Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:53:12 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 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 33 25 7 1259 821 131 Max 34 26 8 1268 836 136 Sum 1201 917 277 45425 29821 4791 bravais-lattice index = 14 lattice parameter (alat) = 5.2837 a.u. unit-cell volume = 211.2451 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 545.0000 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)= 5.283674 celldm(2)= 1.000000 celldm(3)= 1.432117 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 1.432117 ) 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 0.698267 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 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 H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 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 = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1163778), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.2327556), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.3491334), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1163778), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2327556), wk = 0.0164609 k( 8) = ( 0.0000000 0.1111111 -0.3491334), wk = 0.0082305 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.2222222 0.1163778), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.2327556), wk = 0.0164609 k( 12) = ( 0.0000000 0.2222222 -0.3491334), wk = 0.0082305 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305 k( 14) = ( 0.0000000 0.3333333 0.1163778), wk = 0.0164609 k( 15) = ( 0.0000000 0.3333333 0.2327556), wk = 0.0164609 k( 16) = ( 0.0000000 0.3333333 -0.3491334), wk = 0.0082305 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0082305 k( 18) = ( 0.0000000 0.4444444 0.1163778), wk = 0.0164609 k( 19) = ( 0.0000000 0.4444444 0.2327556), wk = 0.0164609 k( 20) = ( 0.0000000 0.4444444 -0.3491334), wk = 0.0082305 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 0.1111111 0.1163778), wk = 0.0164609 k( 23) = ( 0.1111111 0.1111111 0.2327556), wk = 0.0164609 k( 24) = ( 0.1111111 0.1111111 -0.3491334), wk = 0.0082305 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0164609 k( 26) = ( 0.1111111 0.2222222 0.1163778), wk = 0.0329218 k( 27) = ( 0.1111111 0.2222222 0.2327556), wk = 0.0329218 k( 28) = ( 0.1111111 0.2222222 -0.3491334), wk = 0.0164609 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0164609 k( 30) = ( 0.1111111 0.3333333 0.1163778), wk = 0.0329218 k( 31) = ( 0.1111111 0.3333333 0.2327556), wk = 0.0329218 k( 32) = ( 0.1111111 0.3333333 -0.3491334), wk = 0.0164609 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0164609 k( 34) = ( 0.1111111 0.4444444 0.1163778), wk = 0.0329218 k( 35) = ( 0.1111111 0.4444444 0.2327556), wk = 0.0329218 k( 36) = ( 0.1111111 0.4444444 -0.3491334), wk = 0.0164609 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0082305 k( 38) = ( 0.2222222 0.2222222 0.1163778), wk = 0.0164609 k( 39) = ( 0.2222222 0.2222222 0.2327556), wk = 0.0164609 k( 40) = ( 0.2222222 0.2222222 -0.3491334), wk = 0.0082305 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0164609 k( 42) = ( 0.2222222 0.3333333 0.1163778), wk = 0.0329218 k( 43) = ( 0.2222222 0.3333333 0.2327556), wk = 0.0329218 k( 44) = ( 0.2222222 0.3333333 -0.3491334), wk = 0.0164609 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0164609 k( 46) = ( 0.2222222 0.4444444 0.1163778), wk = 0.0329218 k( 47) = ( 0.2222222 0.4444444 0.2327556), wk = 0.0329218 k( 48) = ( 0.2222222 0.4444444 -0.3491334), wk = 0.0164609 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 50) = ( 0.3333333 0.3333333 0.1163778), wk = 0.0164609 k( 51) = ( 0.3333333 0.3333333 0.2327556), wk = 0.0164609 k( 52) = ( 0.3333333 0.3333333 -0.3491334), wk = 0.0082305 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0164609 k( 54) = ( 0.3333333 