Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:32:54 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 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 34 19 5 1201 515 79 Max 35 20 6 1203 528 88 Sum 1237 703 199 43277 18791 3003 bravais-lattice index = 14 lattice parameter (alat) = 7.4417 a.u. unit-cell volume = 445.9970 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 7.441741 celldm(2)= 1.000000 celldm(3)= 1.249619 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.249619 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.800244 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) N 5.00 14.00670 N( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1600488), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3200975), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1600488), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3200975), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1600488), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3200975), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1600488), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3200975), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1600488), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3200975), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1600488), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3200975), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1600488), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3200975), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1600488), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3200975), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1600488), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3200975), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1600488), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3200975), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1600488), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3200975), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1600488), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3200975), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 43277 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 18791 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 134, 48) NL pseudopotentials 0.13 Mb ( 67, 130) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1202) G-vector shells 0.00 Mb ( 556) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 134, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 130, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 39.98542, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 22.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.0 total cpu time spent up to now is 9.3 secs total energy = -264.87478839 Ry Harris-Foulkes estimate = -266.44628965 Ry estimated scf accuracy < 2.07375646 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 6.1 total cpu time spent up to now is 13.3 secs total energy = -264.74762234 Ry Harris-Foulkes estimate = -267.57884799 Ry estimated scf accuracy < 7.70853685 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 5.0 total