Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 5:10 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 56 33 9 1657 742 117 Max 57 34 10 1660 756 121 Sum 2017 1189 349 59679 26933 4285 bravais-lattice index = 14 lattice parameter (alat) = 10.2570 a.u. unit-cell volume = 763.0297 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 10.256963 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 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= 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: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26933 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 198, 32) NL pseudopotentials 0.12 Mb ( 99, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 198, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.96226, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 4.8 secs total energy = -138.50843556 Ry Harris-Foulkes estimate = -138.67964135 Ry estimated scf accuracy < 0.24746484 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.2 total cpu time spent up to now is 7.3 secs total energy = -138.57740298 Ry Harris-Foulkes estimate = -138.65989523 Ry estimated scf accuracy < 0.16072687 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 2.1 total cpu time spent up to now is 9.1 secs total energy = -138.61289684 Ry Harris-Foulkes estimate = -138.61260505 Ry estimated scf accuracy < 0.00188570 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-06, avg # of iterations = 6.7 total cpu time spent up to now is 12.2 secs total energy = -138.61347024 Ry Harris-Foulkes estimate = -138.61349039 Ry estimated scf accuracy < 0.00004555 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 2.4 total cpu time spent up to now is 14.4 secs total energy = -138.61347712 Ry Harris-Foulkes estimate = -138.61347813 Ry estimated scf accuracy < 0.00000511 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.4 total cpu time spent up to now is 16.6 secs total energy = -138.61347891 Ry Harris-Foulkes estimate = -138.61347879 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-10, avg # of iterations = 2.8 total cpu time spent up to now is 18.9 secs total energy = -138.61347903 Ry Harris-Foulkes estimate = -138.61347903 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-10, avg # of iterations = 2.8 total cpu time spent up to now is 21.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -26.9670 -26.9670 -26.9120 -26.9120 -10.7195 -10.7195 -10.5465 -10.5465 -10.4590 -10.4590 -10.4590 -10.4590 -10.2785 -10.2785 -10.2785 -10.2785 -7.6427 -7.6427 2.0363 2.0363 2.3293 2.3293 2.3293 2.3293 4.5245 4.5245 7.6879 7.6879 7.6879 7.6879 9.6342 9.6344 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 k = 0.0000 0.0000 0.2041 ( 3383 PWs) bands (ev): -26.9630 -26.9630 -26.9157 -26.9157 -10.7111 -10.7111 -10.5657 -10.5657 -10.4522 -10.4522 -10.4484 -10.4484 -10.3054 -10.3054 -10.2919 -10.2919 -7.5999 -7.5999 1.9451 1.9451 2.2359 2.2359 2.3559 2.3559 5.0826 5.0826 7.7021 7.7022 7.7045 7.7045 9.0908 9.0908 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 k = 0.0000 0.0000 0.4082 ( 3386 PWs) bands (ev): -26.9526 -26.9526 -26.9255 -26.9255 -10.6893 -10.6893 -10.6105 -10.6105 -10.4362 -10.4362 -10.4183 -10.4183 -10.3566 -10.3566 -10.3276 -10.3276 -7.5188 -7.5188 1.7497 1.7497 2.2379 2.2379 2.4092 2.4092 6.0993 6.0993 7.8024 7.8024 7.8092 7.8092 7.9973 7.9973 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 k = 0.0000 0.0000-0.6124 ( 3354 PWs) bands (ev): -26.9388 -26.9388 -26.9388 -26.9388 -10.6671 -10.6671 -10.6447 -10.6447 -10.4239 -10.4239 -10.3846 -10.3846 -10.3785 -10.3785 -10.3702 -10.3702 -7.4802 -7.4802 1.6826 1.6826 2.2559 2.2559 2.4358 2.4358 6.8831 6.8831 7.0740 7.0740 7.8960 7.8960 7.9061 7.9061 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 k = 0.0000 0.1925-0.0680 ( 3383 PWs) bands (ev): -26.9630 -26.9630 -26.9157 -26.9157 -10.7111 -10.7111 -10.5657 -10.5657 -10.4522 -10.4522 -10.4484 -10.4484 -10.3054 -10.3054 -10.2919 -10.2919 -7.5999 -7.5999 1.9451 1.9451 2.2359 2.2359 2.3559 2.3559 5.0826 5.0826 7.7021 7.7021 7.7045 7.7045 9.0908 9.0908 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 k = 0.0000 0.1925 0.1361 ( 3399 PWs) bands (ev): -26.9620 -26.9620 -26.9166 -26.9166 -10.7122 -10.7122 -10.5788 -10.5788 -10.4707 -10.4707 -10.4217 -10.4217 -10.3293 -10.3293 -10.2715 -10.2715 -7.5867 -7.5867 1.9024 1.9024 2.2310 2.2310 2.3644 2.3644 5.2561 5.2561 7.4136 7.4136 7.8888 7.8888 9.1147 9.1147 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 k = 0.0000 0.1925 0.3402 ( 3402 PWs) bands (ev): -26.9548 -26.9548 -26.9233 -26.9233 -10.7034 -10.7034 -10.6270 -10.6270 -10.4721 -10.4721 -10.3807 -10.3807 -10.3685 -10.3685 -10.2825 -10.2825 -7.5209 -7.5209 1.7643 1.7643 2.2256 2.2256 2.3908 2.3908 6.0299 6.0299 7.2558 7.2558 8.0645 8.0645 8.4266 8.4266 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 k = 0.0000 0.1925-0.6804 ( 3381 PWs) bands (ev): -26.9433 -26.9433 -26.9343 -26.9343 -10.6945 -10.6945 -10.6599 -10.6599 -10.4575 -10.4575 -10.4059 -10.4059 -10.3379 -10.3379 -10.3175 -10.3175 -7.4705 -7.4705 1.7402 1.7402 2.1961 2.1961 2.3986 2.3986 6.5062 6.5062 7.2669 7.2669 8.1001 8.1001 8.1347 8.1347 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 k = 0.0000 0.1925-0.4763 ( 3382 PWs) bands (ev): -26.9467 -26.9467 -26.9310 -26.9310 -10.6982 -10.6982 -10.6419 -10.6419 -10.4478 -10.4478 -10.4081 -10.4081 -10.3652 -10.3652 -10.3034 -10.3034 -7.4825 -7.4825 1.7689 1.7689 2.1828 2.1828 2.3871 2.3871 6.4742 6.4742 7.3046 7.3046 7.9037 7.9037 8.3224 8.3224 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 k = 0.0000 0.1925-0.2722 ( 3393 PWs) bands (ev): -26.9573 -26.9573 -26.9210 -26.9210 -10.7039 -10.7039 -10.5979 -10.5979 -10.4579 -10.4579 -10.4124 -10.4124 -10.3561 -10.3561 -10.2882 -10.2882 -7.5460 -7.5460 1.8340 1.8340 2.2117 2.2117 2.3694 2.3694 5.7603 5.7603 7.6094 7.6094 7.6738 7.6738 8.9176 8.9176 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 k = 0.0000 0.3849-0.1361 ( 3386 PWs) bands (ev): -26.9526 -26.9526 -26.9255 -26.9255 -10.6893 -10.6893 -10.6105 -10.6105 -10.4362 -10.4362 -10.4183 -10.4183 -10.3566 -10.3566 -10.3276 -10.3276 -7.5188 -7.5188 1.7497 1.7497 2.2379 2.2379 2.4092 2.4092 6.0993 6.0993 7.8024 7.8024 7.8092 7.8092 7.9973 7.9973 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 