Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:15 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 20 5 6763 1564 237 Max 54 21 6 6780 1603 254 Sum 1921 733 211 243765 56829 8901 bravais-lattice index = 14 lattice parameter (alat) = 8.0313 a.u. unit-cell volume = 1600.8381 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 8.031335 celldm(2)= 1.000000 celldm(3)= 3.568235 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 3.568235 ) 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 0.280251 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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 ) ( 1.7841176 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0934169), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0934169), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0934169), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0934169), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0934169), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0934169), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0934169), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0934169), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0934169), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0934169), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 243765 G-vectors FFT dimensions: ( 54, 54, 192) Smooth grid: 56829 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 398, 124) NL pseudopotentials 1.00 Mb ( 199, 328) Each V/rho on FFT grid 0.27 Mb ( 17496) Each G-vector array 0.05 Mb ( 6773) G-vector shells 0.02 Mb ( 3068) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 398, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 2.14 Mb ( 17496, 8) Initial potential from superposition of free atoms starting charge 103.98212, renormalised to 104.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 60.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.04E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.9 secs total energy = -677.30231517 Ry Harris-Foulkes estimate = -677.74949313 Ry estimated scf accuracy < 0.64223637 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 4.3 total cpu time spent up to now is 38.5 secs total energy = -677.30849906 Ry Harris-Foulkes estimate = -677.98930703 Ry estimated scf accuracy < 1.59515021 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-04, avg # of iterations = 3.4 total cpu time spent up to now is 48.9 secs total energy = -677.59347936 Ry Harris-Foulkes estimate = -677.59651729 Ry estimated scf accuracy < 0.00933784 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.98E-06, avg # of iterations = 8.0 total cpu time spent up to now is 66.6 secs total energy = -677.60327856 Ry Harris-Foulkes estimate = -677.60593842 Ry estimated scf accuracy < 0.00577344 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 6.2 total cpu time spent up to now is 81.1 secs total energy = -677.60368762 Ry Harris-Foulkes estimate = -677.60599088 Ry estimated scf accuracy < 0.00821947 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 5.2 total cpu time spent up to now is 92.8 secs total energy = -677.60475862 Ry Harris-Foulkes estimate = -677.60480393 Ry estimated scf accuracy < 0.00010874 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 4.3 total cpu time spent up to now is 106.2 secs total energy = -677.60480866 Ry Harris-Foulkes estimate = -677.60482798 Ry