Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:35:54 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 23 14 4 2505 1218 192 Max 24 15 5 2528 1257 211 Sum 847 517 163 90657 44335 7167 bravais-lattice index = 14 lattice parameter (alat) = 6.1926 a.u. unit-cell volume = 931.3522 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 6.192632 celldm(2)= 1.000000 celldm(3)= 4.528532 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.528532 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.220822 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) N 5.00 14.00670 N( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2642661 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2642661 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2642661 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2642661 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2642661 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2642661 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2642661 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2642661 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2642661 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2642661 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2642661 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2642661 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0736074), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.0736074), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.0736074), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.0736074), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.0736074), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.0736074), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.0736074), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.0736074), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.0736074), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.0736074), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.0736074), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.0736074), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.0736074), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.0736074), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 90657 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 44335 G-vectors FFT dimensions: ( 27, 27, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 354, 62) NL pseudopotentials 0.43 Mb ( 177, 160) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2511) G-vector shells 0.01 Mb ( 1131) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 354, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.30 Mb ( 160, 2, 62) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 51.98547, renormalised to 52.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 35.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -359.80947887 Ry Harris-Foulkes estimate = -361.35132493 Ry estimated scf accuracy < 1.85640206 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 4.9 total cpu time spent up to now is 13.8 secs total energy = -358.28987355 Ry Harris-Foulkes estimate = -363.38082340 Ry estimated scf accuracy < 17.40288542 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 4.7 total cpu time spent up to now is 19.6 secs total energy = -360.95009355 Ry Harris-Foulkes estimate = -361.05093720 Ry estimated scf accuracy < 0.29534370 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 2.6 total cpu time spent up to now is 23.1 secs total energy = -360.99118408 Ry Harris-Foulkes estimate = -360.99538525 Ry estimated scf accuracy < 0.01527464 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 6.2 total cpu time spent up to now is 29.3 secs total energy = -360.99330135 Ry Harris-Foulkes estimate = -360.99609523 Ry estimated scf accuracy < 0.00608295 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 3.4 total cpu time spent up to now is 33.5 secs total energy = -360.99466782 Ry Harris-Foulkes estimate = -360.99504592 Ry estimated scf accuracy < 0.00105160 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.02E-06, avg # of iterations = 6.6 total cpu time spent up to now is 38.5 secs total energy = -360.99482256 Ry Harris-Foulkes estimate = -360.99484048 Ry estimated scf accuracy < 0.00004796 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-08, avg # of iterations = 5.2 total cpu time spent up to now is 43.9 secs total energy = -360.99484498 Ry Harris-Foulkes estimate = -360.99484767 Ry estimated scf accuracy < 0.00000552 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.3 total cpu time spent up to now is 48.4 secs total energy = -360.99484658 Ry Harris-Foulkes estimate = -360.99484661 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 5.2 total cpu time spent up to now is 54.5 secs total energy = -360.99484667 Ry Harris-Foulkes estimate = -360.99484667 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.6 total cpu time spent up to now is 58.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5505 PWs) bands (ev): -4.4540 -4.4540 -4.4410 -4.4410 -3.7762 -3.7762 -3.7760 -3.7760 -3.6901 -3.6901 -3.6855 -3.6855 -2.9686 -2.9686 -2.9685 -2.9685 -2.8615 -2.8615 -2.8588 -2.8588 -2.7685 -2.7685 -2.7683 -2.7683 2.5463 2.5463 2.7418 2.7418 4.6201 4.6201 5.1857 5.1857 6.5054 6.5054 6.5098 6.5098 6.5187 6.5187 6.5233 6.5233 7.7797 7.7797 8.8984 8.8984 10.4022 10.4022 10.9966 10.9966 11.5148 11.5148 11.5352 11.5352 11.5905 11.5905 11.6069 11.6069 12.9954 12.9954 13.0153 13.0155 13.0516 13.0517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0736 ( 5481 PWs) bands (ev): -4.4508 -4.4508 -4.4443 -4.4443 -3.7760 -3.7760 -3.7760 -3.7760 -3.6889 -3.6889 -3.6863 -3.6863 -2.9684 -2.9684 -2.9684 -2.9684 -2.8608 -2.8608 -2.8592 -2.8592 -2.7683 -2.7683 -2.7683 -2.7683 2.5899 2.5899 2.6869 2.6869 4.7525 4.7525 5.0314 5.0314 6.5087 6.5087 6.5132 6.5132 6.5154 6.5154 6.5199 6.5199 8.0297 8.0297 8.5661 8.5661 10.6236 10.6236 10.9000 10.9000 11.5201 11.5201 11.5303 11.5303 11.5948 11.5948 11.6030 11.6030 13.0037 13.0037 13.0293 13.0293 13.0515 13.0523 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 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 5516 PWs) bands (ev): -4.4049 -4.4049 -4.3962 -4.3962 -3.7692 -3.7692 -3.7687 -3.7687 -3.6841 -3.6841 -3.6813 -3.6813 -2.9574 -2.9574 -2.9571 -2.9571 -2.8567 -2.8567 -2.8550 -2.8550 -2.7789 -2.7789 -2.7780 -2.7780 2.7394 2.7394 2.8858 2.8858 4.8302 4.8302 5.3341 5.3341 6.1548 6.1548 6.3607 6.3607 6.5303 6.5303 6.5416 6.5416 8.1887 8.1887 8.8721 8.8721 10.5388 10.5388 10.9789 10.9789 11.0026 11.0026 11.1760 11.1760 11.7501 11.7501 11.7750 11.7750 12.2198 12.2198 12.6455 12.6455 12.8437 12.