k = 0.0000 0.3849 0.0680 ( 3402 PWs) bands (ev): -26.9548 -26.9548 -26.9233 -26.9233 -10.7034 -10.7034 -10.6270 -10.6270 -10.4721 -10.4721 -10.3807 -10.3807 -10.3685 -10.3685 -10.2825 -10.2825 -7.5209 -7.5209 1.7643 1.7643 2.2256 2.2256 2.3908 2.3908 6.0299 6.0299 7.2558 7.2558 8.0645 8.0645 8.4266 8.4266 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 k = 0.0000 0.3849 0.2722 ( 3399 PWs) bands (ev): -26.9525 -26.9525 -26.9253 -26.9253 -10.7117 -10.7117 -10.6858 -10.6858 -10.4939 -10.4939 -10.3772 -10.3772 -10.3299 -10.3299 -10.2575 -10.2575 -7.4858 -7.4858 1.6566 1.6566 2.2637 2.2637 2.4308 2.4308 6.0199 6.0199 7.4593 7.4593 7.8207 7.8207 8.4040 8.4040 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 k = 0.0000 0.3849-0.7485 ( 3377 PWs) bands (ev): -26.9466 -26.9466 -26.9308 -26.9308 -10.7331 -10.7331 -10.6987 -10.6987 -10.4927 -10.4927 -10.3938 -10.3938 -10.2945 -10.2945 -10.2686 -10.2686 -7.4504 -7.4504 1.6767 1.6767 2.2270 2.2270 2.4161 2.4161 5.9531 5.9531 7.5435 7.5435 8.2064 8.2064 8.6320 8.6321 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 k = 0.0000 0.3849-0.5443 ( 3370 PWs) bands (ev): -26.9387 -26.9387 -26.9387 -26.9387 -10.7307 -10.7307 -10.6742 -10.6742 -10.4687 -10.4687 -10.4184 -10.4184 -10.3084 -10.3084 -10.2850 -10.2850 -7.4491 -7.4491 1.8415 1.8415 2.0646 2.0646 2.3895 2.3895 6.1722 6.1722 7.5282 7.5283 8.3982 8.3982 8.4131 8.4131 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 k = 0.0000 0.3849-0.3402 ( 3382 PWs) bands (ev): -26.9467 -26.9467 -26.9310 -26.9310 -10.6982 -10.6982 -10.6419 -10.6419 -10.4478 -10.4478 -10.4081 -10.4081 -10.3652 -10.3652 -10.3034 -10.3034 -7.4825 -7.4825 1.7689 1.7689 2.1828 2.1828 2.3871 2.3871 6.4742 6.4742 7.3046 7.3046 7.9037 7.9037 8.3224 8.3224 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 k = 0.0000-0.5774 0.2041 ( 3354 PWs) bands (ev): -26.9388 -26.9388 -26.9388 -26.9388 -10.6671 -10.6671 -10.6447 -10.6447 -10.4239 -10.4239 -10.3846 -10.3846 -10.3785 -10.3785 -10.3702 -10.3702 -7.4802 -7.4802 1.6826 1.6826 2.2559 2.2559 2.4358 2.4358 6.8831 6.8831 7.0740 7.0740 7.8960 7.8960 7.9061 7.9061 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 k = 0.0000-0.5774 0.4082 ( 3381 PWs) bands (ev): -26.9433 -26.9433 -26.9343 -26.9343 -10.6945 -10.6945 -10.6599 -10.6599 -10.4575 -10.4575 -10.4059 -10.4059 -10.3379 -10.3379 -10.3175 -10.3175 -7.4705 -7.4705 1.7402 1.7402 2.1961 2.1961 2.3986 2.3986 6.5062 6.5062 7.2669 7.2669 8.1001 8.1001 8.1347 8.1347 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 k = 0.0000-0.5774 0.6124 ( 3377 PWs) bands (ev): -26.9466 -26.9466 -26.9308 -26.9308 -10.7331 -10.7331 -10.6987 -10.6987 -10.4927 -10.4927 -10.3938 -10.3938 -10.2945 -10.2945 -10.2686 -10.2686 -7.4504 -7.4504 1.6767 1.6767 2.2270 2.2270 2.4161 2.4161 5.9531 5.9531 7.5435 7.5435 8.2064 8.2064 8.6320 8.6320 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 k = 0.0000-0.5774-0.4082 ( 3378 PWs) bands (ev): -26.9476 -26.9476 -26.9296 -26.9296 -10.7509 -10.7509 -10.7157 -10.7157 -10.5053 -10.5053 -10.3848 -10.3848 -10.2784 -10.2784 -10.2505 -10.2505 -7.4399 -7.4399 1.5858 1.5858 2.2923 2.2923 2.4618 2.4618 5.7447 