Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:44 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 38 19 5 4656 1673 259 Max 39 20 6 4687 1694 276 Sum 1393 703 211 168193 60591 9627 bravais-lattice index = 14 lattice parameter (alat) = 7.1073 a.u. unit-cell volume = 1235.2149 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 7.107259 celldm(2)= 1.000000 celldm(3)= 3.972880 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 3.972880 ) 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 0.251707 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -1.9864398 ) 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 ) ( 1.9864398 ) 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 ) ( -1.9864398 ) 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 ) ( -1.9864398 ) 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 ) ( 1.9864398 ) 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 ) ( 1.9864398 ) 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 ) ( 1.9864398 ) 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 ) ( -1.9864398 ) 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 ) ( 1.9864398 ) 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 ) ( 1.9864398 ) 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 ) ( -1.9864398 ) 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 ) ( -1.9864398 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0839022), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0839022), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0839022), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0839022), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0839022), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0839022), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0839022), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0839022), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0839022), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0839022), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0839022), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0839022), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 168193 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 60591 G-vectors FFT dimensions: ( 36, 36, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 442, 86) NL pseudopotentials 0.92 Mb ( 221, 272) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.04 Mb ( 4658) G-vector shells 0.02 Mb ( 2288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 442, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 1.48 Mb ( 12150, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.99078, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 2.9 total cpu time spent up to now is 22.4 secs total energy = -512.91584787 Ry Harris-Foulkes estimate = -513.47624145 Ry estimated scf accuracy < 0.73477826 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.8 total cpu time spent up to now is 32.6 secs total energy = -512.91494405 Ry Harris-Foulkes estimate = -513.52526336 Ry estimated scf accuracy < 1.33039534 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.9 total cpu time spent up to now is 41.9 secs total energy = -513.22706847 Ry Harris-Foulkes estimate = -513.29535773 Ry estimated scf accuracy < 0.22194907 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 3.7 total cpu time spent up to now is 49.1 secs total energy = -513.24517471 Ry Harris-Foulkes estimate = -513.25422384 Ry estimated scf accuracy < 0.01934346 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 6.8 total cpu time spent up to now is 61.2 secs total energy = -513.25361809 Ry Harris-Foulkes estimate = -513.25858430 Ry estimated scf accuracy < 0.01590902 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 3.0 total cpu time spent up to now is 68.0 secs total energy = -513.25467339 Ry Harris-Foulkes estimate = -513.25509700 Ry estimated scf accuracy < 0.00133000 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 7.6 total cpu time spent up to now is 80.8 secs total energy = -513.25550523 Ry Harris-Foulkes estimate = -513.25561180 Ry estimated scf accuracy < 0.00036035 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-07, avg # of iterations = 1.2 total cpu time spent up to now is 86.8 secs total energy = -513.25548153 Ry Harris-Foulkes estimate = -513.25552345 Ry estimated scf accuracy < 0.00009657 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 4.9 total cpu time spent up to now is 95.8 secs total energy = -513.25553451 Ry Harris-Foulkes estimate = -513.25554820 Ry estimated scf accuracy < 0.00005605 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 101.8 secs total energy = -513.25553235 Ry Harris-Foulkes estimate = -513.25553634 Ry estimated scf accuracy < 0.00002133 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 4.1 total cpu time spent up to now is 109.2 secs total energy = -513.25553516 Ry Harris-Foulkes estimate = -513.25553576 Ry estimated scf accuracy < 0.00000169 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 5.2 total cpu time spent up to now is 118.6 secs total energy = -513.25553616 Ry Harris-Foulkes estimate = -513.25553621 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.9 total cpu time spent up to now is 125.3 secs total energy = -513.25553615 Ry Harris-Foulkes estimate = -513.25553618 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-11, avg # of iterations = 5.0 total cpu time spent up to now is 135.8 secs total energy = -513.25553618 Ry Harris-Foulkes estimate = -513.25553621 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-11, avg # of iterations = 1.3 total cpu time spent up to now is 141.8 secs total energy = -513.25553617 Ry Harris-Foulkes estimate = -513.25553618 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-11, avg # of iterations = 4.2 total cpu time spent up to now is 149.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7481 PWs) bands (ev): -41.4173 -41.4173 -41.4173 -41.4173 -20.3466 -20.3466 -20.3466 -20.3466 -19.8562 -19.8562 -19.8561 -19.8561 -19.8135 -19.8135 -19.8134 -19.8134 -4.8122 -4.8122 -4.6712 -4.6712 -4.1085 -4.1085 -4.1082 -4.1082 -4.0967 -4.0967 -3.9916 -3.9916 -3.9098 -3.9098 -3.7904 -3.7904 -1.9886 -1.9886 -1.9884 -1.9884 -1.8704 -1.8704 -1.8702 -1.8702 -1.7934 -1.7934 -1.7931 -1.7931 1.0573 1.0573 1.6385 1.6385 3.8736 3.8736 5.7387 5.7387 5.7464 5.7464 5.7754 5.7754 5.7916 5.7916 5.8742 5.8742 6.0706 6.0706 7.4165 7.4165 7.4512 7.4512 7.4824 7.4824 7.5239 7.5239 8.3570 8.3570 10.0244 10.0244 10.0286 10.0286 10.0357 10.0357 10.0367 10.0367 10.5061 10.5061 10.5443 10.5443 11.3678 11.