estimated scf accuracy < 0.00005089 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 2.5 total cpu time spent up to now is 114.9 secs total energy = -677.60481616 Ry Harris-Foulkes estimate = -677.60481644 Ry estimated scf accuracy < 0.00000090 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-10, avg # of iterations = 4.9 total cpu time spent up to now is 130.0 secs total energy = -677.60481696 Ry Harris-Foulkes estimate = -677.60481705 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.4 total cpu time spent up to now is 140.2 secs total energy = -677.60481701 Ry Harris-Foulkes estimate = -677.60481702 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 3.1 total cpu time spent up to now is 150.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7145 PWs) bands (ev): -29.9098 -29.9098 -29.9097 -29.9097 -29.5273 -29.5273 -29.5272 -29.5272 -10.8999 -10.8999 -10.8950 -10.8950 -10.5530 -10.5530 -10.5528 -10.5528 -9.5190 -9.5190 -9.5071 -9.5071 -9.3991 -9.3991 -9.3986 -9.3986 -9.1686 -9.1686 -9.1476 -9.1476 -9.0731 -9.0731 -9.0726 -9.0726 0.3192 0.3192 0.6899 0.6899 0.7055 0.7055 1.1244 1.1244 6.7790 6.7790 6.9260 6.9260 6.9542 6.9542 7.1072 7.1072 7.2389 7.2389 7.3710 7.3710 7.4633 7.4633 7.5963 7.5963 7.7227 7.7227 8.1560 8.1560 8.3310 8.3310 8.4511 8.4511 8.9141 8.9141 8.9357 8.9357 9.3126 9.3126 9.4595 9.4595 9.5480 9.5480 9.5805 9.5805 9.7948 9.7948 10.1826 10.1826 10.4356 10.4356 10.7271 10.7271 11.9179 11.9179 11.9662 11.9662 12.4531 12.4531 12.5649 12.5649 12.6556 12.6556 12.9562 12.9562 12.9668 12.9668 13.2290 13.2290 13.4201 13.4201 13.5773 13.5773 13.5884 13.5884 14.0641 14.0641 14.2458 14.2458 14.6277 14.6277 14.6509 14.6509 14.6771 14.6771 14.9059 14.9059 14.9252 14.9252 14.9836 14.9836 15.7757 15.7757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0934 ( 7090 PWs) bands (ev): -29.9097 -29.9097 -29.9096 -29.9096 -29.5272 -29.5272 -29.5271 -29.5271 -10.8987 -10.8987 -10.8962 -10.8962 -10.5530 -10.5530 -10.5528 -10.5528 -9.5162 -9.5162 -9.5102 -9.5102 -9.3990 -9.3990 -9.3987 -9.3987 -9.1632 -9.1632 -9.1527 -9.1527 -9.0730 -9.0730 -9.0728 -9.0728 0.3678 0.3678 0.5036 0.5036 0.9037 0.9037 1.0635 1.0635 6.8001 6.8001 6.8579 6.8579 7.0238 7.0238 7.0846 7.0846 7.2610 7.2610 7.3193 7.3193 7.5151 7.5151 7.5739 7.5739 7.8142 7.8142 8.0232 8.0232 8.3772 8.3772 8.4299 8.4299 8.8965 8.8965 8.8974 8.8974 9.3550 9.3550 9.4712 9.4712 9.5342 9.5342 9.5639 9.5639 9.9318 9.9318 10.1077 10.1077 10.5063 10.5063 10.6592 10.6592 11.8894 11.8894 11.9183 11.9183 12.5789 12.5789 12.6418 12.6418 12.7547 12.7547 12.8264 12.8264 12.8312 12.8312 13.0043 13.0043 13.5925 13.5925 13.7316 13.7316 13.8550 13.8550 13.9155 13.9155 14.0712 14.0712 14.2697 14.2697 14.7848 14.7848 14.8484 14.8484 14.9018 14.9018 14.9156 14.9156 15.0859 15.0859 15.3829 15.3829 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443-0.0000 ( 7060 PWs) bands (ev): -29.9090 -29.9090 -29.9089 -29.9089 -29.5265 -29.5265 -29.5264 -29.5264 -10.9029 -10.9029 -10.8985 -10.8985 -10.5564 -10.5564 -10.5564 -10.5564 -9.5196 -9.5196 -9.5083 -9.5083 -9.4092 -9.4092 -9.4087 -9.4087 -9.1695 -9.1695 -9.1497 -9.1497 -9.0834 -9.0834 -9.0828 -9.0828 0.4639 0.4639 0.7885 0.7885 0.8059 0.8059 1.1640 1.1640 6.8597 6.8597 6.8886 6.8886 6.9734 6.9734 7.0210 7.0210 7.3242 7.3242 7.3773 7.3773 7.5056 7.5056 7.5782 7.5782 7.7189 7.7189 8.1698 8.1698 8.3133 8.3133 8.4833 8.4833 9.0098 9.0098 9.0482 9.0482 