Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:45:11 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 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 68 16 5 2228 253 43 Max 69 17 6 2230 272 48 Sum 2455 583 187 80251 9377 1639 bravais-lattice index = 14 lattice parameter (alat) = 7.4722 a.u. unit-cell volume = 295.0109 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 38.0000 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)= 7.472243 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) P 5.00 30.97380 P( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 80251 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 9377 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 78, 34) NL pseudopotentials 0.07 Mb ( 39, 116) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2230) G-vector shells 0.00 Mb ( 543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 78, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.12 Mb ( 116, 2, 34) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 25.99512, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 5.1 total cpu time spent up to now is 11.9 secs total energy = -139.56344653 Ry Harris-Foulkes estimate = -139.58190690 Ry estimated scf accuracy < 0.03171677 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.9 total cpu time spent up to now is 14.9 secs total energy = -139.56975222 Ry Harris-Foulkes estimate = -139.57536935 Ry estimated scf accuracy < 0.00952332 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 2.8 total cpu time spent up to now is 18.0 secs total energy = -139.57211292 Ry Harris-Foulkes estimate = -139.57266974 Ry estimated scf accuracy < 0.00104317 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 3.5 total cpu time spent up to now is 21.3 secs total energy = -139.57240837 Ry Harris-Foulkes estimate = -139.57247492 Ry estimated scf accuracy < 0.00014421 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-07, avg # of iterations = 2.1 total cpu time spent up to now is 24.0 secs total energy = -139.57243484 Ry Harris-Foulkes estimate = -139.57243551 Ry estimated scf accuracy < 0.00000174 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 3.7 total cpu time spent up to now is 27.8 secs total energy = -139.57243626 Ry Harris-Foulkes estimate = -139.57243633 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 31.0 secs total energy = -139.57243629 Ry Harris-Foulkes estimate = -139.57243631 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 33.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -0.0665 -0.0665 6.6587 6.6587 6.6587 6.6587 7.0149 7.0149 7.9186 7.9186 7.9186 7.9186 11.0699 11.0699 14.7964 14.7964 15.0481 15.0481 15.0481 15.0481 15.6703 15.6703 15.6703 15.6703 15.7768 15.7768 16.8473 16.8473 17.7217 17.7217 18.1091 18.1091 18.1091 18.1091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1531 ( 1185 PWs) bands (ev): 0.1562 0.1562 6.4479 6.4479 6.6887 6.6887 7.0042 7.0042 7.8324 7.8324 7.8986 7.8986 11.1206 11.1206 13.0371 13.0371 14.5020 14.5020 14.5416 14.5416 15.5550 15.5550 15.9441 15.9441 16.0294 16.0294 17.8788 17.8788 18.0801 18.0801 18.2989 18.2989 19.1287 19.1287 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 0.0008 0.0008 k = 0.0000 0.0000 0.3062 ( 1176 PWs) bands (ev): 0.8127 0.8127 5.7328 5.7328 6.7284 6.7284 7.1129 7.1129 7.6790 7.6790 7.9071 7.9071 10.0697 10.0697 