Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53: 1 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 45 16 5 1695 374 65 Max 46 17 7 1702 391 67 Sum 1653 609 185 61219 13705 2355 bravais-lattice index = 14 lattice parameter (alat) = 5.7213 a.u. unit-cell volume = 224.6052 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 639.0000 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)= 5.721334 celldm(2)= 1.000000 celldm(3)= 1.199300 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.199300 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.833820 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Cd 12.00 112.41100 Cd( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1191171), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2382343), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.3573514), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0089286 k( 6) = ( 0.0000000 0.1250000 0.1191171), wk = 0.0178571 k( 7) = ( 0.0000000 0.1250000 0.2382343), wk = 0.0178571 k( 8) = ( 0.0000000 0.1250000 0.3573514), wk = 0.0178571 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 0.2500000 0.1191171), wk = 0.0178571 k( 11) = ( 0.0000000 0.2500000 0.2382343), wk = 0.0178571 k( 12) = ( 0.0000000 0.2500000 0.3573514), wk = 0.0178571 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0089286 k( 14) = ( 0.0000000 0.3750000 0.1191171), wk = 0.0178571 k( 15) = ( 0.0000000 0.3750000 0.2382343), wk = 0.0178571 k( 16) = ( 0.0000000 0.3750000 0.3573514), wk = 0.0178571 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0044643 k( 18) = ( 0.0000000 -0.5000000 0.1191171), wk = 0.0089286 k( 19) = ( 0.0000000 -0.5000000 0.2382343), wk = 0.0089286 k( 20) = ( 0.0000000 -0.5000000 0.3573514), wk = 0.0089286 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0089286 k( 22) = ( 0.1250000 0.1250000 0.1191171), wk = 0.0178571 k( 23) = ( 0.1250000 0.1250000 0.2382343), wk = 0.0178571 k( 24) = ( 0.1250000 0.1250000 0.3573514), wk = 0.0178571 k( 25) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.1250000 0.2500000 0.1191171), wk = 0.0357143 k( 27) = ( 0.1250000 0.2500000 0.2382343), wk = 0.0357143 k( 28) = ( 0.1250000 0.2500000 0.3573514), wk = 0.0357143 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0178571 k( 30) = ( 0.1250000 0.3750000 0.1191171), wk = 0.0357143 k( 31) = ( 0.1250000 0.3750000 0.2382343), wk = 0.0357143 k( 32) = ( 0.1250000 0.3750000 0.3573514), wk = 0.0357143 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0089286 k( 34) = ( 0.1250000 -0.5000000 0.1191171), wk = 0.0178571 k( 35) = ( 0.1250000 -0.5000000 0.2382343), wk = 0.0178571 k( 36) = ( 0.1250000 -0.5000000 0.3573514), wk = 0.0178571 k( 37) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0089286 k( 38) = ( 0.2500000 0.2500000 0.1191171), wk = 0.0178571 k( 39) = ( 0.2500000 0.2500000 0.2382343), wk = 0.0178571 k( 40) = ( 0.2500000 0.2500000 0.3573514), wk = 0.0178571 k( 41) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0178571 k( 42) = ( 0.2500000 0.3750000 0.1191171), wk = 0.0357143 k( 43) = ( 0.2500000 0.3750000 0.2382343), wk = 0.0357143 k( 44) = ( 0.2500000 0.3750000 0.3573514), wk = 0.0357143 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0089286 k( 46) = ( 0.2500000 -0.5000000 0.1191171), wk = 0.0178571 k( 47) = ( 0.2500000 -0.5000000 0.2382343), wk = 0.0178571 k( 48) = ( 0.2500000 -0.5000000 0.3573514), wk = 0.0178571 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0089286 k( 50) = ( 0.3750000 0.3750000 0.1191171), wk = 0.0178571 k( 51) = ( 0.3750000 0.3750000 0.2382343), wk = 0.0178571 k( 52) = ( 0.3750000 0.3750000 0.3573514), wk = 0.0178571 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0089286 k( 54) = ( 0.3750000 -0.5000000 0.1191171), wk = 0.0178571 k( 55) = ( 0.3750000 -0.5000000 0.2382343), wk = 0.0178571 k( 56) = ( 0.3750000 -0.5000000 0.3573514), wk = 0.0178571 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0022321 k( 58) = ( -0.5000000 -0.5000000 0.1191171), wk = 0.0044643 k( 59) = ( -0.5000000 -0.5000000 0.2382343), wk = 0.0044643 k( 60) = ( -0.5000000 -0.5000000 0.3573514), wk = 0.0044643 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0089286 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0178571 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0178571 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0178571 