Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:51:41 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 26 7 2892 1036 157 Max 53 27 8 2903 1053 166 Sum 1903 955 283 104333 37613 5797 bravais-lattice index = 14 lattice parameter (alat) = 8.2846 a.u. unit-cell volume = 766.8283 (a.u.)^3 number of atoms/cell = 6 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)= 8.284559 celldm(2)= 1.000000 celldm(3)= 1.557254 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 1.557254 ) 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 0.642156 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Sn 14.00 118.71000 Sn( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 ) ( 0.7786268 ) 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 = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1605390), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3210781), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1605390), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3210781), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1605390), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3210781), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1605390), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3210781), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1605390), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3210781), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1605390), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3210781), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1605390), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3210781), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1605390), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3210781), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 104333 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 37613 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 262, 86) NL pseudopotentials 0.41 Mb ( 131, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2895) G-vector shells 0.01 Mb ( 1354) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 262, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.99222, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 4.1 total cpu time spent up to now is 17.0 secs total energy = -767.18718800 Ry Harris-Foulkes estimate = -767.32956480 Ry estimated scf accuracy < 0.19469574 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 3.5 total cpu time spent up to now is 22.6 secs total energy = -767.14871513 Ry Harris-Foulkes estimate = -767.46985124 Ry estimated scf accuracy < 0.89758797 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 4.3 total cpu time spent up to now is 28.6 secs total energy = -767.28244747 Ry Harris-Foulkes estimate = -767.29171257 Ry estimated scf accuracy < 0.01892328 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 4.5 total cpu time spent up to now is 35.0 secs total energy = -767.28759326 Ry Harris-Foulkes estimate = -767.29025788 Ry estimated scf accuracy < 0.00792990 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.2 total cpu time spent up to now is 39.8 secs total energy = -767.28855267 Ry Harris-Foulkes estimate = -767.28864960 Ry estimated scf accuracy < 0.00030818 