Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:17:53 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 44 12 2652 2652 380 Max 45 45 13 2661 2661 385 Sum 3209 3209 877 191241 191241 27483 bravais-lattice index = 14 lattice parameter (alat) = 9.9097 a.u. unit-cell volume = 1356.0040 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.909723 celldm(2)= 1.000000 celldm(3)= 1.393402 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.393402 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.717668 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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. # 4 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 Co 17.00 58.93320 Co( 1.00) Li 3.00 6.94100 Li( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6967010 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6967010 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6967010 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6967010 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6967010 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6967010 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6967010 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6967010 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2392227), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2392227), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2392227), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2392227), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2392227), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2392227), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 191241 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 680, 120) NL pseudopotentials 1.49 Mb ( 340, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2659) G-vector shells 0.01 Mb ( 1298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.98 Mb ( 680, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.05 Mb ( 288, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.95978, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 70.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 20.6 secs total energy = -951.89757729 Ry Harris-Foulkes estimate = -955.92779349 Ry estimated scf accuracy < 5.04115492 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 3.8 total cpu time spent up to now is 34.4 secs total energy = -950.84710438 Ry Harris-Foulkes estimate = -961.12974070 Ry estimated scf accuracy < 31.47153649 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 3.2 total cpu time spent up to now is 47.3 secs total energy = -953.95933179 Ry Harris-Foulkes estimate = -955.22239061 Ry estimated scf accuracy < 6.49394510 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-03, avg # of iterations = 2.2 total cpu time spent up to now is 57.0 secs total energy = -954.83370277 Ry Harris-Foulkes estimate = -954.96950295 Ry estimated scf accuracy < 1.13560575 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.0 total cpu time spent up to now is 65.9 secs total energy = -954.83519931 Ry Harris-Foulkes estimate = -954.87497767 Ry estimated scf accuracy < 0.25302303 