12.2237 12.2237 14.0485 14.0485 14.0569 14.0569 15.1671 15.1671 15.3603 15.3603 15.4729 15.4729 19.0889 19.0889 19.1545 19.1545 19.2359 19.2359 22.3692 22.3692 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 0.0149 0.0149 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1167 PWs) bands (ev): 1.8606 1.8606 4.5991 4.5991 6.7162 6.7162 7.1490 7.1490 7.6479 7.6479 8.0074 8.0074 8.8519 8.8519 11.9750 11.9750 13.6850 13.6850 13.7703 13.7703 14.7081 14.7081 14.7084 14.7084 15.4374 15.4374 20.2556 20.2556 21.1308 21.1308 21.2800 21.2800 25.3159 25.3159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1170 PWs) bands (ev): 3.1650 3.1650 3.2322 3.2322 6.6973 6.6973 7.1215 7.1215 7.6599 7.6599 8.0767 8.0767 8.4802 8.4802 11.8315 11.8315 13.5048 13.5048 13.6614 13.6614 14.4132 14.4132 14.4988 14.4988 15.6485 15.6485 21.3089 21.3089 23.6181 23.6181 23.7468 23.7469 23.8160 23.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1185 PWs) bands (ev): 0.1562 0.1562 6.4479 6.4479 6.6887 6.6887 7.0042 7.0042 7.8324 7.8324 7.8986 7.8986 11.1206 11.1206 13.0371 13.0371 14.5020 14.5020 14.5416 14.5416 15.5550 15.5550 15.9441 15.9441 16.0294 16.0294 17.8788 17.8788 18.0801 18.0801 18.2989 18.2989 19.1287 19.1287 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 0.0008 0.0008 k = 0.0000 0.1443 0.1021 ( 1179 PWs) bands (ev): 0.2304 0.2304 6.4075 6.4075 6.7068 6.7068 6.9967 6.9967 7.7368 7.7368 7.9386 7.9386 11.2622 11.2622 13.3416 13.3416 13.5099 13.5099 13.5255 13.5255 16.1047 16.1047 16.3247 16.3247 16.5821 16.5821 16.6714 16.6714 18.7369 18.7369 19.2562 19.2562 19.4687 19.4687 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 k = 0.0000 0.1443 0.2552 ( 1170 PWs) bands (ev): 0.7420 0.7420 5.9403 5.9403 6.7340 6.7340 7.0836 7.0836 7.5512 7.5512 7.9519 7.9519 10.7060 10.7060 12.0927 12.0927 12.6665 12.6665 13.3081 13.3081 15.6373 15.6373 16.2704 16.2704 16.7749 16.7749 17.1246 17.1246 20.1620 20.1620 20.5032 20.5032 21.4306 21.4306 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 k = 0.0000 0.1443 0.4082 ( 1174 PWs) bands (ev): 1.6591 1.6591 5.0705 5.0705 6.6603 6.6603 7.1183 7.1183 7.5709 7.5709 7.9965 7.9965 9.1998 9.1998 11.7460 11.7460 12.2973 12.2973 12.7730 12.7730 15.8095 15.8095 16.3172 16.3172 16.4896 16.4896 17.9843 17.9843 21.4570 21.4570 22.1770 22.1770 24.5268 24.5268 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 k = 0.0000 0.1443-0.6634 ( 1168 PWs) bands (ev): 2.8974 2.8974 3.8148 3.8148 6.5692 6.5692 7.0838 7.0838 7.6653 7.6653 8.0585 8.0585 8.4791 8.4791 11.3250 11.3250 12.3906 12.3906 12.4830 12.4830 15.5084 15.5084 15.8329 15.8329 17.1651 17.1651 19.6931 19.6931 22.1730 22.1730 23.3416 23.3416 23.8856 23.8856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1160 PWs) bands (ev): 2.4555 2.4555 4.2692 4.2692 6.5530 6.5530 7.1105 7.1105 7.6245 7.6245 8.0506 8.0506 8.6399 8.6399 11.0902 11.0902 12.6007 12.6007 13.0300 13.0300 15.1411 15.1411 15.5805 15.5805 17.4574 17.4574 20.1066 20.1066 20.7209 20.7209 22.4797 22.4797 24.2230 24.2230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1167 PWs) bands (ev): 1.3107 1.3107 5.4087 5.4087 6.6262 6.6262 7.1516 7.1516 7.5463 7.5463 7.9738 7.9738 9.6648 9.6648 11.1421 11.1421 13.2356 13.2356 14.0356 14.0356 14.4637 14.4637 15.6642 15.6642 17.6016 17.6016 18.4395 18.4395 18.8405 18.8405 22.3481 22.3481 23.2777 23.2777 