Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:25 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 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 32 32 9 1482 1482 225 Max 33 33 10 1489 1489 232 Sum 1185 1185 341 53469 53469 8177 bravais-lattice index = 14 lattice parameter (alat) = 6.7885 a.u. unit-cell volume = 552.4390 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.788463 celldm(2)= 1.000000 celldm(3)= 1.765916 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 1.765916 ) 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 0.566278 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Cr 14.00 51.99610 Cr( 1.00) As 5.00 74.92160 As( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1415696), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2831392), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1415696), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2831392), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1415696), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2831392), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1415696), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2831392), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1415696), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2831392), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1415696), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2831392), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1415696), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2831392), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1415696), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2831392), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1415696), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2831392), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1415696), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2831392), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 53469 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 398, 80) NL pseudopotentials 0.50 Mb ( 199, 164) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1487) G-vector shells 0.01 Mb ( 662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.94 Mb ( 398, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.40 Mb ( 164, 2, 80) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 65.99388, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.9 secs total energy = -722.83502065 Ry Harris-Foulkes estimate = -727.11955825 Ry estimated scf accuracy < 5.21775902 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-03, avg # of iterations = 4.6 total cpu time spent up to now is 17.7 secs total energy = -718.23677136 Ry Harris-Foulkes estimate = -738.80711097 Ry estimated scf accuracy < 102.48298756 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-03, avg # of iterations = 6.7 total cpu time spent up to now is 28.6 secs total energy = -722.81952018 Ry Harris-Foulkes estimate = -729.55064920 Ry estimated scf accuracy < 51.03356277 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-03, avg # of iterations = 3.2 total cpu time spent up to now is 34.3 secs total energy = -726.08216504 Ry Harris-Foulkes estimate = -726.24347661 Ry estimated scf accuracy < 5.15361406 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-03, avg # of iterations = 1.0 total cpu time spent up to now is 38.3 secs total energy = -725.98595966 Ry Harris-Foulkes estimate = -726.12295021 Ry estimated