Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 86 36 10 3168 863 136 Max 87 37 11 3170 884 141 Sum 3103 1309 379 114067 31415 4957 bravais-lattice index = 14 lattice parameter (alat) = 10.1942 a.u. unit-cell volume = 749.0992 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.194160 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 114067 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 31415 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 224, 72) NL pseudopotentials 0.35 Mb ( 112, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3169) G-vector shells 0.01 Mb ( 686) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 224, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 59.98960, renormalised to 60.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 58.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 14.3 secs total energy = -410.80080832 Ry Harris-Foulkes estimate = -411.31194995 Ry estimated scf accuracy < 0.70478698 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.3 total cpu time spent up to now is 22.9 secs total energy = -410.98090244 Ry Harris-Foulkes estimate = -411.62351960 Ry estimated scf accuracy < 1.47577588 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.7 total cpu time spent up to now is 29.7 secs total energy = -411.22130801 Ry Harris-Foulkes estimate = -411.22313648 Ry estimated scf accuracy < 0.00549021 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.15E-06, avg # of iterations = 17.0 total cpu time spent up to now is 47.3 secs total energy = -411.24533704 Ry Harris-Foulkes estimate = -411.25169696 Ry estimated scf accuracy < 0.03482472 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.15E-06, avg # of iterations = 3.5 total cpu time spent up to now is 52.8 secs total energy = -411.24323289 Ry Harris-Foulkes estimate = -411.24622701 Ry estimated scf accuracy < 0.01371029 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-06, avg # of iterations = 4.7 total cpu time spent up to now is 59.9 secs total energy = -411.24355793 Ry Harris-Foulkes estimate = -411.24429602 Ry estimated scf accuracy < 0.00272193 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-06, avg # of iterations = 3.7 total cpu time spent up to now is 65.8 secs total energy = -411.24387315 Ry Harris-Foulkes estimate = -411.24396910 Ry estimated scf accuracy < 0.00048271 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 5.2 total cpu time spent up to now is 75.5 secs total energy = -411.24414402 Ry Harris-Foulkes estimate = -411.24414636 Ry estimated scf accuracy < 0.00000741 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.9 total cpu time spent up to now is 83.1 secs total energy = -411.24414700 Ry Harris-Foulkes estimate = -411.24414720 Ry estimated scf accuracy < 0.00000126 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 3.3 total cpu time spent up to now is 89.1 secs total energy = -411.24414698 Ry Harris-Foulkes estimate = -411.24414719 Ry estimated scf accuracy < 0.00000070 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.7 total cpu time spent up to now is 94.3 secs total energy = -411.24414704 Ry Harris-Foulkes estimate = -411.24414707 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 4.3 total cpu time spent up to now is 103.6 secs total energy = -411.24414711 Ry Harris-Foulkes estimate = -411.24414712 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 1.0 total cpu time spent up to now is 108.2 secs total energy = -411.24414711 Ry Harris-Foulkes estimate = -411.24414711 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.6 total cpu time spent up to now is 113.