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 5.5 total cpu time spent up to now is 48.0 secs total energy = -767.28884705 Ry Harris-Foulkes estimate = -767.28894724 Ry estimated scf accuracy < 0.00039496 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 1.1 total cpu time spent up to now is 51.7 secs total energy = -767.28883227 Ry Harris-Foulkes estimate = -767.28886748 Ry estimated scf accuracy < 0.00007940 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.5 total cpu time spent up to now is 57.7 secs total energy = -767.28887210 Ry Harris-Foulkes estimate = -767.28889319 Ry estimated scf accuracy < 0.00006667 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 1.4 total cpu time spent up to now is 61.6 secs total energy = -767.28886882 Ry Harris-Foulkes estimate = -767.28887553 Ry estimated scf accuracy < 0.00001806 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 4.8 total cpu time spent up to now is 67.3 secs total energy = -767.28887827 Ry Harris-Foulkes estimate = -767.28887945 Ry estimated scf accuracy < 0.00000550 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-09, avg # of iterations = 1.1 total cpu time spent up to now is 71.1 secs total energy = -767.28887702 Ry Harris-Foulkes estimate = -767.28887840 Ry estimated scf accuracy < 0.00000261 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 4.8 total cpu time spent up to now is 77.1 secs total energy = -767.28887832 Ry Harris-Foulkes estimate = -767.28887847 Ry estimated scf accuracy < 0.00000122 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 80.8 secs total energy = -767.28887806 Ry Harris-Foulkes estimate = -767.28887834 Ry estimated scf accuracy < 0.00000083 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 4.2 total cpu time spent up to now is 85.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4721 PWs) bands (ev): -37.6106 -37.6106 -37.5989 -37.5989 -16.5966 -16.5966 -16.5616 -16.5616 -16.1108 -16.1108 -16.0836 -16.0836 -16.0671 -16.0671 -16.0141 -16.0141 -9.3745 -9.3745 -9.3706 -9.3706 -9.3617 -9.3617 -9.3610 -9.3610 -8.3448 -8.3448 -8.3441 -8.3441 -8.3435 -8.3435 -8.3365 -8.3365 -8.3346 -8.3346 -8.3239 -8.3239 2.2685 2.2685 4.1779 4.1779 7.5650 7.5650 8.1609 8.1609 8.2494 8.2494 8.4047 8.4047 8.5381 8.5381 8.8375 8.8375 9.0224 9.0224 9.0996 9.0996 9.1257 9.1257 9.2893 9.2893 9.6014 9.6014 11.1570 11.1570 11.2329 11.2329 12.3024 12.3024 12.7403 12.7403 12.7611 12.7611 13.5443 13.5443 13.5457 13.5457 13.9203 13.9203 14.0763 14.0763 14.4311 14.4311 14.4499 14.4499 14.4662 14.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1605 ( 4721 PWs) bands (ev): -37.6089 -37.6089 -37.6006 -37.6006 -16.5901 -16.5901 -16.5655 -16.5655 -16.0982 -16.0982 -16.0812 -16.0812 -16.0696 -16.0696 -16.0298 -16.0298 -9.3726 -9.3726 -9.3692 -9.3692 -9.3636 -9.3636 -9.3625 -9.3625 -8.3433 -8.3433 -8.3426 -8.3426 -8.3411 -8.3411 -8.3374 -8.3374 -8.3360 -8.3360 -8.3270 -8.3270 2.4593 2.4593 3.7384 3.7384 8.0432 8.0432 8.1952 8.1952 8.2958 8.2958 8.3667 8.3667 8.4871 8.4871 8.8311 8.8311 9.0553 9.0553 9.0623 9.0623 9.1074 9.1074 9.2391 9.2391 9.8949 9.8949 11.3619 11.3619 11.4470 11.4470 12.1561 12.1561 12.7328 12.7328 12.8427 12.8427 12.8871 12.8871 12.9005 12.9005 13.6607 13.6607 13.9643 13.9643 13.9667 13.9667 14.0739 14.0739 15.0043 15.