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0178571 k( 11) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0178571 k( 12) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0178571 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0089286 k( 14) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0178571 k( 15) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0178571 k( 16) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0178571 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0044643 k( 18) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0089286 k( 19) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0089286 k( 20) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0089286 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0089286 k( 22) = ( 0.1250000 0.1250000 0.1428571), wk = 0.0178571 k( 23) = ( 0.1250000 0.1250000 0.2857143), wk = 0.0178571 k( 24) = ( 0.1250000 0.1250000 0.4285714), wk = 0.0178571 k( 25) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.1250000 0.2500000 0.1428571), wk = 0.0357143 k( 27) = ( 0.1250000 0.2500000 0.2857143), wk = 0.0357143 k( 28) = ( 0.1250000 0.2500000 0.4285714), wk = 0.0357143 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0178571 k( 30) = ( 0.1250000 0.3750000 0.1428571), wk = 0.0357143 k( 31) = ( 0.1250000 0.3750000 0.2857143), wk = 0.0357143 k( 32) = ( 0.1250000 0.3750000 0.4285714), wk = 0.0357143 k( 33) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0089286 k( 34) = ( 0.1250000 -0.5000000 0.1428571), wk = 0.0178571 k( 35) = ( 0.1250000 -0.5000000 0.2857143), wk = 0.0178571 k( 36) = ( 0.1250000 -0.5000000 0.4285714), wk = 0.0178571 k( 37) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0089286 k( 38) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0178571 k( 39) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0178571 k( 40) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0178571 k( 41) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0178571 k( 42) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0357143 k( 43) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0357143 k( 44) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0357143 k( 45) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0089286 k( 46) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0178571 k( 47) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0178571 k( 48) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0178571 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0089286 k( 50) = ( 0.3750000 0.3750000 0.1428571), wk = 0.0178571 k( 51) = ( 0.3750000 0.3750000 0.2857143), wk = 0.0178571 k( 52) = ( 0.3750000 0.3750000 0.4285714), wk = 0.0178571 k( 53) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0089286 k( 54) = ( 0.3750000 -0.5000000 0.1428571), wk = 0.0178571 k( 55) = ( 0.3750000 -0.5000000 0.2857143), wk = 0.0178571 k( 56) = ( 0.3750000 -0.5000000 0.4285714), wk = 0.0178571 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0022321 k( 58) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0044643 k( 59) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0044643 k( 60) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0044643 Dense grid: 61219 G-vectors FFT dimensions: ( 48, 48, 60) Smooth grid: 13705 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 96, 38) NL pseudopotentials 0.05 Mb ( 48, 68) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1702) G-vector shells 0.01 Mb ( 787) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 96, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 29.99575, renormalised to 30.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.22E-04, avg # of iterations = 1.8 total cpu time spent up to now is 8.1 secs total energy = -359.78399029 Ry Harris-Foulkes estimate = -359.94845443 Ry estimated scf accuracy < 0.20355878 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.1 secs total energy = -359.74993237 Ry Harris-Foulkes estimate = -360.08088956 Ry estimated scf accuracy < 0.90451405 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.6 secs total energy = -359.90416826 Ry Harris-Foulkes estimate = -359.90534568 Ry estimated scf accuracy < 0.00256013 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 4.4 total cpu time spent up to now is 17.4 secs total energy = -359.90512983 Ry