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -26.9466 -26.9466 -26.8672 -26.8672 -8.3253 -8.3253 -8.1298 -8.1298 -7.9567 -7.9567 -7.9567 -7.9567 -7.7507 -7.7507 -7.7507 -7.7507 4.8978 4.8978 7.4474 7.4474 7.6661 7.6661 7.7568 7.7568 7.7568 7.7568 8.7930 8.7930 8.7930 8.7930 9.0299 9.0299 9.0299 9.0299 9.6558 9.6558 11.6976 11.6976 11.6976 11.6976 11.9098 11.9098 11.9098 11.9098 12.1816 12.1816 12.5495 12.5495 12.6592 12.6592 12.6592 12.6592 13.7783 13.7783 13.7783 13.7783 14.0875 14.0875 14.3038 14.3038 14.3147 14.3147 14.5054 14.5054 14.5054 14.5054 14.6457 14.6457 14.6458 14.6458 16.7469 16.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6593 0.6593 0.6593 0.6593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3918 PWs) bands (ev): -26.9426 -26.9426 -26.8712 -26.8712 -8.3194 -8.3194 -8.1536 -8.1536 -7.9620 -7.9620 -7.9308 -7.9308 -7.7625 -7.7625 -7.7453 -7.7453 5.1479 5.1479 7.6387 7.6387 7.7737 7.7737 7.8709 7.8709 7.8994 7.8994 8.8525 8.8525 8.8883 8.8883 9.0361 9.0361 9.1273 9.1273 9.7163 9.7163 11.3898 11.3898 11.4925 11.4925 11.7603 11.7603 11.8153 11.8153 11.9527 11.9527 12.2324 12.2324 12.4554 12.4554 12.5604 12.5604 12.8455 12.8455 13.2921 13.2921 13.4021 13.4021 14.2112 14.2112 14.3487 14.3487 14.5144 14.5144 14.8002 14.8002 15.1708 15.1708 15.4777 15.4777 16.7184 16.7184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3897 PWs) bands (ev): -26.9329 -26.9329 -26.8807 -26.8807 -8.3047 -8.3047 -8.1968 -8.1968 -7.9712 -7.9712 -7.8822 -7.8822 -7.7874 -7.7874 -7.7350 -7.7350 5.7468 5.7468 8.0016 8.0016 8.1165 8.1165 8.1882 8.1882 8.2361 8.2361 8.9032 8.9032 9.1389 9.1389 9.2167 9.2167 9.4939 9.4939 9.9619 9.9619 10.5837 10.5837 10.9070 10.9070 10.9733 10.9733 11.1430 11.1430 11.4182 11.4182 11.5136 11.5136 11.9510 11.9510 11.9759 11.9759 12.4613 12.4613 12.5790 12.5790 12.9176 12.9176 14.4514 14.4514 14.5498 14.5498 14.9007 14.9007 15.3383 15.3383 15.8178 15.8178 16.0778 16.0778 16.4501 16.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3906 PWs) bands (ev): -26.9263 -26.9263 -26.8872 -26.8872 -8.2941 -8.2941 -8.2204 -8.2204 -7.9755 -7.9755 -7.8535 -7.8535 -7.8055 -7.8055 -7.7302 -7.7302 6.1138 6.1138 8.2427 8.2427 8.3180 8.3180 8.4536 8.4536 8.6272 8.6272 8.8534 8.8534 9.3924 9.3924 9.5574 9.5574 9.7972 9.7972 9.8840 9.8840 9.9498 9.9498 10.4527 10.4527 10.4655 10.4655 10.6545 10.6545 10.7261 10.7261 11.0926 11.0926 11.8316 11.8316 11.9362 11.9362 12.2514 12.2514 12.5577 12.5577 12.8145 12.8145 14.5170 14.5170 14.6736 14.6736 15.1800 15.1800 15.5789 15.5789 16.1376 16.1376 16.2139 16.2139 16.2410 16.