scf accuracy < 2.17855227 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 1.0 total cpu time spent up to now is 42.4 secs total energy = -726.03380886 Ry Harris-Foulkes estimate = -726.04094424 Ry estimated scf accuracy < 0.05368887 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-05, avg # of iterations = 5.6 total cpu time spent up to now is 50.2 secs total energy = -726.05173759 Ry Harris-Foulkes estimate = -726.06007702 Ry estimated scf accuracy < 0.16233365 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 54.2 secs total energy = -726.05580575 Ry Harris-Foulkes estimate = -726.05589002 Ry estimated scf accuracy < 0.00033682 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 5.8 total cpu time spent up to now is 63.4 secs total energy = -726.05604578 Ry Harris-Foulkes estimate = -726.05641255 Ry estimated scf accuracy < 0.00503213 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 4.1 total cpu time spent up to now is 69.3 secs total energy = -726.05625396 Ry Harris-Foulkes estimate = -726.05627581 Ry estimated scf accuracy < 0.00066505 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 73.3 secs total energy = -726.05622860 Ry Harris-Foulkes estimate = -726.05626021 Ry estimated scf accuracy < 0.00048134 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 77.4 secs total energy = -726.05624846 Ry Harris-Foulkes estimate = -726.05624907 Ry estimated scf accuracy < 0.00002729 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 4.3 total cpu time spent up to now is 82.9 secs total energy = -726.05624979 Ry Harris-Foulkes estimate = -726.05625129 Ry estimated scf accuracy < 0.00004165 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 86.9 secs total energy = -726.05624968 Ry Harris-Foulkes estimate = -726.05625024 Ry estimated scf accuracy < 0.00001001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 1.3 total cpu time spent up to now is 91.1 secs total energy = -726.05624995 Ry Harris-Foulkes estimate = -726.05624998 Ry estimated scf accuracy < 0.00000037 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 5.1 total cpu time spent up to now is 97.8 secs total energy = -726.05625012 Ry Harris-Foulkes estimate = -726.05625014 Ry estimated scf accuracy < 0.00000017 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.2 total cpu time spent up to now is 101.9 secs total energy = -726.05625013 Ry Harris-Foulkes estimate = -726.05625014 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 1.9 total cpu time spent up to now is 106.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6703 PWs) bands (ev): -55.6500 -55.6500 -55.5164 -55.5164 -55.5101 -55.5101 -55.5099 -55.5099 -27.8129 -27.8129 -27.6511 -27.6511 -27.6131 -27.6131 -27.5106 -27.5106 -26.9267 -26.9267 -26.7241 -26.7241 -26.7107 -26.7107 -26.6547 -26.6547 -26.6453 -26.6453 -26.5996 -26.5996 -26.5039 -26.5039 -26.4530 -26.4530 2.0838 2.0838 3.4347 3.4347 8.9460 8.9460 11.2143 11.2143 11.7465 11.7465 11.8209 11.8209 12.8285 12.8285 12.9141 12.9141 13.2150 13.2150 13.2413 13.2413 13.5174 13.5174 13.6882 13.6882 14.2810 14.2810 14.6586 14.6586 14.6794 14.6794 15.1551 15.1551 15.3218 15.3218 15.7155 15.7155 16.5613 16.5613 16.6073 16.6073 16.6094 16.6094 16.6471 16.6471 16.7384 16.7384 17.3027 17.3027 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 0.0602 0.0602 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 0.1416 ( 6698 PWs) bands (ev): -55.6515 -55.6515 -55.5183 -55.5183 -55.5079 -55.5079 -55.5070 -55.5070 -27.8126 -27.8126 -27.6559 -27.6559 -27.6054 -27.6054 -27.5136 -27.5136 -26.9260 -26.9260 -26.7231 -26.7231 -26.7141 -26.7141 -26.6624 -26.6624 -26.6380 -26.6380 -26.5901 -26.5901 -26.5103 -26.5103 -26.4536 -26.4536 2.2492 2.2492 3.1998 3.1998 9.1855 9.1855 10.7422 10.7422 11.7819 11.7819 11.8607 11.8607 12.9265 12.9265 12.9916 12.9916 13.0900 13.0900 13.5145 13.5145 13.6767 13.6767 13.9470 13.9470 13.9946 13.9946 14.6145 14.6145 14.6535 14.6535 15.0179 15.0179 15.4521 15.4521 15.6148 15.6148 15.9295 15.9295 15.9797 15.9797 16.8582 16.8582 17.2544 17.2544 17.2851 17.2851 17.3180 17.3180 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 0.9905 0.9905 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 0.0000-0.2831 ( 6690 PWs) bands (ev): -55.6521 -55.6521 -55.5160 -55.5160 -55.5077 -55.5077 -55.5066 -55.5066 -27.8124 -27.8124 -27.6597 -27.6597 -27.5980 -27.5980 -27.5170 -27.5170 -26.9256 -26.9256 -26.7217 -26.7217 -26.7171 -26.7171 -26.6677 -26.6677 -26.6334 -26.6334 -26.5789 -26.5789 -26.5187 -26.5187 -26.4539 -26.4539 2.6313 2.6313 2.7506 2.7506 9.7718 9.7718 9.9423 9.9423 11.8201 11.8201 11.9039 11.9039 12.9380 12.9380 13.3290 13.3290 13.3918 13.3918 13.4851 13.4851 13.5103 13.5103 13.6457 13.6457 14.2777 14.2777 14.6398 14.6398 14.7086 14.7086 14.9386 14.9386 15.5214 15.5214 15.5251 15.5251 15.5611 15.5611 15.6109 15.6109 16.9607 16.9607 17.2917 17.2917 17.8102 17.8102 17.9036 17.9036 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 0.9998 0.9998 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 6695 PWs) bands (ev): -55.6439 -55.6439 -55.5176 -55.5176 -55.5130 -55.5130 -55.5091 -55.5091 -27.7987 -27.7987 -27.6523 -27.6523 -27.6132 -27.6132 -27.5211 -27.5211 -26.9066 -26.9066 -26.7312 -26.7312 -26.7116 -26.7116 -26.6563 -26.6563 -26.6396 -26.6396 -26.6003 -26.6003 -26.5105 -26.5105 -26.4753 -26.4753 2.2727 2.2727 3.5422 3.5422 9.1375 9.1375 11.2482 11.2482 11.3690 11.3690 11.7571 11.7571 11.8811 11.8811 13.0497 13.0497 13.0536 13.0536 13.1012 13.1012 13.2834 13.2834 14.1565 14.1565 14.3738 14.3738 14.5817 14.5817 14.6493 14.6493 15.0563 15.0563 15.6500 15.6500 15.9342 15.9342 16.4622 16.4622 16.5648 16.5648 16.5969 16.5969 16.6057 16.6057 16.7374 16.7374 17.1498 17.1498 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 0.8876 0.8876 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 0.1429 0.1416 ( 6689 PWs) bands (ev): -55.6430 -55.6430 -55.5168 -55.5168 -55.5136 -55.5136 -55.5085 -55.5085 -27.7987 -27.7987 -27.6565 -27.6565 -27.6061 -27.6061 -27.5238 -27.5238 -26.9063 -26.9063 -26.7304 -26.7304 -26.7139 -26.7139 -26.6604 -26.6604 -26.6370 -26.6370 -26.5918 -26.5918 -26.5159 -26.5159 -26.4750 -26.4750 2.4306 2.4306 3.3263 3.3263 9.3363 9.3363 10.7662 10.7662 11.3305 11.3305 11.7973 11.7973 12.0862 12.0862 13.0316 13.0316 13.1010 13.1010 13.1382 13.1382 13.5882 13.5882 13.9781 13.9781 14.3202 14.3202 14.5186 14.5186 14.7650 14.7650 15.1241 15.1241 15.6391 15.6391 15.8863 15.8863 16.0088 16.0088 16.0948 16.0948 16.8117 16.8117 16.9872 16.9872 17.1633 17.1633 17.3067 17.3067 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 0.9462 0.9462 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 0.1429-0.2831 ( 6694 PWs) bands (ev): -55.6434 -55.6434 -55.5178 -55.5178 -55.5130 -55.5130 -55.5083 -55.5083 -27.7987 -27.7987 -27.6599 -27.6599 -27.5999 -27.5999 -27.5268 -27.5268 -26.9061 -26.9061 -26.7298 -26.7298 -26.7164 -26.7164 -26.6639 -26.6639 -26.6345 -26.6345 -26.5835 -26.5835 -26.5222 -26.5222 -26.4749 -26.4749 2.7901 2.7901 2.9103 2.9103 9.9096 9.9096 9.9450 9.9450 11.3273 11.3273 11.8395 11.8395 12.3102 12.3102 13.0490 13.0490 13.1194 13.1194 13.3329 13.3329 13.3621 13.3621 14.0790 14.0790 14.3519 14.3519 14.4892 14.4892 15.0553 15.0553 15.1231 15.1231 15.2231 15.2231 15.7907 15.7907 15.8770 15.8770 16.0788 16.0788 16.9059 16.9059 17.1303 17.1303 17.2683 17.2683 17.5973 17.5973 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 0.0003 0.0003 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 0.2857-0.0000 ( 6689 PWs) bands (ev): -55.6228 -55.6228 -55.5355 -55.5355 -55.5126 -55.5126 -55.5091 -55.5091 -27.7607 -27.7607 -27.6576 -27.6576 -27.6126 -27.6126 -27.5496 -27.5496 -26.8507 -26.8507 -26.7404 -26.7404 -26.7221 -26.7221 -26.6523 -26.6523 -26.6337 -26.6337 -26.6074 -26.6074 -26.5325 -26.5325 -26.5225 -26.5225 2.7880 2.7880 3.7758 3.7758 9.5631 9.5631 10.1979 10.1979 10.5500 10.5500 11.5849 11.5849 11.7210 11.7210 12.4198 12.4198 12.9125 12.9125 13.1957 13.1957 13.4228 13.4228 14.4269 14.4269 14.5963 14.5963 14.6293 14.6293 14.8221 14.8221 15.0140 15.0140 15.5633 15.5633 16.0710 16.0710 16.2004 16.2004 16.4958 16.4958 16.5241 16.5241 16.7544 16.7544 16.8165 16.8165 17.0348 17.0348 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 0.9998 0.9998 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 0.2857 0.1416 ( 6672 PWs) bands (ev): -55.6223 -55.6223 -55.5338 -55.5338 -55.5118 -55.5118 -55.5082 -55.5082 -27.7605 -27.7605 -27.6594 -27.6594 -27.6079 -27.6079 -27.5521 -27.5521 -26.8501 -26.8501 -26.7392 -26.7392 -26.7218 -26.7218 -26.6545 -26.6545 -26.6355 -26.6355 -26.6040 -26.6040 -26.5333 -26.5333 -26.5221 -26.5221 2.9197 2.9197 3.6230 3.6230 9.4862 9.4862 10.0500 10.0500 10.6888 10.6888 11.5012 11.5012 11.7486 11.7486 12.4384 12.4384 13.1047 13.1047 13.2464 13.2464 13.4076 13.4076 14.3692 14.3692 14.4668 14.4668 14.7002 14.7002 14.9747 14.9747 15.0250 15.0250 15.6523 15.6523 15.9804 15.9804 16.1346 16.1346 16.4084 16.4084 16.5678 16.5678 16.7786 16.7786 16.9672 16.9672 17.0358 17.0358 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 0.8694 0.8694 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 0.2857-0.2831 ( 6660 PWs) bands (ev): -55.6216 -55.6216 -55.5320 -55.5320 -55.5132 -55.5132 -55.5065 -55.5065 -27.7603 -27.7603 -27.6610 -27.6610 -27.6034 -27.6034 -27.5548 -27.5548 -26.8498 -26.8498 -26.7378 -26.7378 -26.7219 -26.7219 -26.6565 -26.6565 -26.6366 -26.6366 -26.6018 -26.6018 -26.5329 -26.5329 -26.5221 -26.5221 3.2054 3.2054 3.3155 3.3155 9.6047 9.6047 9.7041 9.7041 10.7851 10.7851 11.5032 11.5032 11.7854 11.7854 12.4607 12.4607 13.1547 13.1547 13.3528 13.3528 13.3679 13.3679 14.4194 14.4194 14.4973 14.4973 14.8176 14.8176 14.9005 14.9005 15.0226 15.0226 15.4941 15.4941 16.0512 16.0512 16.3125 16.3125 16.4088 16.4088 16.6094 16.6094 16.7467 16.7467 16.7870 16.7870 17.0648 17.0648 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 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 0.4286-0.0000 ( 6678 PWs) bands (ev): -55.5945 -55.5945 -55.5617 -55.5617 -55.5108 -55.5108 -55.5086 -55.5086 -27.7112 -27.7112 -27.6732 -27.6732 -27.6068 -27.6068 -27.5854 -27.5854 -26.7751 -26.7751 -26.7436 -26.7436 -26.7289 -26.7289 -26.6663 -26.6663 -26.6389 -26.6389 -26.6331 -26.6331 -26.5556 -26.5556 -26.5441 -26.5441 3.4369 3.4369 3.8385 3.8385 9.2784 9.2784 9.3303 9.3303 10.6696 10.6696 11.2715 11.2715 11.7434 11.7434 11.9534 11.9534 13.1236 