0.4444444 0.1163778), wk = 0.0329218 k( 55) = ( 0.3333333 0.4444444 0.2327556), wk = 0.0329218 k( 56) = ( 0.3333333 0.4444444 -0.3491334), wk = 0.0164609 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0082305 k( 58) = ( 0.4444444 0.4444444 0.1163778), wk = 0.0164609 k( 59) = ( 0.4444444 0.4444444 0.2327556), wk = 0.0164609 k( 60) = ( 0.4444444 0.4444444 -0.3491334), wk = 0.0082305 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020576 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0041152 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0041152 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020576 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1666667), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0164609 k( 8) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0082305 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.2222222 0.1666667), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0164609 k( 12) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0082305 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305 k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0164609 k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 16) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0082305 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0082305 k( 18) = ( 0.0000000 0.4444444 0.1666667), wk = 0.0164609 k( 19) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0164609 k( 20) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0082305 k( 21) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 0.1111111 0.1666667), wk = 0.0164609 k( 23) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0164609 k( 24) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0082305 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0164609 k( 26) = ( 0.1111111 0.2222222 0.1666667), wk = 0.0329218 k( 27) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0164609 k( 29) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609 k( 30) = ( 0.1111111 0.3333333 0.1666667), wk = 0.0329218 k( 31) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 32) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0164609 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0164609 k( 34) = ( 0.1111111 0.4444444 0.1666667), wk = 0.0329218 k( 35) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0329218 k( 36) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0164609 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0082305 k( 38) = ( 0.2222222 0.2222222 0.1666667), wk = 0.0164609 k( 39) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0164609 k( 40) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0082305 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0164609 k( 42) = ( 0.2222222 0.3333333 0.1666667), wk = 0.0329218 k( 43) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 44) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0164609 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0164609 k( 46) = ( 0.2222222 0.4444444 0.1666667), wk = 0.0329218 k( 47) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0329218 k( 48) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0164609 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0164609 k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0082305 k( 53) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0164609 k( 54) = ( 0.3333333 0.4444444 0.1666667), wk = 0.0329218 k( 55) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0329218 k( 56) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0164609 k( 57) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0082305 k( 58) = ( 0.4444444 0.4444444 0.1666667), wk = 0.0164609 k( 59) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0082305 Dense grid: 45425 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 29821 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 228, 30) NL pseudopotentials 0.09 Mb ( 114, 50) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1268) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 228, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.05 Mb ( 50, 2, 30) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 21.99500, renormalised to 22.