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3918 PWs) bands (ev): -26.9426 -26.9426 -26.8712 -26.8712 -8.3194 -8.3194 -8.1536 -8.1536 -7.9620 -7.9620 -7.9308 -7.9308 -7.7625 -7.7625 -7.7453 -7.7453 5.1479 5.1479 7.6387 7.6387 7.7737 7.7737 7.8709 7.8709 7.8994 7.8994 8.8525 8.8525 8.8883 8.8883 9.0361 9.0361 9.1273 9.1273 9.7163 9.7163 11.3898 11.3898 11.4925 11.4925 11.7603 11.7603 11.8153 11.8153 11.9527 11.9527 12.2324 12.2324 12.4554 12.4554 12.5604 12.5604 12.8455 12.8455 13.2921 13.2921 13.4021 13.4021 14.2112 14.2112 14.3487 14.3487 14.5144 14.5144 14.8002 14.8002 15.1708 15.1708 15.4777 15.4777 16.7184 16.7184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3927 PWs) bands (ev): -26.9412 -26.9412 -26.8726 -26.8726 -8.3173 -8.3173 -8.1608 -8.1608 -7.9509 -7.9509 -7.9372 -7.9372 -7.7584 -7.7584 -7.7499 -7.7499 5.2375 5.2375 7.7090 7.7090 7.7417 7.7417 7.9362 7.9362 7.9891 7.9891 8.8363 8.8363 8.9416 8.9416 9.0623 9.0623 9.1479 9.1479 9.7385 9.7385 11.3513 11.3513 11.4148 11.4148 11.6855 11.6855 11.6998 11.6998 11.9300 11.9300 12.2173 12.2173 12.3076 12.3076 12.5165 12.5165 12.9688 12.9688 13.1400 13.1400 13.2814 13.2814 13.6492 13.6492 14.0934 14.0934 14.6566 14.6566 15.1241 15.1241 15.4356 15.4356 15.4754 15.4754 16.7248 16.7248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.3402 ( 3935 PWs) bands (ev): -26.9329 -26.9329 -26.8807 -26.8807 -8.3056 -8.3056 -8.1955 -8.1955 -7.9613 -7.9613 -7.8988 -7.8988 -7.7777 -7.7777 -7.7391 -7.7391 5.7562 5.7562 7.8527 7.8527 8.1091 8.1091 8.2288 8.2288 8.2990 8.2990 8.9201 8.9201 9.0258 9.0258 9.2310 9.2310 9.4266 9.4266 9.9465 9.9465 10.6932 10.6932 10.9378 10.9378 11.1755 11.1755 11.3495 11.3495 11.4686 11.4686 11.6260 11.6260 11.8188 11.8188 12.1066 12.1066 12.3993 12.3993 12.5973 12.5973 13.1214 13.1214 13.6318 13.6318 13.9395 13.9395 14.7962 14.7962 15.6410 15.6410 15.9801 15.9801 16.0994 16.0994 16.6126 16.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.6804 ( 3952 PWs) bands (ev): -26.9237 -26.9237 -26.8898 -26.8898 -8.2929 -8.2929 -8.2250 -8.2250 -7.9722 -7.9722 -7.8572 -7.8572 -7.8041 -7.8041 -7.7290 -7.7290 6.3028 6.3028 8.1607 8.1607 8.4366 8.4366 8.5062 8.5062 8.6990 8.6990 8.8892 8.8892 9.3026 9.3026 9.4390 9.4390 9.6896 9.6896 9.9353 9.9353 10.0198 10.0198 10.3605 10.3605 10.4810 10.4810 10.7131 10.7131 10.9179 10.9179 11.2171 11.2171 11.7098 11.7098 11.9152 11.9152 12.2938 12.2938 12.3766 12.3766 12.7588 12.7588 13.6979 13.6979 14.0002 14.0002 15.0880 15.0880 15.8605 15.8605 16.2821 16.2821 16.3336 16.3336 16.5206 16.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3944 PWs) bands (ev): -26.9264 -26.9264 -26.8871 -26.8871 -8.2969 -8.2969 -8.2169 -8.2169 -7.9728 -7.9728 -7.8613 -7.8613 -7.8024 -7.8024 -7.7295 -7.7295 6.1515 6.1515 8.1103 8.1103 8.3641 8.3641 8.4300 8.4300 8.5359 8.5359 8.8926 8.8926 9.2331 9.2331 9.3167 9.3167 9.6450 9.6450 9.9942 9.9942 10.1300 10.1300 10.3874 10.3874 10.6404 10.6404 10.9809 10.9809 11.0912 11.0912 11.3990 11.3990 11.7796 11.7796 11.9435 11.9435 12.3461 12.3461 12.4128 12.4128 12.8423 12.8423 13.6706 13.6706 13.8885 13.8885 15.2438 15.2438 15.7209 15.7209 16.2375 16.2375 16.3782 16.3782 16.4621 16.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3949 PWs) bands (ev): -26.9365 -26.9365 -26.8772 -26.8772 -8.3107 -8.3107 -8.1818 -8.1818 -7.9658 -7.9658 -7.9026 -7.9026 -7.7772 -7.7772 -7.7387 -7.7387 5.5332 5.5332 7.8727 7.8727 7.9384 7.9384 8.0765 8.0765 8.1385 8.1385 8.9015 8.9015 8.9624 8.9624 9.1261 9.1261 9.3316 9.3316 9.8654 9.8654 10.9040 10.9040 11.1801 11.1801 11.4154 11.4154 11.5182 11.5182 11.6436 11.6436 11.7516 11.7516 11.9698 11.9698 12.2837 12.2837 12.4664 12.4664 13.0704 13.0704 13.3258 13.3258 13.5935 13.5935 13.8661 13.8661 14.9180 14.9180 15.3470 15.3470 15.7060 15.7060 16.0525 16.0525 16.5879 16.