6322 -15.6322 -13.4756 -13.4756 -13.3967 -13.3967 -12.9912 -12.9912 -12.9163 -12.9163 -12.2843 -12.2843 -12.2191 -12.2191 -11.9248 -11.9248 -11.8624 -11.8624 4.8452 4.8452 5.4009 5.4009 12.2267 12.2267 13.0271 13.0271 14.1010 14.1010 14.6146 14.6146 14.8334 14.8334 14.9379 14.9379 16.6467 16.6467 17.2900 17.2900 18.8720 18.8720 18.9367 18.9367 19.2309 19.2309 19.4832 19.4832 20.1853 20.1853 21.4293 21.4293 21.6035 21.6035 22.2861 22.2861 22.4822 22.4822 22.5809 22.5809 22.8972 22.8972 23.2629 23.2629 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 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 = 0.0000-0.5000 0.0000 ( 2990 PWs) bands (ev): -47.8522 -47.8522 -47.8522 -47.8522 -39.8103 -39.8103 -39.8103 -39.8103 -20.7840 -20.7840 -20.7840 -20.7840 -15.7466 -15.7466 -15.7466 -15.7466 -13.4368 -13.4368 -13.4368 -13.4368 -12.9694 -12.9694 -12.9694 -12.9694 -12.2999 -12.2999 -12.2999 -12.2999 -11.8868 -11.8868 -11.8868 -11.8868 5.3729 5.3729 5.3729 5.3729 12.1558 12.1558 12.1558 12.1558 14.4382 14.4382 14.4382 14.4382 14.6664 14.6664 14.6664 14.6664 17.0303 17.0303 17.0303 17.0303 18.9484 18.9484 18.9484 18.9484 19.1570 19.1570 19.1570 19.1570 20.6161 20.6161 20.6161 20.6161 21.9210 21.9210 21.9210 21.9210 22.9500 22.9500 22.9500 22.9500 23.4196 23.4196 23.4196 23.4196 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 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 0.1317 ( 2978 PWs) bands (ev): -47.8522 -47.8522 -47.8522 -47.8522 -39.8102 -39.8102 -39.8102 -39.8102 -20.7840 -20.7840 -20.7840 -20.7840 -15.7464 -15.7464 -15.7464 -15.7464 -13.4355 -13.4355 -13.4355 -13.4355 -12.9739 -12.9739 -12.9739 -12.9739 -12.2939 -12.2939 -12.2939 -12.2939 -11.8896 -11.8896 -11.8896 -11.8896 5.3797 5.3797 5.3797 5.3797 12.1696 12.1696 12.1696 12.1696 14.4321 14.4321 14.4321 14.4321 14.5153 14.5153 14.5153 14.5153 16.9454 16.9454 16.9454 16.9454 18.9793 18.9793 18.9793 18.9793 19.4843 19.4843 19.4843 19.4843 20.9172 20.9172 20.9172 20.9172 22.4332 22.4332 22.4332 22.4332 22.6746 22.6746 22.6746 22.6746 23.5042 23.5042 23.5042 23.5042 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 0.1102 0.1102 0.1102 0.1102 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 = 0.1250 0.1250-0.0000 ( 2997 PWs) bands (ev): -47.8731 -47.8731 -47.8620 -47.8620 -39.9462 -39.9462 -39.7117 -39.7117 -20.7538 -20.7538 -20.7043 -20.7043 -15.8534 -15.8534 -15.4326 -15.4326 -13.5278 -13.5278 -13.3329 -13.3329 -12.9869 -12.9869 -12.8007 -12.8007 -12.1015 -12.1015 -12.0249 -12.0249 -11.9579 -11.9579 -11.8685 -11.8685 3.7273 3.7273 4.6772 4.6772 13.6517 13.6517 14.3185 14.3185 15.1461 15.1461 15.5172 15.5172 15.8606 15.8606 16.2450 16.2450 16.4422 16.4422 16.7250 16.7250 16.8187 16.8187 18.6887 18.6887 19.0523 19.0523 19.6596 19.6596 19.8190 19.8190 19.9795 19.9795 20.6589 20.6589 21.4930 21.4930 