Harris-Foulkes estimate = -359.90523525 Ry estimated scf accuracy < 0.00020223 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-07, avg # of iterations = 2.4 total cpu time spent up to now is 20.0 secs total energy = -359.90517426 Ry Harris-Foulkes estimate = -359.90517704 Ry estimated scf accuracy < 0.00000581 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.1 total cpu time spent up to now is 22.4 secs total energy = -359.90517507 Ry Harris-Foulkes estimate = -359.90517517 Ry estimated scf accuracy < 0.00000033 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.6 total cpu time spent up to now is 25.7 secs total energy = -359.90517517 Ry Harris-Foulkes estimate = -359.90517518 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 28.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -67.7284 -67.7284 -36.5419 -36.5419 -32.0937 -32.0937 -32.0510 -32.0510 7.0426 7.0426 7.1869 7.1869 7.8975 7.8975 8.1593 8.1593 8.2364 8.2364 8.5826 8.5826 12.9579 12.9579 13.3512 13.3512 14.7078 14.7078 14.8229 14.8229 15.1438 15.1438 19.6578 19.6578 24.5439 24.5439 25.0076 25.0076 25.8394 25.8394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1191 ( 1705 PWs) bands (ev): -67.7284 -67.7284 -36.5423 -36.5423 -32.0950 -32.0950 -32.0510 -32.0510 7.0657 7.0657 7.2378 7.2378 8.0900 8.0900 8.2463 8.2463 8.2702 8.2702 8.5915 8.5915 12.9095 12.9095 13.2869 13.2869 14.5678 14.5678 14.7102 14.7102 15.0995 15.0995 18.2840 18.2840 25.0292 25.0292 25.5215 25.5215 27.6649 27.6649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2382 ( 1709 PWs) bands (ev): -67.7283 -67.7283 -36.5432 -36.5432 -32.0980 -32.0980 -32.0509 -32.0509 7.1185 7.1185 7.3516 7.3516 8.1699 8.1699 8.2694 8.2694 8.6119 8.6119 9.0737 9.0737 12.7991 12.7991 12.9695 12.9695 14.2607 14.2607 14.4466 14.4466 15.0320 15.0320 16.1693 16.1693 26.4201 26.4201 26.9242 26.9242 30.5494 30.6100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3574 ( 1704 PWs) bands (ev): -67.7282 -67.7282 -36.5439 -36.5439 -32.1003 -32.1003 -32.0508 -32.0508 7.1618 7.1618 7.4414 7.4414 8.2068 8.2068 8.2890 8.2890 8.6288 8.6288 10.3959 10.3959 11.9397 11.9397 12.7091 12.7091 14.0003 14.0003 14.2412 14.2412 14.9896 14.9896 15.0132 15.0132 28.3990 28.3990 28.9133 28.9133 30.2792 30.2792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 1692 PWs) bands (ev): -67.7277 -67.7277 -36.5444 -36.5444 -32.0954 -32.0954 -32.0565 -32.0565 7.1128 7.1128 7.2801 7.2801 8.1076 8.1076 8.1937 8.1937 8.2503 8.2503 8.5429 8.5429 13.0306 13.0306 13.3850 13.3850 14.4201 14.4201 14.7250 14.7250 14.9790 14.9790 20.3684 20.3684 22.9133 22.9133 25.3232 25.3232 25.9385 25.9385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1191 ( 1705 PWs) bands (ev): -67.7277 -67.7277 -36.5448 -36.5448 -32.0967 -32.0967 -32.0565 -32.0565 7.1326 7.1326 7.3263 7.3263 8.0828 8.0828 8.2199 8.2199 8.4836 8.4836 8.6080 8.6080 12.9950 12.9950 13.3318 13.3318 14.2811 14.2811 14.6195 14.6195 14.9781 14.9781 18.9124 18.9124 23.3448 23.3448 25.7817 25.7817 27.8008 27.8008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2382 ( 1709 PWs) bands (ev): -67.7276 -67.7276 -36.5456 -36.5456 -32.0995 -32.0995 -32.0563 -32.0563 7.1767 7.1767 7.4257 7.4257 8.1062 8.1062 8.2280 8.2280 8.5381 8.5381 9.3894 9.3894 12.8844 12.8844 13.0468 13.0468 14.0705 14.0705 14.4213 14.4213 14.9509 14.9509 16.6851 16.6851 24.4998 24.4998 27.0769 27.0769 29.8396 29.8396 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 0.3029 0.3029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3574 ( 1715 PWs) bands (ev): -67.7275 -67.7275 -36.5463 -36.5463 -32.1018 -32.1018 -32.0562 -32.0562 7.2121 7.2121 7.4998 7.4998 8.1408 8.1408 8.2376 8.2376 8.5417 8.5417 10.6350 10.6350 12.0604 12.0604 12.8796 12.8796 14.0680 14.0680 14.3155 14.3155 14.9196 14.9196 15.2055 15.2055 25.9941 25.9941 28.1561 28.1561 28.9449 28.9449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 1706 PWs) bands (ev): -67.7260 -67.7260 -36.5505 -36.5505 -32.1038 -32.1038 -32.0655 -32.0655 7.2243 7.2243 7.4736 7.4736 8.1074 8.1074 8.2178 8.2178 8.4781 8.4781 9.0766 9.0766 13.0673 13.0673 13.5274 13.5274 13.8516 13.8516 14.4884 14.4884 14.7557 14.7557 19.9865 19.9865 22.1080 22.1080 26.0337 26.0337 26.8045 26.8045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1191 ( 1703 PWs) bands (ev): -67.7260 -67.7260 -36.5508 -36.5508 -32.1048 -32.1048 -32.0655 -32.0655 7.2334 7.2334 7.4893 7.4893 8.0784 8.0784 8.2030 8.2030 8.4604 8.4604 9.3985 9.3985 13.0441 13.0441 13.5084 13.5084 13.7901 13.7901 14.4560 14.4560 14.7884 14.7884 19.9938 19.9938 20.6969 20.6969 27.1215 27.1216 28.1504 28.1504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2382 ( 1712 PWs) bands (ev): -67.7259 -67.7259 -36.5516 -36.5516 -32.1070 -32.1070 -32.0656 -32.0656 7.2499 7.2499 7.4951 7.4951 8.1002 8.1002 8.1765 8.1765 8.4338 8.4338 10.1820 10.1820 12.8971 12.8971 13.4455 13.4455 13.8179 13.8179 14.4365 14.4365 14.8084 14.8084 17.6808 17.6808 21.4980 21.4980 26.9429 26.9429 28.1581 28.1581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3574 ( 1711 PWs) bands (ev): -67.7258 -67.7258 -36.5522 -36.5522 -32.1089 -32.1089 -32.0657 -32.0657 7.2607 7.2607 7.4811 7.4811 8.1358 8.1358 8.1820 8.1820 8.4173 8.4173 11.0859 11.0859 12.5619 12.5619 13.3746 13.3746 14.2195 14.2195 14.4871 14.4871 14.7883 14.7883 15.6790 15.6790 22.8629 22.8629 24.9715 24.9715 29.6555 29.6555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 1720 PWs) bands (ev): -67.7243 -67.7243 -36.5566 -36.5566 -32.1178 -32.1178 -32.0687 -32.0687 7.3161 7.3161 7.5478 7.5478 8.1571 8.1571 8.1926 8.1926 8.4801 8.4801 10.4680 10.4680 13.0134 13.0134 13.2423 13.2423 13.6928 13.6928 14.1787 14.1787 14.6534 14.6534 17.6270 17.6270 24.3458 24.3458 26.3790 26.3790 28.9290 28.9291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1191 ( 1722 PWs) bands (ev): -67.7243 -67.7243 -36.5569 -36.5569 -32.1184 -32.1184 -32.0689 -32.0689 7.3110 7.3110 7.5048 7.5048 8.1424 8.1424 8.1872 8.1872 8.4542 8.4542 10.7482 10.7482 12.9180 12.9180 13.2159 13.2159 13.9461 13.9461 14.2548 14.2548 14.6857 14.6857 17.7538 17.7538 22.1864 22.1864 26.5956 26.5956 28.9113 28.9113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.2382 ( 1716 PWs) bands (ev): -67.7242 -67.7242 -36.5576 -36.5576 -32.1199 -32.1199 -32.0694 -32.0694 7.2923 7.2923 7.3888 7.3888 8.0951 8.0951 8.2091 8.2091 8.4515 8.4515 11.3013 11.3013 12.8949 12.8949 13.4884 13.4884 14.2172 14.2172 14.4399 14.4399 14.7415 14.7415 17.6500 17.6500 20.2466 20.2466 24.1638 24.1638 29.7400 29.7400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3574 ( 1700 PWs) bands (ev): -67.7241 -67.7241 -36.5581 -36.5581 -32.1211 -32.1211 -32.0698 -32.0698 7.2679 7.2679 7.2989 7.2989 8.0565 8.0565 8.1863 8.1863 8.5289 8.5289 11.5755 11.5755 13.1001 13.1001 14.2687 14.2687 14.4406 14.4406 14.6011 14.6011 14.7659 14.7659 16.1471 16.1471 20.5105 20.5105 22.1977 22.1977 30.4883 30.4883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1722 PWs) bands (ev): -67.7236 -67.7236 -36.5592 -36.5592 -32.1245 -32.1245 -32.0690 -32.0690 7.3512 7.3512 7.5425 7.5425 8.1478 8.1478 8.2323 8.2323 8.4990 8.4990 11.5991 11.5991 12.9823 12.9823 13.1205 13.1205 13.1275 13.1275 14.0451 14.0451 14.6164 14.6164 16.7675 16.7675 26.7392 26.7392 26.8909 26.8909 26.9731 26.9731 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1191 ( 1720 PWs) bands (ev): -67.7236 -67.7236 -36.5595 -36.5595 -32.1250 -32.1250 -32.0693 -32.0693 7.3397 7.3397 7.4803 7.4803 8.1177 8.1177 8.2399 8.2399 8.4713 8.4713 11.9613 11.9613 12.4581 12.4581 13.1162 13.1162 13.9197 13.9197 14.1506 14.1506 14.6558 14.6558 16.7153 16.7153 24.0188 24.0188 24.4545 24.4545 29.9714 29.9714 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 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2382 ( 1724 PWs) bands (ev): -67.7235 -67.7235 -36.5601 -36.5601 -32.1262 -32.1262 -32.0700 -32.0700 7.3041 7.3041 7.3294 7.3294 8.0548 8.0548 8.2259 8.2259 8.5037 8.5037 12.0429 12.0429 12.8279 12.8279 13.4200 13.4200 14.3352 14.3352 14.7062 14.7062 14.8966 14.8966 16.4672 16.4672 21.6188 21.6188 21.9917 21.9917 31.0477 31.0478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3574 ( 1712 PWs) bands (ev): -67.7234 -67.7234 -36.5605 -36.5605 -32.1273 -32.1273 -32.0704 -32.0704 7.2039 7.2039 7.2772 7.2772 8.0045 8.0045 8.1713 8.1713 8.6119 8.6119 11.8509 11.8509 13.2702 13.2702 14.4341 14.4341 14.5101 14.5101 14.8099 14.8099 15.6372 15.6372 15.7545 15.7545 20.0518 20.0518 20.5293 20.5293 30.6932 30.