13.1236 13.1825 13.1825 13.9200 13.9200 14.3700 14.3700 14.4218 14.4218 14.6447 14.6447 15.2438 15.2438 15.3659 15.3659 15.6343 15.6343 15.7006 15.7006 15.8359 15.8359 16.0786 16.0786 16.3946 16.3946 16.4271 16.4271 17.0560 17.0560 17.1110 17.1110 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 0.9614 0.9614 0.1603 0.1603 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 0.4286 0.1416 ( 6668 PWs) bands (ev): -55.5939 -55.5939 -55.5615 -55.5615 -55.5098 -55.5098 -55.5084 -55.5084 -27.7108 -27.7108 -27.6729 -27.6729 -27.6056 -27.6056 -27.5870 -27.5870 -26.7737 -26.7737 -26.7422 -26.7422 -26.7273 -26.7273 -26.6659 -26.6659 -26.6436 -26.6436 -26.6371 -26.6371 -26.5518 -26.5518 -26.5431 -26.5431 3.5087 3.5087 3.7988 3.7988 9.0204 9.0204 9.1483 9.1483 10.9317 10.9317 11.3368 11.3368 11.7692 11.7692 11.9772 11.9772 13.1915 13.1915 13.2615 13.2615 13.8852 13.8852 14.3359 14.3359 14.6086 14.6086 14.7394 14.7394 15.0888 15.0888 15.3671 15.3671 15.6034 15.6034 15.6098 15.6098 15.9299 15.9299 16.1351 16.1351 16.4855 16.4855 16.6205 16.6205 16.7616 16.7616 16.9522 16.9522 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 0.9959 0.9959 0.9935 0.9935 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 0.4286-0.2831 ( 6666 PWs) bands (ev): -55.5933 -55.5933 -55.5616 -55.5616 -55.5097 -55.5097 -55.5082 -55.5082 -27.7105 -27.7105 -27.6728 -27.6728 -27.6042 -27.6042 -27.5888 -27.5888 -26.7724 -26.7724 -26.7411 -26.7411 -26.7259 -26.7259 -26.6651 -26.6651 -26.6484 -26.6484 -26.6413 -26.6413 -26.5478 -26.5478 -26.5425 -26.5425 3.6438 3.6438 3.6957 3.6957 8.8955 8.8955 8.9101 8.9101 11.1514 11.1514 11.3553 11.3553 11.7965 11.7965 12.0032 12.0032 13.2241 13.2241 13.3785 13.3785 13.8280 13.8280 14.3492 14.3492 14.8231 14.8231 14.8749 14.8749 14.9163 14.9163 15.3349 15.3349 15.5289 15.5289 15.5743 15.5743 16.1396 16.1396 16.1662 16.1662 16.5712 16.5712 16.5858 16.5858 16.6445 16.6445 16.7445 16.7445 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 0.9995 0.9995 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 = 0.1429 0.1429-0.0000 ( 6689 PWs) bands (ev): -55.6370 -55.6370 -55.5198 -55.5198 -55.5154 -55.5154 -55.5088 -55.5088 -27.7887 -27.7887 -27.6542 -27.6542 -27.6134 -27.6134 -27.5318 -27.5318 -26.8900 -26.8900 -26.7366 -26.7366 -26.7152 -26.7152 -26.6536 -26.6536 -26.6374 -26.6374 -26.6008 -26.6008 -26.5248 -26.5248 -26.4801 -26.4801 2.4513 2.4513 3.6389 3.6389 9.3195 9.3195 11.0520 11.0520 11.3890 11.3890 11.6134 11.6134 11.7282 11.7282 12.1690 12.1690 13.1065 13.1065 13.1084 13.1084 13.3276 13.3276 14.3059 14.3059 14.4599 14.4599 14.7431 14.7431 14.7744 14.7744 15.0218 15.0218 15.6107 15.6107 16.0766 16.0766 16.4617 16.4617 16.4855 16.4855 16.5176 16.5176 16.5730 16.5730 16.6234 16.6234 17.0672 17.0672 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 0.9930 0.9930 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 = 0.1429 0.1429 0.1416 ( 6680 PWs) bands (ev): -55.6355 -55.6355 -55.5204 -55.5204 -55.5148 -55.5148 -55.5085 -55.5085 -27.7887 -27.7887 -27.6575 -27.6575 -27.6072 -27.6072 -27.5344 -27.5344 -26.8897 -26.8897 -26.7360 -26.7360 -26.7167 -26.7167 -26.6567 -26.6567 -26.6359 -26.6359 -26.5944 -26.5944 -26.5284 -26.5284 -26.4801 -26.4801 2.6013 2.6013 3.4412 3.4412 9.4835 9.4835 10.7211 10.7211 11.2184 11.2184 11.5977 11.5977 11.8537 11.8537 12.3828 12.3828 13.0738 13.0738 13.1901 13.1901 13.6030 13.6030 13.8107 13.8107 14.6526 14.6526 14.6821 14.6821 14.8436 14.8436 15.2064 15.2064 