cpu time spent up to now is 16.8 secs total energy = -266.01583166 Ry Harris-Foulkes estimate = -266.04327741 Ry estimated scf accuracy < 0.07586067 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 7.5 total cpu time spent up to now is 20.7 secs total energy = -266.03683834 Ry Harris-Foulkes estimate = -266.04126802 Ry estimated scf accuracy < 0.01482857 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 5.7 total cpu time spent up to now is 24.0 secs total energy = -266.03833872 Ry Harris-Foulkes estimate = -266.03873987 Ry estimated scf accuracy < 0.00145198 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 7.6 total cpu time spent up to now is 28.8 secs total energy = -266.03903796 Ry Harris-Foulkes estimate = -266.03915972 Ry estimated scf accuracy < 0.00036409 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 31.4 secs total energy = -266.03907446 Ry Harris-Foulkes estimate = -266.03908862 Ry estimated scf accuracy < 0.00003396 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 5.0 total cpu time spent up to now is 34.9 secs total energy = -266.03909327 Ry Harris-Foulkes estimate = -266.03909670 Ry estimated scf accuracy < 0.00000971 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 2.3 total cpu time spent up to now is 37.2 secs total energy = -266.03909370 Ry Harris-Foulkes estimate = -266.03909425 Ry estimated scf accuracy < 0.00000116 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 4.7 total cpu time spent up to now is 40.9 secs total energy = -266.03909479 Ry Harris-Foulkes estimate = -266.03909494 Ry estimated scf accuracy < 0.00000105 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 1.0 total cpu time spent up to now is 42.8 secs total energy = -266.03909462 Ry Harris-Foulkes estimate = -266.03909480 Ry estimated scf accuracy < 0.00000063 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.1 total cpu time spent up to now is 45.3 secs total energy = -266.03909468 Ry Harris-Foulkes estimate = -266.03909470 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-11, avg # of iterations = 4.9 total cpu time spent up to now is 49.0 secs total energy = -266.03909471 Ry Harris-Foulkes estimate = -266.03909471 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-11, avg # of iterations = 4.8 total cpu time spent up to now is 52.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2313 PWs) bands (ev): -27.8922 -27.8922 -27.6056 -27.6056 -26.7623 -26.7623 -9.6363 -9.6363 -9.4880 -9.4880 -9.2216 -9.2216 -8.8682 -8.8682 -8.7928 -8.7928 -8.6015 -8.6015 -8.5366 -8.5366 -7.8274 -7.8274 -7.6017 -7.6017 -0.6593 -0.6593 0.8877 0.8877 9.4241 9.4241 9.4338 9.4338 9.6688 9.6688 9.6881 9.6881 10.2941 10.2941 11.6566 11.6566 12.1600 12.1600 14.2808 14.2808 14.2818 14.2818 17.3032 17.3161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1600 ( 2330 PWs) bands (ev): -27.8686 -27.8686 -27.6344 -27.6344 -26.7574 -26.7574 -9.5699 -9.5699 -9.4880 -9.4880 -9.2283 -9.2283 -8.8826 -8.8826 -8.8176 -8.8176 -8.5925 -8.5925 -8.5779 -8.5779 -7.8504 -7.8504 -7.6205 -7.6205 -0.4192 -0.4192 0.8528 0.8528 8.9430 8.9430 8.9513 8.9513 9.6837 9.6837 10.1806 10.1806 10.2026 10.2026 11.4790 