9.1853 9.1853 9.4937 9.4937 9.6484 9.6484 9.7130 9.7130 9.7672 9.7672 10.1260 10.1260 10.5844 10.5844 10.7539 10.7539 11.5939 11.5939 11.7158 11.7158 12.0265 12.0265 12.1907 12.1907 12.3865 12.3865 12.5474 12.5474 12.5576 12.5576 12.9136 12.9136 12.9735 12.9735 13.2721 13.2721 13.3542 13.3542 13.8314 13.8314 14.1245 14.1245 14.3638 14.3638 14.9416 14.9416 15.0364 15.0364 15.1467 15.1467 15.2220 15.2220 15.3841 15.3841 15.5912 15.5912 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0934 ( 7072 PWs) bands (ev): -29.9090 -29.9090 -29.9089 -29.9089 -29.5264 -29.5264 -29.5264 -29.5264 -10.9018 -10.9018 -10.8996 -10.8996 -10.5564 -10.5564 -10.5564 -10.5564 -9.5169 -9.5169 -9.5113 -9.5113 -9.4091 -9.4091 -9.4088 -9.4088 -9.1644 -9.1644 -9.1545 -9.1545 -9.0832 -9.0832 -9.0829 -9.0829 0.5070 0.5070 0.6270 0.6270 0.9757 0.9757 1.1124 1.1124 6.8649 6.8649 6.8789 6.8789 6.9869 6.9869 7.0102 7.0102 7.3314 7.3314 7.3571 7.3571 7.5290 7.5290 7.5638 7.5638 7.8122 7.8122 8.0225 8.0225 8.3796 8.3796 8.4517 8.4517 8.9947 8.9947 9.0222 9.0222 9.2853 9.2853 9.4339 9.4339 9.6344 9.6344 9.6802 9.6802 9.9022 9.9022 10.0600 10.0600 10.6370 10.6370 10.7237 10.7237 11.6427 11.6427 11.7253 11.7253 12.0100 12.0100 12.1602 12.1602 12.3570 12.3570 12.4756 12.4756 12.6212 12.6212 12.7721 12.7721 13.0987 13.0987 13.2584 13.2584 13.3704 13.3704 13.5862 13.5862 14.4241 14.4241 14.5466 14.5466 14.8162 14.8162 14.9499 14.9499 15.1215 15.1215 15.2859 15.2859 15.4807 15.4807 15.7366 15.7366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7096 PWs) bands (ev): -29.9073 -29.9073 -29.9072 -29.9072 -29.5247 -29.5247 -29.5246 -29.5246 -10.9107 -10.9107 -10.9071 -10.9071 -10.5652 -10.5652 -10.5647 -10.5647 -9.5223 -9.5223 -9.5127 -9.5127 -9.4321 -9.4321 -9.4308 -9.4308 -9.1739 -9.1739 -9.1571 -9.1571 -9.1054 -9.1054 -9.1038 -9.1038 0.8356 0.8356 1.0366 1.0366 1.0675 1.0675 1.2753 1.2753 6.6596 6.6596 6.7129 6.7129 6.9332 6.9332 7.0513 7.0513 7.5489 7.5489 7.6086 7.6086 7.7159 7.7159 7.7860 7.7860 7.7967 7.7967 8.1265 8.1265 8.3833 8.3833 8.5600 8.5600 9.0599 9.0599 9.1789 9.1789 9.2304 9.2304 9.2832 9.2832 9.6550 9.6550 9.8606 9.8606 10.0146 10.0146 10.1745 10.1745 10.6365 10.6365 10.7045 10.7045 10.7739 10.7739 10.8925 10.8925 11.0155 11.0155 11.3572 11.3572 11.9635 11.9635 12.0892 12.0892 12.1390 12.1390 12.1930 12.1930 12.2139 12.2139 12.3337 12.3337 13.4203 13.4203 13.6583 13.6583 14.4086 14.4086 14.4767 14.4767 14.9082 14.9082 15.0737 15.0737 15.4265 15.4265 15.5067 15.5067 15.6122 15.6122 15.9513 15.9513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0934 ( 7096 PWs) bands (ev): -29.9073 -29.9073 -29.9072 -29.9072 -29.5247 -29.5247 -29.5246 -29.5246 -10.9098 -10.9098 -10.9080 -10.9080 -10.5650 -10.5650 -10.5648 -10.5648 -9.5200 -9.5200 -9.5152 -9.5152 -9.4318 -9.4318 -9.4312 -9.4312 -9.1696 -9.1696 -9.1612 -9.1612 -9.1050 -9.1050 -9.1042 -9.1042 0.8642 0.8642 0.9423 0.9423 1.1635 1.1635 1.2451 1.2451 6.6751 6.6751 6.7024 6.7024 6.9550 6.9550 7.0138 7.0138 7.5592 7.5592 7.5880 7.5880 7.7482 7.7482 7.7819 7.7819 7.8562 7.8562 8.0214 8.0214 8.4316 8.4316 8.5151 8.5151 9.1094 9.1094 9.1802 9.1802 9.2322 9.2322 9.2768 9.2768 9.7151 9.7151 9.8192 9.8192 10.0250 10.0250 10.1056 10.1056 10.6627 10.6627 10.6982 10.6982 10.8089 10.8089 10.8758 10.8758 11.1015 11.1015 11.3005 11.3005 11.9620 11.9620 12.0254 12.0254 12.1158 12.1158 12.1388 12.1388 12.2352 12.2352 12.2940 12.2940 