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.0736 ( 5502 PWs) bands (ev): -4.4027 -4.4027 -4.3984 -4.3984 -3.7691 -3.7691 -3.7688 -3.7688 -3.6834 -3.6834 -3.6818 -3.6818 -2.9573 -2.9573 -2.9572 -2.9572 -2.8562 -2.8562 -2.8552 -2.8552 -2.7786 -2.7786 -2.7781 -2.7781 2.7730 2.7730 2.8459 2.8459 4.9398 4.9398 5.1847 5.1847 6.2319 6.2319 6.3280 6.3280 6.5331 6.5331 6.5388 6.5388 8.3339 8.3339 8.6678 8.6678 10.7049 10.7049 10.9295 10.9295 11.0189 11.0189 11.0890 11.0890 11.7558 11.7558 11.7683 11.7683 12.3254 12.3254 12.5327 12.5327 12.8907 12.8908 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 0.9985 0.9985 0.7934 0.7934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5526 PWs) bands (ev): -4.2870 -4.2870 -4.2851 -4.2851 -3.7587 -3.7587 -3.7580 -3.7580 -3.6740 -3.6740 -3.6703 -3.6703 -2.9335 -2.9335 -2.9333 -2.9333 -2.8425 -2.8425 -2.8400 -2.8400 -2.7931 -2.7931 -2.7920 -2.7920 3.2745 3.2745 3.3677 3.3677 5.2937 5.2937 5.6930 5.6930 5.7153 5.7153 6.0684 6.0684 6.5606 6.5606 6.5692 6.5692 8.5741 8.5741 9.0499 9.0499 10.0254 10.0254 10.1400 10.1400 10.8485 10.8485 11.4374 11.4374 11.5729 11.5729 12.1717 12.1717 12.2770 12.2770 12.4274 12.4274 13.1323 13.1328 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 0.0000 0.0000 k = 0.0000 0.2309 0.0736 ( 5530 PWs) bands (ev): -4.2865 -4.2865 -4.2856 -4.2856 -3.7585 -3.7585 -3.7582 -3.7582 -3.6730 -3.6730 -3.6713 -3.6713 -2.9334 -2.9334 -2.9333 -2.9333 -2.8418 -2.8418 -2.8407 -2.8407 -2.7929 -2.7929 -2.7923 -2.7923 3.2964 3.2964 3.3430 3.3430 5.3623 5.3623 5.5237 5.5237 5.8704 5.8704 6.0081 6.0081 6.5627 6.5627 6.5670 6.5670 8.6875 8.6875 8.9226 8.9226 10.0640 10.0640 10.1189 10.1189 10.9307 10.9307 11.1573 11.1573 11.9152 11.9152 12.1919 12.1919 12.2425 12.2425 12.2889 12.2889 13.0412 13.0412 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 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 5562 PWs) bands (ev): -4.1651 -4.1651 -4.1597 -4.1597 -3.7590 -3.7590 -3.7583 -3.7583 -3.6704 -3.6704 -3.6637 -3.6637 -2.9221 -2.9221 -2.9217 -2.9217 -2.8378 -2.8378 -2.8344 -2.8344 -2.7606 -2.7606 -2.7601 -2.7601 3.9858 3.9858 4.3134 4.3134 5.1791 5.1791 5.8622 5.8622 6.0141 6.0141 6.0532 6.0532 6.5443 6.5443 6.5551 6.5551 8.7253 8.7253 9.3398 9.3398 9.3653 9.3653 9.6041 9.6041 10.4764 10.4764 10.6987 10.6987 12.1162 12.1162 12.4588 12.4588 12.6093 12.6093 12.9009 12.9009 12.9315 12.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.0736 ( 5554 PWs) bands (ev): -4.1638 -4.1638 -4.1611 -4.1611 -3.7588 -3.7588 -3.7584 -3.7584 -3.6687 -3.6687 -3.6652 -3.6652 -2.9220 -2.9220 -2.9218 -2.9218 -2.8369 -2.8369 -2.8352 -2.8352 -2.7605 -2.7605 -2.7602 -2.7602 4.0472 4.0472 4.2030 4.2030 5.3623 5.3623 5.6878 5.6878 6.0372 6.0372 6.0501 6.0501 6.5469 6.5469 6.5523 6.5523 8.8704 8.8704 9.1482 9.1482 9.4727 9.4727 9.5604 9.5604 10.5230 10.5230 10.6326 10.6326 12.2120 12.2120 12.3842 12.3842 12.6674 12.6674 12.8139 12.8139 12.9881 12.9882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5566 PWs) bands (ev): -4.0787 -4.0787 -4.0754 -4.0754 -3.7670 -3.7670 -3.7665 -3.7665 -3.6736 -3.6736 -3.6689 -3.6689 -2.9324 -2.9324 -2.9321 -2.9321 -2.8222 -2.8222 -2.8199 -2.8199 -2.7109 -2.7109 -2.7097 -2.7097 4.6329 4.6329 4.9991 4.9991 5.5985 5.5985 6.1153 6.1153 6.2059 6.2059 6.2600 6.2600 6.4955 6.4955 6.5119 6.5119 8.8429 8.8429 8.8833 8.8833 9.2637 9.2637 9.3752 9.3752 9.5127 9.5127 9.7138 9.7138 12.4590 12.4590 12.8225 12.8225 12.9646 12.9646 13.0960 13.0960 13.2184 13.