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0839 ( 7492 PWs) bands (ev): -41.4173 -41.4173 -41.4173 -41.4173 -20.3466 -20.3466 -20.3466 -20.3466 -19.8562 -19.8562 -19.8562 -19.8562 -19.8135 -19.8135 -19.8134 -19.8134 -4.7830 -4.7830 -4.7140 -4.7140 -4.1084 -4.1084 -4.1083 -4.1083 -4.0524 -4.0524 -4.0033 -4.0033 -3.8911 -3.8911 -3.8295 -3.8295 -1.9886 -1.9886 -1.9884 -1.9884 -1.8704 -1.8704 -1.8703 -1.8703 -1.7933 -1.7933 -1.7932 -1.7932 1.1784 1.1784 1.4619 1.4619 4.2134 4.2134 4.9950 4.9950 5.7422 5.7422 5.7494 5.7494 5.7794 5.7794 5.7875 5.7875 6.9906 6.9906 7.4306 7.4306 7.4381 7.4381 7.4927 7.4927 7.5135 7.5135 7.9203 7.9203 10.0276 10.0276 10.0307 10.0307 10.0331 10.0331 10.0348 10.0348 10.5373 10.5373 10.5471 10.5471 11.6489 11.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283-0.0000 ( 7528 PWs) bands (ev): -41.4164 -41.4164 -41.4164 -41.4164 -20.3499 -20.3499 -20.3498 -20.3498 -19.8577 -19.8577 -19.8576 -19.8576 -19.8205 -19.8205 -19.8205 -19.8205 -4.7148 -4.7148 -4.5911 -4.5911 -4.1257 -4.1257 -4.0988 -4.0988 -4.0592 -4.0592 -4.0150 -4.0150 -3.8799 -3.8799 -3.7397 -3.7397 -1.9780 -1.9780 -1.9771 -1.9771 -1.8570 -1.8570 -1.8549 -1.8549 -1.7983 -1.7983 -1.7932 -1.7932 1.2082 1.2082 1.6942 1.6942 4.0259 4.0259 5.2053 5.2053 5.6669 5.6669 5.7443 5.7443 5.7818 5.7818 5.8053 5.8053 6.6032 6.6032 6.8336 6.8336 7.0834 7.0834 7.2382 7.2382 7.2972 7.2972 8.1310 8.1310 10.0294 10.0294 10.0317 10.0317 10.2530 10.2530 10.2530 10.2530 10.5697 10.5697 10.7477 10.7477 11.2566 11.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1283 0.0839 ( 7565 PWs) bands (ev): -41.4164 -41.4164 -41.4164 -41.4164 -20.3499 -20.3499 -20.3499 -20.3499 -19.8577 -19.8577 -19.8577 -19.8577 -19.8206 -19.8206 -19.8206 -19.8206 -4.6887 -4.6887 -4.6280 -4.6280 -4.1163 -4.1163 -4.1048 -4.1048 -4.0415 -4.0415 -4.0211 -4.0211 -3.8480 -3.8480 -3.7767 -3.7767 -1.9778 -1.9778 -1.9773 -1.9773 -1.8566 -1.8566 -1.8555 -1.8555 -1.7972 -1.7972 -1.7947 -1.7947 1.3129 1.3129 1.5519 1.5519 4.2878 4.2878 4.8477 4.8477 5.6936 5.6936 5.7284 5.7284 5.7863 5.7863 5.7996 5.7996 6.6958 6.6958 6.7926 6.7926 7.2426 7.2426 7.2803 7.2803 7.3847 7.3847 7.8939 7.8939 10.0295 10.0295 10.0306 10.0306 10.2530 10.2530 10.2530 10.2530 10.6127 10.6127 10.7023 10.7023 11.3011 11.3011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566-0.0000 ( 7572 PWs) bands (ev): -41.4143 -41.4143 -41.4143 -41.4143 -20.3586 -20.3586 -20.3586 -20.3586 -19.8642 -19.8642 -19.8641 -19.8641 -19.8349 -19.8349 -19.8349 -19.8349 -4.4632 -4.4632 -4.3974 -4.3974 -4.1405 -4.1405 -4.0792 -4.0792 -4.0407 -4.0407 -3.9746 -3.9746 -3.7970 -3.7970 -3.6363 -3.6363 -1.9593 -1.9593 -1.9558 -1.9558 -1.8195 -1.8195 -1.8164 -1.8164 -1.8036 -1.8036 -1.7860 -1.7860 1.6486 1.6486 1.8826 1.8826 4.4166 4.4166 4.6745 4.6745 5.0791 5.0791 5.5748 5.5748 5.6634 5.6634 5.8138 5.8138 5.8677 5.8677 6.7515 6.7515 6.8057 6.8057 6.9193 6.9193 6.9402 6.9402 7.4908 7.4908 9.8395 9.8395 9.8901 9.8901 10.6004 10.6004 10.6478 10.6478 10.7038 10.7038 10.7662 10.7662 10.9977 10.9977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2566 0.0839 ( 7575 PWs) bands (ev): -41.4143 -41.4143 -41.4143 -41.4143 -20.3586 -20.3586 -20.3586 -20.3586 -19.8642 -19.8642 -19.8641 -19.8641 -19.8349 -19.8349 -19.8349 -19.8349 -4.4483 -4.4483 -4.4157 -4.4157 -4.1233 -4.1233 -4.0924 -4.0924 -4.0320 -4.0320 -4.0037 -4.0037 -3.7451 -3.7451 -3.6685 -3.6685 -1.9584 -1.9584 -1.9567 -1.9567 -1.8183 -1.8183 -1.8169 -1.8169 -1.7998 -1.7998 -1.7909 -1.7909 1.7043 1.7043 1.8211 1.8211 4.4650 4.4650 4.5852 4.5852 5.2003 5.2003 5.4108 5.4108 5.8235 5.8235 5.8523 5.8523 5.9135 5.9135 6.3479 6.3479 6.8400 6.8400 6.8945 6.8945 7.2350 7.2350 7.4402 7.4402 9.8542 9.8542 9.8799 9.8799 10.6037 10.6037 10.6388 10.6388 10.6713 10.6713 10.7133 10.7133 11.2057 11.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 7626 PWs) bands (ev): -41.4119 -41.4119 -41.4119 -41.4119 -20.3695 -20.3695 -20.3695 -20.3695 -19.8782 -19.8782 -19.8781 -19.8781 -19.8434 -19.8434 -19.8433 -19.8433 -4.2701 -4.2701 -4.1919 -4.1919 -4.1294 -4.1294 -4.0750 -4.0750 -3.9869 -3.9869 -3.7991 -3.7991 -3.6959 -3.6959 -3.5337 -3.5337 -1.9498 -1.9498 -1.9448 -1.9448 -1.7921 -1.7921 -1.7800 -1.7800 -1.7752 -1.7752 -1.7626 -1.7626 2.2000 2.2000 2.3085 2.3085 4.1243 4.1243 4.3329 4.3329 4.7168 4.7168 5.1560 5.1560 5.3908 5.3908 5.8236 5.8236 5.9205 5.9205 6.2448 6.2448 6.4625 6.4625 6.6132 6.6132 6.6684 6.6684 7.0913 7.0913 9.5976 9.5976 9.6854 9.6854 9.7979 9.7979 10.4951 10.4951 10.8598 10.8598 10.9135 10.9135 11.0349 11.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.0839 ( 7600 PWs) bands (ev): -41.4119 -41.4119 -41.4119 -41.4119 -20.3695 -20.3695 -20.3695 -20.3695 -19.8781 -19.8781 -19.8781 -19.8781 -19.8434 -19.8434 -19.8433 -19.8433 -4.2575 -4.2575 -4.2230 -4.2230 -4.1042 -4.1042 -4.0823 -4.0823 -3.9537 -3.9537 -3.8700 -3.8700 -3.6307 -3.6307 -3.5602 -3.5602 -1.9486 -1.9486 -1.9461 -1.9461 -1.7880 -1.7880 -1.7821 -1.7821 -1.7729 -1.7729 -1.7667 -1.7667 2.2247 2.2247 2.2787 2.2787 4.2301 4.2301 4.3449 4.3449 4.6775 4.6775 4.8056 4.8056 5.7970 5.7970 5.8491 5.8491 5.8926 5.8926 6.1757 6.1757 6.5037 6.5037 6.5774 6.5774 6.7133 6.7133 6.9505 6.9505 9.6283 9.6283 9.6721 9.6721 9.9611 9.9611 10.3053 10.3053 10.8738 10.8738 10.9022 10.9022 11.0863 11.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132-0.0000 ( 7606 PWs) bands (ev): -41.4103 -41.4103 -41.4103 -41.4103 -20.3771 -20.3771 -20.3771 -20.3771 -19.8897 -19.8897 -19.8897 -19.8897 -19.8457 -19.8457 -19.8456 -19.8456 -4.2125 -4.2125 -4.1814 -4.1814 -4.0913 -4.0913 -4.0785 -4.0785 -3.7916 -3.7916 -3.6793 -3.6793 -3.5733 -3.5733 -3.4771 -3.4771 -1.9463 -1.9463 -1.9438 -1.9438 -1.7707 -1.7707 -1.7641 -1.7641 -1.7474 -1.7474 -1.7406 -1.7406 2.4831 2.4831 2.8355 2.8355 3.6513 3.6513 4.2500 4.2500 4.5400 4.5400 4.9560 4.9560 5.5234 5.5234 5.6871 5.6871 5.8053 5.8053 5.9303 5.9303 6.1600 6.1600 6.3123 6.3123 6.4735 6.4735 7.0188 7.0188 9.1936 9.1936 9.3863 9.3863 9.4927 9.4927 9.7463 9.7463 10.9854 10.9854 11.0248 11.0248 11.1441 11.