Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 6:54 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 36 19 5 1894 712 115 Max 37 20 6 1905 736 124 Sum 1321 697 213 68357 26113 4331 bravais-lattice index = 14 lattice parameter (alat) = 7.1432 a.u. unit-cell volume = 685.6631 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.143164 celldm(2)= 1.000000 celldm(3)= 1.881217 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 1.881217 ) 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 0.531571 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9406085 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9406085 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9406085 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9406085 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9406085 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9406085 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9406085 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9406085 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1328927), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2657854), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.1328927), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.2657854), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.1328927), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.2657854), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.1328927), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.2657854), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.1328927), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.2657854), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.1328927), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.2657854), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.1328927), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.2657854), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.1328927), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.2657854), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.1328927), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.2657854), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.1328927), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.2657854), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.1328927), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.2657854), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.1328927), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.2657854), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.1328927), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.2657854), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.1328927), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.2657854), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.1328927), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.2657854), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 68357 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 26113 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 194, 60) NL pseudopotentials 0.27 Mb ( 97, 180) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1905) G-vector shells 0.01 Mb ( 882) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 194, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.33 Mb ( 180, 2, 60) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 49.99057, renormalised to 50.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 35.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -241.50769584 Ry Harris-Foulkes estimate = -242.69390945 Ry estimated scf accuracy < 1.63671715 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 4.1 total cpu time spent up to now is 15.2 secs total energy = -241.72738044 Ry Harris-Foulkes estimate = -242.57693471 Ry estimated scf accuracy < 1.68848859 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.9 total cpu time spent up to now is 19.9 secs total energy = -242.14290731 Ry Harris-Foulkes estimate = -242.16318114 Ry estimated scf accuracy < 0.04701822 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 4.6 total cpu time spent up to