13.6529 13.6529 13.8024 13.8024 14.0840 14.0840 14.4019 14.4019 15.0433 15.0433 15.3109 15.3109 15.4843 15.4843 15.5417 15.5417 15.5778 15.5778 15.8261 15.8261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 7102 PWs) bands (ev): -29.9056 -29.9056 -29.9055 -29.9055 -29.5230 -29.5230 -29.5229 -29.5229 -10.9189 -10.9189 -10.9160 -10.9160 -10.5742 -10.5742 -10.5733 -10.5733 -9.5276 -9.5276 -9.5204 -9.5204 -9.4515 -9.4515 -9.4487 -9.4487 -9.1832 -9.1832 -9.1702 -9.1702 -9.1218 -9.1218 -9.1179 -9.1179 1.2305 1.2305 1.3165 1.3165 1.3472 1.3472 1.4333 1.4333 6.3636 6.3636 6.6699 6.6699 6.7034 6.7034 7.1470 7.1470 7.7462 7.7462 7.8703 7.8703 7.9873 7.9873 8.0580 8.0580 8.1461 8.1461 8.2223 8.2223 8.5146 8.5146 8.6086 8.6086 9.0381 9.0381 9.1020 9.1020 9.2225 9.2225 9.2639 9.2639 9.6361 9.6361 9.7517 9.7517 9.8257 9.8257 9.9395 9.9395 10.0027 10.0027 10.0337 10.0337 10.2735 10.2735 10.5616 10.5616 10.9701 10.9701 11.0507 11.0507 11.2579 11.2579 11.3466 11.3466 11.6862 11.6862 11.7618 11.7618 12.0709 12.0709 12.4330 12.4330 12.8412 12.8412 13.8590 13.8590 13.9475 13.9475 14.4280 14.4280 15.1536 15.1536 15.3963 15.3963 15.7776 15.7776 15.9162 15.9162 16.0314 16.0314 16.2070 16.2072 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0934 ( 7110 PWs) bands (ev): -29.9056 -29.9056 -29.9055 -29.9055 -29.5229 -29.5229 -29.5229 -29.5229 -10.9182 -10.9182 -10.9167 -10.9167 -10.5740 -10.5740 -10.5735 -10.5735 -9.5258 -9.5258 -9.5222 -9.5222 -9.4509 -9.4509 -9.4495 -9.4495 -9.1798 -9.1798 -9.1733 -9.1733 -9.1209 -9.1209 -9.1190 -9.1190 1.2438 1.2438 1.2795 1.2795 1.3842 1.3842 1.4199 1.4199 6.4042 6.4042 6.5181 6.5181 6.8824 6.8824 7.0630 7.0630 7.7911 7.7911 7.8517 7.8517 8.0007 8.0007 8.0377 8.0377 8.1609 8.1609 8.1983 8.1983 8.5244 8.5244 8.5738 8.5738 9.0829 9.0829 9.1185 9.1185 9.2207 9.2207 9.2441 9.2441 9.6603 9.6603 9.7178 9.7178 9.8568 9.8568 9.9105 9.9105 10.0195 10.0195 10.0351 10.0351 10.3065 10.3065 10.4368 10.4368 11.0007 11.0007 11.0909 11.0909 11.3053 11.3053 11.5171 11.5171 11.6127 11.6127 11.7159 11.7159 12.0207 12.0207 12.1162 12.1162 13.2957 13.2957 13.7804 13.7804 13.9581 13.9581 14.1706 14.1706 15.2871 15.2871 15.5212 15.5212 15.8366 15.8366 15.9467 15.9467 16.0107 16.0107 16.0883 16.0884 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7090 PWs) bands (ev): -29.9048 -29.9048 -29.9048 -29.9048 -29.5222 -29.5222 -29.5221 -29.5221 -10.9224 -10.9224 -10.9197 -10.9197 -10.5780 -10.5780 -10.5770 -10.5770 -9.5310 -9.5310 -9.5248 -9.5248 -9.4581 -9.4581 -9.4545 -9.4545 -9.1888 -9.1888 -9.1774 -9.1774 -9.1266 -9.1266 -9.1217 -9.1217 1.3689 1.3689 1.4375 1.4375 1.4775 1.4775 1.5494 1.5494 6.2584 6.2584 6.5396 6.5396 6.7503 6.7503 7.1718 7.1718 7.7607 7.7607 7.8954 7.8954 8.1794 8.1794 8.1895 8.1895 8.3040 8.3040 8.3884 8.3884 8.6021 8.6021 8.6898 8.6898 8.9085 8.9085 9.0375 9.0375 9.2116 9.2116 9.2521 9.2521 9.4385 9.4385 9.5757 9.5757 9.6529 9.6529 9.7821 9.7821 9.8138 9.8138 9.9618 9.9618 10.3385 10.3385 10.4019 10.4019 10.5229 10.5229 10.7150 10.7150 10.9967 10.9967 11.4370 11.4370 11.5824 11.5824 11.7615 11.7615 12.0886 12.0886 12.5860 12.5860 12.6214 12.6214 13.6823 13.6823 13.9642 13.9642 14.2714 14.2714 15.3386 15.3386 15.6627 15.6627 15.9833 15.9833 16.0186 16.0186 16.1521 16.1521 16.2177 16.2177 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0934 ( 7106 PWs) bands (ev): -29.9048 -29.9048 -29.9048 -29.9048 -29.5222 -29.5222 -29.5221 -29.5221 -10.9218 -10.9218 -10.9204 -10.9204 -10.5778 -10.5778 -10.5772 -10.5772 -9.5295 -9.5295 -9.5264 -9.5264 -9.4573 -9.4573 -9.4555 -9.4555 -9.1858 -9.1858 -9.1801 -9.1801 -9.1255 -9.1255 -9.1230 -9.1230 1.3800 1.3800 1.4096 1.4096 1.5062 1.5062 1.5375 1.5375 6.3031 6.3031 6.4248 6.4248 6.8936 6.8936 7.0835 7.0835 7.8064 7.8064 7.8716 7.8716 8.1822 8.1822 8.1873 8.1873 8.3220 8.3220 8.3656 8.3656 8.6034 8.6034 8.6415 8.6415 8.9579 8.9579 9.0166 9.0166 9.2243 9.2243 9.2484 9.2484 9.4746 9.4746 9.5500 9.5500 9.6660 9.6660 9.7343 9.7343 9.8835 9.8835 9.9440 9.9440 10.3546 10.3546 10.4094 10.4094 10.5011 10.5011 10.6046 10.6046 11.1458 11.1458 11.3572 11.3572 11.7010 11.7010 11.8415 11.8415 11.9979 11.9979 12.1579 12.1579 13.1024 13.1024 13.5134 13.5134 14.0175 14.0175 14.1588 14.1588 15.5037 15.5037 15.8987 15.8987 15.9341 15.9341 16.0441 16.0441 16.0601 16.0602 16.1506 16.1506 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0502 0.0502 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 = 0.1250 0.2165-0.0000 ( 7094 PWs) bands (ev): -29.9078 -29.9078 -29.9077 -29.9077 -29.5252 -29.5252 -29.5252 -29.5252 -10.9083 -10.9083 -10.9045 -10.9045 -10.5627 -10.5627 -10.5620 -10.5620 -9.5211 -9.5211 -9.5109 -9.5109 -9.4259 -9.4259 -9.4250 -9.4250 -9.1719 -9.1719 -9.1541 -9.1541 -9.1004 -9.1004 -9.0981 -9.0981 0.7225 0.7225 0.9618 0.9618 0.9881 0.9881 1.2408 1.2408 6.7503 6.7503 6.7780 6.7780 6.9506 6.9506 7.0236 7.0236 7.4688 7.4688 7.4825 7.4825 7.6561 7.6561 7.7193 7.7193 7.7980 7.7980 8.1467 8.1467 8.3505 8.3505 8.5519 8.5519 9.0445 9.0445 9.1526 9.1526 9.1710 9.1710 9.3587 9.3587 9.6590 9.6590 9.8087 9.8087 10.0020 10.0020 10.0927 10.0927 10.7823 10.7823 10.7994 10.7994 10.9611 10.9611 11.0323 11.0323 11.3662 11.3662 11.4452 11.4452 11.9680 11.9680 11.9936 11.9936 12.1598 12.1598 12.3441 12.3441 12.5869 12.5869 12.7504 12.7504 13.6481 13.6481 13.8361 13.8361 14.5021 14.5021 14.5471 14.5471 14.6194 14.6194 14.9194 14.9194 15.0734 15.0734 15.3517 15.3517 15.7289 15.7289 15.8724 15.8724 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0934 ( 7090 PWs) bands (ev): -29.9078 -29.9078 -29.9077 -29.9077 -29.5252 -29.5252 -29.5252 -29.5252 -10.9074 -10.9074 -10.9055 -10.9055 -10.5627 -10.5627 -10.5621 -10.5621 -9.5186 -9.5186 -9.5135 -9.5135 -9.4257 -9.4257 -9.4253 -9.4253 -9.1673 -9.1673 -9.1584 -9.1584 -9.1003 -9.1003 -9.0982 -9.0982 0.7556 0.7556 0.8469 0.8469 1.1063 1.1063 1.2044 1.2044 6.7613 6.7613 6.7763 6.7763 6.9492 6.9492 7.0099 7.0099 7.4662 7.4662 7.4852 7.4852 7.6613 7.6613 7.7153 7.7153 7.8660 7.8660 8.0377 8.0377 8.4028 8.4028 8.5108 8.5108 9.0752 9.0752 9.1330 9.1330 9.2256 9.2256 9.3261 9.3261 9.7136 9.7136 9.7856 9.7856 9.9990 9.9990 10.0528 10.0528 10.8151 10.8151 10.8417 10.8417 10.9714 10.9714 11.0030 11.0030 11.3873 11.3873 11.4552 11.4552 11.8438 11.8438 12.0085 12.0085 12.1346 12.1346 12.2688 12.2688 12.6474 12.6474 12.7294 12.7294 13.7713 13.7713 14.0491 14.0491 14.1670 14.1670 14.4907 14.4907 14.9500 14.9500 14.9845 14.9845 15.0634 15.0634 15.2827 15.2827 15.5885 15.5885 15.7738 15.7738 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 7093 PWs) bands (ev): -29.9061 -29.9061 -29.9060 -29.9060 -29.5235 -29.5235 -29.5234 -29.5234 -10.9163 -10.9163 -10.9132 -10.9132 -10.5718 -10.5718 -10.5702 -10.5702 -9.5242 -9.5242 -9.5159 -9.5159 -9.4478 -9.4478 -9.4460 -9.4460 -9.1776 -9.1776 -9.1630 -9.1630 -9.1213 -9.1213 -9.1163 -9.1163 1.1142 1.1142 1.2201 1.2201 1.2724 1.2724 1.3779 1.3779 6.5073 6.5073 6.6556 6.6556 6.8523 6.8523 7.0652 7.0652 7.6442 7.6442 7.7656 7.7656 7.9685 7.9685 8.0290 8.0290 8.0635 8.0635 8.1701 8.1701 8.3916 8.3916 8.6504 8.6504 8.9785 8.9785 9.1154 9.1154 9.1934 9.1934 9.2764 9.2764 9.6592 9.6592 9.7979 9.7979 9.8823 9.8823 10.0844 10.0844 10.1884 10.1884 10.2469 10.2469 10.3987 10.3987 10.4859 10.4859 10.9342 10.9342 11.1671 11.1671 11.2742 11.2742 11.5194 11.5194 11.7217 11.7217 12.0678 12.0678 12.2042 12.2042 12.3792 12.3792 13.0760 13.0760 13.9582 13.9582 14.2149 14.2149 14.5965 14.5965 15.1547 15.1547 15.2229 15.2229 15.3307 15.3307 15.6508 15.6508 15.9945 15.9945 16.0500 16.0500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2692 0.2692 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 = 0.1250 0.3608 0.0934 ( 7103 PWs) bands (ev): -29.9061 -29.9061 -29.9060 -29.9060 -29.5235 -29.5235 -29.5234 -29.5234 -10.9156 -10.9156 -10.9140 -10.9140 -10.5718 -10.5718 -10.5703 -10.5703 -9.5222 -9.5222 -9.5180 -9.5180 -9.4474 -9.4474 -9.4465 -9.4465 -9.1738 -9.1738 -9.1665 -9.1665 -9.1211 -9.1211 -9.1166 -9.1166 1.1309 1.1309 1.1774 1.1774 1.3141 1.3141 1.3621 1.3621 6.5357 6.5357 6.6058 6.6058 6.9122 6.9122 7.0198 7.0198 7.6764 7.6764 7.7375 7.7375 7.9694 7.9694 8.0269 8.0269 8.0606 8.0606 8.1633 8.1633 8.4119 8.4119 8.6121 8.6121 9.0347 9.0347 9.1010 9.1010 9.2106 9.2106 9.2551 9.2551 9.6918 9.6918 9.7579 9.7579 9.9420 9.9420 10.0548 10.0548 10.1904 10.1904 10.2483 10.2483 10.3630 10.3630 10.4098 10.4098 11.1065 11.1065 11.1773 11.1773 11.2977 11.2977 11.4976 11.4976 11.7325 11.7325 11.8858 11.8858 12.1478 12.1478 12.3057 12.3057 13.4438 13.4438 13.9311 13.9311 14.1872 14.1872 14.4679 14.4679 15.1269 15.1269 15.1755 15.1755 15.3645 15.3645 15.5336 15.5336 16.0518 16.0518 16.1393 16.1393 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 7118 PWs) bands (ev): -29.9049 -29.9049 -29.9048 -29.9048 -29.5223 -29.5223 -29.5221 -29.5221 -10.9223 -10.9223 -10.9195 -10.9195 -10.5784 -10.5784 -10.5761 -10.5761 -9.5278 -9.5278 -9.5210 -9.5210 -9.4616 -9.4616 -9.4587 -9.4587 -9.1842 -9.1842 -9.1723 -9.1723 -9.1327 -9.1327 -9.1260 -9.1260 1.3733 1.3733 1.4511 1.4511 1.4584 1.4584 1.5423 1.5423 6.4014 6.4014 6.6433 6.6433 6.7517 6.7517 7.0291 7.0291 7.7893 7.7893 7.9294 7.9294 8.1373 8.1373 8.2244 8.2244 8.2996 8.2996 8.4133 8.4133 8.4895 8.4895 8.7519 8.7519 8.8687 8.8687 9.0368 9.0368 9.1189 9.1189 9.1728 9.1728 9.3560 9.3560 9.4808 9.4808 9.6144 9.6144 9.7395 9.7395 9.8871 9.8871 10.0419 10.0419 10.2915 10.2915 10.4768 10.4768 10.5486 10.5486 10.7669 10.7669 10.9458 10.9458 11.1776 11.1776 11.4688 11.4688 11.9189 11.9189 12.2601 12.2601 12.6104 12.6104 12.7608 12.7608 13.6314 13.6314 14.2655 14.2655 14.3730 14.3730 15.4366 15.4366 15.6028 15.6028 15.6666 15.6666 15.8022 15.8022 16.0531 16.0531 16.1102 16.1102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0934 ( 7108 PWs) bands (ev): -29.9048 -29.9048 -29.9048 -29.9048 -29.5222 -29.5222 -29.5221 -29.5221 -10.9216 -10.9216 -10.9202 -10.9202 -10.5783 -10.5783 -10.5762 -10.5762 -9.5261 -9.5261 -9.5227 -9.5227 -9.4610 -9.4610 -9.4595 -9.4595 -9.1812 -9.1812 -9.1750 -9.1750 -9.1322 -9.1322 -9.1267 -9.1267 1.3829 1.3829 1.4157 1.4157 1.4933 1.4933 1.5331 1.5331 6.4390 6.4390 6.5406 6.5406 6.8627 6.8627 6.9819 6.9819 7.8200 7.8200 7.8884 7.8884 8.1471 8.1471 8.2241 8.2241 8.3190 8.3190 8.4009 