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 k = 0.0000 0.1443-0.2041 ( 1169 PWs) bands (ev): 0.5235 0.5235 6.1145 6.1145 6.6964 6.6964 7.0541 7.0541 7.6821 7.6821 7.9137 7.9137 10.9610 10.9610 11.7989 11.7989 13.7015 13.7015 14.4503 14.4503 14.9663 14.9663 15.9666 15.9666 16.9730 16.9730 17.2891 17.2891 18.1375 18.1375 20.5378 20.5378 20.7202 20.7202 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 k = 0.0000 0.2887-0.1021 ( 1176 PWs) bands (ev): 0.8127 0.8127 5.7328 5.7328 6.7284 6.7284 7.1129 7.1129 7.6790 7.6790 7.9071 7.9071 10.0697 10.0697 12.2237 12.2237 14.0485 14.0485 14.0569 14.0569 15.1671 15.1671 15.3603 15.3603 15.4729 15.4729 19.0889 19.0889 19.1545 19.1545 19.2359 19.2359 22.3692 22.3692 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 0.0149 0.0149 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1170 PWs) bands (ev): 0.7420 0.7420 5.9403 5.9403 6.7340 6.7340 7.0836 7.0836 7.5512 7.5512 7.9519 7.9519 10.7060 10.7060 12.0927 12.0927 12.6665 12.6665 13.3081 13.3081 15.6373 15.6373 16.2704 16.2704 16.7749 16.7749 17.1246 17.1246 20.1620 20.1620 20.5032 20.5032 21.4306 21.4306 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 k = 0.0000 0.2887 0.2041 ( 1174 PWs) bands (ev): 1.1037 1.1037 5.7914 5.7914 6.7810 6.7810 7.1731 7.1731 7.2506 7.2506 8.0156 8.0156 11.4872 11.4872 11.5327 11.5327 11.7018 11.7018 11.7368 11.7368 13.9925 13.9925 17.8145 17.8145 17.9225 17.9225 18.0424 18.0424 21.2216 21.2216 22.0308 22.0308 22.2056 22.2057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1168 PWs) bands (ev): 1.8732 1.8732 5.3569 5.3569 6.4296 6.4296 7.2126 7.2126 7.4239 7.4239 8.0463 8.0463 9.7969 9.7969 10.7199 10.7199 11.0774 11.0774 12.1197 12.1197 14.5362 14.5362 17.8246 17.8246 18.1041 18.1041 19.0438 19.0438 22.8475 22.8475 23.3423 23.3423 23.6691 23.6691 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 0.2932 0.2932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1168 PWs) bands (ev): 2.9741 2.9741 4.5446 4.5446 6.0366 6.0366 7.2477 7.2477 7.6862 7.6862 8.0187 8.0187 8.5287 8.5287 10.0609 10.0609 11.0805 11.0805 12.2088 12.2088 16.4695 16.4695 17.3435 17.3435 17.7139 17.7139 19.6771 19.6771 22.5307 22.5307 23.2981 23.2981 24.5651 24.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1164 PWs) bands (ev): 3.3531 3.3531 4.2177 4.2177 5.8736 5.8736 7.2585 7.2585 7.6018 7.6018 8.0180 8.0180 8.5118 8.5118 9.6329 9.6329 11.7057 11.7057 12.3262 12.3262 16.4854 16.4854 17.3096 17.3096 19.0872 19.0872 20.0166 20.0166 20.4858 20.4858 20.8572 20.8572 25.3643 25.3643 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1159 PWs) bands (ev): 2.1958 2.1958 5.0506 5.0506 6.1450 6.1450 7.2799 7.2799 7.4413 7.4413 8.0419 8.0419 9.3829 9.3829 9.5679 9.5679 12.6947 12.6947 12.7566 12.7566 15.3500 15.3500 16.8911 16.8911 18.8927 18.8927 19.0848 19.0848 19.5686 19.5686 22.2085 22.2085 23.8565 23.8565 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 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1167 PWs) bands (ev): 1.3107 1.3107 5.4087 5.4087 6.6262 6.6262 7.1516 7.1516 7.5463 7.5463 7.9738 7.9738 9.6648 9.6648 11.1421 11.1421 13.2356 13.2356 14.0356 14.0356 14.4637 14.4637 15.6642 15.6642 17.6016 17.6016 18.4395 18.4395 18.8405 18.8405 22.3481 22.3481 23.2776 23.2777 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 k = 0.0000 0.4330-0.1531 ( 1167 PWs) bands (ev): 1.8606 1.8606 4.5991 