now is 25.7 secs total energy = -242.15230159 Ry Harris-Foulkes estimate = -242.15320381 Ry estimated scf accuracy < 0.00230436 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 5.4 total cpu time spent up to now is 32.4 secs total energy = -242.15294574 Ry Harris-Foulkes estimate = -242.15298304 Ry estimated scf accuracy < 0.00019672 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 3.0 total cpu time spent up to now is 37.3 secs total energy = -242.15296309 Ry Harris-Foulkes estimate = -242.15300829 Ry estimated scf accuracy < 0.00011065 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41.3 secs total energy = -242.15297417 Ry Harris-Foulkes estimate = -242.15297802 Ry estimated scf accuracy < 0.00000762 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 3.1 total cpu time spent up to now is 46.5 secs total energy = -242.15297633 Ry Harris-Foulkes estimate = -242.15297639 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 2.8 total cpu time spent up to now is 51.5 secs total energy = -242.15297635 Ry Harris-Foulkes estimate = -242.15297637 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 2.6 total cpu time spent up to now is 56.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3309 PWs) bands (ev): -30.3044 -30.3044 -30.2730 -30.2730 -11.5187 -11.5187 -11.2919 -11.2919 -10.2151 -10.2151 -9.8947 -9.8947 -9.8349 -9.8349 -9.7532 -9.7532 -4.8922 -4.8922 -4.0750 -4.0750 1.5070 1.5070 1.5087 1.5087 3.1141 3.1141 3.1242 3.1242 4.2945 4.2945 5.0040 5.0040 5.0307 5.0307 5.6783 5.6783 5.8699 5.8699 6.5922 6.5922 9.8534 9.8534 10.1886 10.1886 10.4562 10.4562 11.4634 11.4634 13.0204 13.0204 13.6029 13.6029 13.6088 13.6088 14.8139 14.8139 14.8206 14.8206 14.8462 14.8462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1329 ( 3280 PWs) bands (ev): -30.2998 -30.2998 -30.2775 -30.2775 -11.4783 -11.4783 -11.3175 -11.3175 -10.1835 -10.1835 -9.9588 -9.9588 -9.8231 -9.8231 -9.7653 -9.7653 -4.7676 -4.7676 -4.1916 -4.1916 1.4969 1.4969 1.4996 1.4996 3.1306 3.1306 3.1377 3.1377 4.5386 4.5386 4.9897 4.9897 5.0086 5.0086 5.5072 5.5072 5.9189 5.9189 6.4557 6.4557 9.9294 9.9294 10.2137 10.2137 10.3528 10.3528 12.0887 12.0887 12.1292 12.1292 13.6196 13.6196 13.6284 13.6284 14.2596 14.2596 14.2834 14.2834 14.8882 14.8882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2658 ( 3276 PWs) bands (ev): -30.2887 -30.2887 -30.2887 -30.2887 -11.3904 -11.3904 -11.3904 -11.3904 -10.0875 -10.0875 -10.0875 -10.0875 -9.7944 -9.7944 -9.7944 -9.7944 -4.4757 -4.4757 -4.4757 -4.4757 1.4893 1.4893 1.4893 1.4893 3.1494 3.1494 3.1494 3.1494 4.9806 4.9806 4.9806 4.9806 5.0718 5.0718 5.0718 5.0718 6.1195 6.1195 6.1195 6.1195 10.1276 10.1276 10.1276 10.1276 10.8776 10.8776 10.8776 10.8776 13.4602 13.4602 13.4602 13.4602 13.6894 13.6894 13.6894 13.6894 13.9401 13.9401 13.9401 13.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1250-0.0000 ( 3277 PWs) bands (ev): -30.3023 -30.3023 -30.2710 -30.2710 -11.5153 -11.5153 -11.3028 -11.3028 -10.2171 -10.2171 -9.9075 -9.9075 -9.8541 -9.8541 -9.7703 -9.7703 -4.7890 -4.7890 -4.0573 -4.0573 0.7281 0.7281 1.5305 1.5305 3.1904 3.1904 3.9467 3.9467 4.1627 4.1627 4.4737 4.4737 5.0750 5.0750 5.8334 5.8334 6.6034 6.6034 6.7301 6.7301 9.5541 9.5541 10.0424 10.0424 10.0600 10.0600 11.5465 11.5465 12.0839 12.0839 13.4997 13.4997 14.3523 14.3523 14.3784 14.3784 14.6298 14.6298 15.0868 15.0868 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 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 0.1329 ( 3291 PWs) bands (ev): -30.2978 -30.2978 -30.2757 -30.2757 -11.4772 -11.4772 -11.3263 -11.3263 -10.1862 -10.1862 -9.9664 -9.9664 -9.8446 -9.8446 -9.7834 -9.7834 -4.6769 -4.6769 -4.1592 -4.1592 0.7290 0.7290 1.5188 1.5188 3.2037 3.2037 3.9255 3.9255 4.1097 4.1097 4.7822 4.7822 5.0628 5.0628 5.8077 5.8077 6.2913 6.2913 6.7988 6.7988 9.5941 9.5941 9.9452 9.9452 10.1050 10.1050 11.5014 11.5014 12.2169 12.2169 13.5875 13.5875 13.9895 13.9895 14.3724 14.3725 14.6141 14.6141 15.0118 15.0118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.2658 ( 3288 PWs) bands (ev): -30.2868 -30.2868 -30.2867 -30.2867 -11.4011 -11.4011 -11.3875 -11.3875 -10.1032 -10.1032 -10.0796 -10.0796 -9.8161 -9.8161 -9.8131 -9.8131 -4.4425 -4.4425 -4.3835 -4.3835 0.7300 0.7300 1.5076 1.5076 3.2173 3.2173 3.9415 3.9415 4.0483 4.0483 5.0499 5.0499 5.2608 5.2608 5.5860 5.5860 6.0754 6.0754 6.7484 6.7484 9.6811 9.6811 9.8029 9.8029 10.5980 10.5980 10.7027 10.7027 13.3818 13.3818 13.4031 13.4031 13.6858 13.6858 14.0037 14.0037 14.3398 14.3398 14.5424 14.5424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2500-0.0000 ( 3273 PWs) bands (ev): -30.2975 -30.2975 -30.2665 -30.2665 -11.5086 -11.5086 -11.3321 -11.3321 -10.2236 -10.2236 -9.9757 -9.9757 -9.8569 -9.8569 -9.8054 -9.8054 -4.5357 -4.5357 -3.9854 -3.9854 -0.3799 -0.3799 1.5961 1.5961 3.2018 3.2018 3.3794 3.3794 4.9685 4.9685 5.2315 5.2315 5.2537 5.2537 5.8849 5.8849 6.6295 6.6295 7.8909 7.8909 8.8875 8.8875 9.2314 9.2314 9.4538 9.4538 11.4597 11.4597 11.7385 11.7385 12.9455 12.9455 14.4282 14.4282 14.4538 14.4538 14.6605 14.6605 15.7754 15.7754 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 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 0.1329 ( 3278 PWs) bands (ev): -30.2930 -30.2930 -30.2710 -30.2710 -11.4761 -11.4761 -11.3501 -11.3501 -10.1957 -10.1957 -10.0058 -10.0058 -9.8692 -9.8692 -9.8197 -9.8197 -4.4642 -4.4642 -4.0406 -4.0406 -0.3781 -0.3781 1.5810 1.5810 3.1729 3.1729 3.3886 3.3886 5.0443 5.0443 5.2365 5.2365 5.4088 5.4088 5.8936 5.8936 6.4428 6.4428 7.8157 7.8157 8.8568 8.8568 9.1676 9.1676 9.5784 9.5784 10.8914 10.8914 12.3970 12.3970 13.2023 13.2023 14.4071 14.4071 14.5427 14.5427 15.0858 15.0858 15.1300 15.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.2658 ( 3292 PWs) bands (ev): -30.2821 -30.2821 -30.2819 -30.2819 -11.4174 -11.4174 -11.3940 -11.3940 -10.1313 -10.1313 -10.0839 -10.0839 -9.8568 -9.8568 -9.8473 -9.8473 -4.3637 -4.3637 -4.1248 -4.1248 -0.3763 -0.3763 1.5661 1.5661 3.1484 3.1484 3.3978 3.3978 5.0647 5.0647 5.2414 5.2414 5.7810 5.7810 5.9676 5.9676 6.0258 6.0258 7.7309 7.7309 8.8264 8.8264 9.1067 9.1067 9.8592 9.8592 10.3861 10.3861 13.4607 13.4607 13.5652 13.5652 13.6318 13.6318 14.4912 14.4912 14.6433 14.6433 15.3499 15.3499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.3750-0.0000 ( 3257 PWs) bands (ev): -30.2926 -30.2926 -30.2619 -30.2619 -11.5041 -11.5041 -11.3658 -11.3658 -10.2320 -10.2320 -10.0479 -10.0479 -9.8475 -9.8475 -9.8316 -9.8316 -4.3259 -4.3259 -3.7760 -3.7760 -1.2875 -1.2875 1.7060 1.7060 2.5520 2.5520 3.6006 3.6006 5.4251 5.4251 5.6325 5.6325 5.9276 5.9276 6.2845 6.2845 6.6707 6.6707 8.2620 8.2620 8.5133 8.5133 8.5390 8.5390 8.6137 8.6137 11.2208 11.2208 12.0693 12.0693 12.4512 12.4512 14.9789 14.9789 15.0260 15.0260 15.3280 15.3280 16.0602 16.0602 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 0.5687 0.5687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1329 ( 3264 PWs) bands (ev): -30.2881 -30.2881 -30.2664 -30.2664 -11.4775 -11.4775 -11.3779 -11.3779 -10.2091 -10.2091 -10.0614 -10.0614 -9.8698 -9.8698 -9.8456 -9.8456 -4.3080 -4.3080 -3.7709 -3.7709 -1.2878 -1.2878 1.6922 1.6922 2.5210 2.5210 3.6050 3.6050 5.4533 5.4533 5.7224 5.7224 5.9220 5.9220 6.3200 6.3200 6.6690 6.6690 8.1852 8.1852 8.3088 8.3088 8.4968 8.4968 8.8918 8.8918 10.6530 10.6530 12.5961 12.5961 12.7753 12.7753 14.7967 14.7967 15.1370 15.1370 15.2574 15.2574 15.6135 15.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.3750-0.2658 ( 3258 PWs) bands (ev): -30.2774 -30.2774 -30.2771 -30.2771 -11.4342 -11.4342 -11.4065 -11.4065 -10.1642 -10.1642 -10.1026 -10.1026 -9.8792 -9.8792 -9.8669 -9.8669 -4.2902 -4.2902 -3.7657 -3.7657 -1.2881 -1.2881 1.6780 1.6780 2.4920 2.4920 3.6094 3.6094 5.4829 5.4829 5.7793 5.7793 5.9429 5.9429 6.4042 6.4042 6.6243 6.6243 8.1077 8.1077 8.2054 8.2054 8.4572 8.4572 9.1617 9.1617 10.1349 10.1349 13.3338 13.3338 13.3822 13.3822 14.0420 14.0420 14.0805 14.0805 15.6437 15.6437 15.8305 15.