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 28.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 1.3 total cpu time spent up to now is 7.3 secs total energy = -275.55168251 Ry Harris-Foulkes estimate = -275.62959236 Ry estimated scf accuracy < 0.10385509 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 2.5 total cpu time spent up to now is 10.1 secs total energy = -275.53595440 Ry Harris-Foulkes estimate = -275.66791656 Ry estimated scf accuracy < 0.34837225 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 2.1 total cpu time spent up to now is 12.5 secs total energy = -275.60204303 Ry Harris-Foulkes estimate = -275.60356580 Ry estimated scf accuracy < 0.00422838 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 2.2 total cpu time spent up to now is 14.9 secs total energy = -275.60264811 Ry Harris-Foulkes estimate = -275.60268356 Ry estimated scf accuracy < 0.00008947 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.07E-07, avg # of iterations = 3.2 total cpu time spent up to now is 17.7 secs total energy = -275.60267550 Ry Harris-Foulkes estimate = -275.60267657 Ry estimated scf accuracy < 0.00000191 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-09, avg # of iterations = 2.3 total cpu time spent up to now is 20.3 secs total energy = -275.60267578 Ry Harris-Foulkes estimate = -275.60267581 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-10, avg # of iterations = 3.2 total cpu time spent up to now is 22.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3721 PWs) bands (ev): -73.6051 -73.6051 -42.3766 -42.3766 -37.8993 -37.8993 -37.8919 -37.8919 -34.9330 -34.9330 1.9431 1.9431 6.3209 6.3209 6.8488 6.8488 8.9855 8.9855 9.1282 9.1282 9.5459 9.5459 12.3117 12.3117 16.2029 16.2029 21.2370 21.2370 21.3976 21.3976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1164 ( 3717 PWs) bands (ev): -73.6051 -73.6051 -42.3767 -42.3767 -37.8992 -37.8992 -37.8926 -37.8926 -34.9324 -34.9324 1.9708 1.9708 6.3282 6.3282 7.0315 7.0315 8.9565 8.9565 9.1029 9.1029 9.5427 9.5427 11.4372 11.4372 17.3258 17.3258 21.6033 21.6033 21.7662 21.7662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2328 ( 3732 PWs) bands (ev): -73.6051 -73.6051 -42.3770 -42.3770 -37.8992 -37.8992 -37.8939 -37.8939 -34.9312 -34.9312 2.0242 2.0242 6.3427 6.3427 7.6009 7.6009 8.8960 8.8960 9.0521 9.0521 9.5377 9.5377 9.9662 9.9662 19.4441 19.4441 22.6500 22.6500 22.8182 22.8182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3491 ( 3736 PWs) bands (ev): -73.6051 -73.6051 -42.3771 -42.3771 -37.8992 -37.8992 -37.8946 -37.8946 -34.9307 -34.9307 2.0499 2.0499 6.3500 6.3500 8.4497 8.4497 8.6609 8.6609 8.9762 8.9762 9.0266 9.0266 9.5358 9.5358 20.8680 20.8680 23.5834 23.5835 24.2183 24.2921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.0000 ( 3723 PWs) bands (ev): -73.6033 -73.6033 -42.3817 -42.3817 -37.9141 -37.9141 -37.8911 -37.8911 -34.9308 -34.9308 2.2078 2.2078 6.4532 6.4532 6.9215 6.9215 8.6618 8.6618 9.0725 9.0725 9.3731 9.3731 12.8955 12.8955 15.7932 15.7932 20.0911 20.0911 21.6939 21.6939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1164 ( 3718 PWs) bands (ev): -73.6033 -73.6033 -42.3819 -42.3819 -37.9141 -37.9141 -37.8916 -37.8916 -34.9303 -34.9303 2.2362 2.2362 6.4615 6.4615 7.0944 7.0944 8.6305 8.6305 9.0510 9.0510 9.3688 9.3688 11.9029 11.9029 16.9413 16.9413 20.4659 20.4659 22.0520 22.0520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2328 ( 3744 PWs) bands (ev): -73.6033 -73.6033 -42.3821 -42.3821 -37.9142 -37.9142 -37.8926 -37.8926 -34.9294 -34.9294 2.2906 2.2906 6.4783 6.4783 7.6009 7.6009 8.5742 8.5742 9.0107 9.0107 9.3603 9.3603 10.4159 10.4159 18.6996 18.6996 21.5991 21.5991 22.7441 22.