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0736 ( 5576 PWs) bands (ev): -4.0779 -4.0779 -4.0762 -4.0762 -3.7669 -3.7669 -3.7667 -3.7667 -3.6725 -3.6725 -3.6701 -3.6701 -2.9324 -2.9324 -2.9322 -2.9322 -2.8216 -2.8216 -2.8205 -2.8205 -2.7106 -2.7106 -2.7100 -2.7100 4.6983 4.6983 4.8685 4.8685 5.7678 5.7678 6.0153 6.0153 6.2173 6.2173 6.2396 6.2396 6.4996 6.4996 6.5078 6.5078 8.8492 8.8492 8.8696 8.8696 9.2867 9.2867 9.3433 9.3433 9.5754 9.5754 9.6770 9.6770 12.5285 12.5285 12.7103 12.7103 13.0022 13.0022 13.1187 13.1188 13.1775 13.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5582 PWs) bands (ev): -4.0515 -4.0515 -4.0440 -4.0440 -3.7714 -3.7714 -3.7714 -3.7714 -3.6786 -3.6786 -3.6721 -3.6721 -2.9399 -2.9399 -2.9393 -2.9393 -2.8131 -2.8131 -2.8094 -2.8094 -2.6893 -2.6893 -2.6878 -2.6878 4.8081 4.8081 4.9439 4.9439 6.1245 6.1245 6.2189 6.2189 6.4665 6.4665 6.4883 6.4883 6.8208 6.8208 6.9796 6.9796 7.8194 7.8194 8.2798 8.2798 8.7629 8.7629 8.8843 8.8843 9.7249 9.7249 9.8515 9.8515 12.6573 12.6573 12.8116 12.8116 12.9250 12.9250 13.3223 13.3223 13.3844 13.3844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0736 ( 5558 PWs) bands (ev): -4.0497 -4.0497 -4.0459 -4.0459 -3.7713 -3.7713 -3.7713 -3.7713 -3.6767 -3.6767 -3.6736 -3.6736 -2.9396 -2.9396 -2.9394 -2.9394 -2.8119 -2.8119 -2.8103 -2.8103 -2.6888 -2.6888 -2.6881 -2.6881 4.8401 4.8401 4.9079 4.9079 6.1448 6.1448 6.1913 6.1913 6.4717 6.4717 6.4825 6.4825 6.8645 6.8645 6.9431 6.9431 7.9230 7.9230 8.1481 8.1481 8.8083 8.8083 8.8643 8.8643 9.7567 9.7567 9.8199 9.8199 12.6667 12.6667 12.7169 12.7169 13.1064 13.1064 13.3082 13.3082 13.4157 13.4157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 5531 PWs) bands (ev): -4.3211 -4.3211 -4.3188 -4.3188 -3.7605 -3.7605 -3.7575 -3.7575 -3.6772 -3.6772 -3.6741 -3.6741 -2.9442 -2.9442 -2.9397 -2.9397 -2.8428 -2.8428 -2.8408 -2.8408 -2.7947 -2.7947 -2.7922 -2.7922 3.1204 3.1204 3.1836 3.1836 5.1998 5.1998 5.5915 5.5915 5.7927 5.7927 6.1517 6.1517 6.5171 6.5171 6.5464 6.5464 8.6324 8.6324 8.8920 8.8920 10.3462 10.3462 10.4277 10.4277 10.7046 10.7046 11.2735 11.2735 11.7559 11.7559 11.9901 11.9901 12.0407 12.0407 12.4992 12.4992 12.6798 12.6799 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 0.0000 0.0000 k = 0.1000 0.1732 0.0736 ( 5537 PWs) bands (ev): -4.3205 -4.3205 -4.3193 -4.3193 -3.7605 -3.7605 -3.7575 -3.7575 -3.6772 -3.6772 -3.6742 -3.6742 -2.9442 -2.9442 -2.9398 -2.9398 -2.8428 -2.8428 -2.8409 -2.8409 -2.7946 -2.7946 -2.7925 -2.7925 3.1357 3.1357 3.1672 3.1672 5.2659 5.2659 5.4367 5.4367 5.9388 5.9388 6.0930 6.0930 6.5266 6.5266 6.5409 6.5409 8.6887 8.6887 8.8174 8.8174 10.3608 10.3608 10.3980 10.3980 10.8416 10.8416 11.1114 11.1114 11.7943 11.7944 11.8837 11.8837 12.3090 12.3090 12.5345 12.5345 12.6306 12.6306 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 0.4237 0.4237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 5561 PWs) bands (ev): -4.2043 -4.2043 -4.1993 -4.1993 -3.7524 -3.7524 -3.7472 -3.7472 -3.6733 -3.6733 -3.6667 -3.6667 -2.9337 -2.9337 -2.9262 -2.9262 -2.8274 -2.8274 -2.8232 -2.8232 -2.7899 -2.7899 -2.7876 -2.7876 3.7667 3.7667 3.8899 3.8899 5.4004 5.4004 5.7966 5.7966 5.9107 5.9107 5.9631 5.9631 6.4286 6.4286 6.5408 6.5408 8.8506 8.8506 9.2233 9.2233 9.6854 9.6854 9.8988 9.8988 10.7135 10.7135 11.0641 11.0641 11.3785 11.3785 12.0487 12.0487 12.1429 12.1429 12.9402 12.9402 13.1591 13.1593 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 0.9598 0.9598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.0736 ( 5559 PWs) bands (ev): -4.2032 -4.2032 -4.2004 -4.2004 -3.7524 -3.7524 -3.7471 -3.7471 -3.6727 -3.6727 -3.6673 -3.6673 -2.9337 -2.9337 -2.9262 -2.9262 -2.8272 -2.8272 -2.8235 -2.8235 -2.7899 -2.7899 -2.7876 -2.7876 3.7946 3.7946 3.8559 3.8559 5.4864 5.4864 5.6744 5.6744 5.9388 5.9388 5.9621 5.9621 6.4628 6.4628 6.5175 6.5175 8.9363 8.9363 9.1189 9.1189 9.7456 9.7456 9.8474 9.8474 10.7887 10.7887 10.9595 10.9595 11.4938 11.4938 11.7716 11.7716 12.4772 12.4772 12.8647 12.8647 13.1052 13.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 5574 PWs) bands (ev): -4.1014 -4.1014 -4.0973 -4.0973 -3.7530 -3.7530 -3.7474 -3.7474 -3.6734 -3.6734 -3.6676 -3.6676 -2.9307 -2.9307 -2.9264 -2.9264 -2.8276 -2.8276 -2.8259 -2.8259 -2.7422 -2.7422 -2.7415 -2.7415 4.5132 4.5132 4.9987 4.9987 5.1733 5.1733 5.9046 5.9046 6.1810 6.1810 6.1939 6.1939 6.3558 6.3558 6.5373 6.5373 8.9787 8.9787 9.2298 9.2298 9.5616 9.5616 9.6517 9.6517 9.9462 9.9462 10.2071 10.2071 11.6437 11.6437 12.0399 12.0399 12.7063 12.7063 12.8814 12.8814 13.1481 13.1481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.0736 ( 5575 PWs) bands (ev): -4.1005 -4.1005 -4.0982 -4.0982 -3.7530 -3.7530 -3.7474 -3.7474 -3.6727 -3.6727 -3.6683 -3.6683 -2.9306 -2.9306 -2.9264 -2.9264 -2.8273 -2.8273 -2.8263 -2.8263 -2.7421 -2.7421 -2.7416 -2.7416 4.5811 4.5811 4.7743 4.7743 5.4485 5.4485 5.7603 5.7603 6.1837 6.1837 6.1893 6.1893 6.4134 6.4134 6.4987 6.4987 9.0533 9.0533 9.1800 9.1800 9.5713 9.5713 9.6179 9.6179 10.0059 10.0059 10.1349 10.1349 11.7500 11.7500 11.9691 11.9691 12.6378 12.6378 12.8848 12.8848 13.2204 13.2205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 5565 PWs) bands (ev): -4.0456 -4.0456 -4.0420 -4.0420 -3.7575 -3.7575 -3.7516 -3.7516 -3.6769 -3.6769 -3.6726 -3.6726 -2.9351 -2.9351 -2.9336 -2.9336 -2.8171 -2.8171 -2.8147 -2.8147 -2.7113 -2.7113 -2.7096 -2.7096 4.8978 4.8978 5.0602 5.0602 6.0761 6.0761 6.2004 6.2004 6.2565 6.2565 6.3358 6.3358 6.6188 6.6188 6.8362 6.8362 8.4617 8.4617 8.7180 8.7180 9.0022 9.0022 9.1649 9.1649 9.7500 9.7500 9.8163 9.8163 11.9730 11.9730 12.0947 12.0947 12.8717 12.8717 13.1514 13.1515 13.3075 13.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.0736 ( 5578 PWs) bands (ev): -4.0447 -4.0447 -4.0429 -4.0429 -3.7576 -3.7576 -3.7517 -3.7517 -3.6762 -3.6762 -3.6734 -3.6734 -2.9352 -2.9352 -2.9337 -2.9337 -2.8168 -2.8168 -2.8151 -2.8151 -2.7112 -2.7112 -2.7098 -2.7098 4.9343 4.9343 5.0150 5.0150 6.1080 6.1080 6.1722 6.1722 6.2672 6.2672 6.3157 6.3157 6.6808 6.6808 6.7895 6.7895 8.5098 8.5098 8.6305 8.6305 9.0646 9.0646 9.1389 9.1389 9.7643 9.7643 9.8028 9.8028 12.0024 12.0024 12.0756 12.0756 12.8713 12.8713 13.0054 13.0054 13.5057 13.5058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5581 