22.0819 22.0819 22.2389 22.2389 22.9676 22.9676 23.1277 23.1277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1317 ( 3002 PWs) bands (ev): -47.8731 -47.8731 -47.8620 -47.8620 -39.9464 -39.9464 -39.7117 -39.7117 -20.7543 -20.7543 -20.7038 -20.7038 -15.8533 -15.8533 -15.4327 -15.4327 -13.5286 -13.5286 -13.3348 -13.3348 -12.9853 -12.9853 -12.7970 -12.7970 -12.1034 -12.1034 -12.0302 -12.0302 -11.9440 -11.9440 -11.8783 -11.8783 3.7448 3.7448 4.6739 4.6739 13.5401 13.5401 14.0346 14.0346 15.1522 15.1522 15.4280 15.4280 15.6265 15.6265 16.2752 16.2752 16.8728 16.8728 17.1303 17.1303 17.2181 17.2181 18.0464 18.0464 19.4298 19.4298 19.6294 19.6294 20.1043 20.1043 20.2404 20.2404 20.4631 20.4631 21.4471 21.4471 21.8764 21.8764 22.1059 22.1059 22.7044 22.7044 23.2423 23.2423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 2989 PWs) bands (ev): -47.8642 -47.8642 -47.8557 -47.8557 -39.9095 -39.9095 -39.7296 -39.7296 -20.7737 -20.7737 -20.7363 -20.7363 -15.8458 -15.8458 -15.5268 -15.5268 -13.5305 -13.5305 -13.3458 -13.3458 -13.0132 -13.0132 -12.8572 -12.8572 -12.1760 -12.1760 -12.1093 -12.1093 -11.9960 -11.9960 -11.8910 -11.8910 4.2179 4.2179 5.0181 5.0181 13.3238 13.3238 13.6906 13.6906 14.3674 14.3674 14.8706 14.8706 15.7749 15.7749 15.9610 15.9610 16.4821 16.4821 16.9610 16.9610 17.7252 17.7252 18.5888 18.5888 18.9508 18.9508 19.2723 19.2723 19.8319 19.8319 21.0229 21.0229 21.0740 21.0740 21.3024 21.3024 21.5618 21.5618 22.6781 22.6781 22.9797 22.9797 23.0848 23.0848 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 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 = 0.1250 0.2500 0.1317 ( 2991 PWs) bands (ev): -47.8641 -47.8641 -47.8557 -47.8557 -39.9096 -39.9096 -39.7295 -39.7295 -20.7742 -20.7742 -20.7358 -20.7358 -15.8457 -15.8457 -15.5269 -15.5269 -13.5322 -13.5322 -13.3477 -13.3477 -13.0099 -13.0099 -12.8519 -12.8519 -12.1865 -12.1865 -12.1181 -12.1181 -11.9823 -11.9823 -11.8910 -11.8910 4.2310 4.2310 5.0191 5.0191 13.2742 13.2742 13.6100 13.6100 14.3381 14.3381 14.8898 14.8898 15.2621 15.2621 15.9279 15.9279 16.8356 16.8356 17.4658 17.4658 17.9384 17.9384 18.3208 18.3208 18.8722 18.8722 19.4646 19.4646 19.8107 19.8107 20.8539 20.8539 21.4361 21.4361 21.6744 21.6744 21.9363 21.9363 22.3904 22.3904 22.7292 22.7292 23.1134 23.1134 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 0.9282 0.9282 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 = 0.1250 0.3750-0.0000 ( 2992 PWs) bands (ev): -47.8546 -47.8546 -47.8500 -47.8500 -39.8590 -39.8590 -39.7613 -39.7613 -20.7915 -20.7915 -20.7715 -20.7715 -15.8180 -15.8180 -15.6467 -15.6467 -13.5268 -13.5268 -13.3545 -13.3545 -13.0699 -13.0699 -12.8820 -12.8820 -12.2828 -12.2828 -12.2304 -12.2304 -11.9666 -11.9666 -11.9027 -11.9027 4.8087 4.8087 5.2947 5.2947 12.5596 12.5596 12.9318 12.9318 14.3416 14.3416 14.5516 14.5516 