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 3250 PWs) bands (ev): -30.2905 -30.2905 -30.2600 -30.2600 -11.5028 -11.5028 -11.3813 -11.3813 -10.2356 -10.2356 -10.0765 -10.0765 -9.8429 -9.8429 -9.8399 -9.8399 -4.2730 -4.2730 -3.5886 -3.5886 -1.6918 -1.6918 1.8037 1.8037 2.2708 2.2708 3.7056 3.7056 5.5216 5.5216 5.9718 5.9718 6.0169 6.0169 6.6599 6.6599 6.7584 6.7584 7.9357 7.9357 8.0098 8.0098 8.2594 8.2594 8.8145 8.8145 11.1473 11.1473 12.2742 12.2742 12.3211 12.3211 15.4715 15.4715 15.7452 15.7452 16.0257 16.0258 16.2199 16.2199 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1329 ( 3250 PWs) bands (ev): -30.2861 -30.2861 -30.2645 -30.2645 -11.4788 -11.4788 -11.3908 -11.3908 -10.2155 -10.2155 -10.0854 -10.0854 -9.8671 -9.8671 -9.8533 -9.8533 -4.2671 -4.2671 -3.5686 -3.5686 -1.6930 -1.6930 1.7979 1.7979 2.2301 2.2301 3.7077 3.7077 5.5635 5.5635 5.8310 5.8310 6.1700 6.1700 6.6371 6.6371 6.9463 6.9463 7.9056 7.9056 7.9275 7.9275 8.2200 8.2200 8.9087 8.9087 10.5867 10.5867 12.6127 12.6127 12.7361 12.7361 14.9103 14.9103 15.2791 15.2791 15.6217 15.6218 15.8794 15.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.2658 ( 3264 PWs) bands (ev): -30.2755 -30.2755 -30.2752 -30.2752 -11.4417 -11.4417 -11.4132 -11.4132 -10.1788 -10.1788 -10.1138 -10.1138 -9.8835 -9.8835 -9.8717 -9.8717 -4.2613 -4.2613 -3.5485 -3.5485 -1.6943 -1.6943 1.7922 1.7922 2.1903 2.1903 3.7099 3.7099 5.6080 5.6080 5.7664 5.7664 6.2475 6.2475 6.6392 6.6392 7.1191 7.1191 7.8239 7.8239 7.8951 7.8951 8.1823 8.1823 9.0914 9.0914 10.0343 10.0343 13.2428 13.2428 13.2986 13.2986 13.8606 13.8606 14.3984 14.3984 15.5837 15.5837 15.6817 15.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 3271 PWs) bands (ev): -30.3003 -30.3003 -30.2692 -30.2692 -11.5122 -11.5122 -11.3131 -11.3131 -10.2177 -10.2177 -9.9068 -9.9068 -9.8860 -9.8860 -9.7884 -9.7884 -4.6887 -4.6887 -4.0370 -4.0370 0.7034 0.7034 0.8241 0.8241 3.8845 3.8845 3.9470 3.9470 4.0898 4.0898 4.6435 4.6435 4.6648 4.6648 6.3616 6.3616 6.6281 6.6281 6.9204 6.9204 9.3087 9.3087 9.8635 9.8635 10.0422 10.0422 11.4413 11.4413 11.7265 11.7265 13.0712 13.0712 14.1012 14.1012 14.6695 14.6695 15.2813 15.2813 15.3675 15.4468 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 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 0.1329 ( 3284 PWs) bands (ev): -30.2958 -30.2958 -30.2737 -30.2737 -11.4763 -11.4763 -11.3346 -11.3346 -10.1871 -10.1871 -9.9687 -9.9687 -9.8705 -9.8705 -9.8026 -9.8026 -4.5871 -4.5871 -4.1272 -4.1272 0.7207 0.7207 0.8055 0.8055 3.8868 3.8868 3.8907 3.8907 4.1397 4.1397 4.5103 4.5103 5.0261 5.0261 6.3080 6.3080 6.4328 6.4328 6.8808 6.8808 9.3735 9.3735 9.7520 9.7520 10.0741 10.0741 11.1400 11.1400 12.2903 12.2903 13.1928 13.1928 13.9714 13.9714 14.7710 14.7710 14.8665 14.8665 15.1079 15.1079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.2658 ( 3276 PWs) bands (ev): -30.2848 -30.2848 -30.2848 -30.2848 -11.4070 -11.4070 -11.3891 -11.3891 -10.1076 -10.1076 -10.0783 -10.0783 -9.8370 -9.8370 -9.8362 -9.8362 -4.3613 -4.3613 -4.3416 -4.3416 0.7620 0.7620 0.7632 0.7632 3.8657 3.8657 3.8681 3.8681 4.3051 4.3051 4.3216 4.3216 5.6769 5.6769 5.6774 5.6774 6.6383 6.6383 6.6429 6.6429 9.5377 9.5377 9.5403 9.5403 10.5028 10.5028 10.5081 10.5081 13.3756 13.3756 13.3815 13.3815 13.7791 13.7791 13.7965 13.7965 14.7410 14.7410 14.7561 14.7561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2500-0.0000 ( 3253 PWs) bands (ev): -30.2955 -30.2955 -30.2646 -30.2646 -11.5064 -11.5064 -11.3406 -11.3406 -10.2210 -10.2210 -9.9749 -9.9749 -9.8867 -9.8867 -9.8256 -9.8256 -4.4408 -4.4408 -3.9608 -3.9608 -0.3473 -0.3473 0.8662 0.8662 3.1482 3.1482 4.2150 4.2150 4.5759 4.5759 5.1273 5.1273 5.3787 5.3787 6.2601 6.2601 6.6842 6.6842 7.4310 7.4310 9.1306 9.1306 9.5544 9.5544 9.5702 9.5702 10.9176 10.9176 12.0543 12.0543 12.2426 12.2426 14.4700 14.4700 14.7185 14.7185 15.5347 15.5347 15.6082 15.