PWs) bands (ev): -4.1097 -4.1097 -4.1037 -4.1037 -3.7389 -3.7389 -3.7297 -3.7297 -3.6769 -3.6769 -3.6696 -3.6696 -2.9351 -2.9351 -2.9270 -2.9270 -2.8243 -2.8243 -2.8209 -2.8209 -2.7650 -2.7650 -2.7642 -2.7642 4.5651 4.5651 4.6889 4.6889 5.3775 5.3775 5.8527 5.8527 6.0738 6.0738 6.1836 6.1836 6.2193 6.2193 6.5517 6.5517 9.2398 9.2398 9.2661 9.2661 9.5156 9.5156 10.1985 10.1985 10.3101 10.3101 10.7027 10.7027 10.7346 10.7346 11.6625 11.6625 12.3255 12.3255 12.5534 12.5534 13.1182 13.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0736 ( 5590 PWs) bands (ev): -4.1085 -4.1085 -4.1050 -4.1050 -3.7390 -3.7390 -3.7297 -3.7297 -3.6769 -3.6769 -3.6697 -3.6697 -2.9352 -2.9352 -2.9270 -2.9270 -2.8242 -2.8242 -2.8210 -2.8210 -2.7650 -2.7650 -2.7643 -2.7643 4.5909 4.5909 4.6517 4.6517 5.4667 5.4667 5.6748 5.6748 6.1728 6.1728 6.1853 6.1853 6.2928 6.2928 6.4752 6.4752 9.2356 9.2356 9.2511 9.2511 9.6547 9.6547 9.9792 9.9792 10.3259 10.3259 10.5523 10.5523 11.0728 11.0728 11.5367 11.5367 12.3133 12.3133 12.7945 12.7945 12.9583 12.9583 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 0.9265 0.9265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 5592 PWs) bands (ev): -4.0392 -4.0392 -4.0355 -4.0355 -3.7298 -3.7298 -3.7192 -3.7192 -3.6783 -3.6783 -3.6738 -3.6738 -2.9257 -2.9257 -2.9214 -2.9214 -2.8255 -2.8255 -2.8238 -2.8238 -2.7501 -2.7501 -2.7480 -2.7480 5.1364 5.1364 5.3214 5.3214 5.5863 5.5863 6.0138 6.0138 6.2317 6.2317 6.3362 6.3362 6.3686 6.3686 6.8281 6.8281 9.2484 9.2484 9.3227 9.3227 9.3722 9.3722 9.5684 9.5684 10.0522 10.0522 10.2026 10.2026 11.1229 11.1229 11.2520 11.2520 11.9411 11.9411 12.7298 12.7298 13.1321 13.1321 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 0.2410 0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.0736 ( 5586 PWs) bands (ev): -4.0383 -4.0383 -4.0363 -4.0363 -3.7297 -3.7297 -3.7192 -3.7192 -3.6782 -3.6782 -3.6739 -3.6739 -2.9256 -2.9256 -2.9213 -2.9213 -2.8253 -2.8253 -2.8240 -2.8240 -2.7501 -2.7501 -2.7480 -2.7480 5.1712 5.1712 5.2580 5.2580 5.6755 5.6755 5.8565 5.8565 6.3128 6.3128 6.3317 6.3317 6.4857 6.4857 6.7220 6.7220 9.2408 9.2408 9.2728 9.2728 9.4989 9.4989 9.6074 9.6074 9.9757 9.9757 10.0997 10.0997 11.2548 11.2548 11.3106 11.3106 11.9698 11.9698 12.3293 12.3293 13.2864 13.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5583 PWs) bands (ev): -4.0133 -4.0133 -4.0119 -4.0119 -3.7274 -3.7274 -3.7167 -3.7167 -3.6777 -3.6777 -3.6760 -3.6760 -2.9195 -2.9195 -2.9179 -2.9179 -2.8234 -2.8234 -2.8190 -2.8190 -2.7501 -2.7501 -2.7470 -2.7470 5.2126 5.2126 5.2893 5.2893 5.8592 5.8592 5.9930 5.9930 6.3375 6.3375 6.3736 6.3736 7.2039 7.2039 7.3933 7.3933 8.4081 8.4081 8.6746 8.6746 9.4299 9.4299 9.5555 9.5555 9.7203 9.7203 10.1077 10.1077 10.9860 10.9860 11.7445 11.7445 12.2432 12.2432 12.5641 12.5641 12.9686 12.9687 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0736 ( 5563 PWs) bands (ev): -4.0130 -4.0130 -4.0122 -4.0122 -3.7272 -3.7272 -3.7166 -3.7166 -3.6776 -3.6776 -3.6759 -3.6759 -2.9193 -2.9193 -2.9178 -2.9178 -2.8233 -2.8233 -2.8189 -2.8189 -2.7500 -2.7500 -2.7469 -2.7469 5.2309 5.2309 5.2693 5.2693 5.8883 5.8883 5.9542 5.9542 6.3500 6.3500 6.3677 6.3677 7.2524 7.2524 7.3533 7.3533 8.4592 8.4592 8.5915 8.5915 9.4305 9.4305 9.4818 9.4818 