15.2257 15.2257 15.3798 15.3798 17.1179 17.1179 17.1914 17.1914 18.3188 18.3188 18.3769 18.3769 18.9680 18.9680 19.3996 19.3996 19.5020 19.5020 20.5201 20.5201 21.9049 21.9049 22.4929 22.4929 22.6354 22.6354 22.7766 22.7766 22.8959 22.8959 23.7621 23.7621 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 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 = 0.1250 0.3750 0.1317 ( 2978 PWs) bands (ev): -47.8546 -47.8546 -47.8500 -47.8500 -39.8588 -39.8588 -39.7612 -39.7612 -20.7918 -20.7918 -20.7711 -20.7711 -15.8178 -15.8178 -15.6466 -15.6466 -13.5276 -13.5276 -13.3538 -13.3538 -13.0713 -13.0713 -12.8800 -12.8800 -12.2881 -12.2881 -12.2267 -12.2267 -11.9679 -11.9679 -11.9003 -11.9003 4.8179 4.8179 5.2996 5.2996 12.5600 12.5600 12.9220 12.9220 14.2594 14.2594 14.5281 14.5281 15.1069 15.1069 15.1995 15.1995 16.9535 16.9535 17.4844 17.4844 18.4429 18.4429 18.7433 18.7433 19.0933 19.0933 19.2248 19.2248 19.6653 19.6653 20.8721 20.8721 22.1827 22.1827 22.3512 22.3512 22.6016 22.6016 22.8313 22.8313 23.0043 23.0043 23.5583 23.5583 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 0.7721 0.7721 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 = 0.1250-0.5000 0.0000 ( 2992 PWs) bands (ev): -47.8491 -47.8491 -47.8491 -47.8491 -39.8063 -39.8063 -39.8063 -39.8063 -20.7927 -20.7927 -20.7926 -20.7926 -15.7597 -15.7597 -15.7445 -15.7445 -13.5192 -13.5192 -13.3623 -13.3623 -13.0996 -13.0996 -12.8847 -12.8847 -12.3247 -12.3247 -12.2835 -12.2835 -11.9482 -11.9482 -11.9102 -11.9102 5.2358 5.2358 5.2405 5.2405 12.3864 12.3864 12.4504 12.4504 14.4635 14.4635 14.4881 14.4881 14.9576 14.9576 15.0398 15.0398 17.3434 17.3434 17.3518 17.3518 18.1717 18.1717 18.2178 18.2178 19.2376 19.2376 19.3506 19.3506 19.9564 19.9564 20.0125 20.0125 22.6857 22.6857 22.7161 22.7161 22.8773 22.8773 23.0740 23.0740 23.5345 23.5345 23.5701 23.5701 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 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 = 0.1250-0.5000 0.1317 ( 2964 PWs) bands (ev): -47.8491 -47.8491 -47.8491 -47.8491 -39.8060 -39.8060 -39.8060 -39.8060 -20.7927 -20.7927 -20.7925 -20.7925 -15.7595 -15.7595 -15.7443 -15.7443 -13.5186 -13.5186 -13.3604 -13.3604 -13.1034 -13.1034 -12.8872 -12.8872 -12.3220 -12.3220 -12.2801 -12.2801 -11.9489 -11.9489 -11.9117 -11.9117 5.2428 5.2428 5.2477 5.2477 12.3938 12.3938 12.4561 12.4561 14.3875 14.3875 14.4043 14.4043 14.8762 14.8762 14.9402 14.9402 17.1798 17.1798 17.1887 17.1887 18.5811 18.5811 18.6385 18.6385 19.3078 19.3078 19.3899 19.3899 20.2030 20.2030 20.2315 20.2315 22.5603 22.5603 22.5701 22.5701 23.0523 23.0523 23.2082 23.2082 23.6920 23.6920 23.7557 23.7557 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 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 = 0.2500 0.2500-0.0000 ( 2973 PWs) bands (ev): -47.8556 -47.8556 -47.8491 -47.8491 -39.8789 -39.8789 -39.7406 -39.7406 -20.7931 -20.7931 -20.7647 -20.7647 -15.8390 -15.8390 -15.5966 -15.5966 -13.5714 -13.5714 -13.3213 -13.3213 -13.0935 -13.0935 -12.8707 -12.8707 -12.2220 -12.2220 -12.1713 -12.1713 -12.0473 -12.0473 -11.9481 -11.9481 4.4614 4.4614 5.0684 5.0684 13.1804 13.1804 13.6596 13.6596 14.3448 14.3448 14.6118 14.6118 15.5108 15.5108 16.1629 16.1629 17.1028 17.1028 17.6553 17.6553 17.8566 17.8566 18.1047 18.1047 18.5159 18.5159 19.0665 19.0665 19.1084 19.1084 20.1218 20.1218 22.1337 22.1337 22.1893 22.1893 22.2838 22.2838 22.8795 22.8795 23.2038 23.2038 23.4569 23.4569 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 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 = 0.2500 0.2500 0.1317 ( 2992 PWs) bands (ev): -47.8556 -47.8556 -47.8492 -47.8492 -39.8791 -39.8791 -39.7408 -39.7408 -20.7935 -20.7935 -20.7644 -20.7644 -15.8389 -15.8389 -15.5967 -15.5967 -13.5729 -13.5729 -13.3220 -13.3220 -13.0930 -13.0930 -12.8674 -12.8674 -12.2221 -12.2221 -12.1794 -12.1794 -12.0370 -12.0370 -11.9524 -11.9524 4.4741 4.4741 5.0708 5.0708 13.1439 13.1439 13.6308 13.6308 14.3315 14.3315 14.5419 14.5419 15.1599 15.1599 16.1219 16.1219 17.4624 17.4624 17.8894 17.8894 17.9909 17.9909 18.1114 18.1114 18.4117 18.4117 19.0844 19.0844 19.1162 19.1162 20.7710 20.7710 22.0751 22.0751 22.4469 22.4469 22.4982 22.4982 22.8242 22.8242 22.9483 22.9483 23.5500 23.5500 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 0.9998 0.9998 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 = 0.2500 0.3750-0.0000 ( 2978 PWs) bands (ev): -47.8466 -47.8466 -47.8431 -47.8431 -39.8377 -39.8377 -39.7628 -39.7628 -20.8111 -20.8111 -20.7958 -20.7958 -15.8185 -15.8185 -15.6872 -15.6872 -13.5836 -13.5836 -13.3149 -13.3149 -13.1821 -13.1821 -12.8756 -12.8756 -12.3161 -12.3161 -12.2518 -12.2518 -12.0505 -12.0505 -11.9755 -11.9755 4.7210 4.7210 5.0428 5.0428 12.8691 12.8691 13.4538 13.4538 14.5620 14.5620 14.8888 14.8888 15.3765 15.3765 15.9202 15.9202 17.3246 17.3246 17.4470 17.4470 17.9920 17.9920 18.1908 18.1908 18.3411 18.3411 19.1619 19.1619 19.3261 19.3261 19.3516 19.3516 22.8082 22.8082 23.0278 23.0278 23.1741 23.1741 23.3331 23.3331 23.4503 23.4503 23.7611 23.7611 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 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 = 0.2500 0.3750 0.1317 ( 2979 PWs) bands (ev): -47.8466 -47.8466 -47.8431 -47.8431 -39.8377 -39.8377 -39.7628 -39.7628 -20.8113 -20.8113 -20.7957 -20.7957 -15.8184 -15.8184 -15.6873 -15.6873 -13.5843 -13.5843 -13.3143 -13.3143 -13.1831 -13.1831 -12.8743 -12.8743 -12.3168 -12.3168 -12.2540 -12.2540 -12.0453 -12.0453 -11.9784 -11.9784 4.7318 4.7318 5.0475 5.0475 12.8524 12.8524 13.4205 13.4205 14.5455 14.5455 14.7549 14.7549 15.1304 15.1304 15.8360 15.8360 17.4754 17.4754 17.7034 17.7034 18.0325 18.0325 18.4384 18.4384 