8.4009 8.4831 8.4831 8.7139 8.7139 8.8994 8.8994 9.0305 9.0305 9.1246 9.1246 9.1860 9.1860 9.3599 9.3599 9.4706 9.4706 9.6251 9.6251 9.7336 9.7336 9.9020 9.9020 10.0382 10.0382 10.3012 10.3012 10.4458 10.4458 10.5399 10.5399 10.7449 10.7449 10.9639 10.9639 11.1834 11.1834 11.6319 11.6319 11.9478 11.9478 12.0986 12.0986 12.2582 12.2582 13.2171 13.2171 13.5696 13.5696 14.2350 14.2350 14.3155 14.3155 15.4457 15.4457 15.5554 15.5554 15.7208 15.7208 15.8269 15.8269 16.0540 16.0540 16.2512 16.2512 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7098 PWs) bands (ev): -29.9049 -29.9049 -29.9048 -29.9048 -29.5223 -29.5223 -29.5221 -29.5221 -10.9221 -10.9221 -10.9194 -10.9194 -10.5786 -10.5786 -10.5755 -10.5755 -9.5242 -9.5242 -9.5166 -9.5166 -9.4655 -9.4655 -9.4635 -9.4635 -9.1784 -9.1784 -9.1658 -9.1658 -9.1401 -9.1401 -9.1317 -9.1317 1.3860 1.3860 1.4178 1.4178 1.4839 1.4839 1.5298 1.5298 6.5762 6.5762 6.7366 6.7366 6.7779 6.7779 6.8921 6.8921 7.7782 7.7782 7.9792 7.9792 8.0343 8.0343 8.2458 8.2458 8.3541 8.3541 8.3924 8.3924 8.5264 8.5264 8.7489 8.7489 8.8578 8.8578 8.9688 8.9688 9.0629 9.0629 9.0974 9.0974 9.3052 9.3052 9.3624 9.3624 9.5572 9.5572 9.7113 9.7113 9.9117 9.9117 10.0374 10.0374 10.2276 10.2276 10.4839 10.4839 10.6332 10.6332 10.6682 10.6682 11.0262 11.0262 11.1726 11.1726 11.4050 11.4050 12.0250 12.0250 12.4228 12.4228 12.5875 12.5875 12.9150 12.9150 13.5542 13.5542 14.4728 14.4728 14.6558 14.6558 15.1144 15.1144 15.2610 15.2610 15.6445 15.6445 15.8921 15.8921 16.0425 16.0425 16.0882 16.0882 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0934 ( 7097 PWs) bands (ev): -29.9048 -29.9048 -29.9048 -29.9048 -29.5223 -29.5223 -29.5221 -29.5221 -10.9214 -10.9214 -10.9200 -10.9200 -10.5785 -10.5785 -10.5756 -10.5756 -9.5224 -9.5224 -9.5185 -9.5185 -9.4650 -9.4650 -9.4640 -9.4640 -9.1752 -9.1752 -9.1686 -9.1686 -9.1401 -9.1401 -9.1320 -9.1320 1.3863 1.3863 1.4175 1.4175 1.4840 1.4840 1.5297 1.5297 6.6036 6.6036 6.6734 6.6734 6.8298 6.8298 6.8762 6.8762 7.8043 7.8043 7.8820 7.8820 8.1264 8.1264 8.2457 8.2457 8.3407 8.3407 8.3865 8.3865 8.5333 8.5333 8.7159 8.7159 8.8825 8.8825 8.9393 8.9393 9.0810 9.0810 9.1182 9.1182 9.3030 9.3030 9.3474 9.3474 9.5702 9.5702 9.7011 9.7011 9.9481 9.9481 10.0117 10.0117 10.2569 10.2569 10.4207 10.4207 10.6306 10.6306 10.6630 10.6630 11.0433 11.0433 11.1703 11.1703 11.5912 11.5912 11.9975 11.9975 12.1750 12.1750 12.3990 12.3990 13.2794 13.2794 13.5755 13.5755 14.4452 14.4452 14.7680 14.7680 14.8752 14.8752 15.1767 15.1767 15.7024 15.7024 15.8684 15.8684 16.1058 16.1058 16.2575 16.2575 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 7104 PWs) bands (ev): -29.9044 -29.9044 -29.9043 -29.9043 -29.5218 -29.5218 -29.5216 -29.5216 -10.9245 -10.9245 -10.9219 -10.9219 -10.5814 -10.5814 -10.5777 -10.5777 -9.5232 -9.5232 -9.5156 -9.5156 -9.4738 -9.4738 -9.4720 -9.4720 -9.1770 -9.1770 -9.1649 -9.1649 -9.1497 -9.1497 -9.1399 -9.1399 1.4728 1.4728 1.5257 1.5257 1.5579 1.5579 1.6268 1.6268 6.6996 6.6996 6.7415 6.7415 6.8002 6.8002 6.8806 6.8806 7.9092 7.9092 7.9897 7.9897 8.0905 8.0905 8.1629 8.1629 8.2294 8.2294 8.3506 8.3506 8.6103 8.6103 8.7832 8.7832 8.8550 8.8550 8.9344 8.9344 8.9545 8.9545 9.0666 9.0666 9.2625 9.2625 9.3162 9.3162 9.4296 9.4296 9.5513 9.5513 9.8803 9.8803 9.9885 9.9885 10.2300 10.2300 10.3495 10.3495 10.4891 10.4891 10.5205 10.5205 10.7849 10.7849 10.8227 10.8227 11.6504 11.6504 11.8828 