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5132 0.0839 ( 7611 PWs) bands (ev): -41.4103 -41.4103 -41.4103 -41.4103 -20.3771 -20.3771 -20.3771 -20.3771 -19.8897 -19.8897 -19.8897 -19.8897 -19.8457 -19.8457 -19.8456 -19.8456 -4.2057 -4.2057 -4.1903 -4.1903 -4.0874 -4.0874 -4.0812 -4.0812 -3.7701 -3.7701 -3.7181 -3.7181 -3.5382 -3.5382 -3.4942 -3.4942 -1.9457 -1.9457 -1.9445 -1.9445 -1.7691 -1.7691 -1.7659 -1.7659 -1.7456 -1.7456 -1.7422 -1.7422 2.5469 2.5469 2.7124 2.7124 3.8519 3.8519 4.1665 4.1665 4.5308 4.5308 4.7863 4.7863 5.5213 5.5213 5.7576 5.7576 5.8331 5.8331 5.8900 5.8900 6.3275 6.3275 6.4044 6.4044 6.4458 6.4458 6.8364 6.8364 9.2302 9.2302 9.3350 9.3350 9.5646 9.5646 9.6832 9.6832 10.9966 10.9966 11.0162 11.0162 11.1557 11.1558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925-0.0000 ( 7542 PWs) bands (ev): -41.4150 -41.4150 -41.4150 -41.4150 -20.3558 -20.3558 -20.3558 -20.3558 -19.8613 -19.8613 -19.8613 -19.8613 -19.8316 -19.8316 -19.8315 -19.8315 -4.5387 -4.5387 -4.4545 -4.4545 -4.1345 -4.1345 -4.0878 -4.0878 -4.0333 -4.0333 -4.0053 -4.0053 -3.8233 -3.8233 -3.6660 -3.6660 -1.9624 -1.9624 -1.9592 -1.9592 -1.8358 -1.8358 -1.8319 -1.8319 -1.8018 -1.8018 -1.7857 -1.7857 1.5050 1.5050 1.8174 1.8174 4.3091 4.3091 4.8024 4.8024 5.3000 5.3000 5.6369 5.6369 5.7594 5.7594 5.8161 5.8161 6.0847 6.0847 6.7843 6.7843 6.8635 6.8635 6.9000 6.9000 6.9497 6.9497 7.6847 7.6847 10.1774 10.1774 10.2191 10.2191 10.2276 10.2276 10.2850 10.2850 10.7337 10.7337 10.8808 10.8808 11.0695 11.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.1925 0.0839 ( 7566 PWs) bands (ev): -41.4150 -41.4150 -41.4150 -41.4150 -20.3559 -20.3559 -20.3558 -20.3558 -19.8614 -19.8614 -19.8613 -19.8613 -19.8316 -19.8316 -19.8316 -19.8316 -4.5203 -4.5203 -4.4778 -4.4778 -4.1227 -4.1227 -4.0984 -4.0984 -4.0367 -4.0367 -4.0105 -4.0105 -3.7804 -3.7804 -3.6971 -3.6971 -1.9619 -1.9619 -1.9598 -1.9598 -1.8357 -1.8357 -1.8321 -1.8321 -1.7989 -1.7989 -1.7891 -1.7891 1.5769 1.5769 1.7323 1.7323 4.4236 4.4236 4.6596 4.6596 5.4133 5.4133 5.5714 5.5714 5.7985 5.7985 5.8286 5.8286 6.1372 6.1372 6.4204 6.4204 6.8286 6.8286 6.8923 6.8923 7.3384 7.3384 7.6080 7.6080 10.1878 10.1878 10.2154 10.2154 10.2317 10.2317 10.2628 10.2628 10.7464 10.7464 10.8185 10.8185 11.1253 11.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208-0.0000 ( 7604 PWs) bands (ev): -41.4127 -41.4127 -41.4127 -41.4127 -20.3656 -20.3656 -20.3656 -20.3656 -19.8710 -19.8710 -19.8710 -19.8710 -19.8436 -19.8436 -19.8436 -19.8436 -4.3131 -4.3131 -4.2464 -4.2464 -4.1402 -4.1402 -4.0841 -4.0841 -4.0064 -4.0064 -3.8776 -3.8776 -3.7320 -3.7320 -3.5672 -3.5672 -1.9441 -1.9441 -1.9388 -1.9388 -1.8254 -1.8254 -1.8081 -1.8081 -1.7773 -1.7773 -1.7588 -1.7588 2.0519 2.0519 2.0976 2.0976 4.4152 4.4152 4.6219 4.6219 4.7440 4.7440 5.1183 5.1183 5.5567 5.5567 5.7709 5.7709 5.8442 5.8442 6.2783 6.2783 6.4973 6.4973 6.6691 6.6691 6.8844 6.8844 7.0436 7.0436 9.9367 9.9367 10.0305 10.0305 10.3313 10.3313 10.4652 10.4652 10.6094 10.6094 10.8287 10.8287 11.1002 11.1002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.3208 0.0839 ( 7599 PWs) bands (ev): -41.4127 -41.4127 -41.4127 -41.4127 -20.3656 -20.3656 -20.3656 -20.3656 -19.8710 -19.8710 -19.8710 -19.8710 -19.8436 -19.8436 -19.8436 -19.8436 -4.3078 -4.3078 -4.2601 -4.2601 -4.1201 -4.1201 -4.0909 -4.0909 -3.9873 -3.9873 -3.9278 -3.9278 -3.6860 -3.6860 -3.5870 -3.5870 -1.9429 -1.9429 -1.9401 -1.9401 -1.8251 -1.8251 -1.8080 -1.8080 -1.7736 -1.7736 -1.7630 -1.7630 2.0638 2.0638 2.0868 2.0868 4.4713 4.4713 4.6081 4.6081 4.7420 4.7420 4.9263 4.9263 5.7185 5.7185 5.8026 5.8026 5.9582 5.9582 6.3267 6.3267 6.4175 6.4175 6.4655 6.4655 6.9517 6.9517 7.0402 7.0402 9.9671 9.9671 