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1329 ( 3274 PWs) bands (ev): -30.2910 -30.2910 -30.2692 -30.2692 -11.4757 -11.4757 -11.3571 -11.3571 -10.1926 -10.1926 -10.0003 -10.0003 -9.9015 -9.9015 -9.8414 -9.8414 -4.3745 -4.3745 -4.0121 -4.0121 -0.3432 -0.3432 0.8595 0.8595 3.1591 3.1591 4.2220 4.2220 4.4715 4.4715 5.2714 5.2714 5.4997 5.4997 6.3030 6.3030 6.5000 6.5000 7.3289 7.3289 9.1495 9.1495 9.4156 9.4156 9.7095 9.7095 10.6413 10.6413 12.4785 12.4785 12.6305 12.6305 14.1073 14.1073 14.9421 14.9421 15.2305 15.2305 15.6516 15.6517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1514 0.1514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.2658 ( 3276 PWs) bands (ev): -30.2801 -30.2801 -30.2800 -30.2800 -11.4213 -11.4213 -11.3972 -11.3972 -10.1262 -10.1262 -10.0811 -10.0811 -9.8825 -9.8825 -9.8737 -9.8737 -4.2768 -4.2768 -4.0948 -4.0948 -0.3390 -0.3390 0.8527 0.8527 3.1696 3.1696 4.2655 4.2655 4.3607 4.3607 5.2858 5.2858 5.9493 5.9493 6.0833 6.0833 6.3576 6.3576 7.2165 7.2165 9.1994 9.1994 9.2787 9.2787 9.9280 9.9280 10.3242 10.3242 12.9502 12.9502 13.4740 13.4740 13.7688 13.7688 13.9465 13.9465 15.1624 15.1624 15.5169 15.5169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 3258 PWs) bands (ev): -30.2906 -30.2906 -30.2600 -30.2600 -11.5027 -11.5027 -11.3724 -11.3724 -10.2266 -10.2266 -10.0485 -10.0485 -9.8749 -9.8749 -9.8533 -9.8533 -4.2382 -4.2382 -3.7468 -3.7468 -1.2515 -1.2515 0.9890 0.9890 2.5524 2.5524 4.4368 4.4368 4.8867 4.8867 5.7628 5.7628 5.8078 5.8078 6.4246 6.4246 6.7641 6.7641 7.2433 7.2433 8.5993 8.5993 9.1677 9.1677 9.6788 9.6788 10.9171 10.9171 11.7846 11.7846 12.3850 12.3850 14.7516 14.7516 15.2418 15.2418 15.8494 15.8494 16.0149 16.0150 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 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1329 ( 3258 PWs) bands (ev): -30.2862 -30.2862 -30.2645 -30.2645 -11.4775 -11.4775 -11.3837 -11.3837 -10.2026 -10.2026 -10.0567 -10.0567 -9.9006 -9.9006 -9.8689 -9.8689 -4.2220 -4.2220 -3.7434 -3.7434 -1.2500 -1.2500 0.9815 0.9815 2.5498 2.5498 4.4405 4.4405 4.8470 4.8470 5.6854 5.6854 6.0118 6.0118 6.4507 6.4507 6.7385 6.7385 7.1855 7.1855 8.5973 8.5973 9.1226 9.1226 9.7192 9.7192 10.5831 10.5831 12.0400 12.0400 12.8905 12.8905 14.0095 14.0095 15.3491 15.3491 15.5553 15.5553 15.8245 15.8245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.2658 ( 3266 PWs) bands (ev): -30.2755 -30.2755 -30.2753 -30.2753 -11.4369 -11.4369 -11.4102 -11.4102 -10.1547 -10.1547 -10.0964 -10.0964 -9.9097 -9.9097 -9.8939 -9.8939 -4.2058 -4.2058 -3.7401 -3.7401 -1.2486 -1.2486 0.9738 0.9738 2.5471 2.5471 4.4457 4.4457 4.8115 4.8115 5.6650 5.6650 6.1684 6.1684 6.5152 6.5152 6.6590 6.6590 7.1269 7.1269 8.5930 8.5930 9.0763 9.0763 9.8696 9.8696 10.2126 10.2126 12.4673 12.4673 13.2931 13.2931 13.6967 13.6967 14.3181 14.3181 15.8273 15.8273 16.0891 16.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2890 0.2890 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 ( 3260 PWs) bands (ev): -30.2886 -30.2886 -30.2582 -30.2582 -11.5016 -11.5016 -11.3871 -11.3871 -10.2292 -10.2292 -10.0773 -10.0773 -9.8711 -9.8711 -9.8607 -9.8607 -4.1890 -4.1890 -3.5584 -3.5584 -1.6534 -1.6534 1.0581 1.0581 2.3211 2.3211 4.5354 4.5354 5.3138 5.3138 5.3706 5.3706 6.1205 6.1205 6.6976 6.6976 6.8913 6.8913 7.1614 7.1614 7.9999 7.9999 9.1068 9.1068 9.8432 9.8432 10.9457 10.9457 11.6467 11.6467 12.6047 12.6047 14.7914 14.7914 15.4800 15.4800 15.9891 15.9892 16.2925 16.2925 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 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 0.1329 ( 3250 PWs) bands (ev): -30.2842 -30.2842 -30.2626 -30.2626 -11.4789 -11.4789 -11.3959 -11.3959 -10.2079 -10.2079 -10.0813 -10.0813 -9.8976 -9.8976 -9.8766 -9.8766 -4.1835 -4.1835 -3.5422 -3.5422 -1.6530 -1.6530 1.0507 1.0507 2.3123 2.3123 4.5392 4.5392 5.2719 5.2719 5.3494 5.3494 6.1775 6.1775 6.7429 6.7429 7.0227 7.0227 7.0956 7.0956 7.9895 7.9895 9.0568 9.0568 9.8619 9.8619 10.6156 10.6156 11.8909 11.8909 13.0144 13.0144 13.8415 13.8415 15.4420 15.4420 15.9985 15.9985 16.2894 16.2894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.2658 ( 3272 PWs) bands (ev): -30.2736 -30.2736 -30.2733 -30.2733 -11.4439 -11.4439 -11.4169 -11.4169 -10.1684 -10.1684 -10.1068 -10.1068 -9.9152 -9.9152 -9.8982 -9.8982 -4.1780 -4.1780 -3.5261 -3.5261 -1.6526 -1.6526 1.0434 1.0434 2.3032 2.3032 4.5432 4.5432 5.2333 5.2333 5.3339 5.3339 6.2308 6.2308 6.8363 6.8363 6.9616 6.9616 7.1728 7.1728 7.9794 7.9794 9.0086 9.0086 10.0331 10.0331 10.1747 10.1747 12.3036 12.3036 13.1135 13.1135 13.5733 13.5733 14.5831 14.5831 16.3380 16.3380 16.4229 16.4229 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 