11.4790 12.4877 12.4877 14.5329 14.5329 14.5349 14.5349 17.0735 17.0742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3201 ( 2324 PWs) bands (ev): -27.8091 -27.8091 -27.7022 -27.7022 -26.7496 -26.7496 -9.5148 -9.5148 -9.3556 -9.3556 -9.2382 -9.2382 -9.0631 -9.0631 -8.8235 -8.8235 -8.6359 -8.6359 -8.5384 -8.5384 -7.8880 -7.8880 -7.6526 -7.6526 0.1226 0.1226 0.6511 0.6511 8.5989 8.5989 8.6047 8.6047 8.8497 8.8497 10.5741 10.5741 10.6015 10.6015 11.4577 11.4577 12.7362 12.7362 15.0445 15.0445 15.0556 15.0556 16.3080 16.6090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2318 PWs) bands (ev): -27.8537 -27.8537 -27.5983 -27.5983 -26.8081 -26.8081 -9.8314 -9.8314 -9.4633 -9.4633 -9.1667 -9.1667 -8.9101 -8.9101 -8.8062 -8.8062 -8.5751 -8.5751 -8.4963 -8.4963 -7.7990 -7.7990 -7.5942 -7.5942 -0.5083 -0.5083 0.8006 0.8006 9.0018 9.0018 9.3236 9.3236 9.7886 9.7886 9.9743 9.9743 10.5669 10.5669 11.6820 11.6820 12.7387 12.7387 14.5174 14.5174 14.5194 14.5194 16.4026 16.4026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1600 ( 2335 PWs) bands (ev): -27.8321 -27.8321 -27.6240 -27.6240 -26.8041 -26.8041 -9.7659 -9.7659 -9.4415 -9.4415 -9.1977 -9.1977 -8.9340 -8.9340 -8.8627 -8.8627 -8.6531 -8.6531 -8.4588 -8.4588 -7.7863 -7.7863 -7.5822 -7.5822 -0.2929 -0.2929 0.7786 0.7786 8.8828 8.8828 8.8894 8.8894 9.7988 9.7988 9.9279 9.9279 10.5106 10.5106 11.7768 11.7768 12.7559 12.7559 14.4874 14.4874 14.9688 14.9688 16.0422 16.0422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1650 0.3201 ( 2354 PWs) bands (ev): -27.7736 -27.7736 -27.6896 -27.6896 -26.7973 -26.7973 -9.6817 -9.6817 -9.4239 -9.4239 -9.2102 -9.2102 -9.0032 -9.0032 -8.9124 -8.9124 -8.6793 -8.6793 -8.4665 -8.4665 -7.7835 -7.7835 -7.5872 -7.5872 0.1769 0.1769 0.6328 0.6328 8.5852 8.5852 8.6758 8.6758 8.9820 8.9820 10.2850 10.2850 10.7276 10.7276 11.6058 11.6058 12.9396 12.9396 14.8383 14.8383 15.0877 15.0877 15.9945 15.9945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2336 PWs) bands (ev): -27.7660 -27.7660 -27.5625 -27.5625 -26.9312 -26.9312 -9.9619 -9.9619 -9.5995 -9.5995 -9.2714 -9.2714 -8.9863 -8.9863 -8.7521 -8.7521 -8.5722 -8.5722 -8.4091 -8.4091 -7.6838 -7.6838 -7.5458 -7.5458 -0.1682 -0.1682 0.5978 0.5978 8.7245 8.7245 9.3302 9.3302 9.7649 9.7649 10.4141 10.4141 11.0517 11.0517 11.6794 11.6794 13.2377 13.2377 15.1640 15.1640 15.2191 15.2191 15.7181 15.7181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1600 ( 2343 PWs) bands (ev): -27.7556 -27.7556 -27.5738 -27.5738 -26.9304 -26.9304 -9.8918 -9.8918 -9.5620 -9.5620 -9.2802 -9.2802 -9.1176 -9.1176 -8.8749 -8.8749 -8.6532 -8.6532 -8.2752 -8.2752 -7.6378 -7.6378 -7.5048 -7.5048 0.0118 0.0118 0.5887 0.5887 8.5597 8.5597 9.0533 9.0533 9.8769 9.8769 10.2976 10.2976 10.7800 10.7800 11.7248 11.7248 13.2151 13.2151 14.8009 14.8009 15.3670 15.3670 16.0128 16.0128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3201 ( 2361 PWs) bands (ev): -27.7238 -27.7238 -27.6098 -27.6098 -26.9260 -26.9260 -9.9080 -9.9080 -9.5420 -9.5420 -9.2755 -9.2755 -9.1783 -9.1783 -8.8688 -8.8688 -8.6879 -8.6879 -8.2533 -8.2533 -7.6253 -7.6253 -7.4927 -7.4927 0.3074 0.3074 0.5856 0.5856 8.4547 8.4547 8.9811 