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3897 PWs) bands (ev): -26.9329 -26.9329 -26.8807 -26.8807 -8.3047 -8.3047 -8.1968 -8.1968 -7.9712 -7.9712 -7.8822 -7.8822 -7.7874 -7.7874 -7.7350 -7.7350 5.7468 5.7468 8.0016 8.0016 8.1165 8.1165 8.1882 8.1882 8.2361 8.2361 8.9032 8.9032 9.1389 9.1389 9.2167 9.2167 9.4939 9.4939 9.9619 9.9619 10.5837 10.5837 10.9070 10.9070 10.9733 10.9733 11.1430 11.1430 11.4182 11.4182 11.5135 11.5135 11.9510 11.9510 11.9759 11.9759 12.4613 12.4613 12.5790 12.5790 12.9176 12.9176 14.4513 14.4513 14.5498 14.5498 14.9007 14.9007 15.3383 15.3383 15.8178 15.8178 16.0778 16.0778 16.4501 16.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3935 PWs) bands (ev): -26.9329 -26.9329 -26.8807 -26.8807 -8.3056 -8.3056 -8.1955 -8.1955 -7.9613 -7.9613 -7.8988 -7.8988 -7.7777 -7.7777 -7.7391 -7.7391 5.7562 5.7562 7.8527 7.8527 8.1091 8.1091 8.2288 8.2288 8.2990 8.2990 8.9201 8.9201 9.0258 9.0258 9.2310 9.2310 9.4266 9.4266 9.9465 9.9465 10.6932 10.6932 10.9378 10.9378 11.1755 11.1755 11.3495 11.3495 11.4686 11.4686 11.6260 11.6260 11.8188 11.8188 12.1066 12.1066 12.3993 12.3993 12.5973 12.5973 13.1214 13.1214 13.6318 13.6318 13.9395 13.9395 14.7962 14.7962 15.6410 15.6410 15.9801 15.9801 16.0994 16.0994 16.6127 16.6127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2722 ( 3980 PWs) bands (ev): -26.9265 -26.9265 -26.8871 -26.8871 -8.2963 -8.2963 -8.2166 -8.2166 -7.9375 -7.9375 -7.9185 -7.9185 -7.7627 -7.7627 -7.7488 -7.7488 6.1610 6.1610 7.7288 7.7288 8.3917 8.3917 8.5291 8.5291 8.6123 8.6123 8.9708 8.9708 9.1177 9.1177 9.4734 9.4734 9.4936 9.4936 10.0686 10.0686 10.3210 10.3210 10.6508 10.6508 11.0356 11.0356 11.0905 11.0905 11.1807 11.1807 11.4601 11.4601 11.5493 11.5493 11.7694 11.7694 12.2660 12.2660 12.3671 12.3671 12.5087 12.5087 13.0043 13.0043 14.1362 14.1362 14.8904 14.8904 15.9014 15.9014 16.0087 16.0087 16.5085 16.5085 16.7745 16.7745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.7485 ( 3961 PWs) bands (ev): -26.9166 -26.9166 -26.8969 -26.8969 -8.2835 -8.2835 -8.2408 -8.2408 -7.9554 -7.9554 -7.8856 -7.8856 -7.7816 -7.7816 -7.7347 -7.7347 6.7715 6.7715 7.7125 7.7125 8.6492 8.6492 8.8586 8.8586 8.9618 8.9618 9.1183 9.1183 9.2775 9.2775 9.4641 9.4641 9.5963 9.5963 9.9796 9.9796 10.1225 10.1225 10.2152 10.2152 10.4822 10.4822 10.6714 10.6714 10.8794 10.8794 11.0350 11.0350 11.3672 11.3672 11.6765 11.6765 12.0637 12.0637 12.2259 12.2259 12.5187 12.5187 12.8828 12.8828 14.0350 14.0350 14.7324 14.7324 16.0795 16.0795 16.3020 16.3020 16.6705 16.6705 17.0283 17.0293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.5443 ( 3945 PWs) bands (ev): -26.9165 -26.9165 -26.8969 -26.8969 -8.2861 -8.2861 -8.2386 -8.2386 -7.9701 -7.9701 -7.8515 -7.8515 -7.8090 -7.8090 -7.7259 -7.7259 6.7659 6.7659 8.0497 8.0497 8.6161 8.6161 8.7049 8.7049 8.9765 8.9765 9.0165 9.0165 9.2183 9.2183 9.2777 9.2777 9.4384 9.4384 9.8137 9.8137 9.9032 9.9032 10.3576 10.3576 10.5313 10.5313 10.7896 10.7896 11.1145 11.1145 11.1828 11.1828 11.5803 11.5803 11.7522 11.7522 11.9700 11.9700 12.1049 12.1049 12.6807 12.6807 12.9974 12.9974 13.6112 13.6112 15.0368 15.0368 16.0246 16.0246 16.4173 16.4173 16.5172 16.5172 16.8299 16.