4.5991 6.7162 6.7162 7.1490 7.1490 7.6479 7.6479 8.0074 8.0074 8.8519 8.8519 11.9750 11.9750 13.6850 13.6850 13.7703 13.7703 14.7081 14.7081 14.7084 14.7084 15.4374 15.4374 20.2556 20.2556 21.1307 21.1308 21.2800 21.2800 25.3159 25.3159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0000 ( 1174 PWs) bands (ev): 1.6591 1.6591 5.0705 5.0705 6.6603 6.6603 7.1183 7.1183 7.5709 7.5709 7.9965 7.9965 9.1998 9.1998 11.7460 11.7460 12.2973 12.2973 12.7730 12.7730 15.8095 15.8095 16.3172 16.3172 16.4896 16.4896 17.9843 17.9843 21.4570 21.4570 22.1770 22.1770 24.5268 24.5268 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 k = 0.0000 0.4330 0.1531 ( 1168 PWs) bands (ev): 1.8732 1.8732 5.3569 5.3569 6.4296 6.4296 7.2126 7.2126 7.4239 7.4239 8.0463 8.0463 9.7969 9.7969 10.7199 10.7199 11.0774 11.0774 12.1197 12.1197 14.5362 14.5362 17.8246 17.8246 18.1041 18.1041 19.0438 19.0438 22.8475 22.8475 23.3423 23.3423 23.6691 23.6691 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 0.2932 0.2932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1162 PWs) bands (ev): 2.4859 2.4859 5.2799 5.2799 5.9071 5.9071 7.3590 7.3590 7.5372 7.5372 8.1220 8.1220 9.8119 9.8119 10.1761 10.1761 10.2790 10.2790 11.7260 11.7260 13.2039 13.2039 19.4891 19.4891 19.5979 19.5979 20.3461 20.3461 22.9940 22.9940 23.3472 23.3472 24.7275 24.7275 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1166 PWs) bands (ev): 3.4187 3.4187 4.9880 4.9880 5.2359 5.2359 7.5187 7.5187 7.7233 7.7233 8.0878 8.0878 8.8843 8.8843 9.4335 9.4335 10.0344 10.0344 12.0830 12.0830 14.0629 14.0629 19.4462 19.4462 19.6468 19.6468 21.3131 21.3131 23.0671 23.0671 23.4385 23.4386 24.5493 24.5497 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1154 PWs) bands (ev): 4.2626 4.2626 4.2992 4.2992 5.0601 5.0601 7.4854 7.4854 7.6599 7.6599 8.0541 8.0541 8.2410 8.2410 9.2063 9.2063 10.6382 10.6382 12.2043 12.2043 16.3023 16.3023 18.2398 18.2398 18.7581 18.7581 21.2177 21.2177 21.5306 21.5306 21.8177 21.8177 25.7273 25.7274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1164 PWs) bands (ev): 3.3531 3.3531 4.2177 4.2177 5.8736 5.8736 7.2585 7.2585 7.6018 7.6018 8.0180 8.0180 8.5118 8.5118 9.6329 9.6329 11.7057 11.7057 12.3262 12.3262 16.4854 16.4854 17.3096 17.3096 19.0872 19.0872 20.0166 20.0166 20.4858 20.4858 20.8572 20.8572 25.3643 25.3644 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1160 PWs) bands (ev): 2.4555 2.4555 4.2692 4.2692 6.5530 6.5530 7.1105 7.1105 7.6245 7.6245 8.0506 8.0506 8.6399 8.6399 11.0902 11.0902 12.6007 12.6007 13.0300 13.0300 15.1411 15.1411 15.5805 15.5805 17.4574 17.4574 20.1066 20.1066 20.7209 20.7209 22.4797 22.4797 24.2230 24.2230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1170 PWs) bands (ev): 3.1650 3.1650 3.2322 3.2322 6.6973 6.6973 7.1215 7.1215 7.6599 7.6599 8.0767 8.0767 8.4802 8.4802 11.8315 11.8315 13.5048 13.5048 13.6614 13.6614 14.4132 14.4132 14.4988 14.4988 15.6485 15.6485 21.3089 21.3089 23.6181 23.6181 23.7467 23.7469 23.8160 23.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1168 PWs) bands (ev): 2.8974 2.8974 3.8148 3.8148 6.5692 6.5692 7.0838 7.0838 7.6653 7.6653 8.0585 8.0585 8.4791 8.4791 11.3250 11.3250 12.3906 12.3906 12.4830 12.4830 15.5084 15.5084 15.8329 15.8329 17.1651 17.1651 19.6931 19.6931 22.1730 22.1730 23.3416 23.3416 23.8856 23.8857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1168 PWs) bands (ev): 2.9741 2.9741 4.5446 4.5446 6.0366 6.0366 7.2477 7.2477 7.6862 7.6862 8.0187 8.0187 8.5287 8.5287 10.0609 10.0609 11.0805 11.0805 12.2088 12.2088 16.4695 16.4695 17.3435 17.3435 17.7139 17.7139 19.6771 19.6771 22.5307 22.5307 23.2981 23.2981 24.5651 24.