9.8826 9.8826 10.0657 10.0657 11.1332 11.1332 11.5045 11.5045 12.2443 12.2443 12.3612 12.3612 13.3561 13.3562 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 0.1295 0.1295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 5567 PWs) bands (ev): -4.0021 -4.0021 -3.9974 -3.9974 -3.7097 -3.7097 -3.6968 -3.6968 -3.6790 -3.6790 -3.6767 -3.6767 -2.8976 -2.8976 -2.8960 -2.8960 -2.8385 -2.8385 -2.8277 -2.8277 -2.7768 -2.7768 -2.7750 -2.7750 5.4501 5.4501 5.4961 5.4961 5.6217 5.6217 5.7554 5.7554 6.4331 6.4331 6.4433 6.4433 7.2247 7.2247 7.5496 7.5496 8.9062 8.9062 9.0964 9.0964 9.5883 9.5883 9.6512 9.6512 9.9479 9.9479 10.0727 10.0727 10.4279 10.4279 11.5626 11.5626 11.6972 11.6972 12.4501 12.4501 12.4719 12.4719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.0736 ( 5572 PWs) bands (ev): -4.0011 -4.0011 -3.9985 -3.9985 -3.7096 -3.7096 -3.6969 -3.6969 -3.6786 -3.6786 -3.6773 -3.6773 -2.8976 -2.8976 -2.8961 -2.8961 -2.8386 -2.8386 -2.8278 -2.8278 -2.7769 -2.7769 -2.7750 -2.7750 5.4610 5.4610 5.4842 5.4842 5.6521 5.6521 5.7185 5.7185 6.4356 6.4356 6.4408 6.4408 7.3052 7.3052 7.4707 7.4707 8.9486 8.9486 9.0571 9.0571 9.5408 9.5408 9.6027 9.6027 9.9554 9.9554 10.0809 10.0809 10.7678 10.7678 11.2940 11.2940 11.6987 11.6987 11.9202 11.9202 13.0704 13.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1073 ev ! total energy = -360.99484667 Ry Harris-Foulkes estimate = -360.99484667 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -87.75488944 Ry hartree contribution = 86.38562356 Ry xc contribution = -130.17759079 Ry ewald contribution = -229.44777313 Ry smearing contrib. (-TS) = -0.00021687 Ry convergence has been achieved in 11 iterations Writing output data file Zr2InN.save init_run : 2.48s CPU 2.60s WALL ( 1 calls) electrons : 53.86s CPU 54.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.04s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 47.58s CPU 48.22s WALL ( 11 calls) sum_band : 5.59s CPU 5.66s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.59s CPU 0.63s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 644 calls) cegterg : 45.89s CPU 46.43s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.76s WALL ( 308 calls) addusdens : 0.42s CPU 0.42s WALL ( 11 calls) Called by *egterg: h_psi : 25.88s CPU 26.24s WALL ( 1671 calls) s_psi : 1.80s CPU 1.91s WALL ( 1671 calls) g_psi : 0.07s CPU 0.08s WALL ( 1335 calls) cdiaghg : 14.16s CPU 14.36s WALL ( 1643 calls) cegterg:over : 2.04s CPU 2.00s WALL ( 1335 calls) cegterg:upda : 1.82s CPU 1.82s WALL ( 1335 calls) cegterg:last : 0.46s CPU 0.48s WALL ( 308 calls) cdiaghg:chol : 0.74s CPU 0.84s WALL ( 1643 calls) cdiaghg:inve : 0.66s CPU 0.57s WALL ( 1643 calls) cdiaghg:para : 0.96s CPU 0.96s WALL ( 3286 calls) Called by h_psi: h_psi:vloc : 21.83s CPU 22.10s WALL ( 1671 calls) h_psi:vnl : 3.96s CPU 4.04s WALL ( 1671 calls) add_vuspsi : 2.06s CPU 1.99s WALL ( 1671 calls) General routines calbec : 2.48s CPU 2.64s WALL ( 1979 calls) fft : 0.12s CPU 0.12s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 23.44s CPU 23.90s WALL ( 280544 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 8.35s CPU 8.49s WALL ( 280992 calls) PWSCF : 0m59.36s CPU 1m 1.33s WALL This run was terminated on: 19:36:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=