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3944 PWs) bands (ev): -26.9264 -26.9264 -26.8871 -26.8871 -8.2969 -8.2969 -8.2169 -8.2169 -7.9728 -7.9728 -7.8613 -7.8613 -7.8024 -7.8024 -7.7295 -7.7295 6.1515 6.1515 8.1103 8.1103 8.3641 8.3641 8.4300 8.4300 8.5359 8.5359 8.8926 8.8926 9.2331 9.2331 9.3167 9.3167 9.6450 9.6450 9.9942 9.9942 10.1300 10.1300 10.3874 10.3874 10.6404 10.6404 10.9809 10.9809 11.0912 11.0912 11.3990 11.3990 11.7796 11.7796 11.9435 11.9435 12.3461 12.3461 12.4128 12.4128 12.8423 12.8423 13.6706 13.6706 13.8885 13.8885 15.2438 15.2438 15.7209 15.7209 16.2375 16.2375 16.3782 16.3782 16.4621 16.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0006 0.0006 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 0.2041 ( 3906 PWs) bands (ev): -26.9263 -26.9263 -26.8872 -26.8872 -8.2941 -8.2941 -8.2204 -8.2204 -7.9755 -7.9755 -7.8535 -7.8535 -7.8055 -7.8055 -7.7302 -7.7302 6.1138 6.1138 8.2427 8.2427 8.3180 8.3180 8.4536 8.4536 8.6272 8.6272 8.8534 8.8534 9.3924 9.3924 9.5574 9.5574 9.7972 9.7972 9.8840 9.8840 9.9498 9.9498 10.4527 10.4527 10.4655 10.4655 10.6545 10.6545 10.7261 10.7261 11.0925 11.0925 11.8316 11.8316 11.9362 11.9362 12.2514 12.2514 12.5577 12.5577 12.8145 12.8145 14.5170 14.5170 14.6736 14.6736 15.1800 15.1800 15.5789 15.5789 16.1376 16.1376 16.2139 16.2139 16.2410 16.2410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3952 PWs) bands (ev): -26.9237 -26.9237 -26.8898 -26.8898 -8.2929 -8.2929 -8.2250 -8.2250 -7.9722 -7.9722 -7.8572 -7.8572 -7.8041 -7.8041 -7.7290 -7.7290 6.3028 6.3028 8.1607 8.1607 8.4366 8.4366 8.5062 8.5062 8.6990 8.6990 8.8892 8.8892 9.3026 9.3026 9.4390 9.4390 9.6895 9.6895 9.9353 9.9353 10.0198 10.0198 10.3605 10.3605 10.4810 10.4810 10.7131 10.7131 10.9179 10.9179 11.2171 11.2171 11.7098 11.7098 11.9152 11.9152 12.2938 12.2938 12.3766 12.3766 12.7588 12.7588 13.6979 13.6979 14.0002 14.0002 15.0880 15.0880 15.8605 15.8605 16.2821 16.2821 16.3336 16.3336 16.5206 16.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3961 PWs) bands (ev): -26.9166 -26.9166 -26.8969 -26.8969 -8.2835 -8.2835 -8.2408 -8.2408 -7.9554 -7.9554 -7.8856 -7.8856 -7.7816 -7.7816 -7.7347 -7.7347 6.7715 6.7715 7.7125 7.7125 8.6492 8.6492 8.8586 8.8586 8.9618 8.9618 9.1183 9.1183 9.2775 9.2775 9.4641 9.4641 9.5963 9.5963 9.9796 9.9796 10.1225 10.1225 10.2152 10.2152 10.4822 10.4822 10.6714 10.6714 10.8794 10.8794 11.0350 11.0350 11.3672 11.3672 11.6765 11.6765 12.0637 12.0637 12.2259 12.2259 12.5187 12.5187 12.8828 12.8828 14.0350 14.0350 14.7324 14.7324 16.0795 16.0795 16.3020 16.3020 16.6705 16.6705 17.0280 17.0280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3984 PWs) bands (ev): -26.9067 -26.9067 -26.9067 -26.9067 -8.2638 -8.2638 -8.2638 -8.2638 -7.9237 -7.9237 -7.9237 -7.9237 -7.7538 -7.7538 -7.7538 -7.7538 7.2630 7.2630 7.2630 7.2630 8.8981 8.8981 8.8981 8.8981 9.2299 9.2299 9.2299 9.2299 9.4662 9.4662 9.4662 9.4662 9.8292 9.8292 9.8292 9.8292 10.2441 10.2441 10.2441 10.2441 10.3702 10.3702 10.3702 10.3702 10.7091 10.7091 10.7091 10.7091 11.2234 11.2234 11.2234 11.2234 12.0690 12.0690 12.0690 12.0690 12.5939 12.5939 12.5939 12.5939 14.5320 14.5320 14.5320 14.5320 16.1295 16.1295 16.1295 16.1295 16.9877 16.9877 16.9877 16.