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1166 PWs) bands (ev): 3.4187 3.4187 4.9880 4.9880 5.2359 5.2359 7.5187 7.5187 7.7233 7.7233 8.0878 8.0878 8.8843 8.8843 9.4335 9.4335 10.0344 10.0344 12.0830 12.0830 14.0629 14.0629 19.4462 19.4462 19.6468 19.6468 21.3131 21.3131 23.0671 23.0671 23.4386 23.4386 24.5495 24.5499 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1162 PWs) bands (ev): 3.9819 3.9819 4.4980 4.4980 5.0918 5.0918 7.6002 7.6002 7.7937 7.7937 8.2181 8.2181 9.1910 9.1910 9.4888 9.4888 9.6011 9.6011 11.7779 11.7779 13.0508 13.0508 20.8075 20.8076 20.8846 20.8846 21.7833 21.7833 23.3697 23.3697 23.6265 23.6265 23.9220 23.9221 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1170 PWs) bands (ev): 0.7420 0.7420 5.9403 5.9403 6.7340 6.7340 7.0836 7.0836 7.5512 7.5512 7.9519 7.9519 10.7060 10.7060 12.0927 12.0927 12.6665 12.6665 13.3081 13.3081 15.6373 15.6373 16.2704 16.2704 16.7749 16.7749 17.1246 17.1246 20.1620 20.1620 20.5032 20.5032 21.4306 21.4306 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 k = 0.1250 0.2165 0.0000 ( 1169 PWs) bands (ev): 0.5235 0.5235 6.1145 6.1145 6.6964 6.6964 7.0541 7.0541 7.6821 7.6821 7.9137 7.9137 10.9610 10.9610 11.7989 11.7989 13.7015 13.7015 14.4503 14.4503 14.9663 14.9663 15.9666 15.9666 16.9730 16.9730 17.2891 17.2891 18.1375 18.1375 20.5378 20.5378 20.7202 20.7202 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 k = 0.1250 0.2165 0.3062 ( 1169 PWs) bands (ev): 1.3837 1.3837 5.5442 5.5442 6.5767 6.5767 7.1928 7.1928 7.4119 7.4119 8.0010 8.0010 10.2929 10.2929 10.4977 10.4977 11.9886 11.9886 13.4086 13.4086 15.2653 15.2653 16.2797 16.2797 17.2599 17.2599 18.5460 18.5460 20.5081 20.5081 22.7282 22.7282 23.0248 23.0248 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 k = 0.1250 0.2165-0.7655 ( 1162 PWs) bands (ev): 2.3967 2.3967 4.8275 4.8275 6.2530 6.2530 7.2101 7.2101 7.5423 7.5423 8.0354 8.0354 8.9244 8.9244 10.2735 10.2735 11.1103 11.1103 13.7548 13.7548 15.0704 15.0704 17.1877 17.1877 17.7767 17.7767 19.1430 19.1430 21.6245 21.6245 22.5389 22.5389 24.5381 24.5382 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1164 PWs) bands (ev): 3.5713 3.5713 3.7317 3.7317 6.1504 6.1504 7.1704 7.1704 7.6343 7.6343 8.0747 8.0747 8.3919 8.3919 10.4705 10.4705 10.5802 10.5802 13.6585 13.6585 15.0681 15.0681 17.7623 17.7623 19.0977 19.0977 19.2499 19.2499 19.9385 19.9385 23.3796 23.3796 24.0688 24.0688 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1174 PWs) bands (ev): 1.6591 1.6591 5.0705 5.0705 6.6603 6.6603 7.1183 7.1183 7.5709 7.5709 7.9965 7.9965 9.1998 9.1998 11.7460 11.7460 12.2973 12.2973 12.7730 12.7730 15.8095 15.8095 16.3172 16.3172 16.4896 16.4896 17.9843 17.9843 21.4570 21.4570 22.1770 22.1770 24.5268 24.5268 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 k = 0.1250 0.3608-0.0510 ( 1167 PWs) bands (ev): 1.3107 1.3107 5.4087 5.4087 6.6262 6.6262 7.1516 7.1516 7.5463 7.5463 7.9738 7.9738 9.6648 9.6648 11.1421 11.1421 13.2356 13.2356 14.0356 14.0356 14.4637 14.4637 15.6642 15.6642 17.6016 17.6016 18.4395 18.4395 18.8405 18.8405 22.3481 