8.9811 9.3534 9.3534 10.1126 10.1126 10.8177 10.8177 11.2731 11.2731 13.6619 13.6619 14.8067 14.8067 15.0053 15.0053 16.0962 16.0962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2350 PWs) bands (ev): -27.7093 -27.7093 -27.4751 -27.4751 -27.0752 -27.0752 -9.9291 -9.9291 -9.7234 -9.7234 -9.4715 -9.4715 -9.0731 -9.0731 -8.7629 -8.7629 -8.5563 -8.5563 -8.3159 -8.3159 -7.5468 -7.5468 -7.5037 -7.5037 0.1528 0.1528 0.3819 0.3819 8.8616 8.8616 9.4095 9.4095 9.5844 9.5844 10.7138 10.7138 11.4003 11.4003 11.6296 11.6296 12.7350 12.7350 15.6157 15.6157 15.8973 15.8973 16.1749 16.1749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1600 ( 2351 PWs) bands (ev): -27.7104 -27.7104 -27.4710 -27.4710 -27.0779 -27.0779 -9.9484 -9.9484 -9.7031 -9.7031 -9.4675 -9.4675 -9.1170 -9.1170 -8.8265 -8.8265 -8.6229 -8.6229 -8.1890 -8.1890 -7.5326 -7.5326 -7.4811 -7.4811 0.2976 0.2976 0.3960 0.3960 8.5794 8.5794 9.3209 9.3209 9.8077 9.8077 10.7729 10.7729 10.8183 10.8183 11.3253 11.3253 13.0004 13.0004 15.1610 15.1610 15.9889 15.9889 16.4868 16.4868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3201 ( 2358 PWs) bands (ev): -27.7067 -27.7067 -27.4739 -27.4739 -27.0781 -27.0781 -10.0759 -10.0759 -9.6554 -9.6554 -9.3993 -9.3993 -9.2071 -9.2071 -8.7959 -8.7959 -8.6385 -8.6385 -8.1045 -8.1045 -7.5674 -7.5674 -7.4594 -7.4594 0.3465 0.3465 0.6184 0.6184 8.4229 8.4229 9.3344 9.3344 9.6412 9.6412 10.2633 10.2633 10.7559 10.7559 10.7967 10.7967 13.5209 13.5209 14.8645 14.8645 15.7793 15.7793 16.3616 16.3616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2348 PWs) bands (ev): -27.7901 -27.7901 -27.5763 -27.5763 -26.8934 -26.8934 -9.9385 -9.9385 -9.5788 -9.5788 -9.1605 -9.1605 -9.0116 -9.0116 -8.7840 -8.7840 -8.5946 -8.5946 -8.3887 -8.3887 -7.7377 -7.7377 -7.5509 -7.5509 -0.2652 -0.2652 0.6580 0.6580 8.7175 8.7175 9.3631 9.3631 10.0136 10.0136 10.0441 10.0441 10.9183 10.9183 11.6933 11.6933 13.2385 13.2385 14.9450 14.9450 14.9796 14.9796 15.6781 15.6781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1600 ( 2344 PWs) bands (ev): -27.7724 -27.7724 -27.5971 -27.5971 -26.8903 -26.8903 -9.9191 -9.9191 -9.5692 -9.5692 -9.1852 -9.1852 -9.0192 -9.0192 -8.8367 -8.8367 -8.6154 -8.6154 -8.3688 -8.3688 -7.7129 -7.7129 -7.5434 -7.5434 -0.1025 -0.1025 0.6737 0.6737 8.6836 8.6836 9.1378 9.1378 9.8474 9.8474 10.1461 10.1461 10.4665 10.4665 11.7578 11.7578 13.2588 13.2588 14.7669 14.7669 15.3097 15.3097 15.8315 15.8315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3201 ( 2349 PWs) bands (ev): -27.7282 -27.7282 -27.6460 -27.6460 -26.8855 -26.8855 -9.8696 -9.8696 -9.5764 -9.5764 -9.2424 -9.2424 -9.0536 -9.0536 -8.8542 -8.8542 -8.6301 -8.6301 -8.3780 -8.3780 -7.6794 -7.6794 -7.5266 -7.5266 0.2403 0.2403 0.6307 0.6307 8.6325 8.6325 8.8150 8.8150 9.2298 9.2298 10.1346 10.1346 10.6947 10.6947 11.3930 11.3930 13.5370 13.5370 14.7760 14.7760 15.0606 15.0606 16.2475 16.2475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2352 PWs) bands (ev): -27.7219 -27.7219 -27.5005 -27.5005 -27.0373 -27.0373 -9.9385 -9.9385 -9.7084 -9.7084 -9.3591 -9.3591 -9.0777 -9.0777 -8.8015 -8.8015 -8.6712 -8.6712 -8.1924 -8.1924 -7.6439 -7.6439 -7.4667 -7.4667 0.0488 0.0488 0.4646 0.4646 8.7619 8.7619 9.5122 9.5122 9.7869 9.7869 10.3471 10.3471 11.3257 11.3257 11.6338 11.6338 12.8433 12.8433 15.4926 15.4926 15.6837 15.6837 16.0325 16.0325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1600 ( 2364 PWs) bands (ev): -27.7186 -27.7186 -27.5033 -27.5033 -27.0375 -27.0375 -9.9239 -9.9239 -9.7293 -9.7293 -9.3858 -9.3858 -9.1175 -9.1175 -8.8535 -8.8535 -8.6145 -8.6145 -8.1638 -8.1638 -7.6298 -7.6298 -7.4512 -7.4512 0.1863 0.1863 0.4885 0.4885 8.6359 8.6359 9.2484 9.2484 9.8805 9.8805 10.5343 10.5343 10.6977 10.6977 11.5150 11.5150 12.9734 12.9734 15.1755 15.1755 15.9003 15.9003 16.3859 16.3859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3201 ( 2352 PWs) bands (ev): -27.7082 -27.7082 -27.5155 -27.5155 -27.0352 -27.0352 -9.9787 -9.9787 -9.7633 -9.7633 -9.4523 -9.4523 -9.0496 -9.0496 -8.7828 -8.7828 -8.6216 -8.6216 -8.1579 -8.1579 -7.6222 -7.6222 -7.4605 -7.4605 0.3587 0.3587 0.5905 0.5905 8.5686 8.5686 9.1053 9.1053 9.5520 9.5520 10.1995 10.1995 10.7652 10.7652 10.9730 10.9730 13.4189 13.4189 15.0417 15.0417 15.6363 15.6363 16.3087 16.3087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2340 PWs) bands (ev): -27.7013 -27.7013 -27.4176 -27.4176 -27.1406 -27.1406 -9.8687 -9.8687 -9.7602 -9.7602 -9.5195 -9.5195 -9.1177 -9.1177 -8.8169 -8.8169 -8.6907 -8.6907 -8.1108 -8.1108 -7.5989 -7.5989 -7.4220 -7.4220 0.2675 0.2675 0.2983 0.2983 9.0536 9.0536 9.4133 9.4133 9.6498 9.6498 10.4729 10.4729 11.4597 11.4597 11.6175 11.6175 12.4431 12.4431 15.6611 15.6611 16.1862 16.1862 16.3551 16.3552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1600 ( 2357 PWs) bands (ev): -27.7012 -27.7012 -27.4163 -27.4163 -27.1417 -27.1417 -9.9580 -9.9580 -9.7779 -9.7779 -9.5132 -9.5132 -9.0988 -9.0988 -8.7966 -8.7966 -8.6180 -8.6180 -8.1058 -8.1058 -7.6164 -7.6164 -7.4295 -7.4295 0.2812 0.2812 0.4411 0.4411 8.8622 8.8622 9.4117 9.4117 9.6588 9.6588 10.5472 10.5472 10.9515 10.9515 11.2097 11.2097 12.7495 12.7495 15.5122 15.5122 16.2056 16.2056 16.2990 16.2990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3201 ( 2347 PWs) bands (ev): -27.7010 -27.7010 -27.4140 -27.4140 -27.1434 -27.1434 -10.0717 -10.0717 -9.7885 -9.7885 -9.5579 -9.5579 -9.0472 -9.0472 -8.7192 -8.7192 -8.5758 -8.5758 -8.0692 -8.0692 -7.6564 -7.6564 -7.4407 -7.4407 0.3614 0.3614 0.6252 0.6252 8.5985 8.5985 9.3846 9.3846 9.5862 9.5862 10.3460 10.3460 10.6596 10.6596 10.7480 10.7480 13.1619 13.1619 15.2717 15.2717 15.8381 15.8381 16.7046 16.7046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2356 PWs) bands (ev): -27.7003 -27.7003 -27.3735 -27.3735 -27.1858 -27.1858 -9.8349 -9.8349 -9.7633 -9.7633 -9.5137 -9.5137 -9.1725 -9.1725 -8.8618 -8.8618 -8.7757 -8.7757 -7.9314 -7.9314 -7.6887 -7.6887 -7.3725 -7.3725 0.2359 0.2359 0.3454 0.3454 9.1503 9.1503 9.7294 9.7294 9.7899 9.7899 9.8640 9.8640 11.5220 11.5220 11.5671 11.5671 12.2705 12.2705 15.8251 15.8251 16.1507 16.1507 16.5539 16.5544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1600 ( 2352 PWs) bands (ev): -27.6997 -27.6997 -27.3739 -27.3739 -27.1854 -27.1854 -9.9047 -9.9047 -9.8062 -9.8062 -9.6036 -9.6036 -9.0774 -9.0774 -8.7900 -8.7900 -8.6747 -8.6747 -7.9616 -7.9616 -7.7114 -7.7114 -7.3938 -7.3938 0.3077 0.3077 0.4280 0.4280 9.0055 9.0055 9.4283 9.4283 9.7126 9.7126 10.3036 10.3036 10.9613 10.9613 11.2761 11.2761 12.4890 12.4890 15.8423 15.8423 16.1471 16.1471 16.3812 16.3813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3201 ( 2355 PWs) bands (ev): -27.6987 -27.6987 -27.3747 -27.3747 -27.1848 -27.1848 -9.9685 -9.9685 -9.9068 -9.9068 -9.7048 -9.7048 -8.9366 -8.9366 -8.6643 -8.6643 -8.5588 -8.5588 -8.0155 -8.0155 -7.7497 -7.7497 -7.4332 -7.4332 0.4313 0.4313 0.5648 0.5648 8.7455 8.7455 9.2967 9.2967 9.5645 9.5645 10.4360 10.4360 10.6170 10.6170 10.7527 10.7527 12.8893 12.8893 15.6673 15.6673 16.0682 16.0682 16.3672 16.3672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1600 ( 2335 PWs) bands (ev): -27.8308 -27.8308 -27.6258 -27.6258 -26.8036 -26.8036 -9.8079 -9.8079 -9.4728 -9.4728 -9.1298 -9.1298 -8.9114 -8.9114 -8.8361 -8.8361 -8.5884 -8.5884 -8.5336 -8.5336 -7.8032 -7.8032 -7.6014 -7.6014 -0.3031 -0.3031 0.7904 0.7904 8.7176 8.7176 9.2197 9.2197 9.8003 9.8003 10.0314 10.0314 10.1904 10.1904 11.7334 11.7334 12.8017 12.8017 14.5498 14.5498 14.9869 14.9869 16.3834 16.3834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3201 ( 2354 PWs) bands (ev): -27.7714 -27.7714 -27.6921 -27.6921 -26.7970 -26.7970 -9.7165 -9.7165 -9.4510 -9.4510 -9.1485 -9.1485 -8.9742 -8.9742 -8.9127 -8.9127 -8.6486 -8.6486 -8.5063 -8.5063 -7.7963 -7.7963 -7.5951 -7.5951 0.1604 0.1604 0.6503 0.6503 8.5298 8.5298 8.7983 8.7983 8.9585 8.9585 10.4313 10.4313 10.5182 10.5182 11.5857 11.5857 12.9281 12.9281 14.8346 14.8346 15.2505 15.2505 16.2505 16.2506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1600 ( 2343 PWs) bands (ev): -27.7474 -27.7474 -27.5849 -27.5849 -26.9273 -26.9273 -10.0150 -10.0150 -9.6032 -9.6032 -9.2624 -9.2624 -8.9649 -8.9649 -8.6587 -8.6587 -8.5713 -8.5713 -8.4720 -8.4720 -7.7001 -7.7001 -7.5590 -7.5590 -0.0596 -0.0596 0.6650 0.6650 8.7983 8.7983 9.4659 9.4659 9.5408 9.5408 10.1970 10.1970 10.3852 10.3852 11.6448 11.6448 13.4964 13.4964 15.0089 15.0089 15.6396 15.6396 15.8064 15.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3201 ( 2361 PWs) bands (ev): -27.7150 -27.7150 -27.6203 -27.6203 -26.9242 -26.9242 -9.9905 -9.9905 -9.5693 -9.5693 -9.2293 -9.2293 -9.1280 -9.1280 -8.7597 -8.7597 -8.6336 -8.6336 -8.3424 -8.3424 -7.6600 -7.6600 -7.5246 -7.5246 0.2217 0.2217 0.6748 0.6748 8.6100 8.6100 9.1653 9.1653 9.1818 9.1818 10.1309 10.1309 10.5299 10.5299 11.2486 11.2486 13.7760 13.7760 14.8741 14.8741 15.1098 15.1098 16.0506 16.0506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1600 ( 2351 PWs) bands (ev): -27.7048 -27.7048 -27.4807 -27.4807 -27.0737 -27.0737 -10.0438 -10.0438 -9.7058 -9.7058 -9.4337 -9.4337 -9.0492 -9.0492 -8.7265 -8.7265 -8.5832 -8.5832 -8.2684 -8.2684 -7.5780 -7.5780 -7.5057 -7.5057 0.1593 0.1593 0.5370 0.5370 8.9878 8.9878 9.3066 9.3066 9.4918 9.4918 10.5761 10.5761 10.7898 10.7898 11.3110 11.3110 13.1892 13.1892 15.3468 15.3468 15.7565 15.7565 16.4677 16.4677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3201 ( 2358 PWs) bands (ev): -27.7032 -27.7032 -27.4800 -27.4800 -27.0754 -27.0754 -10.1214 -10.1214 -9.6598 -9.6598 -9.3804 -9.3804 -9.1860 -9.1860 -8.7577 -8.7577 -8.5848 -8.5848 -8.1441 -8.1441 -7.6013 -7.6013 -7.4716 -7.4716 0.2826 0.2826 0.6843 0.6843 8.5762 8.5762 9.4370 9.4370 9.4728 9.4728 10.2024 10.2024 10.6104 10.6104 10.8386 10.8386 13.6307 13.6307 14.9376 14.9376 15.5289 15.5289 16.7098 16.7098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1600 ( 2364 PWs) bands (ev): -27.7140 -27.7140 -27.5105 -27.5105 -27.0348 -27.0348 -10.0144 -10.0144 -9.6974 -9.6974 -9.3975 -9.3975 -9.0575 -9.0575 -8.7306 -8.7306 -8.6176 -8.6176 -8.2220 -8.2220 -7.6571 -7.6571 -7.4802 -7.4802 0.1160 0.1160 0.5610 0.5610 8.9291 8.9291 9.2272 9.2272 9.7216 9.7216 10.3578 10.3578 10.6522 10.6522 11.4887 11.4887 13.1209 13.1209 15.3396 15.3396 15.8379 15.8379 16.2201 16.2201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3201 ( 2352 PWs) bands (ev): -27.7050 -27.7050 -27.5203 -27.5203 -27.0335 -27.0335 -10.0399 -10.0399 -9.7246 -9.7246 -9.4527 -9.4527 -9.0545 -9.0545 -8.7173 -8.7173 -8.5738 -8.5738 -8.2119 -8.2119 -7.6421 -7.6421 -7.4752 -7.4752 0.2993 0.2993 0.6515 0.6515 8.7539 8.7539 9.0422 9.0422 9.5058 9.5058 10.1704 10.1704 10.6422 10.6422 10.9850 10.9850 13.4859 13.4859 15.2356 15.2356 15.3909 15.3909 16.5103 16.5103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9836 ev ! total energy = -266.03909471 Ry Harris-Foulkes estimate = -266.03909471 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.76326377 Ry hartree contribution = 48.56569797 Ry xc contribution = -49.02117796 Ry ewald contribution = -209.82035095 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Ca3N2.save init_run : 1.12s CPU 1.46s WALL ( 1 calls) electrons : 45.00s CPU 48.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.15s CPU 42.21s WALL ( 14 calls) sum_band : 5.14s CPU 5.21s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 0.64s CPU 0.66s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 928 calls) cegterg : 38.07s CPU 38.72s WALL ( 448 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.45s WALL ( 448 calls) addusdens : 0.26s CPU 0.27s WALL ( 14 calls) Called by *egterg: h_psi : 19.29s CPU 19.76s WALL ( 2772 calls) s_psi : 1.14s CPU 1.21s WALL ( 2772 calls) g_psi : 0.06s CPU 0.04s WALL ( 2292 calls) cdiaghg : 15.76s CPU 15.96s WALL ( 2740 calls) cegterg:over : 0.91s CPU 0.90s WALL ( 2292 calls) cegterg:upda : 0.71s CPU 0.71s WALL ( 2292 calls) cegterg:last : 0.24s CPU 0.22s WALL ( 448 calls) cdiaghg:chol : 0.79s CPU 0.85s WALL ( 2740 calls) cdiaghg:inve : 0.59s CPU 0.57s WALL ( 2740 calls) cdiaghg:para : 1.00s CPU 0.91s WALL ( 5480 calls) Called by h_psi: h_psi:vloc : 16.58s CPU 17.00s WALL ( 2772 calls) h_psi:vnl : 2.66s CPU 2.72s WALL ( 2772 calls) add_vuspsi : 1.49s CPU 1.43s WALL ( 2772 calls) General routines calbec : 1.53s CPU 1.66s WALL ( 3220 calls) fft : 0.08s CPU 0.10s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 18.13s CPU 18.63s WALL ( 298936 calls) interpolate : 0.03s CPU 0.04s WALL ( 116 calls) Parallel routines fft_scatter : 7.19s CPU 7.22s WALL ( 299501 calls) PWSCF : 48.23s CPU 55.30s WALL This run was terminated on: 16:33:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=