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.3 total cpu time spent up to now is 75.2 secs total energy = -954.85081377 Ry Harris-Foulkes estimate = -954.85226101 Ry estimated scf accuracy < 0.00556602 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 5.0 total cpu time spent up to now is 88.5 secs total energy = -954.85212498 Ry Harris-Foulkes estimate = -954.85240939 Ry estimated scf accuracy < 0.00179388 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.1 total cpu time spent up to now is 97.2 secs total energy = -954.85222955 Ry Harris-Foulkes estimate = -954.85226641 Ry estimated scf accuracy < 0.00010885 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 107.7 secs total energy = -954.85225356 Ry Harris-Foulkes estimate = -954.85227195 Ry estimated scf accuracy < 0.00015228 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.3 total cpu time spent up to now is 116.4 secs total energy = -954.85225824 Ry Harris-Foulkes estimate = -954.85226018 Ry estimated scf accuracy < 0.00001147 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 126.7 secs total energy = -954.85225980 Ry Harris-Foulkes estimate = -954.85225987 Ry estimated scf accuracy < 0.00000067 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 136.0 secs total energy = -954.85225981 Ry Harris-Foulkes estimate = -954.85225984 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.4 total cpu time spent up to now is 145.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23889 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6513 -46.6513 -46.6513 -46.6513 -46.0690 -46.0690 -46.0690 -46.0690 -36.3668 -36.3668 -36.3667 -36.3667 -25.2102 -25.2102 -25.1662 -25.1662 -25.1399 -25.1399 -25.1006 -25.1006 -8.3873 -8.3873 -8.3595 -8.3595 -8.2732 -8.2732 -7.9408 -7.9408 -7.5285 -7.5285 -7.2844 -7.2844 -7.1953 -7.1953 -7.1878 -7.1878 -6.8346 -6.8346 -6.7973 -6.7973 -6.7607 -6.7607 -6.7496 -6.7496 -4.6360 -4.6360 -3.6450 -3.6450 -3.5385 -3.5385 -3.4504 -3.4504 4.6095 4.6095 4.7134 4.7134 5.0083 5.0083 5.4959 5.4959 5.7744 5.7744 5.8108 5.8108 5.9909 5.9909 6.5984 6.5984 6.6073 6.6073 6.8769 6.8769 7.2336 7.2336 7.2692 7.2692 7.3686 7.3686 7.4083 7.4083 8.1984 8.1984 8.2476 8.2476 8.4438 8.4438 8.4549 8.4549 9.2389 9.2389 9.3636 9.3636 9.7097 9.7097 9.7318 9.7318 9.8385 9.8385 10.0654 10.0654 10.1172 10.1172 10.9543 10.9543 11.0034 11.0034 11.7147 11.7147 12.1930 12.1930 13.1740 13.1740 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2392 ( 23900 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6513 -46.6513 -46.6513 -46.6513 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1993 -25.1993 -25.1773 -25.1773 -25.1301 -25.1301 -25.1105 -25.1105 -8.3322 -8.3322 -8.2871 -8.2871 -8.2492 -8.2492 -8.0190 -8.0190 -7.4517 -7.4517 -7.2822 -7.2822 -7.2314 -7.2314 -7.1029 -7.1029 -6.9948 -6.9948 -6.9089 -6.9089 -6.8134 -6.8134 -6.7709 -6.7709 -4.3188 -4.3188 -3.8412 -3.8412 -3.5086 -3.5086 -3.4646 -3.4646 4.6310 4.6310 4.6809 4.6809 5.2821 5.2821 5.6676 5.6676 5.7586 5.7586 5.7805 5.7805 5.7824 5.7824 6.2307 6.2307 6.7198 6.7198 6.7318 6.7318 7.1016 7.1016 7.1282 7.1282 7.5512 7.5512 7.6741 7.6741 8.2221 8.2221 8.2506 8.2506 8.4469 8.4469 8.4528 8.4528 9.3613 