10.0193 10.0193 10.3238 10.3238 10.4520 10.4520 10.6449 10.6449 10.7831 10.7831 11.1066 11.1066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491-0.0000 ( 7608 PWs) bands (ev): -41.4107 -41.4107 -41.4107 -41.4107 -20.3748 -20.3748 -20.3748 -20.3748 -19.8839 -19.8839 -19.8839 -19.8839 -19.8488 -19.8488 -19.8488 -19.8488 -4.2269 -4.2269 -4.1670 -4.1670 -4.1206 -4.1206 -4.0519 -4.0519 -3.8494 -3.8494 -3.6930 -3.6930 -3.6391 -3.6391 -3.4836 -3.4836 -1.9392 -1.9392 -1.9262 -1.9262 -1.8083 -1.8083 -1.7797 -1.7797 -1.7498 -1.7498 -1.7385 -1.7385 2.4565 2.4565 2.6724 2.6724 3.9541 3.9541 4.2361 4.2361 4.5533 4.5533 5.1645 5.1645 5.4692 5.4692 5.7381 5.7381 5.7863 5.7863 5.9042 5.9042 6.0826 6.0826 6.2119 6.2119 6.4862 6.4862 6.9085 6.9085 9.4301 9.4301 9.7151 9.7151 9.8153 9.8153 10.0201 10.0201 10.8008 10.8008 10.9715 10.9715 11.0811 11.0811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.4491 0.0839 ( 7611 PWs) bands (ev): -41.4107 -41.4107 -41.4107 -41.4107 -20.3748 -20.3748 -20.3748 -20.3748 -19.8839 -19.8839 -19.8839 -19.8839 -19.8488 -19.8488 -19.8488 -19.8488 -4.2232 -4.2232 -4.1750 -4.1750 -4.1172 -4.1172 -4.0523 -4.0523 -3.8287 -3.8287 -3.7433 -3.7433 -3.5991 -3.5991 -3.4926 -3.4926 -1.9390 -1.9390 -1.9265 -1.9265 -1.8080 -1.8080 -1.7798 -1.7798 -1.7470 -1.7470 -1.7414 -1.7414 2.5015 2.5015 2.6076 2.6076 4.0612 4.0612 4.2111 4.2111 4.5963 4.5963 4.8838 4.8838 5.5452 5.5452 5.6663 5.6663 5.9331 5.9331 5.9887 5.9887 6.1109 6.1109 6.2169 6.2169 6.5110 6.5110 6.7799 6.7799 9.5000 9.5000 9.6735 9.6735 9.8342 9.8342 9.9674 9.9674 10.8514 10.8514 10.9375 10.9375 11.0857 11.0857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.5774-0.0000 ( 7602 PWs) bands (ev): -41.4099 -41.4099 -41.4099 -41.4099 -20.3786 -20.3786 -20.3786 -20.3786 -19.8896 -19.8896 -19.8896 -19.8896 -19.8501 -19.8501 -19.8500 -19.8500 -4.2081 -4.2081 -4.1658 -4.1658 -4.1188 -4.1188 -4.0418 -4.0418 -3.7346 -3.7346 -3.6431 -3.6431 -3.5611 -3.5611 -3.4503 -3.4503 -1.9409 -1.9409 -1.9214 -1.9214 -1.7956 -1.7956 -1.7583 -1.7583 -1.7449 -1.7449 -1.7358 -1.7358 2.6048 2.6048 2.9572 2.9572 3.6959 3.6959 4.4411 4.4411 4.5280 4.5280 4.8407 4.8407 5.3026 5.3026 5.6999 5.6999 5.8068 5.8068 5.8132 5.8132 6.0428 6.0428 6.1052 6.1052 6.1790 6.1790 6.8827 6.8827 9.1336 9.1336 9.3935 9.3935 9.7107 9.7107 9.8768 9.8768 10.9916 10.9916 11.0795 11.0795 11.0863 11.0863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1111 0.5774 0.0839 ( 7608 PWs) bands (ev): -41.4099 -41.4099 -41.4099 -41.4099 -20.3786 -20.3786 -20.3786 -20.3786 -19.8896 -19.8896 -19.8896 -19.8896 -19.8501 -19.8501 -19.8500 -19.8500 -4.2071 -4.2071 -4.1675 -4.1675 -4.1183 -4.1183 -4.0419 -4.0419 -3.7295 -3.7295 -3.6544 -3.6544 -3.5522 -3.5522 -3.4528 -3.4528 -1.9409 -1.9409 -1.9214 -1.9214 -1.7956 -1.7956 -1.7587 -1.7587 -1.7443 -1.7443 -1.7361 -1.7361 2.6679 2.6679 2.8326 2.8326 3.9012 3.9012 4.2720 4.2720 4.5445 4.5445 4.7509 4.7509 5.4563 5.4563 5.6654 5.6654 5.7996 5.7996 5.8438 5.8438 5.8931 5.8931 6.0509 6.0509 6.4461 6.4461 6.7730 6.7730 9.1701 9.1701 9.3554 9.3554 9.7445 9.7445 9.8359 9.8359 11.0123 11.0123 11.0528 11.0528 11.0958 11.0958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3849-0.0000 ( 7618 PWs) bands (ev): -41.4108 -41.4108 -41.4108 -41.4108 -20.3737 -20.3737 -20.3737 -20.3737 -19.8789 -19.8789 -19.8788 -19.8788 -19.8531 -19.8531 -19.8531 -19.8531 -4.2333 -4.2333 -4.1550 -4.1550 -4.1310 -4.1310 -4.0474 -4.0474 -3.8571 -3.8571 -3.7212 -3.7212 -3.6571 -3.6571 -3.4882 -3.4882 -1.9206 -1.9206 -1.9085 -1.9085 -1.8429 -1.8429 -1.8021 -1.8021 -1.7489 -1.7489 -1.7341 -1.7341 2.4573 2.4573 2.5963 2.5963 4.3257 4.3257 4.3677 4.3677 4.4255 4.4255 5.2752 5.2752 5.3754 5.3754 5.5674 5.5674 5.6239 5.6239 5.8081 5.8081 6.0469 6.0469 6.2944 6.2944 6.6358 6.6358 6.6722 6.6722 9.7402 9.7402 9.9557 9.9557 10.2033 10.2033 10.2783 10.2783 10.4414 10.4414 10.7511 10.7511 10.8710 10.8710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.3849 0.0839 ( 7616 PWs) bands (ev): -41.4108 -41.4108 -41.4108 -41.4108 -20.3737 -20.3737 -20.3737 -20.3737 -19.8788 -19.8788 -19.8788 -19.8788 -19.8531 -19.8531 -19.8531 -19.8531 -4.2317 -4.2317 -4.1607 -4.1607 -4.1280 -4.1280 -4.0473 -4.0473 -3.8421 -3.8421 -3.7543 -3.7543 -3.6350 -3.6350 -3.4911 -3.4911 -1.9201 -1.9201 -1.9092 -1.9092 -1.8429 -1.8429 -1.8018 -1.8018 -1.7457 -1.7457 -1.7374 -1.7374 2.4882 2.4882 2.5574 2.5574 4.3123 4.3123 4.3809 4.3809 4.5763 4.5763 4.9897 4.9897 5.3250 5.3250 5.4339 5.4339 5.8071 5.8071 5.9790 5.9790 6.1548 6.1548 6.3803 6.3803 6.5126 6.5126 6.5706 6.5706 9.7157 9.7157 9.9584 9.9584 10.1864 10.1864 10.2455 10.2455 10.5235 10.5235 10.6680 10.6680 11.0378 11.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.5132-0.0000 ( 7618 PWs) bands (ev): -41.4096 -41.4096 -41.4096 -41.4096 -20.3789 -20.3789 -20.3789 -20.3789 -19.8845 -19.8845 -19.8845 -19.8845 -19.8587 -19.8587 -19.8587 -19.8587 -4.2073 -4.2073 -4.1427 -4.1427 -4.1365 -4.1365 -4.0142 -4.0142 -3.7042 -3.7042 -3.6017 -3.6017 -3.5899 -3.5899 -3.4257 -3.4257 -1.9127 -1.9127 -1.8822 -1.8822 -1.8403 -1.8403 -1.7858 -1.7858 -1.7412 -1.7412 -1.7337 -1.7337 2.8054 2.8054 2.9738 2.9738 4.0735 4.0735 4.4445 4.4445 4.5343 4.5343 4.7699 4.7699 5.2344 5.2344 5.2769 5.2769 5.6304 5.6304 5.7731 5.7731 5.9061 5.9061 5.9799 5.9799 6.2496 6.2496 6.5368 6.5368 9.2544 9.2544 9.6750 9.6750 10.0509 10.0509 10.1807 10.1807 10.7532 10.7532 10.8674 10.8674 10.9281 10.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2222 0.5132 0.0839 ( 7615 PWs) bands (ev): -41.4096 -41.4096 -41.4096 -41.4096 -20.3789 -20.3789 -20.3789 -20.3789 -19.8845 -19.8845 -19.8845 -19.8845 -19.8587 -19.8587 -19.8587 -19.8587 -4.2072 -4.2072 -4.1430 -4.1430 -4.1363 -4.1363 -4.0142 -4.0142 -3.7036 -3.7036 -3.6007 -3.6007 -3.5918 -3.5918 -3.4254 -3.4254 -1.9126 -1.9126 -1.8823 -1.8823 -1.8403 -1.8403 -1.7858 -1.7858 -1.7400 -1.7400 -1.7348 -1.7348 2.8427 2.8427 2.9267 2.9267 4.1270 4.1270 4.2782 4.2782 4.7145 4.7145 4.7906 4.7906 5.1483 5.1483 5.3776 5.3776 5.5605 5.5605 5.7183 5.7183 5.7987 5.7987 6.0037 6.0037 6.3632 6.3632 6.5460 6.5460 9.2671 9.2671 9.6658 9.6658 10.0574 10.0574 10.1423 10.1423 10.7676 10.7676 10.8094 10.8094 10.9985 10.