18.5299 18.5299 18.8832 18.8832 19.3232 19.3232 19.9492 19.9492 22.5785 22.5785 22.9432 22.9432 23.2177 23.2177 23.3404 23.3404 23.6718 23.6718 23.7833 23.7834 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 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 = 0.2500-0.5000 0.0000 ( 2964 PWs) bands (ev): -47.8417 -47.8417 -47.8417 -47.8417 -39.7961 -39.7961 -39.7961 -39.7961 -20.8139 -20.8139 -20.8137 -20.8137 -15.7792 -15.7792 -15.7575 -15.7575 -13.5781 -13.5781 -13.3263 -13.3263 -13.2131 -13.2131 -12.8764 -12.8764 -12.3568 -12.3568 -12.2934 -12.2934 -12.0385 -12.0385 -11.9871 -11.9871 4.9192 4.9192 4.9241 4.9241 12.9393 12.9393 13.0799 13.0799 14.9264 14.9264 15.0433 15.0433 15.4579 15.4579 15.4746 15.4746 17.3455 17.3455 17.3554 17.3554 17.8654 17.8654 17.8797 17.8797 18.6148 18.6148 18.6614 18.6614 19.7425 19.7425 19.7912 19.7912 22.8950 22.8950 22.9038 22.9038 23.4614 23.4614 23.6361 23.6361 24.0854 24.0854 24.1612 24.1612 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 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 = 0.2500-0.5000 0.1317 ( 2976 PWs) bands (ev): -47.8417 -47.8417 -47.8417 -47.8417 -39.7962 -39.7962 -39.7962 -39.7962 -20.8139 -20.8139 -20.8137 -20.8137 -15.7792 -15.7792 -15.7575 -15.7575 -13.5781 -13.5781 -13.3266 -13.3266 -13.2130 -13.2130 -12.8764 -12.8764 -12.3585 -12.3585 -12.2945 -12.2945 -12.0372 -12.0372 -11.9860 -11.9860 4.9268 4.9268 4.9320 4.9320 12.9207 12.9207 13.0533 13.0533 14.8191 14.8191 14.9282 14.9282 15.3268 15.3268 15.3285 15.3285 17.4721 17.4721 17.5247 17.5247 18.1070 18.1070 18.1572 18.1572 18.7657 18.7657 18.7864 18.7864 19.7313 19.7313 19.7525 19.7525 22.7763 22.7763 22.7908 22.7908 23.5526 23.5526 23.6830 23.6830 24.0111 24.0111 24.0421 24.0421 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 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 = 0.3750 0.3750-0.0000 ( 2972 PWs) bands (ev): -47.8383 -47.8383 -47.8364 -47.8364 -39.8106 -39.8106 -39.7701 -39.7701 -20.8302 -20.8302 -20.8220 -20.8220 -15.8138 -15.8138 -15.7417 -15.7417 -13.5953 -13.5953 -13.3648 -13.3648 -13.1987 -13.1987 -12.9147 -12.9147 -12.3717 -12.3717 -12.3086 -12.3086 -12.0826 -12.0826 -12.0254 -12.0254 4.6216 4.6216 4.7728 4.7728 13.1132 13.1132 14.0203 14.0203 14.9876 14.9876 15.2795 15.2795 15.4321 15.4321 16.3750 16.3750 16.9199 16.9199 17.2313 17.2313 17.2582 17.2582 17.8846 17.8846 18.7787 18.7787 18.8499 18.8499 19.6458 19.6458 19.6492 19.6492 23.2732 23.2732 23.2924 23.2924 23.5172 23.5172 23.5663 23.5663 24.1164 24.1164 24.4475 24.4475 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 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 = 0.3750 0.3750 0.1317 ( 2973 PWs) bands (ev): -47.8383 -47.8383 -47.8364 -47.8364 -39.8107 -39.8107 -39.7700 -39.7700 -20.8302 -20.8302 -20.8219 -20.8219 -15.8135 -15.8135 -15.7418 -15.7418 -13.5957 -13.5957 -13.3658 -13.3658 -13.1976 -13.1976 -12.9146 -12.9146 -12.3707 -12.3707 -12.3092 -12.3092 -12.0784 -12.0784 -12.0302 -12.0302 4.6323 4.6323 4.7786 4.7786 13.0794 13.0794 14.0262 14.0262 14.6949 14.6949 15.1062 15.1062 15.2698 15.2698 16.2348 16.2348 17.4024 17.4024 17.5694 17.5694 17.7923 17.7923 18.0150 18.0150 18.4141 18.4141 18.5739 18.5739 19.8245 19.8245 20.0366 20.0366 22.9164 22.9164 23.2887 23.2887 23.4278 23.4278 23.7356 23.7356 24.0034 24.0034 24.3642 24.3642 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 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 = 0.3750-0.5000 0.0000 ( 2960 PWs) bands (ev): -47.8343 -47.8343 -47.8343 -47.8343 -39.7861 -39.7861 -39.7861 -39.7861 -20.8357 -20.8357 -20.8356 -20.8356 -15.7969 -15.7969 -15.7815 -15.7815 -13.5813 -13.5813 -13.4188 -13.4188 -13.1725 -13.1725 -12.9481 -12.9481 -12.3963 -12.3963 -12.3457 -12.3457 -12.0769 -12.0769 -12.0446 -12.0446 4.6162 4.6162 4.6188 4.6188 13.5295 13.5295 13.6776 13.6776 15.2776 15.2776 15.4621 15.4621 16.0656 16.0656 16.0916 16.0916 16.8349 16.8349 16.8594 16.8594 17.3469 17.3469 17.3935 17.3935 18.7509 18.7509 18.7681 18.7681 20.0695 20.0695 20.0813 20.0813 23.2950 23.2950 23.3001 23.3001 23.7530 23.7530 23.7887 23.7887 24.6147 24.6147 24.7964 24.7964 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 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 = 0.3750-0.5000 0.1317 ( 2974 PWs) bands (ev): -47.8343 -47.8343 -47.8343 -47.8343 -39.7863 -39.7863 -39.7863 -39.7863 -20.8357 -20.8357 -20.8356 -20.8356 -15.7969 -15.7969 -15.7815 -15.7815 -13.5817 -13.5817 -13.4200 -13.4200 -13.1714 -13.1714 -12.9486 -12.9486 -12.3938 -12.3938 -12.3451 -12.3451 -12.0789 -12.0789 -12.0454 -12.0454 4.6245 4.6245 4.6274 4.6274 13.4977 13.4977 13.6357 13.6357 14.9992 14.9992 15.1118 15.1118 15.9190 15.9190 15.9470 15.9470 17.4172 17.4172 17.4336 17.4336 17.7220 17.7220 17.7453 17.7453 18.3877 18.3877 18.4034 18.4034 20.2662 20.2662 20.2690 20.2690 23.1709 23.1709 23.1872 23.1872 23.7951 23.7951 23.8000 23.8000 24.4132 24.4132 24.5292 24.5292 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 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 ( 2948 PWs) bands (ev): -47.8312 -47.8312 -47.8312 -47.8312 -39.7819 -39.7819 -39.7819 -39.7819 -20.8449 -20.8449 -20.8449 -20.8449 -15.7992 -15.7992 -15.7992 -15.7992 -13.5222 -13.5222 -13.5222 -13.5222 -13.0642 -13.0642 -13.0642 -13.0642 -12.3975 -12.3975 -12.3975 -12.3975 -12.0698 -12.0698 -12.0698 -12.0698 4.4951 4.4951 4.4951 4.4951 13.9112 13.9112 13.9112 13.9112 15.2551 15.2551 15.2551 15.2551 16.4652 16.4652 16.4652 16.4652 16.8447 16.8447 16.8447 16.8447 17.0617 17.0617 17.0617 17.0617 18.6693 18.6693 18.6693 18.6693 20.5176 20.5176 20.5176 20.5176 23.5237 23.5237 23.5237 23.5237 23.8803 23.8803 23.8803 23.8803 24.9764 24.9764 