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111-0.3491 ( 3736 PWs) bands (ev): -73.6033 -73.6033 -42.3823 -42.3823 -37.9143 -37.9143 -37.8932 -37.8932 -34.9289 -34.9289 2.3166 2.3166 6.4869 6.4869 8.0724 8.0724 8.5758 8.5758 9.0172 9.0172 9.3257 9.3257 9.5517 9.5517 19.5820 19.5820 21.8794 21.8794 23.8127 23.8128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.0000 ( 3731 PWs) bands (ev): -73.5988 -73.5988 -42.3950 -42.3950 -37.9542 -37.9542 -37.8857 -37.8857 -34.9254 -34.9254 2.9607 2.9607 6.7627 6.7627 7.1100 7.1100 7.9673 7.9673 8.8659 8.8659 9.2002 9.2002 14.2067 14.2067 14.5519 14.5519 18.7190 18.7190 22.8936 22.8937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.1164 ( 3743 PWs) bands (ev): -73.5988 -73.5988 -42.3951 -42.3951 -37.9543 -37.9543 -37.8861 -37.8861 -34.9251 -34.9251 2.9902 2.9902 6.7731 6.7731 7.2369 7.2369 7.9855 7.9855 8.8667 8.8667 9.1800 9.1800 12.6563 12.6563 15.8920 15.8920 19.2929 19.2929 21.9506 21.9506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2328 ( 3747 PWs) bands (ev): -73.5988 -73.5988 -42.3953 -42.3953 -37.9543 -37.9543 -37.8869 -37.8869 -34.9246 -34.9246 3.0459 3.0459 6.7954 6.7954 7.4358 7.4358 8.2517 8.2517 8.8684 8.8684 9.1452 9.1452 11.0595 11.0595 16.8859 16.8859 20.1277 20.1277 21.6951 21.6951 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 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222-0.3491 ( 3744 PWs) bands (ev): -73.5988 -73.5988 -42.3954 -42.3954 -37.9544 -37.9544 -37.8873 -37.8873 -34.9243 -34.9243 3.0720 3.0720 6.8075 6.8075 7.4734 7.4734 8.6874 8.6874 8.8761 8.8761 9.1545 9.1545 10.1367 10.1367 17.2739 17.2739 19.8839 19.8839 23.1990 23.1990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3747 PWs) bands (ev): -73.5936 -73.5936 -42.4103 -42.4103 -37.9994 -37.9994 -37.8792 -37.8792 -34.9193 -34.9193 4.0806 4.0806 6.9473 6.9473 7.2329 7.2329 7.4858 7.4858 8.4542 8.4542 9.2402 9.2402 13.0722 13.0722 15.8772 15.8772 17.9082 17.9082 21.8266 21.8266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1164 ( 3733 PWs) bands (ev): -73.5936 -73.5936 -42.4104 -42.4104 -37.9994 -37.9994 -37.8796 -37.8796 -34.9192 -34.9192 4.1086 4.1086 6.9575 6.9575 7.1754 7.1754 7.7026 7.7026 8.4589 8.4589 9.2222 9.2222 12.6106 12.6106 15.6034 15.6034 18.4935 18.4935 20.6972 20.6972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2328 ( 3732 PWs) bands (ev): -73.5936 -73.5936 -42.4106 -42.4106 -37.9993 -37.9993 -37.8802 -37.8802 -34.9191 -34.9191 4.1591 4.1591 6.9702 6.9702 7.0758 7.0758 8.3131 8.3131 8.4696 8.4696 9.1923 9.1923 11.4763 11.4763 15.3938 15.3938 18.5708 18.5708 21.4477 21.4477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3491 ( 3752 PWs) bands (ev): -73.5936 -73.5936 -42.4107 -42.4107 -37.9993 -37.9993 -37.8806 -37.8806 -34.9191 -34.9191 4.1816 4.1816 6.9679 6.9679 7.0360 7.0360 8.4717 8.4717 8.8442 8.8442 9.2158 9.2158 10.6537 10.6537 15.3417 15.3417 18.4359 18.4359 22.4957 22.4957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.0000 ( 3721 PWs) bands (ev): -73.5903 -73.5903 -42.4205 -42.4205 -38.0285 -38.0285 -37.8750 -37.8750 -34.9152 -34.9152 5.3336 5.3336 6.5687 6.5687 6.9885 6.9885 7.5578 7.5578 8.1889 8.1889 9.2786 9.2786 12.2107 12.2107 17.4486 17.4486 17.7959 17.7959 20.2353 20.2353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.1164 ( 3736 PWs) bands (ev): -73.5902 -73.5902 -42.4206 -42.4206 -38.0284 -38.0284 -37.8753 -37.8753 -34.9154 -34.9154 5.3462 5.3462 6.6026 6.6026 6.9250 6.9250 7.7824 7.7824 8.1941 8.1941 9.2631 9.2631 12.0779 12.0779 16.4199 16.4199 17.6496 17.6496 20.0766 20.0766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.2328 ( 3736 PWs) bands (ev): -73.5902 -73.5902 -42.4207 -42.4207 -38.0283 -38.0283 -37.8758 -37.8758 -34.9156 -34.9156 5.3634 5.3634 6.6565 6.6565 6.8000 6.8000 8.2037 8.2037 8.4389 8.4389 9.2383 9.2383 11.5557 11.5557 14.8596 14.8596 17.6175 17.6175 21.2250 21.