15.5155 15.5155 15.9795 15.9795 16.0951 16.0951 16.2582 16.2582 16.7031 16.7031 16.9226 16.9226 16.9905 16.9905 17.1850 17.1850 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 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 = 0.1429 0.1429-0.2831 ( 6686 PWs) bands (ev): -55.6359 -55.6359 -55.5204 -55.5204 -55.5150 -55.5150 -55.5089 -55.5089 -27.7887 -27.7887 -27.6604 -27.6604 -27.6013 -27.6013 -27.5376 -27.5376 -26.8894 -26.8894 -26.7353 -26.7353 -26.7186 -26.7186 -26.6595 -26.6595 -26.6343 -26.6343 -26.5884 -26.5884 -26.5324 -26.5324 -26.4805 -26.4805 2.9373 2.9373 3.0583 3.0583 9.9926 9.9926 10.0003 10.0003 11.1660 11.1660 11.5953 11.5953 11.9909 11.9909 12.5097 12.5097 13.1232 13.1232 13.3501 13.3501 13.4872 13.4872 13.6645 13.6645 14.6822 14.6822 14.9177 14.9177 15.0021 15.0021 15.0551 15.0551 15.3968 15.3968 15.7113 15.7113 16.0069 16.0069 16.4289 16.4289 16.7860 16.7860 17.0004 17.0004 17.2307 17.2307 17.4491 17.4491 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 0.0800 0.0800 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 = 0.1429 0.2857-0.0000 ( 6660 PWs) bands (ev): -55.6175 -55.6175 -55.5356 -55.5356 -55.5118 -55.5118 -55.5079 -55.5079 -27.7596 -27.7596 -27.6610 -27.6610 -27.6132 -27.6132 -27.5605 -27.5605 -26.8485 -26.8485 -26.7514 -26.7514 -26.7173 -26.7173 -26.6480 -26.6480 -26.6321 -26.6321 -26.6048 -26.6048 -26.5508 -26.5508 -26.5003 -26.5003 2.9345 2.9345 3.8458 3.8458 9.7048 9.7048 10.3342 10.3342 10.4433 10.4433 11.6398 11.6398 11.7361 11.7361 11.7800 11.7800 12.9834 12.9834 13.1312 13.1312 13.5506 13.5506 14.0831 14.0831 14.6900 14.6900 14.7657 14.7657 14.9414 14.9414 15.0222 15.0222 15.5715 15.5715 16.1155 16.1155 16.1877 16.1877 16.3400 16.3400 16.5810 16.5810 16.6898 16.6898 16.7791 16.7791 16.9869 16.9869 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 0.9996 0.9996 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 = 0.1429 0.2857 0.1416 ( 6676 PWs) bands (ev): -55.6177 -55.6177 -55.5375 -55.5375 -55.5125 -55.5125 -55.5086 -55.5086 -27.7599 -27.7599 -27.6624 -27.6624 -27.6094 -27.6094 -27.5632 -27.5632 -26.8485 -26.8485 -26.7501 -26.7501 -26.7183 -26.7183 -26.6502 -26.6502 -26.6327 -26.6327 -26.6038 -26.6038 -26.5504 -26.5504 -26.5005 -26.5005 3.0573 3.0573 3.7071 3.7071 9.6581 9.6581 10.0191 10.0191 10.7736 10.7736 11.4752 11.4752 11.6333 11.6333 11.9339 11.9339 13.1102 13.1102 13.2276 13.2276 13.5235 13.5235 14.0136 14.0136 14.5419 14.5419 14.8679 14.8679 14.9579 14.9579 15.2261 15.2261 15.5678 15.5678 15.9594 15.9594 16.1871 16.1871 16.3483 16.3483 16.5672 16.5672 16.6756 16.6756 17.0209 17.0209 17.0498 17.0498 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 0.9997 0.9997 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 = 0.1429 0.2857-0.2831 ( 6684 PWs) bands (ev): -55.6164 -55.6164 -55.5388 -55.5388 -55.5135 -55.5135 -55.5096 -55.5096 -27.7601 -27.7601 -27.6639 -27.6639 -27.6052 -27.6052 -27.5660 -27.5660 -26.8485 -26.8485 -26.7486 -26.7486 -26.7195 -26.7195 -26.6519 -26.6519 -26.6335 -26.6335 -26.6031 -26.6031 -26.5495 -26.5495 -26.5005 -26.5005 3.3189 3.3189 3.4290 3.4290 9.7180 9.7180 9.7724 9.7724 10.9321 10.9321 11.3798 11.3798 11.5197 11.5197 12.0229 12.0229 13.2287 13.2287 13.3648 13.3648 13.4268 13.4268 13.9802 13.9802 14.6271 14.6271 14.8939 14.8939 14.9665 14.9665 15.2609 15.2609 15.4867 15.4867 15.9079 15.9079 16.3022 16.3022 16.5558 16.5558 16.5722 16.5722 16.6156 16.6156 16.8301 16.8301 17.1562 17.1562 