22.3481 23.2776 23.2777 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 k = 0.1250 0.3608 0.1021 ( 1169 PWs) bands (ev): 1.3837 1.3837 5.5442 5.5442 6.5767 6.5767 7.1928 7.1928 7.4119 7.4119 8.0010 8.0010 10.2929 10.2929 10.4977 10.4977 11.9886 11.9886 13.4086 13.4086 15.2653 15.2653 16.2797 16.2797 17.2599 17.2599 18.5460 18.5460 20.5081 20.5081 22.7282 22.7282 23.0248 23.0248 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 k = 0.1250 0.3608 0.2552 ( 1168 PWs) bands (ev): 1.8732 1.8732 5.3569 5.3569 6.4296 6.4296 7.2126 7.2126 7.4239 7.4239 8.0463 8.0463 9.7969 9.7969 10.7199 10.7199 11.0774 11.0774 12.1197 12.1197 14.5362 14.5362 17.8246 17.8246 18.1041 18.1041 19.0438 19.0438 22.8475 22.8475 23.3423 23.3423 23.6691 23.6691 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 0.2932 0.2932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1171 PWs) bands (ev): 2.7330 2.7330 5.0768 5.0768 5.8626 5.8626 7.3730 7.3730 7.5440 7.5440 8.0370 8.0370 9.4594 9.4594 9.4919 9.4919 10.0119 10.0119 13.0617 13.0617 14.7149 14.7149 17.3449 17.3449 19.3664 19.3664 20.4745 20.4745 22.5092 22.5092 23.4331 23.4332 24.7028 24.7031 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1169 PWs) bands (ev): 3.8138 3.8138 4.4729 4.4729 5.4389 5.4389 7.3055 7.3055 7.6254 7.6254 8.0791 8.0791 8.4241 8.4241 9.3662 9.3662 9.8416 9.8416 13.6066 13.6066 16.2088 16.2088 16.8528 16.8528 19.6232 19.6232 20.0059 20.0059 21.1800 21.1800 23.8425 23.8425 24.5315 24.5315 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1166 PWs) bands (ev): 3.4185 3.4185 4.6413 4.6413 5.5620 5.5620 7.2934 7.2934 7.5521 7.5521 8.0205 8.0205 8.6955 8.6955 9.1797 9.1797 10.3538 10.3538 14.0510 14.0510 15.4972 15.4972 17.9220 17.9220 18.9214 18.9214 19.4197 19.4197 20.9656 20.9656 22.4515 22.4515 24.8496 24.8496 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1162 PWs) bands (ev): 2.3967 2.3967 4.8275 4.8275 6.2530 6.2530 7.2101 7.2101 7.5423 7.5423 8.0354 8.0354 8.9244 8.9244 10.2735 10.2735 11.1103 11.1103 13.7548 13.7548 15.0704 15.0704 17.1877 17.1877 17.7767 17.7767 19.1430 19.1430 21.6245 21.6245 22.5389 22.5389 24.5381 24.5382 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1168 PWs) bands (ev): 2.8974 2.8974 3.8148 3.8148 6.5692 6.5692 7.0838 7.0838 7.6653 7.6653 8.0585 8.0585 8.4791 8.4791 11.3250 11.3250 12.3906 12.3906 12.4830 12.4830 15.5084 15.5084 15.8329 15.8329 17.1651 17.1651 19.6931 19.6931 22.1730 22.1730 23.3416 23.3416 23.8856 23.8856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1160 PWs) bands (ev): 2.4555 2.4555 4.2692 4.2692 6.5530 6.5530 7.1105 7.1105 7.6245 7.6245 8.0506 8.0506 8.6399 8.6399 11.0902 11.0902 12.6007 12.6007 13.0300 13.0300 15.1411 15.1411 15.5805 15.5805 17.4574 17.4574 20.1066 20.1066 20.7209 20.7209 22.4797 22.4797 24.2230 24.2230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1162 PWs) bands (ev): 2.3967 2.3967 4.8275 4.8275 6.2530 6.2530 7.2101 7.2101 7.5423 7.5423 8.0354 8.0354 8.9244 8.9244 10.2735 10.2735 11.1103 11.1103 13.7548 13.7548 15.0704 15.0704 17.1877 17.1877 17.7767 17.7767 19.1430 19.1430 21.6245 21.6245 22.5389 22.5389 24.5381 24.5382 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1171 PWs) bands (ev): 2.7330 2.7330 5.0768 5.0768 5.8626 5.8626 7.3730 7.3730 7.5440 7.5440 8.0370 8.0370 9.4594 9.4594 9.4919 9.4919 10.0119 10.0119 13.0617 13.0617 14.7149 14.7149 