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 1700 PWs) bands (ev): -67.7270 -67.7270 -36.5469 -36.5469 -32.0963 -32.0963 -32.0628 -32.0628 7.2136 7.2136 7.3289 7.3289 8.1190 8.1190 8.1618 8.1618 8.3874 8.3874 8.6236 8.6236 13.1441 13.1441 13.4022 13.4022 14.2258 14.2258 14.6426 14.6426 14.8359 14.8359 20.9601 20.9601 23.2163 23.2163 23.5224 23.5224 26.0540 26.0540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1191 ( 1710 PWs) bands (ev): -67.7270 -67.7270 -36.5472 -36.5472 -32.0975 -32.0975 -32.0627 -32.0627 7.2293 7.2293 7.3741 7.3741 8.1013 8.1013 8.1671 8.1671 8.4294 8.4294 8.8700 8.8700 13.1207 13.1207 13.3547 13.3547 14.1462 14.1462 14.5568 14.5568 14.8004 14.8004 19.4346 19.4346 23.6103 23.6103 23.9320 23.9320 27.9352 27.9352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2382 ( 1711 PWs) bands (ev): -67.7269 -67.7269 -36.5480 -36.5480 -32.1003 -32.1003 -32.0625 -32.0625 7.2639 7.2639 7.4649 7.4649 8.0934 8.0934 8.1858 8.1858 8.4514 8.4514 9.6442 9.6442 13.0224 13.0224 13.1020 13.1020 14.0772 14.0772 14.3189 14.3189 14.7951 14.7951 17.1575 17.1575 24.6693 24.6693 24.9971 24.9971 30.0566 30.0567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3574 ( 1719 PWs) bands (ev): -67.7268 -67.7268 -36.5487 -36.5487 -32.1025 -32.1025 -32.0624 -32.0624 7.2913 7.2913 7.5257 7.5257 8.1030 8.1030 8.2084 8.2084 8.4533 8.4533 10.7929 10.7929 12.2296 12.2296 13.0438 13.0438 13.9590 13.9590 14.4646 14.4646 14.8168 14.8168 15.5268 15.5268 26.0347 26.0347 26.3978 26.3978 28.1288 28.1288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 1727 PWs) bands (ev): -67.7254 -67.7254 -36.5529 -36.5529 -32.1029 -32.1029 -32.0734 -32.0734 7.3329 7.3329 7.4801 7.4801 8.0984 8.0984 8.1273 8.1273 8.3725 8.3725 9.4233 9.4233 13.2418 13.2418 13.5386 13.5386 13.8475 13.8475 14.3905 14.3905 14.6800 14.6800 20.3378 20.3378 22.5167 22.5167 24.5482 24.5482 26.2243 26.2243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1191 ( 1716 PWs) bands (ev): -67.7253 -67.7253 -36.5532 -36.5532 -32.1039 -32.1039 -32.0734 -32.0734 7.3450 7.3450 7.4959 7.4959 8.0779 8.0779 8.1480 8.1480 8.3531 8.3531 9.6748 9.6748 13.2177 13.2177 13.5470 13.5470 13.8313 13.8313 14.3951 14.3951 14.6252 14.6252 20.4635 20.4635 20.9328 20.9328 24.9031 24.9031 28.2843 28.2843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2382 ( 1712 PWs) bands (ev): -67.7252 -67.7252 -36.5540 -36.5540 -32.1062 -32.1062 -32.0734 -32.0734 7.3629 7.3629 7.5066 7.5066 8.0817 8.0817 8.1680 8.1680 8.3394 8.3394 10.3443 10.3443 13.0716 13.0716 13.5263 13.5263 13.8687 13.8687 14.3944 14.3944 14.6242 14.6242 18.1351 18.1351 21.7514 21.7514 25.7209 25.7209 27.1663 27.1663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3574 ( 1718 PWs) bands (ev): -67.7251 -67.7251 -36.5546 -36.5546 -32.1081 -32.1081 -32.0734 -32.0734 7.3701 7.3701 7.4959 7.4959 8.0806 8.0806 8.2012 8.2012 8.3500 8.3500 11.1468 11.1468 12.7295 12.7295 13.4881 13.4881 13.8902 13.8902 14.4996 14.4996 14.9768 14.9768 16.1646 16.1646 23.0549 23.0549 25.1952 25.1952 26.8471 26.8471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 1724 PWs) bands (ev): -67.7236 -67.7236 -36.5590 -36.5590 -32.1166 -32.1166 -32.0766 -32.0766 7.4010 7.4010 7.5231 7.5231 8.0695 8.0695 8.1800 8.1800 8.3576 8.3576 10.7902 10.7902 13.2090 13.2090 13.3509 13.3509 13.5681 13.5681 14.3918 14.3918 14.6151 14.6151 17.8329 17.8329 24.6020 24.6020 26.0386 26.0386 26.7320 26.7320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1191 ( 1727 PWs) bands (ev): -67.7236 -67.7236 -36.5593 -36.5593 -32.1173 -32.1173 -32.0769 -32.0769 7.3983 7.3983 7.4955 7.4955 8.0608 8.0608 8.1918 8.1918 8.3514 8.3514 10.9825 10.9825 13.1081 13.1081 13.3895 13.3895 13.6684 13.6684 14.4849 14.4849 14.6913 14.6913 18.0373 18.0373 22.3783 22.3783 26.4517 26.4517 26.8364 26.8364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.2382 ( 1720 PWs) bands (ev): -67.7235 -67.7235 -36.5599 -36.5599 -32.1187 -32.1187 -32.0775 -32.0775 7.3724 7.3724 7.4278 7.4278 8.0487 8.0487 8.1758 8.1758 8.4163 8.4163 11.3850 11.3850 13.0513 13.0513 13.5894 13.5894 13.8155 13.8155 14.6082 14.6082 14.9425 14.9425 18.2020 18.2020 20.3234 20.3234 24.3387 24.3387 27.0447 27.0447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3574 ( 1712 PWs) bands (ev): -67.7234 -67.7234 -36.5605 -36.5605 -32.1200 -32.1200 -32.0779 -32.0779 7.3211 7.3211 7.3924 7.3924 8.0322 8.0322 8.1388 8.1388 8.5258 8.5258 11.6273 11.6273 13.2181 13.2181 13.7942 13.7942 13.9073 13.9073 14.7488 14.7488 15.5181 15.5181 16.8644 16.8644 20.5998 20.5998 22.3763 22.3763 27.8241 