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 ( 3243 PWs) bands (ev): -30.2907 -30.2907 -30.2601 -30.2601 -11.5025 -11.5025 -11.3636 -11.3636 -10.2165 -10.2165 -10.0021 -10.0021 -9.9239 -9.9239 -9.8690 -9.8690 -4.1947 -4.1947 -3.8869 -3.8869 -0.3749 -0.3749 -0.1023 -0.1023 3.0233 3.0233 4.0146 4.0146 5.4511 5.4511 5.4703 5.4703 5.5598 5.5598 6.2669 6.2669 6.7188 6.7188 6.8161 6.8161 9.7983 9.7983 9.8195 9.8195 9.8944 9.8944 10.1985 10.1985 11.4666 11.4666 12.7080 12.7080 14.1494 14.1494 14.8131 14.8131 15.4522 15.4522 15.8838 15.8838 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 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 0.1329 ( 3274 PWs) bands (ev): -30.2862 -30.2862 -30.2646 -30.2646 -11.4762 -11.4762 -11.3766 -11.3766 -10.1880 -10.1880 -9.9998 -9.9998 -9.9614 -9.9614 -9.8872 -9.8872 -4.1433 -4.1433 -3.9252 -3.9252 -0.3360 -0.3360 -0.1433 -0.1433 3.1509 3.1509 3.8414 3.8414 5.3852 5.3852 5.4512 5.4512 5.8258 5.8258 6.3244 6.3244 6.5606 6.5606 6.7351 6.7351 9.7431 9.7431 9.8117 9.8117 9.9394 9.9394 10.1116 10.1116 11.7387 11.7387 13.1597 13.1597 13.4757 13.4757 15.0655 15.0655 15.7448 15.7448 15.8019 15.8019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.2658 ( 3268 PWs) bands (ev): -30.2754 -30.2754 -30.2754 -30.2754 -11.4320 -11.4320 -11.4073 -11.4073 -10.1207 -10.1207 -10.0781 -10.0781 -9.9331 -9.9331 -9.9295 -9.9295 -4.0423 -4.0423 -4.0131 -4.0131 -0.2418 -0.2418 -0.2394 -0.2394 3.4594 3.4594 3.4932 3.4932 5.4069 5.4069 5.4078 5.4078 6.2134 6.2134 6.2218 6.2218 6.5082 6.5082 6.5175 6.5175 9.7167 9.7167 9.7342 9.7342 10.0374 10.0374 10.0475 10.0475 12.4341 12.4341 12.4439 12.4439 14.3591 14.3591 14.3627 14.3627 15.5175 15.5175 15.5362 15.5362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8233 0.8233 0.6937 0.6937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 3259 PWs) bands (ev): -30.2859 -30.2859 -30.2556 -30.2556 -11.5004 -11.5004 -11.3909 -11.3909 -10.2148 -10.2148 -10.0632 -10.0632 -9.9211 -9.9211 -9.9023 -9.9023 -3.9915 -3.9915 -3.6826 -3.6826 -1.1657 -1.1657 -0.0950 -0.0950 2.6816 2.6816 4.0979 4.0979 5.4395 5.4395 5.6436 5.6436 6.1215 6.1215 6.1660 6.1660 6.7684 6.7684 6.9792 6.9792 8.7470 8.7470 10.2766 10.2766 10.4346 10.4346 10.8617 10.8617 11.0421 11.0421 13.2120 13.2120 13.4767 13.4767 14.8643 14.8643 15.5235 15.5235 16.1662 16.1662 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 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 0.1329 ( 3265 PWs) bands (ev): -30.2815 -30.2815 -30.2600 -30.2600 -11.4787 -11.4787 -11.3998 -11.3998 -10.1888 -10.1888 -10.0530 -10.0530 -9.9617 -9.9617 -9.9209 -9.9209 -3.9785 -3.9785 -3.6823 -3.6823 -1.1560 -1.1560 -0.1101 -0.1101 2.7585 2.7585 4.0212 4.0212 5.3673 5.3673 5.6204 5.6204 6.1414 6.1414 6.3006 6.3006 6.7574 6.7574 6.9364 6.9364 8.8001 8.8001 10.1235 10.1235 10.3931 10.3931 10.7887 10.7887 11.3272 11.3272 12.8132 12.8132 13.6531 13.6531 15.4370 15.4370 15.7949 15.7949 15.9569 15.9569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.2658 ( 3268 PWs) bands (ev): -30.2708 -30.2708 -30.2707 -30.2707 -11.4444 -11.4444 -11.4212 -11.4212 -10.1324 -10.1324 -10.0836 -10.0836 -9.9745 -9.9745 -9.9570 -9.9570 -3.9653 -3.9653 -3.6823 -3.6823 -1.1460 -1.1460 -0.1255 -0.1255 2.8472 2.8472 3.9310 3.9310 5.3164 5.3164 5.5955 5.5955 6.1379 6.1379 6.4718 6.4718 6.7524 6.7524 6.8567 6.8567 8.8558 8.8558 9.9975 9.9975 10.3268 10.3268 10.8405 10.8405 11.5940 11.5940 12.2554 12.2554 14.5260 14.5260 14.8844 14.8844 15.8306 15.8306 15.9846 15.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 3264 PWs) bands (ev): -30.2839 -30.2839 -30.2537 -30.2537 -11.5000 -11.5000 -11.4036 -11.4036 -10.2147 -10.2147 -10.0901 -10.0901 -9.9199 -9.9199 -9.9102 -9.9102 -3.9502 -3.9502 -3.4943 -3.4943 -1.5574 -1.5574 -0.0432 -0.0432 2.5090 2.5090 4.3368 4.3368 5.0564 5.0564 5.8418 5.8418 5.8611 5.8611 6.4227 6.4227 7.1461 7.1461 7.1769 7.1769 8.1223 8.1223 10.6050 10.6050 10.6781 10.6781 10.7049 10.7049 11.2086 11.2086 13.1814 13.1814 13.3970 13.3970 14.6650 14.6650 16.1909 16.1909 16.6654 16.6655 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 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 