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.2041 ( 3935 PWs) bands (ev): -26.9329 -26.9329 -26.8807 -26.8807 -8.3056 -8.3056 -8.1955 -8.1955 -7.9613 -7.9613 -7.8988 -7.8988 -7.7777 -7.7777 -7.7391 -7.7391 5.7562 5.7562 7.8527 7.8527 8.1091 8.1091 8.2288 8.2288 8.2990 8.2990 8.9201 8.9201 9.0258 9.0258 9.2310 9.2310 9.4266 9.4266 9.9465 9.9465 10.6932 10.6932 10.9378 10.9378 11.1755 11.1755 11.3495 11.3495 11.4686 11.4686 11.6260 11.6260 11.8188 11.8188 12.1066 12.1066 12.3993 12.3993 12.5973 12.5973 13.1214 13.1214 13.6318 13.6318 13.9395 13.9395 14.7962 14.7962 15.6410 15.6410 15.9801 15.9801 16.0994 16.0994 16.6126 16.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.0000 ( 3949 PWs) bands (ev): -26.9365 -26.9365 -26.8772 -26.8772 -8.3107 -8.3107 -8.1818 -8.1818 -7.9658 -7.9658 -7.9026 -7.9026 -7.7772 -7.7772 -7.7387 -7.7387 5.5332 5.5332 7.8727 7.8727 7.9384 7.9384 8.0765 8.0765 8.1385 8.1385 8.9015 8.9015 8.9624 8.9624 9.1261 9.1261 9.3316 9.3316 9.8654 9.8654 10.9040 10.9040 11.1801 11.1801 11.4154 11.4154 11.5182 11.5182 11.6436 11.6436 11.7516 11.7516 11.9698 11.9698 12.2837 12.2837 12.4664 12.4664 13.0704 13.0704 13.3258 13.3258 13.5935 13.5935 13.8661 13.8661 14.9180 14.9180 15.3470 15.3470 15.7060 15.7060 16.0525 16.0525 16.5880 16.5880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3951 PWs) bands (ev): -26.9238 -26.9238 -26.8897 -26.8897 -8.2940 -8.2940 -8.2231 -8.2231 -7.9653 -7.9653 -7.8739 -7.8739 -7.7926 -7.7926 -7.7314 -7.7314 6.3360 6.3360 7.9124 7.9124 8.4697 8.4697 8.5705 8.5705 8.6576 8.6576 9.0220 9.0220 9.1369 9.1369 9.3930 9.3930 9.5656 9.5656 10.0017 10.0017 10.1652 10.1652 10.3886 10.3886 10.6240 10.6240 11.0162 11.0162 11.1113 11.1113 11.3186 11.3186 11.5902 11.5902 11.9385 11.9385 12.1576 12.1576 12.3909 12.3909 12.6428 12.6428 13.4077 13.4077 13.8174 13.8174 14.6062 14.6062 16.2200 16.2200 16.3224 16.3224 16.4150 16.4150 16.6111 16.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0983 0.0983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3954 PWs) bands (ev): -26.9165 -26.9165 -26.8970 -26.8970 -8.2861 -8.2861 -8.2388 -8.2388 -7.9700 -7.9700 -7.8520 -7.8520 -7.8085 -7.8085 -7.7260 -7.7260 6.7745 6.7745 7.9973 7.9973 8.6390 8.6390 8.7363 8.7363 8.8309 8.8309 9.0708 9.0708 9.1943 9.1943 9.3532 9.3532 9.5684 9.5684 9.8544 9.8544 10.0004 10.0004 10.2229 10.2229 10.5068 10.5068 10.7065 10.7065 10.9800 10.9800 11.1907 11.1907 11.4827 11.4827 11.8437 11.8437 11.9753 11.9753 12.1849 12.1849 12.6339 12.6339 13.1811 13.1811 13.7959 13.7959 14.5414 14.5414 16.3894 16.3894 16.4648 16.4648 16.5081 16.5081 16.6069 16.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3463 0.3463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3952 PWs) bands (ev): -26.9237 -26.9237 -26.8898 -26.8898 -8.2929 -8.2929 -8.2250 -8.2250 -7.9722 -7.9722 -7.8572 -7.8572 -7.8041 -7.8041 -7.7290 -7.7290 6.3028 6.3028 8.1607 8.1607 8.4366 8.4366 8.5062 8.5062 8.6990 8.6990 8.8892 8.8892 9.3026 9.3026 9.4390 9.4390 9.6895 9.6895 9.9353 9.9353 10.0198 10.0198 10.3605 10.3605 10.4810 10.4810 10.7131 10.7131 10.9179 10.9179 11.2171 11.2171 11.7098 11.7098 11.9152 11.9152 12.2938 12.2938 12.3766 12.3766 12.7588 12.7588 13.6979 13.6979 14.0002 14.0002 15.0880 15.0880 15.8605 15.8605 16.2821 16.2821 16.3336 16.3336 16.5206 16.