27.8241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 1730 PWs) bands (ev): -67.7229 -67.7229 -36.5615 -36.5615 -32.1235 -32.1235 -32.0767 -32.0767 7.4268 7.4268 7.5023 7.5023 8.0436 8.0436 8.2372 8.2372 8.3653 8.3653 12.0058 12.0058 12.8078 12.8078 13.1975 13.1975 13.3476 13.3476 14.4510 14.4510 14.6178 14.6178 16.7842 16.7842 26.8807 26.8807 26.9808 26.9808 27.1570 27.1570 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1191 ( 1728 PWs) bands (ev): -67.7229 -67.7229 -36.5618 -36.5618 -32.1240 -32.1240 -32.0770 -32.0770 7.4066 7.4066 7.4719 7.4719 8.0325 8.0325 8.2297 8.2297 8.3811 8.3811 12.2753 12.2753 12.5104 12.5104 13.2906 13.2906 13.4674 13.4674 14.5826 14.5826 14.9575 14.9575 16.7846 16.7846 24.1238 24.1238 24.6476 24.6476 28.0512 28.0513 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2382 ( 1730 PWs) bands (ev): -67.7228 -67.7228 -36.5624 -36.5624 -32.1252 -32.1252 -32.0778 -32.0778 7.3243 7.3243 7.4209 7.4209 8.0083 8.0083 8.1822 8.1822 8.4860 8.4860 12.1223 12.1223 12.9441 12.9441 13.5094 13.5094 13.6599 13.6599 14.7118 14.7118 15.8354 15.8354 16.7328 16.7328 21.7164 21.7164 22.1642 22.1642 28.3513 28.3513 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 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.3574 ( 1716 PWs) bands (ev): -67.7227 -67.7227 -36.5629 -36.5629 -32.1262 -32.1262 -32.0784 -32.0784 7.2453 7.2453 7.3861 7.3861 7.9833 7.9833 8.1298 8.1298 8.6151 8.6151 11.9182 11.9182 13.4372 13.4372 13.7838 13.7838 13.8447 13.8447 14.9803 14.9803 16.5075 16.5075 16.7047 16.7047 20.0740 20.0740 20.6096 20.6096 28.8953 28.8953 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 0.0928 0.0928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 1720 PWs) bands (ev): -67.7237 -67.7237 -36.5587 -36.5587 -32.1021 -32.1021 -32.0908 -32.0908 7.4236 7.4236 7.5140 7.5140 8.0373 8.0373 8.1141 8.1141 8.2268 8.2268 10.2854 10.2854 13.5274 13.5274 13.6169 13.6169 13.8756 13.8756 14.2444 14.2444 14.5715 14.5715 20.5855 20.5855 22.1961 22.1961 23.6878 23.6878 26.3646 26.3646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1191 ( 1720 PWs) bands (ev): -67.7236 -67.7236 -36.5591 -36.5591 -32.1033 -32.1033 -32.0906 -32.0906 7.4423 7.4423 7.5237 7.5237 8.0607 8.0607 8.1311 8.1311 8.2091 8.2091 10.4247 10.4247 13.4514 13.4514 13.7159 13.7159 13.8984 13.8984 14.3273 14.3273 14.4465 14.4465 21.0372 21.0372 21.6411 21.6411 22.4075 22.4075 28.5979 28.5979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2382 ( 1719 PWs) bands (ev): -67.7235 -67.7235 -36.5598 -36.5598 -32.1058 -32.1058 -32.0903 -32.0903 7.4675 7.4675 7.5225 7.5225 8.0872 8.0872 8.1414 8.1414 8.2583 8.2583 10.8381 10.8381 13.2628 13.2628 13.6678 13.6678 13.9956 13.9956 14.2656 14.2656 14.7677 14.7677 19.1309 19.1309 22.2530 22.2530 22.8343 22.8343 27.5208 27.5209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3574 ( 1722 PWs) bands (ev): -67.7234 -67.7234 -36.5604 -36.5604 -32.1079 -32.1079 -32.0901 -32.0901 7.4635 7.4635 7.5150 7.5150 8.0793 8.0793 8.1488 8.1488 8.3519 8.3519 11.3656 11.3656 12.9421 12.9421 13.5025 13.5025 13.9547 13.9547 14.3995 14.3995 15.6362 15.6362 17.0884 17.0884 23.5017 23.5017 23.8320 23.8320 25.7209 25.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 1734 PWs) bands (ev): -67.7220 -67.7220 -36.5646 -36.5646 -32.1143 -32.1143 -32.0951 -32.0951 7.3772 7.3772 7.4573 7.4573 7.9667 7.9667 8.1353 8.1353 8.3148 8.3148 11.5146 11.5146 13.3854 13.3854 13.6795 13.6795 13.8974 13.8974 14.5187 14.5187 14.6739 14.6739 18.2988 18.2988 23.2252 23.2252 25.3653 25.3653 26.6650 26.6650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1191 ( 1728 PWs) bands (ev): -67.7219 -67.7219 -36.5650 -36.5650 -32.1148 -32.1148 -32.0956 -32.0956 7.3723 7.3723 7.4819 7.4819 7.9758 7.9758 8.1638 8.1638 8.3275 8.3275 11.5377 11.5377 13.2888 13.2888 13.6598 13.6598 13.8936 13.8936 14.4969 14.4969 14.9761 14.9761 18.6784 18.6784 22.8331 22.8331 23.6306 23.6306 27.1311 27.1311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.2382 ( 1724 PWs) bands (ev): -67.7218 -67.7218 -36.5657 -36.5657 -32.1161 -32.1161 -32.0965 -32.0965 7.3723 7.3723 7.4964 7.4964 7.9787 7.9787 8.2217 8.2217 8.4094 8.4094 11.6408 11.6408 13.0794 13.0794 13.4291 13.4291 14.0893 14.0893 14.6416 14.6416 15.6191 15.6191 19.4486 19.4486 20.6389 20.6389 23.8966 23.8966 24.9280 