9.3613 9.5579 9.5579 9.5669 9.5669 9.6674 9.6674 9.8443 9.8443 10.3127 10.3127 10.3310 10.3310 11.0095 11.0095 11.1790 11.1790 11.4225 11.4225 12.1081 12.1081 13.1027 13.1027 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0008 0.0008 0.0004 0.0004 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 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 23926 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6514 -46.6514 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1998 -25.1998 -25.1566 -25.1566 -25.1501 -25.1501 -25.1102 -25.1102 -8.3610 -8.3610 -8.3270 -8.3270 -8.2412 -8.2412 -7.9992 -7.9992 -7.4729 -7.4729 -7.3129 -7.3129 -7.2068 -7.2068 -7.1371 -7.1371 -6.9544 -6.9544 -6.8253 -6.8253 -6.7991 -6.7991 -6.7743 -6.7743 -4.4804 -4.4804 -3.8421 -3.8421 -3.4638 -3.4638 -3.3946 -3.3946 4.6212 4.6212 4.7251 4.7251 5.0955 5.0955 5.4823 5.4823 5.7260 5.7260 5.8149 5.8149 6.1616 6.1616 6.3193 6.3193 6.6116 6.6116 6.9115 6.9115 6.9915 6.9915 7.0986 7.0986 7.5493 7.5493 7.6914 7.6914 8.2584 8.2584 8.2721 8.2721 8.4287 8.4287 8.4376 8.4376 9.1531 9.1531 9.2426 9.2426 9.4916 9.4916 9.7047 9.7047 10.2932 10.2932 10.4018 10.4018 10.7602 10.7602 11.3093 11.3093 11.5943 11.5943 11.7594 11.7594 12.6402 12.6402 13.1680 13.1680 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0924 0.0924 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 0.0000 0.0000 k = 0.0000 0.2500 0.2392 ( 23901 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6513 -46.6513 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1891 -25.1891 -25.1675 -25.1675 -25.1402 -25.1402 -25.1202 -25.1202 -8.3127 -8.3127 -8.2489 -8.2489 -8.2333 -8.2333 -8.0482 -8.0482 -7.4057 -7.4057 -7.2721 -7.2721 -7.2348 -7.2348 -7.1130 -7.1130 -7.0198 -7.0198 -6.9155 -6.9155 -6.8878 -6.8878 -6.8420 -6.8420 -4.2437 -4.2437 -3.9205 -3.9205 -3.4765 -3.4765 -3.4210 -3.4210 4.6407 4.6407 4.6913 4.6913 5.3139 5.3139 5.5913 5.5913 5.6166 5.6166 5.8081 5.8081 6.1502 6.1502 6.2263 6.2263 6.7101 6.7101 6.7867 6.7867 6.9561 6.9561 7.0377 7.0377 7.5709 7.5709 7.6420 7.6420 8.2215 8.2215 8.2285 8.2285 8.4154 8.4154 8.4205 8.4205 9.2435 9.2435 9.4598 9.4598 9.5413 9.5413 9.5909 9.5909 10.3472 10.3472 10.7045 10.7045 10.7941 10.7941 11.2335 11.2335 11.4525 11.4525 11.7365 11.7365 12.3747 12.3747 13.1492 13.1492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5146 0.5146 0.0026 0.0026 0.0001 0.0001 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 = 0.0000-0.5000 0.0000 ( 23892 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6514 -46.6514 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1748 -25.1748 -25.1748 -25.1748 -25.1333 -25.1333 -25.1333 -25.1333 -8.3141 -8.3141 -8.3141 -8.3141 -8.1333 -8.1333 -8.1333 -8.1333 -7.3710 -7.3710 -7.3710 -7.3710 -7.1571 -7.1571 -7.1571 -7.1571 -6.9878 -6.9878 -6.9878 -6.9878 -6.7954 -6.7954 -6.7954 -6.7954 -4.1583 -4.1583 -4.1583 -4.1583 -3.3902 -3.3902 -3.3902 -3.3902 4.6749 4.6749 4.6749 4.6749 5.3672 5.3672 5.3672 5.3672 5.5880 5.5880 5.5880 5.5880 6.5301 6.5301 6.5301 6.5301 6.7342 6.7342 6.7342 6.7342 6.8087 6.8087 6.8087 6.8087 7.7003 7.7003 7.7003 7.7003 8.3027 8.3027 8.3027 8.3027 8.4312 8.4312 8.4312 8.4312 