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3944 PWs) bands (ev): -26.9264 -26.9264 -26.8871 -26.8871 -8.2969 -8.2969 -8.2169 -8.2169 -7.9728 -7.9728 -7.8612 -7.8612 -7.8024 -7.8024 -7.7295 -7.7295 6.1515 6.1515 8.1103 8.1103 8.3641 8.3641 8.4300 8.4300 8.5359 8.5359 8.8926 8.8926 9.2331 9.2331 9.3167 9.3167 9.6450 9.6450 9.9942 9.9942 10.1300 10.1300 10.3874 10.3874 10.6404 10.6404 10.9809 10.9809 11.0912 11.0912 11.3990 11.3990 11.7796 11.7796 11.9435 11.9435 12.3461 12.3461 12.4128 12.4128 12.8423 12.8423 13.6706 13.6706 13.8885 13.8885 15.2438 15.2438 15.7209 15.7209 16.2375 16.2375 16.3782 16.3782 16.4621 16.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3951 PWs) bands (ev): -26.9238 -26.9238 -26.8897 -26.8897 -8.2940 -8.2940 -8.2231 -8.2231 -7.9653 -7.9653 -7.8739 -7.8739 -7.7926 -7.7926 -7.7314 -7.7314 6.3360 6.3360 7.9124 7.9124 8.4697 8.4697 8.5705 8.5705 8.6576 8.6576 9.0220 9.0220 9.1369 9.1369 9.3930 9.3930 9.5656 9.5656 10.0017 10.0017 10.1652 10.1652 10.3886 10.3886 10.6240 10.6240 11.0162 11.0162 11.1113 11.1113 11.3186 11.3186 11.5902 11.5902 11.9385 11.9385 12.1576 12.1576 12.3909 12.3909 12.6428 12.6428 13.4077 13.4077 13.8174 13.8174 14.6062 14.6062 16.2200 16.2200 16.3224 16.3224 16.4150 16.4150 16.6111 16.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0983 0.0983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3961 PWs) bands (ev): -26.9166 -26.9166 -26.8969 -26.8969 -8.2835 -8.2835 -8.2408 -8.2408 -7.9554 -7.9554 -7.8856 -7.8856 -7.7816 -7.7816 -7.7347 -7.7347 6.7715 6.7715 7.7125 7.7125 8.6492 8.6492 8.8586 8.8586 8.9618 8.9618 9.1183 9.1183 9.2775 9.2775 9.4641 9.4641 9.5963 9.5963 9.9796 9.9796 10.1225 10.1225 10.2152 10.2152 10.4822 10.4822 10.6714 10.6714 10.8794 10.8794 11.0350 11.0350 11.3672 11.3672 11.6765 11.6765 12.0637 12.0637 12.2259 12.2259 12.5187 12.5187 12.8828 12.8828 14.0350 14.0350 14.7324 14.7324 16.0795 16.0795 16.3020 16.3020 16.6705 16.6705 17.0280 17.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6736-0.2722 ( 3944 PWs) bands (ev): -26.9067 -26.9067 -26.9067 -26.9067 -8.2778 -8.2778 -8.2502 -8.2502 -7.9618 -7.9618 -7.8701 -7.8701 -7.7928 -7.7928 -7.7290 -7.7290 7.3693 7.3693 7.3737 7.3737 8.7422 8.7422 8.8505 8.8505 9.0208 9.0208 9.2303 9.2303 9.2813 9.2813 9.4074 9.4074 9.7480 9.7480 9.7997 9.7997 10.0987 10.0987 10.1133 10.1133 10.3472 10.3472 10.6574 10.6574 10.7583 10.7583 11.0379 11.0379 11.2710 11.2710 11.6628 11.6628 11.9666 11.9666 12.0846 12.0846 12.6914 12.6914 12.7686 12.7686 14.0835 14.0835 14.2642 14.2642 16.3765 16.3765 16.3920 16.3920 16.7505 16.7505 16.8169 16.8169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6736-0.0680 ( 3954 PWs) bands (ev): -26.9165 -26.9165 -26.8970 -26.8970 -8.2861 -8.2861 -8.2388 -8.2388 -7.9700 -7.9700 -7.8520 -7.8520 -7.8085 -7.8085 -7.7260 -7.7260 6.7745 6.7745 7.9973 7.9973 8.6390 8.6390 8.7363 8.7363 8.8309 8.8309 9.0708 9.0708 9.1943 9.1943 9.3532 9.3532 9.5684 9.5684 9.8543 9.8543 10.0004 10.0004 10.2229 10.2229 10.5068 10.5068 10.7065 10.7065 10.9800 10.9800 11.1907 11.1907 11.4827 11.4827 11.8437 11.8437 11.9753 11.9753 12.1849 12.1849 12.6339 12.6339 13.1811 13.1811 13.7959 13.7959 14.5414 14.5414 16.3894 16.3894 16.4648 16.4648 16.5081 16.5081 16.6069 16.