24.9764 24.9764 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 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 0.1317 ( 2956 PWs) bands (ev): -47.8312 -47.8312 -47.8312 -47.8312 -39.7820 -39.7820 -39.7820 -39.7820 -20.8449 -20.8449 -20.8449 -20.8449 -15.7991 -15.7991 -15.7991 -15.7991 -13.5227 -13.5227 -13.5227 -13.5227 -13.0649 -13.0649 -13.0649 -13.0649 -12.3927 -12.3927 -12.3927 -12.3927 -12.0738 -12.0738 -12.0738 -12.0738 4.5038 4.5038 4.5038 4.5038 13.9157 13.9157 13.9157 13.9157 14.8285 14.8285 14.8285 14.8285 16.2912 16.2912 16.2912 16.2912 17.4138 17.4138 17.4138 17.4138 17.5813 17.5813 17.5813 17.5813 18.2987 18.2987 18.2987 18.2987 20.6858 20.6858 20.6858 20.6858 23.3926 23.3926 23.3926 23.3926 23.8753 23.8753 23.8753 23.8753 24.9376 24.9376 24.9376 24.9376 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 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 20.8887 ev ! total energy = -601.60769196 Ry Harris-Foulkes estimate = -601.60769196 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -50.14241900 Ry hartree contribution = 66.61130031 Ry xc contribution = -132.46674762 Ry ewald contribution = -485.60965943 Ry smearing contrib. (-TS) = -0.00016622 Ry convergence has been achieved in 12 iterations Writing output data file TaMoN.save init_run : 1.34s CPU 1.41s WALL ( 1 calls) electrons : 52.58s CPU 53.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.34s CPU 46.15s WALL ( 12 calls) sum_band : 6.31s CPU 6.41s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.86s CPU 0.88s WALL ( 13 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 750 calls) cegterg : 43.91s CPU 44.59s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.74s CPU 1.69s WALL ( 360 calls) addusdens : 0.46s CPU 0.46s WALL ( 12 calls) Called by *egterg: h_psi : 21.12s CPU 21.67s WALL ( 1717 calls) s_psi : 1.98s CPU 2.01s WALL ( 1717 calls) g_psi : 0.06s CPU 0.05s WALL ( 1327 calls) cdiaghg : 17.32s CPU 17.50s WALL ( 1687 calls) cegterg:over : 1.60s CPU 1.63s WALL ( 1327 calls) cegterg:upda : 1.31s CPU 1.23s WALL ( 1327 calls) cegterg:last : 0.39s CPU 0.43s WALL ( 360 calls) cdiaghg:chol : 1.01s CPU 1.01s WALL ( 1687 calls) cdiaghg:inve : 0.63s CPU 0.69s WALL ( 1687 calls) cdiaghg:para : 1.27s CPU 1.24s WALL ( 3374 calls) Called by h_psi: h_psi:vloc : 16.57s CPU 17.03s WALL ( 1717 calls) h_psi:vnl : 4.49s CPU 4.57s WALL ( 1717 calls) add_vuspsi : 2.56s CPU 2.47s WALL ( 1717 calls) General routines calbec : 2.60s CPU 2.76s WALL ( 2077 calls) fft : 0.08s CPU 0.08s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 18.46s CPU 19.06s WALL ( 359528 calls) interpolate : 0.03s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 8.71s CPU 9.18s WALL ( 360015 calls) PWSCF : 57.69s CPU 59.97s WALL This run was terminated on: 20:53:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=