24.9280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3574 ( 1720 PWs) bands (ev): -67.7217 -67.7217 -36.5662 -36.5662 -32.1173 -32.1173 -32.0971 -32.0971 7.3786 7.3786 7.4800 7.4800 7.9760 7.9760 8.2311 8.2311 8.5383 8.5383 11.7882 11.7882 12.9130 12.9130 13.2528 13.2528 14.2138 14.2138 14.8073 14.8073 16.6669 16.6669 18.1984 18.1984 20.9762 20.9762 22.9314 22.9314 24.8198 24.8198 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 0.6231 0.6231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 1732 PWs) bands (ev): -67.7213 -67.7213 -36.5671 -36.5671 -32.1218 -32.1218 -32.0944 -32.0944 7.3375 7.3375 7.4221 7.4221 7.9295 7.9295 8.1264 8.1264 8.4076 8.4076 12.4688 12.4688 13.0215 13.0215 13.7024 13.7024 13.8609 13.8609 14.5058 14.5058 15.2726 15.2726 16.8127 16.8127 24.8850 24.8850 25.3844 25.3844 27.0564 27.0564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1191 ( 1730 PWs) bands (ev): -67.7212 -67.7212 -36.5674 -36.5674 -32.1222 -32.1222 -32.0950 -32.0950 7.3193 7.3193 7.4550 7.4550 7.9345 7.9345 8.1649 8.1649 8.4239 8.4239 12.4373 12.4373 12.9960 12.9960 13.3798 13.3798 13.9057 13.9057 14.5967 14.5967 15.9168 15.9168 16.9727 16.9727 24.2704 24.2704 25.0241 25.0241 25.2901 25.2901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2382 ( 1722 PWs) bands (ev): -67.7211 -67.7211 -36.5681 -36.5681 -32.1232 -32.1232 -32.0962 -32.0962 7.3091 7.3091 7.4758 7.4758 7.9374 7.9374 8.2379 8.2379 8.5081 8.5081 12.2802 12.2802 12.9330 12.9330 13.0915 13.0915 14.1006 14.1006 14.8282 14.8282 17.0799 17.0799 17.4198 17.4198 22.0491 22.0491 22.7352 22.7352 25.4491 25.4491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.3574 ( 1714 PWs) bands (ev): -67.7210 -67.7210 -36.5687 -36.5687 -32.1241 -32.1241 -32.0971 -32.0971 7.3196 7.3196 7.4576 7.4576 7.9369 7.9369 8.2540 8.2540 8.6413 8.6413 12.1001 12.1001 12.8823 12.8823 13.0744 13.0744 14.2459 14.2459 15.0724 15.0724 18.0125 18.0125 18.3028 18.3028 20.2596 20.2596 20.9393 20.9393 25.9537 25.9537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 1724 PWs) bands (ev): -67.7203 -67.7203 -36.5704 -36.5704 -32.1180 -32.1180 -32.1075 -32.1075 7.1890 7.1890 7.3674 7.3674 7.8346 7.8346 8.0410 8.0410 8.6195 8.6195 12.1438 12.1438 13.7108 13.7108 14.0426 14.0426 14.4123 14.4123 14.6871 14.6871 14.9601 14.9601 18.0978 18.0978 21.7283 21.7283 24.8456 24.8456 26.3691 26.3691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1191 ( 1730 PWs) bands (ev): -67.7202 -67.7202 -36.5707 -36.5707 -32.1179 -32.1179 -32.1086 -32.1086 7.2143 7.2143 7.3954 7.3954 7.8420 7.8420 8.1260 8.1260 8.6195 8.6195 12.1086 12.1086 13.2927 13.2927 13.8647 13.8647 14.2444 14.2444 14.9094 14.9094 15.5557 15.5557 18.6945 18.6945 21.7101 21.7101 24.1403 24.1403 24.9660 24.9660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.2382 ( 1726 PWs) bands (ev): -67.7201 -67.7201 -36.5715 -36.5715 -32.1177 -32.1177 -32.1112 -32.1112 7.2759 7.2759 7.4367 7.4367 7.8585 7.8585 8.3450 8.3450 8.6182 8.6182 12.0467 12.0467 12.8346 12.8346 13.2373 13.2373 14.5045 14.5045 15.0276 15.0276 16.6767 16.6767 20.1214 20.1214 21.4225 21.4225 22.0342 22.0342 25.1537 25.1538 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 0.4459 0.4459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3574 ( 1722 PWs) bands (ev): -67.7200 -67.7200 -36.5721 -36.5721 -32.1175 -32.1175 -32.1133 -32.1133 7.3377 7.3377 7.4443 7.4443 7.8725 7.8725 8.5435 8.5435 8.6167 8.6167 12.0642 12.0642 12.5352 12.5352 12.8604 12.8604 14.7367 14.7367 15.0678 15.0678 18.0092 18.0092 19.6446 19.6446 21.7978 21.7978 21.9747 21.9747 24.0207 24.0208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 1728 PWs) bands (ev): -67.7196 -67.7196 -36.5728 -36.5728 -32.1246 -32.1246 -32.1076 -32.1076 7.1030 7.1030 7.3251 7.3251 7.7690 7.7690 8.0206 8.0206 8.7605 8.7605 12.3539 12.3539 13.9165 13.9165 14.2399 14.2399 14.3813 14.3813 14.8367 14.8367 16.0689 16.0689 16.7554 16.7554 22.4290 22.4290 23.0268 23.0268 27.0452 27.0453 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1191 ( 1722 PWs) bands (ev): -67.7195 -67.7195 -36.5731 -36.5731 -32.1245 -32.1245 -32.1087 -32.1087 7.1360 7.1360 7.3549 7.3549 7.7827 7.7827 8.1158 8.1158 8.7613 8.7613 12.3373 12.3373 13.5127 13.5127 13.6800 13.6800 14.3502 14.3502 15.1268 15.1268 16.8749 16.8749 17.2373 17.2373 22.3501 22.3501 23.1583 23.1583 25.4139 25.