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3211 ( 4746 PWs) bands (ev): -37.6048 -37.6048 -37.6048 -37.6048 -16.5765 -16.5765 -16.5765 -16.5765 -16.0754 -16.0754 -16.0754 -16.0754 -16.0656 -16.0656 -16.0656 -16.0656 -9.3681 -9.3681 -9.3681 -9.3681 -9.3659 -9.3659 -9.3659 -9.3659 -8.3410 -8.3410 -8.3410 -8.3410 -8.3387 -8.3387 -8.3387 -8.3387 -8.3341 -8.3341 -8.3341 -8.3341 2.9985 2.9985 2.9985 2.9985 8.2791 8.2791 8.2791 8.2791 8.3760 8.3760 8.3760 8.3760 8.6427 8.6427 8.6427 8.6427 9.0562 9.0562 9.0562 9.0562 9.1391 9.1391 9.1391 9.1391 10.9851 10.9851 10.9851 10.9851 11.9225 11.9225 11.9225 11.9225 12.0232 12.0232 12.0232 12.0232 13.3103 13.3103 13.3103 13.3103 13.3150 13.3150 13.3150 13.3150 13.7233 13.7233 13.7233 13.7233 15.3590 15.3590 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 0.1650-0.0000 ( 4747 PWs) bands (ev): -37.6105 -37.6105 -37.5988 -37.5988 -16.5973 -16.5973 -16.5630 -16.5630 -16.1110 -16.1110 -16.0856 -16.0856 -16.0689 -16.0689 -16.0147 -16.0147 -9.3729 -9.3729 -9.3699 -9.3699 -9.3620 -9.3620 -9.3619 -9.3619 -8.3442 -8.3442 -8.3426 -8.3426 -8.3420 -8.3420 -8.3371 -8.3371 -8.3334 -8.3334 -8.3258 -8.3258 2.4817 2.4817 4.2786 4.2786 7.7292 7.7292 8.1396 8.1396 8.2965 8.2965 8.3418 8.3418 8.5485 8.5485 8.8459 8.8459 9.0198 9.0198 9.1300 9.1300 9.1494 9.1494 9.3297 9.3297 9.5776 9.5776 10.4322 10.4322 11.1254 11.1254 11.8336 11.8336 12.0606 12.0606 12.2475 12.2475 12.8538 12.8538 13.6396 13.6396 14.0199 14.0199 14.1114 14.1114 14.4620 14.4620 14.6902 14.6902 14.8832 14.8832 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 0.0647 0.0647 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 0.1650 0.1605 ( 4741 PWs) bands (ev): -37.6088 -37.6088 -37.6005 -37.6005 -16.5909 -16.5909 -16.5668 -16.5668 -16.0985 -16.0985 -16.0832 -16.0832 -16.0714 -16.0714 -16.0303 -16.0303 -9.3719 -9.3719 -9.3683 -9.3683 -9.3645 -9.3645 -9.3619 -9.3619 -8.3440 -8.3440 -8.3418 -8.3418 -8.3389 -8.3389 -8.3377 -8.3377 -8.3347 -8.3347 -8.3278 -8.3278 2.6663 2.6663 3.8803 3.8803 7.9607 7.9607 8.2735 8.2735 8.3053 8.3053 8.3692 8.3692 8.5049 8.5049 8.8127 8.8127 9.0290 9.0290 9.1292 9.1292 9.1340 9.1340 9.2767 9.2767 9.9498 9.9498 10.5908 10.5908 11.2905 11.2905 11.5010 11.5010 11.9925 11.9925 12.1851 12.1851 12.8389 12.8389 13.3778 13.3778 13.4740 13.4740 13.9305 13.9305 14.5939 14.5939 14.7099 14.7099 14.7439 14.7439 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 0.8716 0.8716 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 0.1650-0.3211 ( 4716 PWs) bands (ev): -37.6046 -37.6046 -37.6046 -37.6046 -16.5775 -16.5775 -16.5775 -16.5775 -16.0773 -16.0773 -16.0773 -16.0773 -16.0658 -16.0658 -16.0658 -16.0658 -9.3688 -9.3688 -9.3688 -9.3688 -9.3643 -9.3643 -9.3643 -9.3643 -8.3421 -8.3421 -8.3421 -8.3421 -8.3374 -8.3374 -8.3374 -8.3374 -8.3328 -8.3328 -8.3328 -8.3328 3.1842 3.1842 3.1842 3.1842 8.1774 8.1774 8.1774 8.1774 8.4038 8.4038 8.4038 8.4038 8.6458 8.6458 8.6458 8.6458 9.0715 9.0715 9.0715 9.0715 9.1883 9.1883 9.1883 9.1883 10.8691 10.8691 10.8691 10.8691 11.2589 11.2589 11.2589 11.2589 11.6855 11.6855 11.6855 11.6855 13.0775 13.0775 13.0775 13.0775 13.4184 13.4184 13.4184 13.4184 14.2498 14.2498 14.2498 14.2498 15.3627 15.3627 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 