9.1975 9.1975 9.1975 9.1975 9.4389 9.4389 9.4389 9.4389 11.0822 11.0822 11.0822 11.0822 11.3738 11.3738 11.3738 11.3738 12.1624 12.1624 12.1624 12.1624 13.3802 13.3803 13.3803 13.3803 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8309 0.8309 0.8309 0.8309 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 = 0.0000-0.5000 0.2392 ( 23914 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6513 -46.6513 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1645 -25.1645 -25.1645 -25.1645 -25.1438 -25.1438 -25.1438 -25.1438 -8.2750 -8.2750 -8.2552 -8.2552 -8.1416 -8.1416 -8.1263 -8.1263 -7.3451 -7.3451 -7.3140 -7.3140 -7.1458 -7.1458 -7.1273 -7.1273 -7.0272 -7.0272 -7.0268 -7.0268 -6.9200 -6.9200 -6.9174 -6.9174 -4.1134 -4.1134 -4.0502 -4.0502 -3.4455 -3.4455 -3.3834 -3.3834 4.6652 4.6652 4.6664 4.6664 5.4057 5.4057 5.4057 5.4057 5.7118 5.7118 5.7134 5.7134 6.3991 6.3991 6.4029 6.4029 6.7740 6.7740 6.7763 6.7763 6.9234 6.9234 6.9235 6.9235 7.4659 7.4659 7.4802 7.4802 8.2112 8.2112 8.2200 8.2200 8.3874 8.3874 8.3961 8.3961 9.3961 9.3961 9.4318 9.4318 9.4473 9.4473 9.4683 9.4683 11.0368 11.0368 11.0390 11.0390 11.4356 11.4356 11.4543 11.4543 12.1274 12.1274 12.1303 12.1303 12.5668 12.5668 12.5804 12.5804 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.8925 0.8925 0.7267 0.7267 0.3610 0.3610 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 = 0.2500 0.2500-0.0000 ( 23973 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6514 -46.6514 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1923 -25.1923 -25.1572 -25.1572 -25.1497 -25.1497 -25.1169 -25.1169 -8.3460 -8.3460 -8.3116 -8.3116 -8.2470 -8.2470 -8.0685 -8.0685 -7.4178 -7.4178 -7.3442 -7.3442 -7.2458 -7.2458 -7.0501 -7.0501 -7.0492 -7.0492 -6.8395 -6.8395 -6.7852 -6.7852 -6.7428 -6.7428 -4.3702 -4.3702 -3.8983 -3.8983 -3.5022 -3.5022 -3.4030 -3.4030 4.6302 4.6302 4.7250 4.7250 5.2102 5.2102 5.4467 5.4467 5.6850 5.6850 5.8606 5.8606 6.0955 6.0955 6.4087 6.4087 6.6986 6.6986 6.8757 6.8757 6.9236 6.9236 6.9523 6.9523 7.5168 7.5168 7.7486 7.7486 8.2792 8.2792 8.3060 8.3060 8.4082 8.4082 8.4258 8.4258 9.1735 9.1735 9.2303 9.2303 9.6314 9.6314 9.7114 9.7114 10.4441 10.4441 10.4962 10.4962 10.9628 10.9628 11.6454 11.6454 11.7490 11.7490 12.3569 12.3569 12.9570 12.9570 13.3465 13.3465 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2392 ( 23929 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6513 -46.6513 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1817 -25.1817 -25.1604 -25.1604 -25.1472 -25.1472 -25.1270 -25.1270 -8.3151 -8.3151 -8.2551 -8.2551 -8.2177 -8.2177 -8.0846 -8.0846 -7.3871 -7.3871 -7.3321 -7.3321 -7.2106 -7.2106 -7.0762 -7.0762 -7.0646 -7.0646 -6.8957 -6.8957 -6.8787 -6.8787 -6.8409 -6.8409 -4.1941 -4.1941 -3.9541 -3.9541 -3.4862 -3.4862 -3.4245 -3.4245 4.6398 4.6398 4.6868 4.6868 5.3651 5.3651 5.4451 5.4451 5.6579 5.6579 5.8171 5.8171 6.2417 6.2417 6.3827 6.3827 6.7261 6.7261 6.7498 6.7498 6.8797 6.8797 6.9200 6.9200 7.5537 7.5537 7.6765 7.6765 8.2252 8.2252 8.2939 8.2939 8.3915 8.3915 8.4356 8.4356 9.2045 9.2045 9.3245 9.3245 9.5953 9.5953 9.6381 9.6381 10.6045 10.6045 10.9937 10.9937 11.1265 11.1265 11.4070 11.4070 