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.2382 ( 1714 PWs) bands (ev): -67.7194 -67.7194 -36.5739 -36.5739 -32.1246 -32.1246 -32.1111 -32.1111 7.2144 7.2144 7.4066 7.4066 7.8158 7.8158 8.3546 8.3546 8.7645 8.7645 12.2911 12.2911 12.8592 12.8592 13.0000 13.0000 14.5692 14.5692 15.3025 15.3025 18.2943 18.2943 18.3817 18.3817 21.9540 21.9540 23.5898 23.5898 23.8279 23.8279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.3574 ( 1716 PWs) bands (ev): -67.7193 -67.7193 -36.5745 -36.5745 -32.1247 -32.1247 -32.1129 -32.1129 7.2868 7.2868 7.4307 7.4307 7.8438 7.8438 8.5637 8.5637 8.7759 8.7759 12.2675 12.2675 12.4325 12.4325 12.6429 12.6429 14.7858 14.7858 15.3683 15.3683 19.6741 19.6741 19.7409 19.7409 21.0121 21.0121 21.8032 21.8032 23.5132 23.5132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1740 PWs) bands (ev): -67.7189 -67.7189 -36.5751 -36.5751 -32.1291 -32.1291 -32.1096 -32.1096 7.0044 7.0044 7.2775 7.2775 7.6959 7.6959 7.9910 7.9910 8.9245 8.9245 12.3574 12.3574 14.1155 14.1155 14.4117 14.4117 14.4825 14.4825 15.6683 15.6683 16.4808 16.4808 16.5548 16.5548 21.3593 21.3593 21.9895 21.9895 27.0318 27.0318 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1191 ( 1740 PWs) bands (ev): -67.7188 -67.7188 -36.5755 -36.5755 -32.1290 -32.1290 -32.1108 -32.1108 7.0508 7.0508 7.3098 7.3098 7.7176 7.7176 8.0964 8.0964 8.9274 8.9274 12.3293 12.3293 13.6717 13.6717 13.7937 13.7937 14.4425 14.4425 15.6614 15.6614 17.4140 17.4140 17.4383 17.4383 21.2266 21.2266 22.0268 22.0268 26.1898 26.1899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2382 ( 1712 PWs) bands (ev): -67.7187 -67.7187 -36.5763 -36.5763 -32.1289 -32.1289 -32.1134 -32.1134 7.1541 7.1541 7.3764 7.3764 7.7707 7.7707 8.3635 8.3635 8.9345 8.9345 12.2498 12.2498 12.9080 12.9080 12.9833 12.9833 14.6585 14.6585 15.6635 15.6635 19.1407 19.1407 19.1502 19.1502 20.8707 20.8707 22.1829 22.1829 24.9243 24.9243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3574 ( 1724 PWs) bands (ev): -67.7186 -67.7186 -36.5769 -36.5769 -32.1288 -32.1288 -32.1156 -32.1156 7.2357 7.2357 7.4269 7.4269 7.8180 7.8180 8.6113 8.6113 8.9408 8.9408 12.1618 12.1618 12.4555 12.4555 12.5223 12.5223 14.8764 14.8764 15.6669 15.6669 20.5184 20.5184 21.1151 21.1151 21.1587 21.1587 22.5301 22.5301 23.2851 23.2853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6737 ev ! total energy = -359.90517517 Ry Harris-Foulkes estimate = -359.90517517 Ry estimated scf accuracy < 2.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -108.50571633 Ry hartree contribution = 77.67844920 Ry xc contribution = -53.87317552 Ry ewald contribution = -275.20462146 Ry smearing contrib. (-TS) = -0.00011107 Ry convergence has been achieved in 8 iterations Writing output data file CdPd.save init_run : 0.81s CPU 0.94s WALL ( 1 calls) electrons : 22.14s CPU 25.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.62s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.15s CPU 20.86s WALL ( 9 calls) sum_band : 3.50s CPU 3.55s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.48s CPU 0.50s WALL ( 9 calls) mix_rho : 0.00s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 1140 calls) cegterg : 17.55s CPU 18.12s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.08s WALL ( 540 calls) addusdens : 0.41s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 9.18s CPU 9.65s WALL ( 2138 calls) s_psi : 0.44s CPU 0.47s WALL ( 2138 calls) g_psi : 0.02s CPU 0.02s WALL ( 1538 calls) cdiaghg : 7.06s CPU 7.09s WALL ( 2018 calls) cegterg:over : 0.45s CPU 0.49s WALL ( 1538 calls) cegterg:upda : 0.28s CPU 0.31s WALL ( 1538 calls) cegterg:last : 0.11s CPU 0.15s WALL ( 540 calls) cdiaghg:chol : 0.34s CPU 0.37s WALL ( 2018 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 2018 calls) cdiaghg:para : 0.40s CPU 0.42s WALL ( 4036 calls) Called by h_psi: h_psi:vloc : 8.02s CPU 8.48s WALL ( 2138 calls) h_psi:vnl : 1.14s CPU 1.16s WALL ( 2138 calls) add_vuspsi : 0.59s CPU 0.64s WALL ( 2138 calls) General routines calbec : 0.68s CPU 0.68s WALL ( 2678 calls) fft : 0.08s CPU 0.10s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 8.78s CPU 9.28s WALL ( 258808 calls) interpolate : 0.03s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 5.12s CPU 5.54s WALL ( 259153 calls) PWSCF : 26.06s CPU 36.25s WALL This run was terminated on: 16:53:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=