11.8828 12.5350 12.5350 12.7469 12.7469 13.0209 13.0209 13.3711 13.3711 14.4480 14.4480 14.8374 14.8374 14.9590 14.9590 15.4134 15.4134 15.5179 15.5179 15.7815 15.7815 16.0600 16.0600 16.1616 16.1616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9547 0.9547 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 = 0.2500 0.5774 0.0934 ( 7098 PWs) bands (ev): -29.9043 -29.9043 -29.9043 -29.9043 -29.5218 -29.5218 -29.5216 -29.5216 -10.9238 -10.9238 -10.9225 -10.9225 -10.5813 -10.5813 -10.5778 -10.5778 -9.5214 -9.5214 -9.5176 -9.5176 -9.4734 -9.4734 -9.4725 -9.4725 -9.1739 -9.1739 -9.1675 -9.1675 -9.1498 -9.1498 -9.1402 -9.1402 1.4760 1.4760 1.5156 1.5156 1.5672 1.5672 1.6245 1.6245 6.6999 6.6999 6.7327 6.7327 6.8258 6.8258 6.8644 6.8644 7.9303 7.9303 7.9729 7.9729 8.1078 8.1078 8.1486 8.1486 8.2333 8.2333 8.3195 8.3195 8.6206 8.6206 8.7534 8.7534 8.8488 8.8488 8.9133 8.9133 9.0118 9.0118 9.0900 9.0900 9.2645 9.2645 9.3016 9.3016 9.4443 9.4443 9.5464 9.5464 9.8724 9.8724 9.9832 9.9832 10.2271 10.2271 10.3586 10.3586 10.4657 10.4657 10.5226 10.5226 10.7915 10.7915 10.8166 10.8166 11.8159 11.8159 12.0218 12.0218 12.2288 12.2288 12.4001 12.4001 13.3567 13.3567 13.4994 13.4994 14.4280 14.4280 14.5830 14.5830 15.1868 15.1868 15.4405 15.4405 15.6053 15.6053 15.6842 15.6842 15.9339 15.9339 16.1889 16.1889 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0624 ev ! total energy = -677.60481702 Ry Harris-Foulkes estimate = -677.60481702 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -15.02806257 Ry hartree contribution = 79.14479162 Ry xc contribution = -213.37383065 Ry ewald contribution = -528.34758628 Ry smearing contrib. (-TS) = -0.00012914 Ry convergence has been achieved in 11 iterations Writing output data file YAsPt.save init_run : 4.91s CPU 5.15s WALL ( 1 calls) electrons : 137.70s CPU 141.99s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 4.05s WALL ( 1 calls) potinit : 0.09s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 119.51s CPU 120.79s WALL ( 12 calls) sum_band : 15.64s CPU 17.15s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.13s WALL ( 12 calls) newd : 2.41s CPU 4.01s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 500 calls) cegterg : 115.26s CPU 116.41s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.53s CPU 2.54s WALL ( 240 calls) addusdens : 1.88s CPU 3.30s WALL ( 12 calls) Called by *egterg: h_psi : 60.29s CPU 60.86s WALL ( 1255 calls) s_psi : 8.54s CPU 8.53s WALL ( 1255 calls) g_psi : 0.11s CPU 0.14s WALL ( 995 calls) cdiaghg : 34.85s CPU 35.45s WALL ( 1215 calls) cegterg:over : 5.78s CPU 5.65s WALL ( 995 calls) cegterg:upda : 4.49s CPU 4.46s WALL ( 995 calls) cegterg:last : 1.70s CPU 1.68s WALL ( 251 calls) cdiaghg:chol : 2.10s CPU 2.22s WALL ( 1215 calls) cdiaghg:inve : 1.67s CPU 1.72s WALL ( 1215 calls) cdiaghg:para : 2.95s CPU 3.02s WALL ( 2430 calls) Called by h_psi: h_psi:vloc : 45.08s CPU 45.69s WALL ( 1255 calls) h_psi:vnl : 15.00s CPU 14.96s WALL ( 1255 calls) add_vuspsi : 8.08s CPU 8.08s WALL ( 1255 calls) General routines calbec : 9.22s CPU 9.14s WALL ( 1495 calls) fft : 0.28s CPU 0.32s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 47.22s CPU 47.70s WALL ( 421736 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 14.57s CPU 14.95s WALL ( 422198 calls) PWSCF : 2m27.67s CPU 2m34.96s WALL This run was terminated on: 19:38:50 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=