17.3449 17.3449 19.3664 19.3664 20.4745 20.4745 22.5092 22.5092 23.4331 23.4331 24.7028 24.7029 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1166 PWs) bands (ev): 3.4187 3.4187 4.9880 4.9880 5.2359 5.2359 7.5187 7.5187 7.7233 7.7233 8.0878 8.0878 8.8843 8.8843 9.4335 9.4335 10.0344 10.0344 12.0830 12.0830 14.0629 14.0629 19.4462 19.4462 19.6468 19.6468 21.3131 21.3131 23.0671 23.0671 23.4386 23.4386 24.5495 24.5501 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1160 PWs) bands (ev): 4.1217 4.1217 4.6977 4.6977 4.9036 4.9036 7.5782 7.5782 7.6618 7.6618 8.0271 8.0271 8.8971 8.8971 9.0307 9.0307 9.4543 9.4543 12.9593 12.9593 14.5156 14.5156 18.3705 18.3705 20.6836 20.6836 21.1294 21.1294 21.9645 21.9645 23.8209 23.8209 23.9716 23.9716 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1169 PWs) bands (ev): 3.8138 3.8138 4.4729 4.4729 5.4389 5.4389 7.3055 7.3055 7.6254 7.6254 8.0791 8.0791 8.4241 8.4241 9.3662 9.3662 9.8416 9.8416 13.6066 13.6066 16.2088 16.2088 16.8528 16.8528 19.6232 19.6232 20.0059 20.0059 21.1800 21.1800 23.8425 23.8425 24.5315 24.5315 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1164 PWs) bands (ev): 3.5713 3.5713 3.7317 3.7317 6.1504 6.1504 7.1704 7.1704 7.6343 7.6343 8.0747 8.0747 8.3919 8.3919 10.4705 10.4705 10.5802 10.5802 13.6585 13.6585 15.0681 15.0681 17.7623 17.7623 19.0977 19.0977 19.2499 19.2499 19.9385 19.9385 23.3796 23.3796 24.0688 24.0688 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1168 PWs) bands (ev): 2.9741 2.9741 4.5446 4.5446 6.0366 6.0366 7.2477 7.2477 7.6862 7.6862 8.0187 8.0187 8.5287 8.5287 10.0609 10.0609 11.0805 11.0805 12.2088 12.2088 16.4695 16.4695 17.3435 17.3435 17.7139 17.7139 19.6771 19.6771 22.5307 22.5307 23.2981 23.2981 24.5651 24.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1162 PWs) bands (ev): 2.3967 2.3967 4.8275 4.8275 6.2530 6.2530 7.2101 7.2101 7.5423 7.5423 8.0354 8.0354 8.9244 8.9244 10.2735 10.2735 11.1103 11.1103 13.7548 13.7548 15.0704 15.0704 17.1877 17.1877 17.7767 17.7767 19.1430 19.1430 21.6245 21.6245 22.5389 22.5389 24.5381 24.5381 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1159 PWs) bands (ev): 2.1958 2.1958 5.0506 5.0506 6.1450 6.1450 7.2799 7.2799 7.4413 7.4413 8.0419 8.0419 9.3829 9.3829 9.5679 9.5679 12.6947 12.6947 12.7566 12.7566 15.3500 15.3500 16.8911 16.8911 18.8927 18.8927 19.0848 19.0848 19.5686 19.5686 22.2085 22.2085 23.8565 23.8565 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 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1169 PWs) bands (ev): 3.8138 3.8138 4.4729 4.4729 5.4389 5.4389 7.3055 7.3055 7.6254 7.6254 8.0791 8.0791 8.4241 8.4241 9.3662 9.3662 9.8416 9.8416 13.6066 13.6066 16.2088 16.2088 16.8528 16.8528 19.6232 19.6232 20.0059 20.0059 21.1800 21.1800 23.8425 23.8425 24.5315 24.5315 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1176 PWs) bands (ev): 4.4808 4.4808 4.4957 4.4957 4.9685 4.9685 7.0597 7.0597 7.7040 7.7040 8.1793 8.1793 8.4340 8.4340 8.8678 8.8678 9.4334 9.4334 15.3398 15.3398 15.3953 15.3953 16.8541 16.8541 18.3393 18.3393 20.5583 20.5583 22.1074 22.1074 24.2558 24.2558 24.3835 24.3835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1164 PWs) bands (ev): 3.3531 3.3531 4.2177 4.2177 5.8736 5.8736 7.2585 7.2585 7.6018 7.6018 8.0180 8.0180 8.5118 8.5118 9.6329 9.6329 11.7057 11.7057 12.3262 12.3262 16.4854 16.4854 17.3096 17.3096 