11.6700 11.6700 12.0509 12.0509 12.7217 12.7217 13.3758 13.3759 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 23922 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6514 -46.6514 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1746 -25.1746 -25.1746 -25.1746 -25.1332 -25.1332 -25.1332 -25.1332 -8.3121 -8.3121 -8.3121 -8.3121 -8.1955 -8.1955 -8.1955 -8.1955 -7.3747 -7.3747 -7.3747 -7.3747 -7.1857 -7.1857 -7.1857 -7.1857 -6.9219 -6.9219 -6.9219 -6.9219 -6.7523 -6.7523 -6.7523 -6.7523 -4.1158 -4.1158 -4.1158 -4.1158 -3.4672 -3.4672 -3.4672 -3.4672 4.6748 4.6748 4.6748 4.6748 5.5162 5.5162 5.5162 5.5162 5.5422 5.5422 5.5422 5.5422 6.4095 6.4095 6.4095 6.4095 6.7811 6.7811 6.7811 6.7811 6.8032 6.8032 6.8032 6.8032 7.6463 7.6463 7.6463 7.6463 8.2858 8.2858 8.2858 8.2858 8.4253 8.4253 8.4253 8.4253 9.3725 9.3725 9.3725 9.3725 9.5172 9.5172 9.5172 9.5172 10.8479 10.8479 10.8479 10.8479 11.3933 11.3933 11.3933 11.3933 12.6351 12.6351 12.6351 12.6351 13.6250 13.6250 13.6250 13.6250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9985 0.9985 0.0153 0.0153 0.0153 0.0153 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 = 0.2500-0.5000 0.2392 ( 23980 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6514 -46.6514 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1643 -25.1643 -25.1643 -25.1643 -25.1436 -25.1436 -25.1436 -25.1436 -8.2967 -8.2967 -8.2835 -8.2835 -8.1666 -8.1666 -8.1569 -8.1569 -7.3871 -7.3871 -7.3701 -7.3701 -7.1462 -7.1462 -7.1435 -7.1435 -6.9654 -6.9654 -6.9579 -6.9579 -6.8552 -6.8552 -6.8546 -6.8546 -4.0919 -4.0919 -4.0443 -4.0443 -3.4832 -3.4832 -3.4362 -3.4362 4.6631 4.6631 4.6644 4.6644 5.3792 5.3792 5.3874 5.3874 5.7110 5.7110 5.7282 5.7282 6.4292 6.4292 6.4604 6.4604 6.7323 6.7323 6.7348 6.7348 6.8419 6.8419 6.8627 6.8627 7.5505 7.5505 7.5605 7.5605 8.2614 8.2614 8.2939 8.2939 8.3984 8.3984 8.4172 8.4172 9.3725 9.3725 9.3798 9.3798 9.5115 9.5115 9.5500 9.5500 11.1485 11.1485 11.1617 11.1617 11.5138 11.5138 11.5248 11.5248 12.4271 12.4271 12.4360 12.4360 12.7783 12.7783 12.7794 12.7794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9974 0.9974 0.0231 0.0231 0.0014 0.0014 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 =-0.5000-0.5000 0.0000 ( 23972 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6514 -46.6514 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1743 -25.1743 -25.1743 -25.1743 -25.1331 -25.1331 -25.1331 -25.1331 -8.2891 -8.2891 -8.2891 -8.2891 -8.2740 -8.2740 -8.2740 -8.2740 -7.3814 -7.3814 -7.3814 -7.3814 -7.2009 -7.2009 -7.2009 -7.2009 -6.8666 -6.8666 -6.8666 -6.8666 -6.7140 -6.7140 -6.7140 -6.7140 -4.0573 -4.0573 -4.0573 -4.0573 -3.5597 -3.5597 -3.5597 -3.5597 4.6781 4.6781 4.6781 4.6781 5.4831 5.4831 5.4831 5.4831 5.7735 5.7735 5.7735 5.7735 6.1499 6.1499 6.1499 6.1499 6.8383 6.8383 6.8383 6.8383 6.8696 6.8696 6.8696 6.8696 7.5157 7.5157 7.5157 7.5157 8.2577 8.2577 8.2577 8.2577 8.4553 8.4553 8.4553 8.4553 9.5231 9.5231 9.5231 9.5231 9.6649 9.6649 9.6649 9.6649 10.7279 10.7279 10.7279 10.7279 11.4997 11.4997 11.4997 11.4997 13.1128 13.1128 13.1128 13.1128 13.4731 13.4731 13.4731 13.4732 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0100 