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 7554 PWs) bands (ev): -41.4092 -41.4092 -41.4092 -41.4092 -20.3803 -20.3803 -20.3803 -20.3803 -19.8827 -19.8827 -19.8826 -19.8826 -19.8648 -19.8648 -19.8648 -19.8648 -4.2013 -4.2013 -4.1429 -4.1429 -4.1318 -4.1318 -3.9987 -3.9987 -3.6559 -3.6559 -3.5930 -3.5930 -3.5333 -3.5333 -3.3997 -3.3997 -1.8772 -1.8772 -1.8758 -1.8758 -1.8452 -1.8452 -1.8033 -1.8033 -1.7419 -1.7419 -1.7354 -1.7354 3.0580 3.0580 3.0673 3.0673 4.3494 4.3494 4.4037 4.4037 4.4356 4.4356 4.6734 4.6734 5.0085 5.0085 5.0864 5.0864 5.3188 5.3188 5.8455 5.8455 6.0080 6.0080 6.0322 6.0322 6.1589 6.1589 6.1985 6.1985 9.0820 9.0820 9.9845 9.9845 10.0466 10.0466 10.3992 10.3992 10.5010 10.5010 10.7143 10.7143 10.8555 10.8555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.0839 ( 7596 PWs) bands (ev): -41.4092 -41.4092 -41.4092 -41.4092 -20.3804 -20.3804 -20.3804 -20.3804 -19.8827 -19.8827 -19.8827 -19.8827 -19.8648 -19.8648 -19.8648 -19.8648 -4.2014 -4.2014 -4.1429 -4.1429 -4.1319 -4.1319 -3.9988 -3.9988 -3.6559 -3.6559 -3.5931 -3.5931 -3.5333 -3.5333 -3.3998 -3.3998 -1.8772 -1.8772 -1.8758 -1.8758 -1.8453 -1.8453 -1.8035 -1.8035 -1.7419 -1.7419 -1.7355 -1.7355 3.0603 3.0603 3.0696 3.0696 4.3518 4.3518 4.3662 4.3662 4.4273 4.4273 4.5660 4.5660 5.1902 5.1902 5.2708 5.2708 5.4750 5.4750 5.6808 5.6808 5.7076 5.7076 5.7331 5.7331 6.3593 6.3593 6.3864 6.3864 9.1510 9.1510 9.8543 9.8543 10.0338 10.0338 10.4704 10.4704 10.5010 10.5010 10.6897 10.6897 10.9141 10.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 8.7711 ev ! total energy = -513.25553617 Ry Harris-Foulkes estimate = -513.25553618 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -132.66100924 Ry hartree contribution = 102.75325515 Ry xc contribution = -119.88054501 Ry ewald contribution = -363.46723707 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file ScTlS2.save init_run : 3.34s CPU 3.54s WALL ( 1 calls) electrons : 135.08s CPU 143.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.33s CPU 2.36s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 112.91s CPU 114.97s WALL ( 17 calls) sum_band : 18.75s CPU 20.58s WALL ( 17 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.13s CPU 0.13s WALL ( 17 calls) newd : 3.24s CPU 5.34s WALL ( 17 calls) mix_rho : 0.11s CPU 0.11s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.46s WALL ( 840 calls) cegterg : 105.56s CPU 107.36s WALL ( 408 calls) Called by sum_band: sum_band:bec : 3.78s CPU 3.76s WALL ( 408 calls) addusdens : 2.44s CPU 4.12s WALL ( 17 calls) Called by *egterg: h_psi : 60.70s CPU 61.44s WALL ( 2057 calls) s_psi : 8.72s CPU 8.68s WALL ( 2057 calls) g_psi : 0.16s CPU 0.15s WALL ( 1625 calls) cdiaghg : 26.20s CPU 26.39s WALL ( 2009 calls) cegterg:over : 4.37s CPU 4.34s WALL ( 1625 calls) cegterg:upda : 3.87s CPU 3.97s WALL ( 1625 calls) cegterg:last : 1.18s CPU 1.24s WALL ( 408 calls) cdiaghg:chol : 1.51s CPU 1.55s WALL ( 2009 calls) cdiaghg:inve : 1.08s CPU 1.09s WALL ( 2009 calls) cdiaghg:para : 2.07s CPU 2.01s WALL ( 4018 calls) Called by h_psi: h_psi:vloc : 47.18s CPU 47.91s WALL ( 2057 calls) h_psi:vnl : 13.31s CPU 13.33s WALL ( 2057 calls) add_vuspsi : 7.31s CPU 7.33s WALL ( 2057 calls) General routines calbec : 8.31s CPU 8.24s WALL ( 2465 calls) fft : 0.54s CPU 0.56s WALL ( 521 calls) ffts : 0.03s CPU 0.03s WALL ( 136 calls) fftw : 51.51s CPU 52.29s WALL ( 437564 calls) interpolate : 0.11s CPU 0.11s WALL ( 136 calls) Parallel routines fft_scatter : 17.54s CPU 17.92s WALL ( 438221 calls) PWSCF : 2m23.54s CPU 2m33.89s WALL This run was terminated on: 21:13:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=