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444-0.3491 ( 3744 PWs) bands (ev): -73.5902 -73.5902 -42.4208 -42.4208 -38.0282 -38.0282 -37.8761 -37.8761 -34.9157 -34.9157 5.3691 5.3691 6.6803 6.6803 6.7365 6.7365 8.2093 8.2093 8.9755 8.9755 9.2721 9.2721 10.9717 10.9717 14.3191 14.3191 17.6541 17.6541 21.9510 21.9510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.0000 ( 3730 PWs) bands (ev): -73.6016 -73.6016 -42.3868 -42.3868 -37.9224 -37.9224 -37.8965 -37.8965 -34.9287 -34.9287 2.4552 2.4552 6.5970 6.5970 6.9957 6.9957 8.5420 8.5420 8.8893 8.8893 9.1714 9.1714 13.4142 13.4142 15.6069 15.6069 19.5559 19.5559 21.0620 21.0620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1164 ( 3730 PWs) bands (ev): -73.6015 -73.6015 -42.3869 -42.3869 -37.9224 -37.9224 -37.8970 -37.8970 -34.9283 -34.9283 2.4835 2.4835 6.6064 6.6064 7.1569 7.1569 8.5230 8.5230 8.8576 8.8576 9.1688 9.1688 12.3085 12.3085 16.8205 16.8205 19.8709 19.8709 21.4066 21.4066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2328 ( 3745 PWs) bands (ev): -73.6015 -73.6015 -42.3872 -42.3872 -37.9223 -37.9223 -37.8982 -37.8982 -34.9275 -34.9275 2.5374 2.5374 6.6256 6.6256 7.5963 7.5963 8.5087 8.5087 8.8006 8.8006 9.1732 9.1732 10.8028 10.8028 18.4368 18.4368 20.7118 20.7118 22.4327 22.4327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.3491 ( 3740 PWs) bands (ev): -73.6015 -73.6015 -42.3873 -42.3873 -37.9222 -37.9222 -37.8988 -37.8988 -34.9271 -34.9271 2.5631 2.5631 6.6354 6.6354 7.9134 7.9134 8.5592 8.5592 8.8064 8.8064 9.2048 9.2048 9.9679 9.9679 19.1225 19.1225 21.4595 21.4595 22.6664 22.6665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222-0.0000 ( 3730 PWs) bands (ev): -73.5970 -73.5970 -42.3998 -42.3998 -37.9583 -37.9583 -37.8950 -37.8950 -34.9234 -34.9234 3.1432 3.1432 6.9334 6.9334 7.1870 7.1870 7.9900 7.9900 8.6910 8.6910 8.9427 8.9427 14.6377 14.6377 14.7643 14.7643 18.2659 18.2659 21.3376 21.3376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1164 ( 3740 PWs) bands (ev): -73.5970 -73.5970 -42.4000 -42.4000 -37.9583 -37.9583 -37.8954 -37.8954 -34.9232 -34.9232 3.1698 3.1698 6.9446 6.9446 7.2955 7.2955 8.0218 8.0218 8.6924 8.6924 8.9171 8.9171 13.0114 13.0114 16.1766 16.1766 18.7570 18.7570 21.4720 21.4720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2328 ( 3735 PWs) bands (ev): -73.5970 -73.5970 -42.4002 -42.4002 -37.9583 -37.9583 -37.8963 -37.8963 -34.9227 -34.9227 3.2196 3.2196 6.9691 6.9691 7.4488 7.4488 8.2747 8.2747 8.6860 8.6860 8.9147 8.9147 11.4475 11.4475 17.1360 17.1360 19.6538 19.6538 21.6526 21.6526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222-0.3491 ( 3742 PWs) bands (ev): -73.5970 -73.5970 -42.4003 -42.4003 -37.9582 -37.9582 -37.8968 -37.8968 -34.9225 -34.9225 3.2427 3.2427 6.9825 6.9825 7.4760 7.4760 8.5292 8.5292 8.6670 8.6670 9.0692 9.0692 10.5951 10.5951 17.4983 17.4983 19.8134 19.8134 22.5697 22.5697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.0000 ( 3740 PWs) bands (ev): -73.5919 -73.5919 -42.4150 -42.4150 -38.0024 -38.0024 -37.8893 -37.8893 -34.9174 -34.9174 4.1058 4.1058 7.0637 7.0637 7.3081 7.3081 7.5566 7.5566 8.5603 8.5603 9.0008 9.0008 13.3592 13.3592 16.2387 16.2387 17.5749 17.5749 21.5372 21.5372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1164 ( 3732 PWs) bands (ev): -73.5919 -73.5919 -42.4151 -42.4151 -38.0023 -38.0023 -37.8896 -37.8896 -34.9173 -34.9173 4.1241 4.1241 7.0781 7.0781 7.2323 7.2323 7.7777 7.7777 8.5761 8.5761 8.9761 8.9761 12.9479 12.9479 15.8723 15.8723 18.2183 18.2183 20.7206 20.7206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2328 ( 3736 PWs) bands (ev): -73.5918 -73.5918 -42.4152 -42.4152 -38.0022 -38.0022 -37.8903 -37.8903 -34.9173 -34.9173 4.1559 4.1559 7.0641 7.0641 7.1539 7.1539 8.3097 8.3097 8.6196 8.6196 8.9649 8.9649 11.8950 11.8950 15.6558 15.6558 18.4687 18.4687 21.1948 21.1948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333-0.3491 ( 3736 PWs) bands (ev): -73.5918 -73.5918 -42.4153 -42.4153 -38.0022 -38.0022 -37.8906 -37.8906 -34.9172 -34.9172 4.1695 4.1695 7.0245 7.0245 7.1512 7.1512 8.5457 8.5457 8.6952 8.6952 9.1317 9.1317 11.1641 11.1641 15.6164 15.6164 18.4050 18.4050 22.1527 22.1527 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 0.0355 0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 3730 PWs) bands (ev): -73.5885 -73.5885 -42.4250 -42.4250 -38.0311 -38.0311 -37.8852 -37.8852 -34.9134 -34.9134 4.9987 4.9987 6.7481 6.7481 7.0652 7.0652 7.6547 7.6547 8.7843 8.7843 9.0666 9.0666 12.2988 12.2988 17.2579 17.2579 18.1279 18.1279 20.3490 20.3490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1164 ( 3731 PWs) bands (ev): -73.5885 -73.5885 -42.4251 -42.4251 -38.0310 -38.0310 -37.8854 -37.8854 -34.9135 -34.9135 4.9932 4.9932 6.7944 6.7944 6.9931 6.9931 7.8616 7.8616 8.8043 8.8043 9.0507 9.0507 12.2208 12.2208 16.6526 16.6526 17.5920 17.5920 19.9849 19.9849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.2328 ( 3731 PWs) bands (ev): -73.5885 -73.5885 -42.4253 -42.4253 -38.0308 -38.0308 -37.8860 -37.8860 -34.9137 -34.9137 4.9798 4.9798 6.8397 6.8397 6.8819 6.8819 8.4211 8.4211 8.8361 8.8361 9.0507 9.0507 11.8965 11.8965 15.0443 15.0443 17.5488 17.5488 21.0286 21.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.3491 ( 3722 PWs) bands (ev): -73.5885 -73.5885 -42.4253 -42.4253 -38.0307 -38.0307 -37.8863 -37.8863 -34.9138 -34.9138 4.9722 4.9722 6.7860 6.7860 6.8985 6.8985 8.7337 8.7337 8.8646 8.8646 9.1697 9.1697 11.5285 11.5285 14.4200 14.4200 17.6135 17.6135 21.7878 21.7878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 3730 PWs) bands (ev): -73.5925 -73.5925 -42.4124 -42.4124 -37.9795 -37.9795 -37.9073 -37.9073 -34.9183 -34.9183 3.5866 3.5866 7.3761 7.3761 7.3976 7.3976 7.9461 7.9461 8.4314 8.4314 8.5214 8.5214 15.0337 15.0337 15.7012 15.7012 17.0160 17.0160 20.7648 20.7648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.1164 ( 3728 PWs) bands (ev): -73.5925 -73.5925 -42.4125 -42.4125 -37.9795 -37.9795 -37.9077 -37.9077 -34.9182 -34.9182 3.6027 3.6027 7.3653 7.3653 7.4554 7.4554 8.0404 8.0404 8.4117 8.4117 8.5328 8.5328 13.7176 13.7176 16.7681 16.7681 17.3750 17.3750 21.1532 21.1532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2328 ( 3733 PWs) bands (ev): -73.5925 -73.5925 -42.4127 -42.4127 -37.9793 -37.9793 -37.9086 -37.9086 -34.9179 -34.9179 3.6313 3.6313 7.3623 7.3623 7.4946 7.4946 8.2078 8.2078 8.3455 8.3455 8.8291 8.8291 12.1938 12.1938 17.4896 17.4896 18.3464 18.3464 21.6873 21.6873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.3491 ( 3744 PWs) bands (ev): -73.5925 -73.5925 -42.4128 -42.4128 -37.9792 -37.9792 -37.9090 -37.9090 -34.9178 -34.9178 3.6438 3.6438 7.3567 7.3567 7.5044 7.5044 8.1906 8.1906 8.3594 8.3594 9.2445 9.2445 11.3661 11.3661 17.6577 17.6577 19.3258 19.3258 20.7184 20.7184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.0000 ( 3740 PWs) bands (ev): -73.5874 -73.5874 -42.4270 -42.4270 -38.0159 -38.0159 -37.9082 -37.9082 -34.9126 -34.9126 4.0317 4.0317 7.4637 7.4637 7.6538 7.6538 7.7877 7.7877 8.4795 8.4795 8.8335 8.8335 14.1093 14.1093 16.5525 16.5525 17.1108 17.1108 20.8636 20.8636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.1164 ( 3729 PWs) bands (ev): -73.5874 -73.5874 -42.4270 -42.4270 -38.0158 -38.0158 -37.9086 -37.9086 -34.9126 -34.9126 4.0294 4.0294 7.3424 7.3424 7.6964 7.6964 7.9646 7.9646 8.4699 8.4699 8.9022 8.9022 13.7978 13.7978 16.2287 16.2287 17.6152 17.6152 20.7613 20.7613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.2328 ( 3722 PWs) bands (ev): -73.5874 -73.5874 -42.4272 -42.4272 -38.0157 -38.0157 -37.9093 -37.9093 -34.9125 -34.9125 4.0225 4.0225 7.1948 7.1948 7.7222 7.7222 8.1191 8.1191 8.6060 8.6060 9.2108 9.2108 12.8233 12.8233 16.2853 16.2853 18.0133 18.0133 20.4706 20.4706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333-0.3491 ( 3726 PWs) bands (ev): -73.5874 -73.5874 -42.4273 -42.4273 -38.0156 -38.0156 -37.9096 -37.9096 -34.9124 -34.9124 4.0180 4.0180 7.1334 7.1334 7.7361 7.7361 8.1049 8.1049 8.6918 8.6918 9.6012 9.6012 12.1282 12.1282 16.3615 16.3615 18.2990 18.2990 20.3344 20.3344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.0000 ( 3727 PWs) bands (ev): -73.5841 -73.5841 -42.4366 -42.4366 -38.0420 -38.0420 -37.9060 -37.9060 -34.9088 -34.9088 4.2666 4.2666 7.2494 7.2494 7.6527 7.6527 7.9075 7.9075 8.5532 8.5532 9.9040 9.9040 12.5887 12.5887 16.7342 16.7342 18.6968 18.6968 20.9283 20.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.1164 ( 3723 PWs) bands (ev): -73.5840 -73.5840 -42.4367 -42.4367 -38.0419 -38.0419 -37.9063 -37.9063 -34.9089 -34.9089 4.2496 4.2496 7.1597 7.1597 7.6773 7.6773 8.0357 8.0357 8.5887 8.5887 9.9857 9.9857 12.6289 12.6289 16.7012 16.7012 17.9065 17.9065 19.7472 19.7472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.2328 ( 3718 PWs) bands (ev): -73.5840 -73.5840 -42.4369 -42.4369 -38.0418 -38.0418 -37.9069 -37.9069 -34.9089 -34.9089 4.2156 4.2156 6.9976 6.9976 7.7130 7.7130 8.1469 8.1469 8.8959 8.8959 10.1665 10.1665 12.6778 12.6778 15.5563 15.5563 17.3561 17.3561 20.3010 20.3010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444-0.3491 ( 3712 PWs) bands (ev): -73.5840 -73.5840 -42.4369 -42.4369 -38.0417 -38.0417 -37.9072 -37.9072 -34.9089 -34.9089 4.1985 4.1985 6.9230 6.9230 7.7314 7.7314 8.1382 8.1382 9.1620 9.1620 10.2998 10.2998 12.6627 12.6627 14.7348 14.7348 17.5197 17.5197 20.6696 20.6696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3722 PWs) bands (ev): -73.5823 -73.5823 -42.4409 -42.4409 -38.0418 -38.0418 -37.9185 -37.9185 -34.9072 -34.9072 3.8088 3.8088 7.5908 7.5908 7.9365 7.9365 8.1504 8.1504 8.7124 8.7124 9.3804 9.3804 14.8230 14.8230 15.2447 15.2447 18.1099 18.1099 20.2097 20.2097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1164 ( 3725 PWs) bands (ev): -73.5823 -73.5823 -42.4410 -42.4410 -38.0417 -38.0417 -37.9188 -37.9188 -34.9071 -34.9071 3.7930 3.7930 7.4446 7.4446 7.8765 7.8765 8.3283 8.3283 8.7560 8.7560 9.5375 9.5375 14.8504 14.8504 15.2349 15.2349 17.9684 17.9684 20.5620 20.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2328 ( 3723 PWs) bands (ev): -73.5823 -73.5823 -42.4411 -42.4411 -38.0416 -38.0416 -37.9195 -37.9195 -34.9070 -34.9070 3.7611 3.7611 7.2603 7.2603 7.6989 7.6989 8.6408 8.6408 8.8280 8.8280 10.0262 10.0262 13.8834 13.8834 16.3384 16.3384 17.4669 17.4669 19.9043 19.9043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3491 ( 3718 PWs) bands (ev): -73.5823 -73.5823 -42.4412 -42.4412 -38.0415 -38.0415 -37.9198 -37.9198 -34.9070 -34.9070 3.7450 3.7450 7.1871 7.1871 7.6171 7.6171 8.7422 8.7422 8.8768 8.8768 10.4615 10.4615 13.1988 13.1988 17.2037 17.2037 17.9376 17.9376 18.0007 18.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.0000 ( 3722 PWs) bands (ev): -73.5790 -73.5790 -42.4501 -42.4501 -38.0630 -38.0630 -37.9204 -37.9204 -34.9036 -34.9036 3.6312 3.6312 7.4715 7.4715 7.9606 7.9606 8.3108 8.3108 9.0599 9.0599 10.9290 10.9290 13.0757 13.0757 16.0231 16.0231 18.8796 18.8796 19.6380 19.6380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.1164 ( 3720 PWs) bands (ev): -73.5790 -73.5790 -42.4502 -42.4502 -38.0629 -38.0629 -37.9207 -37.9207 -34.9036 -34.9036 3.6105 3.6105 7.3594 7.3594 7.8250 7.8250 8.4863 8.4863 9.1424 9.1424 11.1164 11.1164 13.2972 13.2972 16.0710 16.0710 18.7079 18.7079 19.5758 19.5758 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 0.5509 0.5509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.2328 ( 3710 PWs) bands (ev): -73.5790 -73.5790 -42.4504 -42.4504 -38.0628 -38.0628 -37.9214 -37.9214 -34.9035 -34.9035 3.5694 3.5694 7.1638 7.1638 7.6237 7.6237 8.7671 8.7671 9.3361 9.3361 11.5595 11.5595 13.7638 13.7638 16.0293 16.0293 17.1929 17.1929 19.2674 19.