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3463 0.3463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3945 PWs) bands (ev): -26.9165 -26.9165 -26.8969 -26.8969 -8.2861 -8.2861 -8.2386 -8.2386 -7.9701 -7.9701 -7.8515 -7.8515 -7.8090 -7.8090 -7.7259 -7.7259 6.7659 6.7659 8.0497 8.0497 8.6161 8.6161 8.7049 8.7049 8.9765 8.9765 9.0165 9.0165 9.2183 9.2183 9.2777 9.2777 9.4384 9.4384 9.8137 9.8137 9.9032 9.9032 10.3576 10.3576 10.5313 10.5313 10.7896 10.7896 11.1145 11.1145 11.1828 11.1828 11.5803 11.5803 11.7522 11.7522 11.9700 11.9700 12.1049 12.1049 12.6807 12.6807 12.9974 12.9974 13.6112 13.6112 15.0368 15.0368 16.0246 16.0246 16.4173 16.4173 16.5172 16.5172 16.8299 16.8299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3954 PWs) bands (ev): -26.9165 -26.9165 -26.8970 -26.8970 -8.2861 -8.2861 -8.2388 -8.2388 -7.9700 -7.9700 -7.8520 -7.8520 -7.8085 -7.8085 -7.7260 -7.7260 6.7745 6.7745 7.9973 7.9973 8.6390 8.6390 8.7363 8.7363 8.8309 8.8309 9.0708 9.0708 9.1943 9.1943 9.3532 9.3532 9.5684 9.5684 9.8543 9.8543 10.0004 10.0004 10.2229 10.2229 10.5068 10.5068 10.7065 10.7065 10.9800 10.9800 11.1907 11.1907 11.4827 11.4827 11.8437 11.8437 11.9753 11.9753 12.1849 12.1849 12.6339 12.6339 13.1811 13.1811 13.7959 13.7959 14.5414 14.5414 16.3894 16.3894 16.4648 16.4648 16.5081 16.5081 16.6069 16.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3463 0.3463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7873 ev ! total energy = -411.24414711 Ry Harris-Foulkes estimate = -411.24414711 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -0.31322510 Ry hartree contribution = 51.37311876 Ry xc contribution = -119.33205191 Ry ewald contribution = -342.97175596 Ry smearing contrib. (-TS) = -0.00023290 Ry convergence has been achieved in 14 iterations Writing output data file CaPt2.save init_run : 2.61s CPU 3.21s WALL ( 1 calls) electrons : 104.64s CPU 108.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 89.74s CPU 92.97s WALL ( 14 calls) sum_band : 13.10s CPU 13.23s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.09s WALL ( 15 calls) newd : 1.68s CPU 1.73s WALL ( 15 calls) mix_rho : 0.05s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 928 calls) cegterg : 86.74s CPU 87.66s WALL ( 448 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.01s WALL ( 448 calls) addusdens : 1.14s CPU 1.15s WALL ( 14 calls) Called by *egterg: h_psi : 51.35s CPU 51.81s WALL ( 2634 calls) s_psi : 4.05s CPU 4.04s WALL ( 2634 calls) g_psi : 0.06s CPU 0.09s WALL ( 2154 calls) cdiaghg : 26.03s CPU 26.32s WALL ( 2602 calls) cegterg:over : 2.60s CPU 2.68s WALL ( 2154 calls) cegterg:upda : 2.06s CPU 2.20s WALL ( 2154 calls) cegterg:last : 0.93s CPU 0.89s WALL ( 520 calls) cdiaghg:chol : 1.51s CPU 1.54s WALL ( 2602 calls) cdiaghg:inve : 1.00s CPU 1.07s WALL ( 2602 calls) cdiaghg:para : 1.75s CPU 1.84s WALL ( 5204 calls) Called by h_psi: h_psi:vloc : 43.12s CPU 43.53s WALL ( 2634 calls) h_psi:vnl : 8.15s CPU 8.15s WALL ( 2634 calls) add_vuspsi : 4.61s CPU 4.57s WALL ( 2634 calls) General routines calbec : 4.60s CPU 4.66s WALL ( 3082 calls) fft : 0.19s CPU 0.19s WALL ( 449 calls) ffts : 0.02s CPU 0.03s WALL ( 116 calls) fftw : 46.26s CPU 46.73s WALL ( 457064 calls) interpolate : 0.08s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 15.42s CPU 15.40s WALL ( 457629 calls) PWSCF : 1m50.92s CPU 1m59.05s WALL This run was terminated on: 16:28:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=