0.1329 ( 3254 PWs) bands (ev): -30.2795 -30.2795 -30.2581 -30.2581 -11.4803 -11.4803 -11.4107 -11.4107 -10.1908 -10.1908 -10.0786 -10.0786 -9.9579 -9.9579 -9.9299 -9.9299 -3.9452 -3.9452 -3.4854 -3.4854 -1.5511 -1.5511 -0.0568 -0.0568 2.5609 2.5609 4.3173 4.3173 4.9711 4.9711 5.8375 5.8375 5.8601 5.8601 6.4787 6.4787 7.1332 7.1332 7.2392 7.2392 8.1685 8.1685 10.2772 10.2772 10.5611 10.5611 11.0235 11.0235 11.2948 11.2948 12.5195 12.5195 13.7660 13.7660 15.6138 15.6138 15.9220 15.9220 16.2126 16.2126 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.2658 ( 3260 PWs) bands (ev): -30.2689 -30.2689 -30.2687 -30.2687 -11.4500 -11.4500 -11.4283 -11.4283 -10.1428 -10.1428 -10.0906 -10.0906 -9.9849 -9.9849 -9.9615 -9.9615 -3.9402 -3.9402 -3.4765 -3.4765 -1.5447 -1.5447 -0.0705 -0.0705 2.6158 2.6158 4.2983 4.2983 4.8845 4.8845 5.8352 5.8352 5.8593 5.8593 6.5341 6.5341 7.1228 7.1228 7.2941 7.2941 8.2242 8.2242 10.0902 10.0902 10.4770 10.4770 11.2764 11.2764 11.3398 11.3398 12.0110 12.0110 14.4008 14.4008 15.1177 15.1177 16.2478 16.2479 16.7312 16.7315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 3264 PWs) bands (ev): -30.2811 -30.2811 -30.2511 -30.2511 -11.4996 -11.4996 -11.4134 -11.4134 -10.2052 -10.2052 -10.1013 -10.1013 -9.9454 -9.9454 -9.9355 -9.9355 -3.6765 -3.6765 -3.6057 -3.6057 -1.2009 -1.2009 -0.8462 -0.8462 2.8760 2.8760 3.6058 3.6058 4.9227 4.9227 5.3347 5.3347 6.6127 6.6127 6.8790 6.8790 6.9173 6.9173 7.1871 7.1871 8.4663 8.4663 10.0504 10.0504 10.8366 10.8366 11.6290 11.6290 11.8514 11.8514 12.3106 12.3106 14.0225 14.0225 14.5187 14.5187 15.3033 15.3033 16.4818 16.4818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1329 ( 3252 PWs) bands (ev): -30.2767 -30.2767 -30.2555 -30.2555 -11.4815 -11.4815 -11.4197 -11.4197 -10.1790 -10.1790 -10.0780 -10.0780 -9.9904 -9.9904 -9.9610 -9.9610 -3.6622 -3.6622 -3.6098 -3.6098 -1.1523 -1.1523 -0.9018 -0.9018 3.0048 3.0048 3.5251 3.5251 4.9334 4.9334 5.2112 5.2112 6.7472 6.7472 6.8818 6.8818 6.9089 6.9089 7.1424 7.1424 8.6435 8.6435 9.7803 9.7803 10.8730 10.8730 11.3562 11.3562 11.9022 11.9022 12.1266 12.1266 14.4918 14.4918 15.1960 15.1960 15.4750 15.4750 16.6061 16.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.2658 ( 3252 PWs) bands (ev): -30.2661 -30.2661 -30.2661 -30.2661 -11.4531 -11.4531 -11.4363 -11.4363 -10.1156 -10.1156 -10.0796 -10.0796 -10.0218 -10.0218 -10.0125 -10.0125 -3.6422 -3.6422 -3.6196 -3.6196 -1.0310 -1.0310 -1.0299 -1.0299 3.2725 3.2725 3.3071 3.3071 5.0117 5.0117 5.0237 5.0237 6.8906 6.8906 6.8907 6.8907 6.9816 6.9816 6.9987 6.9987 9.1526 9.1526 9.1575 9.1575 11.0080 11.0080 11.0213 11.0213 12.0038 12.0038 12.0041 12.0041 15.3591 15.3591 15.3633 15.3633 16.0265 16.0265 16.0458 16.0458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 3248 PWs) bands (ev): -30.2791 -30.2791 -30.2492 -30.2492 -11.4996 -11.4996 -11.4242 -11.4242 -10.2015 -10.2015 -10.1224 -10.1224 -9.9590 -9.9590 -9.9367 -9.9367 -3.6224 -3.6224 -3.4421 -3.4421 -1.4803 -1.4803 -0.9055 -0.9055 2.9020 2.9020 3.6390 3.6390 4.4304 4.4304 5.2490 5.2490 6.8964 6.8964 6.9463 6.9463 7.3184 7.3184 7.3763 7.3763 8.0079 8.0079 10.3057 10.3057 10.7251 10.7251 11.8087 11.8087 12.0503 12.0503 12.4168 12.4168 13.9340 13.9340 14.4928 14.4928 15.7236 15.7236 16.9197 16.9197 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 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1329 ( 3258 PWs) bands (ev): -30.2748 -30.2748 -30.2536 -30.2536 -11.4830 -11.4830 -11.4293 -11.4293 -10.1765 -10.1765 -10.0975 -10.0975 -9.9958 -9.9958 -9.9701 -9.9701 -3.6169 -3.6169 -3.4376 -3.4376 -1.4542 -1.4542 -0.9397 -0.9397 2.9760 2.9760 3.6253 3.6253 4.4716 4.4716 5.1028 5.1028 6.9412 6.9412 6.9759 6.9759 7.3165 7.3165 7.3894 7.3894 8.1863 8.1863 9.9213 9.9213 10.7204 10.7204 11.3247 11.3247 12.2352 12.2352 12.4326 12.4326 14.7599 14.7599 14.7945 14.7945 15.8301 15.8301 16.5567 16.5567 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 0.8389 0.8389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.2658 ( 3248 PWs) bands (ev): -30.2642 -30.2642 -30.2642 -30.2642 -11.4566 -11.4566 -11.4442 -11.4442 -10.1158 -10.1158 -10.0812 -10.0812 -10.0410 -10.0410 -10.0222 -10.0222 -3.6114 -3.6114 -3.4331 -3.4331 -1.4242 -1.4242 -0.9776 -0.9776 3.0543 3.0543 3.6115 3.6115 4.5576 4.5576 4.9089 4.9089 6.9430 6.9430 7.0430 7.0430 7.3150 7.3150 7.4009 7.4009 8.5443 8.5443 9.3260 9.3260 10.7169 10.7169 11.1463 11.1463 12.2698 12.2698 12.4477 12.4477 15.2553 15.2554 15.7973 15.7973 16.1787 16.1788 16.2596 16.2596 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 0.6314 0.6314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3284 PWs) bands (ev): -30.2772 -30.2772 -30.2474 -30.2474 -11.4997 -11.4997 -11.4342 -11.4342 -10.1956 -10.1956 -10.1418 -10.1418 -9.9744 -9.9744 -9.9397 -9.9397 -3.4486 -3.4486 -3.4059 -3.4059 -1.5415 -1.5415 -1.1804 -1.1804 3.3645 3.3645 3.4057 3.4057 3.7675 3.7675 5.1402 5.1402 7.3805 7.3805 7.3829 7.3829 7.4051 7.4051 7.4479 7.4479 7.5521 7.5521 10.7341 10.7341 10.7993 10.7993 10.8593 10.8593 12.9689 12.9689 12.9689 12.9689 13.3398 13.3398 15.1020 15.1020 15.5067 15.5067 17.3489 17.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.1329 ( 3256 PWs) bands (ev): -30.2728 -30.2728 -30.2517 -30.2517 -11.4843 -11.4843 -11.4384 -11.4384 -10.1717 -10.1717 -10.1135 -10.1135 -10.0078 -10.0078 -9.9779 -9.9779 -3.4374 -3.4374 -3.4072 -3.4072 -1.4928 -1.4928 -1.2379 -1.2379 3.3583 3.3583 3.3876 3.3876 3.9636 3.9636 4.9329 4.9329 7.3804 7.3804 7.3814 7.3814 7.4191 7.4191 7.4484 7.4484 7.8587 7.8587 9.9102 9.9102 10.7908 10.7908 10.8330 10.8330 12.9695 12.9695 12.9696 12.9696 14.3173 14.3173 15.2892 15.2892 15.5727 15.5727 16.6782 16.6782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.2658 ( 3216 PWs) bands (ev): -30.2623 -30.2623 -30.2623 -30.2623 -11.4558 -11.4558 -11.4558 -11.4558 -10.0969 -10.0969 -10.0969 -10.0969 -10.0484 -10.0484 -10.0484 -10.0484 -3.4174 -3.4174 -3.4174 -3.4174 -1.3696 -1.3696 -1.3696 -1.3696 3.3610 3.3610 3.3610 3.3610 4.4426 4.4426 4.4426 4.4426 7.3805 7.3805 7.3805 7.3805 7.4406 7.4406 7.4406 7.4406 8.7127 8.7127 8.7127 8.7127 10.7946 10.7946 10.7946 10.7946 12.9702 12.9702 12.9702 12.9702 15.6349 15.6349 15.6349 15.6349 15.9513 15.9513 15.9513 15.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 12.4550 ev ! total energy = -242.15297636 Ry Harris-Foulkes estimate = -242.15297636 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -8.11232374 Ry hartree contribution = 31.15228674 Ry xc contribution = -66.71755944 Ry ewald contribution = -198.47516909 Ry smearing contrib. (-TS) = -0.00021083 Ry convergence has been achieved in 10 iterations Writing output data file YxBCx2.save init_run : 2.56s CPU 2.82s WALL ( 1 calls) electrons : 48.92s CPU 53.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.29s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.29s CPU 44.86s WALL ( 10 calls) sum_band : 6.03s CPU 6.16s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.53s CPU 0.55s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 945 calls) cegterg : 40.80s CPU 41.44s WALL ( 450 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.29s WALL ( 450 calls) addusdens : 0.34s CPU 0.35s WALL ( 10 calls) Called by *egterg: h_psi : 23.55s CPU 24.11s WALL ( 1955 calls) s_psi : 1.90s CPU 1.85s WALL ( 1955 calls) g_psi : 0.04s CPU 0.05s WALL ( 1460 calls) cdiaghg : 13.37s CPU 13.32s WALL ( 1910 calls) cegterg:over : 1.40s CPU 1.41s WALL ( 1460 calls) cegterg:upda : 1.00s CPU 1.15s WALL ( 1460 calls) cegterg:last : 0.41s CPU 0.39s WALL ( 450 calls) cdiaghg:chol : 0.79s CPU 0.78s WALL ( 1910 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 1910 calls) cdiaghg:para : 0.90s CPU 0.80s WALL ( 3820 calls) Called by h_psi: h_psi:vloc : 18.88s CPU 19.33s WALL ( 1955 calls) h_psi:vnl : 4.60s CPU 4.71s WALL ( 1955 calls) add_vuspsi : 2.44s CPU 2.30s WALL ( 1955 calls) General routines calbec : 2.86s CPU 3.11s WALL ( 2405 calls) fft : 0.08s CPU 0.10s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 20.49s CPU 20.90s WALL ( 365920 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 8.64s CPU 9.12s WALL ( 366329 calls) PWSCF : 0m54.99s CPU 1m 4.95s WALL This run was terminated on: 16: 7:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=