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444-0.3491 ( 3720 PWs) bands (ev): -73.5789 -73.5789 -42.4504 -42.4504 -38.0627 -38.0627 -37.9217 -37.9217 -34.9035 -34.9035 3.5490 3.5490 7.0761 7.0761 7.5385 7.5385 8.8737 8.8737 9.4670 9.4670 11.8679 11.8679 14.0798 14.0798 15.2993 15.2993 17.4343 17.4343 18.5244 18.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444-0.0000 ( 3702 PWs) bands (ev): -73.5757 -73.5757 -42.4591 -42.4591 -38.0810 -38.0810 -37.9252 -37.9252 -34.9002 -34.9002 3.2831 3.2831 7.5597 7.5597 7.7767 7.7767 8.5075 8.5075 10.1621 10.1621 11.9941 11.9941 13.1124 13.1124 15.6244 15.6244 17.9269 17.9269 18.8419 18.8419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.1164 ( 3703 PWs) bands (ev): -73.5757 -73.5757 -42.4592 -42.4592 -38.0809 -38.0809 -37.9255 -37.9255 -34.9001 -34.9001 3.2612 3.2612 7.4393 7.4393 7.6413 7.6413 8.6568 8.6568 10.1847 10.1847 12.3325 12.3325 13.5476 13.5476 15.5854 15.5854 17.9375 17.9375 19.0422 19.0422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.2328 ( 3704 PWs) bands (ev): -73.5757 -73.5757 -42.4593 -42.4593 -38.0808 -38.0808 -37.9261 -37.9261 -34.8999 -34.8999 3.2177 3.2177 7.2255 7.2255 7.4077 7.4077 8.9809 8.9809 10.2157 10.2157 13.1073 13.1073 14.6717 14.6717 15.5576 15.5576 17.4134 17.4134 18.5956 18.5957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444-0.3491 ( 3724 PWs) bands (ev): -73.5756 -73.5756 -42.4594 -42.4594 -38.0807 -38.0807 -37.9264 -37.9264 -34.8999 -34.8999 3.1962 3.1962 7.1294 7.1294 7.3042 7.3042 9.1586 9.1586 10.2267 10.2267 13.6251 13.6251 15.5665 15.5665 15.7696 15.7696 16.5577 16.5577 17.3541 17.3541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1192 ev ! total energy = -275.60267579 Ry Harris-Foulkes estimate = -275.60267579 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -153.45633703 Ry hartree contribution = 83.26700128 Ry xc contribution = -35.25261238 Ry ewald contribution = -170.16067513 Ry smearing contrib. (-TS) = -0.00005253 Ry convergence has been achieved in 7 iterations Writing output data file LiHPd.save init_run : 0.97s CPU 1.03s WALL ( 1 calls) electrons : 19.88s CPU 20.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.70s CPU 17.22s WALL ( 8 calls) sum_band : 2.96s CPU 3.01s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.20s CPU 0.22s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 1020 calls) cegterg : 15.98s CPU 16.36s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.52s WALL ( 480 calls) addusdens : 0.16s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 11.07s CPU 11.38s WALL ( 1761 calls) s_psi : 0.29s CPU 0.27s WALL ( 1761 calls) g_psi : 0.02s CPU 0.03s WALL ( 1221 calls) cdiaghg : 4.08s CPU 4.14s WALL ( 1641 calls) cegterg:over : 0.44s CPU 0.40s WALL ( 1221 calls) cegterg:upda : 0.30s CPU 0.31s WALL ( 1221 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 480 calls) cdiaghg:chol : 0.25s CPU 0.23s WALL ( 1641 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1641 calls) cdiaghg:para : 0.34s CPU 0.29s WALL ( 3282 calls) Called by h_psi: h_psi:vloc : 10.41s CPU 10.69s WALL ( 1761 calls) h_psi:vnl : 0.64s CPU 0.67s WALL ( 1761 calls) add_vuspsi : 0.34s CPU 0.34s WALL ( 1761 calls) General routines calbec : 0.39s CPU 0.42s WALL ( 2241 calls) fft : 0.05s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 11.72s CPU 12.08s WALL ( 176488 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 4.76s CPU 4.87s WALL ( 176794 calls) PWSCF : 23.62s CPU 25.76s WALL This run was terminated on: 19:53:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=