5.7447 7.3189 7.3189 8.7732 8.9078 8.9078 9.5877 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 k = 0.1667 0.2887-0.2041 ( 3402 PWs) bands (ev): -26.9548 -26.9548 -26.9233 -26.9233 -10.7034 -10.7034 -10.6270 -10.6270 -10.4721 -10.4721 -10.3807 -10.3807 -10.3685 -10.3685 -10.2825 -10.2825 -7.5209 -7.5209 1.7643 1.7643 2.2256 2.2256 2.3908 2.3908 6.0299 6.0299 7.2558 7.2558 8.0645 8.0645 8.4266 8.4266 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 k = 0.1667 0.2887 0.0000 ( 3393 PWs) bands (ev): -26.9573 -26.9573 -26.9210 -26.9210 -10.7039 -10.7039 -10.5979 -10.5979 -10.4579 -10.4579 -10.4124 -10.4124 -10.3561 -10.3561 -10.2882 -10.2882 -7.5460 -7.5460 1.8341 1.8341 2.2117 2.2117 2.3694 2.3694 5.7603 5.7603 7.6094 7.6094 7.6738 7.6738 8.9176 8.9177 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 k = 0.1667 0.2887-0.8165 ( 3384 PWs) bands (ev): -26.9479 -26.9479 -26.9297 -26.9297 -10.7131 -10.7131 -10.6693 -10.6693 -10.4721 -10.4721 -10.4030 -10.4030 -10.3320 -10.3320 -10.2794 -10.2794 -7.4725 -7.4725 1.7549 1.7549 2.1796 2.1796 2.3867 2.3867 6.2243 6.2243 7.5092 7.5092 8.0239 8.0239 8.2502 8.2502 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 k = 0.1667 0.2887-0.6124 ( 3374 PWs) bands (ev): -26.9387 -26.9387 -26.9387 -26.9387 -10.7281 -10.7281 -10.6785 -10.6785 -10.4560 -10.4560 -10.4321 -10.4321 -10.2972 -10.2972 -10.2936 -10.2936 -7.4491 -7.4491 1.8309 1.8309 2.0817 2.0817 2.3832 2.3832 6.1712 6.1712 7.6803 7.6803 8.0170 8.0170 8.4395 8.4395 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 k = 0.1667-0.6736 0.1361 ( 3381 PWs) bands (ev): -26.9433 -26.9433 -26.9343 -26.9343 -10.6945 -10.6945 -10.6599 -10.6599 -10.4575 -10.4575 -10.4059 -10.4059 -10.3379 -10.3379 -10.3175 -10.3175 -7.4705 -7.4705 1.7402 1.7402 2.1961 2.1961 2.3986 2.3986 6.5062 6.5062 7.2669 7.2669 8.1001 8.1001 8.1347 8.1347 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 k = 0.1667-0.6736 0.3402 ( 3382 PWs) bands (ev): -26.9467 -26.9467 -26.9310 -26.9310 -10.6982 -10.6982 -10.6419 -10.6419 -10.4478 -10.4478 -10.4081 -10.4081 -10.3652 -10.3652 -10.3034 -10.3034 -7.4825 -7.4825 1.7689 1.7689 2.1828 2.1828 2.3871 2.3871 6.4742 6.4742 7.3046 7.3046 7.9037 7.9037 8.3224 8.3224 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 k = 0.1667-0.6736 0.5443 ( 3384 PWs) bands (ev): -26.9479 -26.9479 -26.9297 -26.9297 -10.7131 -10.7131 -10.6693 -10.6693 -10.4721 -10.4721 -10.4030 -10.4030 -10.3320 -10.3320 -10.2794 -10.2794 -7.4725 -7.4725 1.7549 1.7549 2.1796 2.1796 2.3867 2.3867 6.2243 6.2243 7.5092 7.5092 8.0239 8.0239 8.2502 8.2502 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 k = 0.1667-0.6736-0.4763 ( 3377 PWs) bands (ev): -26.9466 -26.9466 -26.9308 -26.9308 -10.7331 -10.7331 -10.6987 -10.6987 -10.4927 -10.4927 -10.3938 -10.3938 -10.2945 -10.2945 -10.2686 -10.2686 -7.4504 -7.4504 1.6767 1.6767 2.2270 2.2270 2.4161 2.4161 5.9531 5.9531 7.5435 7.5435 8.2064 8.2064 8.6321 8.6321 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 k = 0.1667-0.6736-0.2722 ( 3382 PWs) bands (ev): -26.9432 -26.9432 -26.9340 -26.9340 -10.7476 -10.7476 -10.6957 -10.6957 -10.4820 -10.4820 -10.4113 -10.4113 -10.2810 -10.2810 -10.2721 -10.2721 -7.4390 -7.4390 1.7473 1.7473 2.1583 2.1583 2.3929 2.3929 5.9210 5.9210 7.5922 7.5922 8.2807 8.2807 8.8753 8.8753 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 k = 0.1667-0.6736-0.0680 ( 3374 PWs) bands (ev): -26.9387 -26.9387 -26.9387 -26.9387 -10.7281 -10.7281 -10.6785 -10.6785 -10.4560 -10.4560 -10.4321 -10.4321 -10.2972 -10.2972 -10.2936 -10.2936 -7.4491 -7.4491 1.8309 1.8309 2.0817 2.0817 2.3832 2.3832 6.1712 6.1712 7.6803 7.6803 8.0170 8.0170 8.4395 8.4395 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 k = 0.3333-0.5774 0.0000 ( 3370 PWs) bands (ev): -26.9387 -26.9387 -26.9387 -26.9387 -10.7307 -10.7307 -10.6742 -10.6742 -10.4687 -10.4687 -10.4184 -10.4184 -10.3084 -10.3084 -10.2850 -10.2850 -7.4491 -7.4491 1.8415 1.8415 2.0646 2.0646 2.3895 2.3895 6.1722 6.1722 7.5282 7.5282 8.3982 8.3982 8.4131 8.4131 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 k = 0.3333-0.5774 0.2041 ( 3374 PWs) bands (ev): -26.9387 -26.9387 -26.9387 -26.9387 -10.7281 -10.7281 -10.6785 -10.6785 -10.4560 -10.4560 -10.4321 -10.4321 -10.2972 -10.2972 -10.2936 -10.2936 -7.4491 -7.4491 1.8309 1.8309 2.0817 2.0817 2.3832 2.3832 6.1712 6.1712 7.6803 7.6803 8.0170 8.0170 8.4395 8.4395 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 the Fermi energy is 2.7887 ev ! total energy = -138.61347904 Ry Harris-Foulkes estimate = -138.61347904 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -57.56872953 Ry hartree contribution = 34.72662572 Ry xc contribution = -29.07636945 Ry ewald contribution = -86.69500580 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2Se.save init_run : 0.86s CPU 0.92s WALL ( 1 calls) electrons : 18.39s CPU 18.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.71s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.28s CPU 15.66s WALL ( 8 calls) sum_band : 2.70s CPU 2.76s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.35s CPU 0.36s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 544 calls) cegterg : 14.79s CPU 15.02s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.53s WALL ( 256 calls) addusdens : 0.18s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 10.66s CPU 10.91s WALL ( 1219 calls) s_psi : 0.34s CPU 0.28s WALL ( 1219 calls) g_psi : 0.03s CPU 0.02s WALL ( 931 calls) cdiaghg : 3.57s CPU 3.61s WALL ( 1187 calls) cegterg:over : 0.27s CPU 0.28s WALL ( 931 calls) cegterg:upda : 0.19s CPU 0.22s WALL ( 931 calls) cegterg:last : 0.08s CPU 0.09s WALL ( 256 calls) cdiaghg:chol : 0.25s CPU 0.20s WALL ( 1187 calls) cdiaghg:inve : 0.04s CPU 0.06s WALL ( 1187 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 2374 calls) Called by h_psi: h_psi:vloc : 9.94s CPU 10.16s WALL ( 1219 calls) h_psi:vnl : 0.72s CPU 0.73s WALL ( 1219 calls) add_vuspsi : 0.34s CPU 0.37s WALL ( 1219 calls) General routines calbec : 0.48s CPU 0.45s WALL ( 1475 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 10.96s CPU 11.20s WALL ( 111252 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 3.48s CPU 3.56s WALL ( 111583 calls) PWSCF : 21.23s CPU 23.88s WALL This run was terminated on: 20: 5:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=