0.0100 0.0100 0.0100 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2392 ( 24000 PWs) bands (ev): -82.5065 -82.5065 -82.5065 -82.5065 -48.3714 -48.3714 -48.3714 -48.3714 -46.6514 -46.6514 -46.6514 -46.6514 -46.0690 -46.0690 -46.0690 -46.0690 -36.3667 -36.3667 -36.3667 -36.3667 -25.1641 -25.1641 -25.1641 -25.1641 -25.1434 -25.1434 -25.1434 -25.1434 -8.3160 -8.3160 -8.3160 -8.3160 -8.1870 -8.1870 -8.1870 -8.1870 -7.4065 -7.4065 -7.4065 -7.4065 -7.1639 -7.1639 -7.1639 -7.1639 -6.8870 -6.8870 -6.8870 -6.8870 -6.8124 -6.8124 -6.8124 -6.8124 -4.0508 -4.0508 -4.0508 -4.0508 -3.5086 -3.5086 -3.5086 -3.5086 4.6670 4.6670 4.6670 4.6670 5.3227 5.3227 5.3227 5.3227 5.7825 5.7825 5.7825 5.7825 6.3648 6.3648 6.3648 6.3648 6.8062 6.8062 6.8062 6.8062 6.8507 6.8507 6.8507 6.8507 7.5333 7.5333 7.5333 7.5333 8.2895 8.2895 8.2895 8.2895 8.4528 8.4528 8.4528 8.4528 9.3804 9.3804 9.3804 9.3804 9.6619 9.6619 9.6619 9.6619 11.3507 11.3507 11.3507 11.3507 11.5037 11.5037 11.5037 11.5037 12.6343 12.6343 12.6343 12.6343 13.4147 13.4147 13.4148 13.4148 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9972 0.9972 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4606 ev ! total energy = -954.85225982 Ry Harris-Foulkes estimate = -954.85225983 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -581.77410068 Ry hartree contribution = 328.44921715 Ry xc contribution = -162.02728896 Ry ewald contribution = -539.49936092 Ry smearing contrib. (-TS) = -0.00072640 Ry convergence has been achieved in 13 iterations Writing output data file Sr2LiCoN2.save init_run : 4.54s CPU 4.66s WALL ( 1 calls) electrons : 137.60s CPU 138.57s WALL ( 1 calls) Called by init_run: wfcinit : 4.07s CPU 4.11s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 116.71s CPU 117.46s WALL ( 13 calls) sum_band : 19.36s CPU 19.53s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.14s WALL ( 14 calls) newd : 1.30s CPU 1.34s WALL ( 14 calls) mix_rho : 0.13s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.32s WALL ( 324 calls) cegterg : 112.80s CPU 113.45s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.91s WALL ( 156 calls) addusdens : 0.62s CPU 0.65s WALL ( 13 calls) Called by *egterg: h_psi : 81.52s CPU 82.17s WALL ( 594 calls) s_psi : 4.26s CPU 4.29s WALL ( 594 calls) g_psi : 0.09s CPU 0.11s WALL ( 426 calls) cdiaghg : 18.15s CPU 18.15s WALL ( 582 calls) cegterg:over : 4.20s CPU 4.24s WALL ( 426 calls) cegterg:upda : 3.29s CPU 3.28s WALL ( 426 calls) cegterg:last : 1.45s CPU 1.45s WALL ( 156 calls) cdiaghg:chol : 0.70s CPU 0.66s WALL ( 582 calls) cdiaghg:inve : 0.44s CPU 0.47s WALL ( 582 calls) cdiaghg:para : 1.08s CPU 1.14s WALL ( 1164 calls) Called by h_psi: h_psi:vloc : 72.56s CPU 73.22s WALL ( 594 calls) h_psi:vnl : 8.70s CPU 8.72s WALL ( 594 calls) add_vuspsi : 4.28s CPU 4.30s WALL ( 594 calls) General routines calbec : 6.18s CPU 6.19s WALL ( 750 calls) fft : 0.32s CPU 0.29s WALL ( 262 calls) fftw : 84.76s CPU 85.43s WALL ( 220388 calls) Parallel routines fft_scatter : 50.08s CPU 50.52s WALL ( 220650 calls) PWSCF : 2m30.56s CPU 2m33.46s WALL This run was terminated on: 10:20:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=