19.0872 19.0872 20.0166 20.0166 20.4858 20.4858 20.8572 20.8572 25.3643 25.3644 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1164 PWs) bands (ev): 3.5713 3.5713 3.7317 3.7317 6.1504 6.1504 7.1704 7.1704 7.6343 7.6343 8.0747 8.0747 8.3919 8.3919 10.4705 10.4705 10.5802 10.5802 13.6585 13.6585 15.0681 15.0681 17.7623 17.7623 19.0977 19.0977 19.2499 19.2499 19.9385 19.9385 23.3796 23.3796 24.0688 24.0688 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1166 PWs) bands (ev): 3.4185 3.4185 4.6413 4.6413 5.5620 5.5620 7.2934 7.2934 7.5521 7.5521 8.0205 8.0205 8.6955 8.6955 9.1797 9.1797 10.3538 10.3538 14.0510 14.0510 15.4972 15.4972 17.9220 17.9220 18.9214 18.9214 19.4197 19.4197 20.9656 20.9656 22.4515 22.4515 24.8496 24.8496 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1169 PWs) bands (ev): 3.8138 3.8138 4.4729 4.4729 5.4389 5.4389 7.3055 7.3055 7.6254 7.6254 8.0791 8.0791 8.4241 8.4241 9.3662 9.3662 9.8416 9.8416 13.6066 13.6066 16.2088 16.2088 16.8528 16.8528 19.6232 19.6232 20.0059 20.0059 21.1800 21.1800 23.8425 23.8425 24.5315 24.5315 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1154 PWs) bands (ev): 4.2626 4.2626 4.2992 4.2992 5.0601 5.0601 7.4854 7.4854 7.6599 7.6599 8.0541 8.0541 8.2410 8.2410 9.2063 9.2063 10.6382 10.6382 12.2043 12.2043 16.3023 16.3023 18.2398 18.2398 18.7581 18.7581 21.2177 21.2177 21.5306 21.5306 21.8177 21.8177 25.7273 25.7273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.0318 ev ! total energy = -139.57243630 Ry Harris-Foulkes estimate = -139.57243630 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.01616719 Ry hartree contribution = 22.49086529 Ry xc contribution = -39.62645481 Ry ewald contribution = -130.45293694 Ry smearing contrib. (-TS) = -0.00007702 Ry convergence has been achieved in 8 iterations Writing output data file CdGeP2.save init_run : 1.17s CPU 1.53s WALL ( 1 calls) electrons : 27.08s CPU 29.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.93s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.75s CPU 24.07s WALL ( 9 calls) sum_band : 4.65s CPU 4.69s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.64s CPU 0.68s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 1235 calls) cegterg : 20.97s CPU 21.55s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.81s CPU 1.80s WALL ( 585 calls) addusdens : 0.54s CPU 0.54s WALL ( 9 calls) Called by *egterg: h_psi : 11.16s CPU 11.57s WALL ( 2531 calls) s_psi : 0.91s CPU 0.87s WALL ( 2531 calls) g_psi : 0.01s CPU 0.02s WALL ( 1881 calls) cdiaghg : 8.16s CPU 8.28s WALL ( 2401 calls) cegterg:over : 0.48s CPU 0.49s WALL ( 1881 calls) cegterg:upda : 0.30s CPU 0.33s WALL ( 1881 calls) cegterg:last : 0.14s CPU 0.13s WALL ( 586 calls) cdiaghg:chol : 0.42s CPU 0.43s WALL ( 2401 calls) cdiaghg:inve : 0.18s CPU 0.21s WALL ( 2401 calls) cdiaghg:para : 0.44s CPU 0.50s WALL ( 4802 calls) Called by h_psi: h_psi:vloc : 9.32s CPU 9.59s WALL ( 2531 calls) h_psi:vnl : 1.83s CPU 1.97s WALL ( 2531 calls) add_vuspsi : 0.96s CPU 1.08s WALL ( 2531 calls) General routines calbec : 1.13s CPU 1.14s WALL ( 3116 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 9.56s CPU 9.90s WALL ( 275572 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.30s CPU 5.37s WALL ( 275917 calls) PWSCF : 31.46s CPU 40.24s WALL This run was terminated on: 16:45:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=