0.3299-0.0000 ( 4710 PWs) bands (ev): -37.6101 -37.6101 -37.5985 -37.5985 -16.5988 -16.5988 -16.5660 -16.5660 -16.1115 -16.1115 -16.0899 -16.0899 -16.0727 -16.0727 -16.0158 -16.0158 -9.3701 -9.3701 -9.3668 -9.3668 -9.3636 -9.3636 -9.3627 -9.3627 -8.3443 -8.3443 -8.3392 -8.3392 -8.3379 -8.3379 -8.3370 -8.3370 -8.3320 -8.3320 -8.3282 -8.3282 3.0868 3.0868 4.5174 4.5174 7.7208 7.7208 8.1262 8.1262 8.1435 8.1435 8.5101 8.5101 8.6870 8.6870 8.8277 8.8277 9.0170 9.0170 9.1619 9.1619 9.1915 9.1915 9.3707 9.3707 9.5222 9.5222 9.6716 9.6716 10.3662 10.3662 10.9177 10.9177 11.0900 11.0900 11.9864 11.9864 12.0523 12.0523 13.6868 13.6868 13.8809 13.8809 13.9526 13.9526 14.2176 14.2176 14.4783 14.4783 14.6182 14.6182 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 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 0.3299 0.1605 ( 4718 PWs) bands (ev): -37.6084 -37.6084 -37.6002 -37.6002 -16.5927 -16.5927 -16.5696 -16.5696 -16.0992 -16.0992 -16.0874 -16.0874 -16.0752 -16.0752 -16.0313 -16.0313 -9.3700 -9.3700 -9.3670 -9.3670 -9.3642 -9.3642 -9.3621 -9.3621 -8.3443 -8.3443 -8.3410 -8.3410 -8.3372 -8.3372 -8.3346 -8.3346 -8.3330 -8.3330 -8.3286 -8.3286 3.2501 3.2501 4.2435 4.2435 7.6133 7.6133 7.9635 7.9635 8.4762 8.4762 8.5437 8.5437 8.6554 8.6554 8.7645 8.7645 9.0379 9.0379 9.1424 9.1424 9.2117 9.2117 9.3622 9.3622 9.5128 9.5128 10.0551 10.0551 10.2756 10.2756 10.9771 10.9771 11.0965 11.0965 12.1034 12.1034 12.3063 12.3063 13.0949 13.0949 13.7302 13.7302 13.9300 13.9300 14.3031 14.3031 14.7241 14.7241 14.9335 14.9335 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 0.9996 0.9996 0.0009 0.0009 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 0.3299-0.3211 ( 4716 PWs) bands (ev): -37.6043 -37.6043 -37.6043 -37.6043 -16.5799 -16.5799 -16.5799 -16.5799 -16.0816 -16.0816 -16.0816 -16.0816 -16.0664 -16.0664 -16.0664 -16.0664 -9.3688 -9.3688 -9.3688 -9.3688 -9.3627 -9.3627 -9.3627 -9.3627 -8.3432 -8.3432 -8.3432 -8.3432 -8.3355 -8.3355 -8.3355 -8.3355 -8.3305 -8.3305 -8.3305 -8.3305 3.6948 3.6948 3.6948 3.6948 7.7448 7.7448 7.7448 7.7448 8.5727 8.5727 8.5727 8.5727 8.6668 8.6668 8.6668 8.6668 9.0901 9.0901 9.0901 9.0901 9.2686 9.2686 9.2686 9.2686 9.7422 9.7422 9.7422 9.7422 11.0633 11.0633 11.0633 11.0633 11.4936 11.4936 11.4936 11.4936 12.6168 12.6168 12.6168 12.6168 13.6859 13.6859 13.6859 13.6859 14.4980 14.4980 14.4980 14.4980 15.3087 15.3087 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 0.4949-0.0000 ( 4714 PWs) bands (ev): -37.6099 -37.6099 -37.5983 -37.5983 -16.6001 -16.6001 -16.5684 -16.5684 -16.1121 -16.1121 -16.0933 -16.0933 -16.0759 -16.0759 -16.0167 -16.0167 -9.3687 -9.3687 -9.3656 -9.3656 -9.3642 -9.3642 -9.3623 -9.3623 -8.3453 -8.3453 -8.3387 -8.3387 -8.3376 -8.3376 -8.3342 -8.3342 -8.3297 -8.3297 -8.3281 -8.3281 3.9144 3.9144 4.6035 4.6035 6.8708 6.8708 8.1258 8.1258 8.4641 8.4641 8.7225 8.7225 8.7704 8.7704 8.8209 8.8209 9.0215 9.0215 9.1037 9.1037 9.1364 9.1364 9.1611 9.1611 9.4543 9.4543 9.4816 9.4816 10.2242 10.2242 10.4170 10.4170 10.6850 10.6850 11.1978 11.1978 11.8594 11.8594 13.4758 13.4758 13.7981 13.7981 13.9064 13.9064 14.1057 14.1057 14.5105 14.5105 14.6107 14.6107 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 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 0.4949 0.1605 ( 4711 PWs) bands (ev): -37.6082 -37.6082 -37.6000 -37.6000 -16.5942 -16.5942 -16.5718 -16.5718 -16.0998 -16.0998 -16.0909 -16.0909 -16.0782 -16.0782 -16.0320 -16.0320 -9.3685 -9.3685 -9.3667 -9.3667 -9.3633 -9.3633 -9.3622 -9.3622 -8.3447 -8.3447 -8.3406 -8.3406 -8.3370 -8.3370 -8.3331 -8.3331 -8.3314 -8.3314 -8.3267 -8.3267 4.0261 4.0261 4.5303 4.5303 6.8646 6.8646 7.6466 7.6466 8.6243 8.6243 8.6646 8.6646 8.7695 8.7695 8.8154 8.8154 9.0232 9.0232 9.0935 9.0935 9.1254 9.1254 9.1753 9.1753 9.3972 9.3972 9.4138 9.4138 10.4625 10.4625 10.6363 10.6363 10.8501 10.8501 11.6767 11.6767 11.9812 11.9812 13.1045 13.1045 13.8961 13.8961 13.9484 13.9484 14.1003 14.1003 14.5014 14.5014 14.6729 14.6729 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 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 0.4949-0.3211 ( 4698 PWs) bands (ev): -37.6041 -37.6041 -37.6041 -37.6041 -16.5817 -16.5817 -16.5817 -16.5817 -16.0851 -16.0851 -16.0851 -16.0851 -16.0668 -16.0668 -16.0668 -16.0668 -9.3678 -9.3678 -9.3678 -9.3678 -9.3624 -9.3624 -9.3624 -9.3624 -8.3429 -8.3429 -8.3429 -8.3429 -8.3359 -8.3359 -8.3359 -8.3359 -8.3278 -8.3278 -8.3278 -8.3278 4.2943 4.2943 4.2943 4.2943 7.0884 7.0884 7.0884 7.0884 8.6426 8.6426 8.6426 8.6426 8.7912 8.7912 8.7912 8.7912 9.0525 9.0525 9.0525 9.0525 9.1571 9.1571 9.1571 9.1571 9.3745 9.3745 9.3745 9.3745 10.5639 10.5639 10.5639 10.5639 11.8506 11.8506 11.8506 11.8506 12.3408 12.3408 12.3408 12.3408 13.9832 13.9832 13.9832 13.9832 14.2074 14.2074 14.2074 14.2074 15.2067 15.2068 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4729 PWs) bands (ev): -37.6102 -37.6102 -37.5986 -37.5986 -16.5984 -16.5984 -16.5651 -16.5651 -16.1114 -16.1114 -16.0887 -16.0887 -16.0717 -16.0717 -16.0156 -16.0156 -9.3706 -9.3706 -9.3679 -9.3679 -9.3633 -9.3633 -9.3624 -9.3624 -8.3430 -8.3430 -8.3414 -8.3414 -8.3391 -8.3391 -8.3370 -8.3370 -8.3317 -8.3317 -8.3284 -8.3284 2.8918 2.8918 4.4530 4.4530 7.9572 7.9572 8.0516 8.0516 8.1489 8.1489 8.4255 8.4255 8.6427 8.6427 8.8419 8.8419 9.0104 9.0104 9.1686 9.1686 9.1769 9.1769 9.4412 9.4412 9.5278 9.5278 9.7704 9.7704 10.6171 10.6171 10.7278 10.7278 11.3620 11.3620 12.2139 12.2139 12.3493 12.3493 13.7918 13.7918 13.8169 13.8169 14.0815 14.0815 14.3733 14.3733 14.4487 14.4487 14.4757 14.4757 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 0.4485 0.4485 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 = 0.1429 0.2474 0.1605 ( 4735 PWs) bands (ev): -37.6085 -37.6085 -37.6003 -37.6003 -16.5922 -16.5922 -16.5688 -16.5688 -16.0990 -16.0990 -16.0862 -16.0862 -16.0742 -16.0742 -16.0310 -16.0310 -9.3705 -9.3705 -9.3671 -9.3671 -9.3647 -9.3647 -9.3619 -9.3619 -8.3438 -8.3438 -8.3411 -8.3411 -8.3382 -8.3382 -8.3354 -8.3354 -8.3329 -8.3329 -8.3290 -8.3290 3.0627 3.0627 4.1362 4.1362 7.7907 7.7907 8.0953 8.0953 8.4063 8.4063 8.4778 8.4778 8.6114 8.6114 8.7829 8.7829 9.0262 9.0262 9.1448 9.1448 9.1954 9.1954 9.3443 9.3443 9.8092 9.8092 10.1158 10.1158 10.4471 10.4471 10.7453 10.7453 11.2869 11.2869 12.2135 12.2135 12.5990 12.5990 13.3566 13.3566 13.5340 13.5340 13.8408 13.8408 14.4082 14.4082 14.7948 14.7948 14.9564 14.9564 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 0.4572 0.4572 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 = 0.1429 0.2474-0.3211 ( 4706 PWs) bands (ev): -37.6044 -37.6044 -37.6044 -37.6044 -16.5793 -16.5793 -16.5790 -16.5790 -16.0806 -16.0806 -16.0801 -16.0801 -16.0664 -16.0664 -16.0662 -16.0662 -9.3694 -9.3694 -9.3683 -9.3683 -9.3637 -9.3637 -9.3625 -9.3625 -8.3440 -8.3440 -8.3415 -8.3415 -8.3361 -8.3361 -8.3354 -8.3354 -8.3324 -8.3324 -8.3307 -8.3307 3.5338 3.5338 3.5344 3.5344 7.9166 7.9166 7.9341 7.9341 8.4959 8.4959 8.5207 8.5207 8.6487 8.6487 8.6761 8.6761 9.0708 9.0708 9.0938 9.0938 9.2497 9.2497 9.2574 9.2574 10.0750 10.0750 10.0784 10.0784 10.9670 10.9670 10.9917 10.9917 11.4181 11.4181 11.4225 11.4225 13.0384 13.0384 13.0562 13.0562 13.3888 13.3888 13.3926 13.3926 14.5913 14.5913 14.6225 14.6225 15.0362 15.0362 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 = 0.1429 0.4124-0.0000 ( 4707 PWs) bands (ev): -37.6099 -37.6099 -37.5983 -37.5983 -16.5998 -16.5998 -16.5678 -16.5678 -16.1119 -16.1119 -16.0925 -16.0925 -16.0753 -16.0753 -16.0166 -16.0166 -9.3682 -9.3682 -9.3659 -9.3659 -9.3642 -9.3642 -9.3629 -9.3629 -8.3432 -8.3432 -8.3400 -8.3400 -8.3376 -8.3376 -8.3343 -8.3343 -8.3308 -8.3308 -8.3288 -8.3288 3.6234 3.6234 4.6555 4.6555 7.4060 7.4060 7.9605 7.9605 8.3801 8.3801 8.6289 8.6289 8.7821 8.7821 8.8265 8.8265 8.9914 8.9914 9.1465 9.1465 9.1759 9.1759 9.2093 9.2093 9.4957 9.4957 9.6215 9.6215 9.9396 9.9396 10.0342 10.0342 10.6016 10.6016 11.5044 11.5044 12.5266 12.5266 13.6141 13.6141 13.8699 13.8699 13.9618 13.9618 14.0697 14.0697 14.4362 14.4362 14.7688 14.7688 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 = 0.1429 0.4124 0.1605 ( 4706 PWs) bands (ev): -37.6082 -37.6082 -37.6000 -37.6000 -16.5938 -16.5938 -16.5713 -16.5713 -16.0996 -16.0996 -16.0900 -16.0900 -16.0777 -16.0777 -16.0319 -16.0319 -9.3684 -9.3684 -9.3667 -9.3667 -9.3637 -9.3637 -9.3624 -9.3624 -8.3434 -8.3434 -8.3407 -8.3407 -8.3372 -8.3372 -8.3329 -8.3329 -8.3322 -8.3322 -8.3283 -8.3283 3.7604 3.7604 4.4970 4.4970 7.3320 7.3320 7.7375 7.7375 8.5589 8.5589 8.6477 8.6477 8.7149 8.7149 8.8034 8.8034 9.0044 9.0044 9.1347 9.1347 9.1859 9.1859 9.2198 9.2198 9.3922 9.3922 9.4920 9.4920 10.0769 10.0769 10.4382 10.4382 10.6665 10.6665 11.8839 11.8839 12.5344 12.5344 13.2248 13.2248 13.7152 13.7152 14.0020 14.0020 14.0984 14.0984 14.6523 14.6523 14.7478 14.7478 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 = 0.1429 0.4124-0.3211 ( 4710 PWs) bands (ev): -37.6041 -37.6041 -37.6041 -37.6041 -16.5816 -16.5816 -16.5810 -16.5810 -16.0847 -16.0847 -16.0836 -16.0836 -16.0671 -16.0671 -16.0667 -16.0667 -9.3685 -9.3685 -9.3674 -9.3674 -9.3632 -9.3632 -9.3621 -9.3621 -8.3437 -8.3437 -8.3412 -8.3412 -8.3353 -8.3353 -8.3353 -8.3353 -8.3309 -8.3309 -8.3284 -8.3284 4.1142 4.1142 4.1156 4.1156 7.4213 7.4213 7.4513 7.4513 8.6270 8.6270 8.6395 8.6395 8.7083 8.7083 8.7556 8.7556 9.0351 9.0351 9.1121 9.1121 9.2051 9.2051 9.2251 9.2251 9.3605 9.3605 9.3887 9.3887 10.2599 10.2599 10.2928 10.2928 11.7473 11.7473 11.7603 11.7603 12.6463 12.6463 12.6626 12.6626 13.8255 13.8255 13.8282 13.8282 14.2556 14.2556 14.2685 14.2685 15.0693 15.0693 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 = 0.1429 0.5774-0.0000 ( 4700 PWs) bands (ev): -37.6098 -37.6098 -37.5982 -37.5982 -16.6004 -16.6004 -16.5689 -16.5689 -16.1121 -16.1121 -16.0942 -16.0942 -16.0768 -16.0768 -16.0170 -16.0170 -9.3675 -9.3675 -9.3662 -9.3662 -9.3639 -9.3639 -9.3625 -9.3625 -8.3440 -8.3440 -8.3403 -8.3403 -8.3358 -8.3358 -8.3344 -8.3344 -8.3297 -8.3297 -8.3282 -8.3282 4.2569 4.2569 4.5691 4.5691 6.8963 6.8963 8.0230 8.0230 8.5728 8.5728 8.6612 8.6612 8.7075 8.7075 8.8474 8.8474 8.9519 8.9519 9.0333 9.0333 9.0954 9.0954 9.1919 9.1919 9.4051 9.4051 9.4495 9.4495 9.7991 9.7991 10.2214 10.2214 10.5223 10.5223 10.9468 10.9468 12.5825 12.5825 13.5466 13.5466 13.7874 13.7874 13.8268 13.8268 14.1848 14.1848 14.4185 14.4185 14.4955 14.4955 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 = 0.1429 0.5774 0.1605 ( 4706 PWs) bands (ev): -37.6081 -37.6081 -37.5999 -37.5999 -16.5946 -16.5946 -16.5724 -16.5724 -16.0998 -16.0998 -16.0918 -16.0918 -16.0792 -16.0792 -16.0323 -16.0323 -9.3674 -9.3674 -9.3666 -9.3666 -9.3635 -9.3635 -9.3625 -9.3625 -8.3434 -8.3434 -8.3405 -8.3405 -8.3367 -8.3367 -8.3331 -8.3331 -8.3317 -8.3317 -8.3270 -8.3270 4.3312 4.3312 4.5663 4.5663 6.8804 6.8804 7.5993 7.5993 8.5967 8.5967 8.6554 8.6554 8.7421 8.7421 8.8609 8.8609 8.9046 8.9046 9.0453 9.0453 9.1013 9.1013 9.1850 9.1850 9.3633 9.3633 9.3998 9.3998 9.8322 9.8322 10.1327 10.1327 11.0801 11.0801 11.4736 11.4736 12.5656 12.5656 13.1693 13.1693 13.7622 13.7622 13.9617 13.9617 14.2821 14.2821 14.3192 14.3192 14.5828 14.5828 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 = 0.1429 0.5774-0.3211 ( 4708 PWs) bands (ev): -37.6040 -37.6040 -37.6040 -37.6040 -16.5827 -16.5827 -16.5819 -16.5819 -16.0865 -16.0865 -16.0852 -16.0852 -16.0674 -16.0674 -16.0669 -16.0669 -9.3673 -9.3673 -9.3669 -9.3669 -9.3631 -9.3631 -9.3626 -9.3626 -8.3425 -8.3425 -8.3405 -8.3405 -8.3363 -8.3363 -8.3362 -8.3362 -8.3294 -8.3294 -8.3274 -8.3274 4.4839 4.4839 4.4854 4.4854 7.0443 7.0443 7.0787 7.0787 8.6387 8.6387 8.6498 8.6498 8.7599 8.7599 8.8458 8.8458 8.8706 8.8706 9.0389 9.0389 9.1437 9.1437 9.1498 9.1498 9.3389 9.3389 9.3741 9.3741 9.9415 9.9415 9.9747 9.9747 11.9605 11.9605 11.9911 11.9911 12.4797 12.4797 12.4812 12.4812 13.9965 13.9965 13.9981 13.9981 14.1500 14.1500 14.1558 14.1558 14.9985 14.9985 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 = 0.2857 0.4949-0.0000 ( 4713 PWs) bands (ev): -37.6098 -37.6098 -37.5982 -37.5982 -16.6006 -16.6006 -16.5692 -16.5692 -16.1121 -16.1121 -16.0946 -16.0946 -16.0774 -16.0774 -16.0172 -16.0172 -9.3670 -9.3670 -9.3649 -9.3649 -9.3648 -9.3648 -9.3631 -9.3631 -8.3420 -8.3420 -8.3399 -8.3399 -8.3380 -8.3380 -8.3334 -8.3334 -8.3301 -8.3301 -8.3286 -8.3286 4.2882 4.2882 4.6839 4.6839 7.4930 7.4930 7.5662 7.5662 8.2624 8.2624 8.6173 8.6173 8.7288 8.7288 8.8553 8.8553 8.9297 8.9297 9.0228 9.0228 9.1139 9.1139 9.2204 9.2204 9.2696 9.2696 9.4810 9.4810 9.4939 9.4939 10.1239 10.1239 10.4962 10.4962 11.0328 11.0328 13.0119 13.0119 13.7280 13.7280 13.7791 13.7791 13.7996 13.7996 14.0418 14.0418 14.3428 14.3428 14.6976 14.6976 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 = 0.2857 0.4949 0.1605 ( 4710 PWs) bands (ev): -37.6081 -37.6081 -37.5999 -37.5999 -16.5948 -16.5948 -16.5727 -16.5727 -16.0997 -16.0997 -16.0921 -16.0921 -16.0798 -16.0798 -16.0325 -16.0325 -9.3669 -9.3669 -9.3657 -9.3657 -9.3640 -9.3640 -9.3631 -9.3631 -8.3417 -8.3417 -8.3390 -8.3390 -8.3378 -8.3378 -8.3342 -8.3342 -8.3311 -8.3311 -8.3281 -8.3281 4.3701 4.3701 4.6608 4.6608 7.3413 7.3413 7.4750 7.4750 8.2925 8.2925 8.6370 8.6370 8.6984 8.6984 8.8171 8.8171 8.9090 8.9090 9.0155 9.0155 9.1222 9.1222 9.2011 9.2011 9.2959 9.2959 9.3920 9.3920 9.4665 9.4665 9.8935 9.8935 11.0701 11.0701 11.5014 11.5014 12.9856 12.9856 13.2733 13.2733 13.5188 13.5188 14.0347 14.0347 14.2345 14.2345 14.4308 14.4308 14.5962 14.5962 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 = 0.2857 0.4949-0.3211 ( 4724 PWs) bands (ev): -37.6040 -37.6040 -37.6040 -37.6040 -16.5831 -16.5831 -16.5819 -16.5819 -16.0870 -16.0870 -16.0851 -16.0851 -16.0679 -16.0679 -16.0672 -16.0672 -9.3666 -9.3666 -9.3664 -9.3664 -9.3635 -9.3635 -9.3632 -9.3632 -8.3412 -8.3412 -8.3387 -8.3387 -8.3368 -8.3368 -8.3354 -8.3354 -8.3319 -8.3319 -8.3280 -8.3280 4.5442 4.5442 4.5462 4.5462 7.2380 7.2380 7.3169 7.3169 8.5443 8.5443 8.6074 8.6074 8.6552 8.6552 8.6816 8.6816 8.8908 8.8908 9.0068 9.0068 9.1451 9.1451 9.1649 9.1649 9.3029 9.3029 9.3522 9.3522 9.5462 9.5462 9.5900 9.5900 11.9674 11.9674 12.0009 12.0009 12.6459 12.6459 12.6482 12.6482 13.8384 13.8384 13.8471 13.8471 14.2983 14.2983 14.2984 14.2984 14.8504 14.8504 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 12.2111 ev ! total energy = -767.28887819 Ry Harris-Foulkes estimate = -767.28887819 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -231.78214125 Ry hartree contribution = 177.59645615 Ry xc contribution = -220.64762881 Ry ewald contribution = -492.45537282 Ry smearing contrib. (-TS) = -0.00019146 Ry convergence has been achieved in 14 iterations Writing output data file ScCuSn.save init_run : 2.19s CPU 2.32s WALL ( 1 calls) electrons : 79.15s CPU 80.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.60s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 65.42s CPU 66.51s WALL ( 15 calls) sum_band : 11.54s CPU 11.63s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 2.14s CPU 2.18s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.21s WALL ( 744 calls) cegterg : 62.63s CPU 63.46s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.46s CPU 2.48s WALL ( 360 calls) addusdens : 1.82s CPU 1.81s WALL ( 15 calls) Called by *egterg: h_psi : 35.12s CPU 35.59s WALL ( 1619 calls) s_psi : 3.44s CPU 3.51s WALL ( 1619 calls) g_psi : 0.06s CPU 0.07s WALL ( 1235 calls) cdiaghg : 18.83s CPU 19.08s WALL ( 1571 calls) cegterg:over : 2.34s CPU 2.43s WALL ( 1235 calls) cegterg:upda : 1.95s CPU 1.96s WALL ( 1235 calls) cegterg:last : 0.64s CPU 0.67s WALL ( 360 calls) cdiaghg:chol : 1.14s CPU 1.12s WALL ( 1571 calls) cdiaghg:inve : 0.80s CPU 0.77s WALL ( 1571 calls) cdiaghg:para : 1.44s CPU 1.41s WALL ( 3142 calls) Called by h_psi: h_psi:vloc : 28.08s CPU 28.48s WALL ( 1619 calls) h_psi:vnl : 6.92s CPU 6.99s WALL ( 1619 calls) add_vuspsi : 3.88s CPU 3.85s WALL ( 1619 calls) General routines calbec : 4.24s CPU 4.31s WALL ( 1979 calls) fft : 0.17s CPU 0.18s WALL ( 459 calls) ffts : 0.02s CPU 0.02s WALL ( 120 calls) fftw : 30.90s CPU 31.11s WALL ( 383764 calls) interpolate : 0.06s CPU 0.07s WALL ( 120 calls) Parallel routines fft_scatter : 12.26s CPU 12.14s WALL ( 384343 calls) PWSCF : 1m25.78s CPU 1m28.88s WALL This run was terminated on: 17:53:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=