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 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 = 0.1429 0.4286-0.0000 ( 6675 PWs) bands (ev): -55.5918 -55.5918 -55.5623 -55.5623 -55.5108 -55.5108 -55.5095 -55.5095 -27.7183 -27.7183 -27.6805 -27.6805 -27.6095 -27.6095 -27.5926 -27.5926 -26.8082 -26.8082 -26.7714 -26.7714 -26.7031 -26.7031 -26.6530 -26.6530 -26.6284 -26.6284 -26.6145 -26.6145 -26.5614 -26.5614 -26.5279 -26.5279 3.5324 3.5324 3.8964 3.8964 9.4284 9.4284 9.4487 9.4487 10.7220 10.7220 11.3124 11.3124 11.6648 11.6648 11.7679 11.7679 13.1243 13.1243 13.1569 13.1569 13.9345 13.9345 14.0399 14.0399 14.5394 14.5394 14.5678 14.5678 15.1674 15.1674 15.1965 15.1965 15.5806 15.5806 15.7458 15.7458 15.9652 15.9652 16.1482 16.1482 16.5554 16.5554 16.5971 16.5971 17.0240 17.0240 17.0796 17.0796 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 0.9992 0.9992 0.0069 0.0069 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 = 0.1429 0.4286 0.1416 ( 6671 PWs) bands (ev): -55.5916 -55.5916 -55.5626 -55.5626 -55.5105 -55.5105 -55.5092 -55.5092 -27.7181 -27.7181 -27.6802 -27.6802 -27.6084 -27.6084 -27.5941 -27.5941 -26.8072 -26.8072 -26.7704 -26.7704 -26.7022 -26.7022 -26.6551 -26.6551 -26.6311 -26.6311 -26.6158 -26.6158 -26.5587 -26.5587 -26.5269 -26.5269 3.5965 3.5965 3.8591 3.8591 9.2174 9.2174 9.2836 9.2836 10.9578 10.9578 11.3706 11.3706 11.6456 11.6456 11.7385 11.7385 13.1970 13.1970 13.2525 13.2525 13.8282 13.8282 14.1728 14.1728 14.4502 14.4502 14.7874 14.7874 15.0007 15.0007 15.2320 15.2320 15.6025 15.6025 15.7291 15.7291 16.0359 16.0359 16.2507 16.2507 16.5827 16.5827 16.6368 16.6368 16.8482 16.8482 16.9385 16.9385 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 0.9962 0.9962 0.0230 0.0230 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 = 0.1429 0.4286-0.2831 ( 6668 PWs) bands (ev): -55.5912 -55.5912 -55.5622 -55.5622 -55.5108 -55.5108 -55.5091 -55.5091 -27.7179 -27.7179 -27.6800 -27.6800 -27.6069 -27.6069 -27.5959 -27.5959 -26.8063 -26.8063 -26.7692 -26.7692 -26.7016 -26.7016 -26.6569 -26.6569 -26.6344 -26.6344 -26.6168 -26.6168 -26.5561 -26.5561 -26.5258 -26.5258 3.7156 3.7156 3.7669 3.7669 9.0623 9.0623 9.1246 9.1246 11.2526 11.2526 11.3869 11.3869 11.5510 11.5510 11.6675 11.6675 13.2845 13.2845 13.3945 13.3945 13.7512 13.7512 14.2187 14.2187 14.5162 14.5162 14.8285 14.8285 15.0238 15.0238 15.1327 15.1327 15.6611 15.6611 15.7145 15.7145 16.1911 16.1911 16.2763 16.2763 16.6029 16.6029 16.6349 16.6349 16.6421 16.6421 16.8491 16.8491 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 0.7775 0.7775 0.0643 0.0643 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 = 0.2857 0.2857-0.0000 ( 6670 PWs) bands (ev): -55.6037 -55.6037 -55.5473 -55.5473 -55.5132 -55.5132 -55.5091 -55.5091 -27.7529 -27.7529 -27.6744 -27.6744 -27.6152 -27.6152 -27.5853 -27.5853 -26.8447 -26.8447 -26.7874 -26.7874 -26.6926 -26.6926 -26.6489 -26.6489 -26.6163 -26.6163 -26.6036 -26.6036 -26.5588 -26.5588 -26.4883 -26.4883 3.3203 3.3203 3.9918 3.9918 9.8119 9.8119 10.3950 10.3950 10.4698 10.4698 10.9544 10.9544 11.5993 11.5993 11.8991 11.8991 13.0259 13.0259 13.0919 13.0919 13.6322 13.6322 13.7544 13.7544 14.5759 14.5759 14.8730 14.8730 14.9045 14.9045 15.0216 15.0216 15.6631 15.6631 15.9693 15.9693 16.0680 16.0680 16.4949 16.4949 16.5452 16.5452 16.5882 16.5882 16.8457 16.8457 16.9003 16.9003 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 0.7512 0.7512 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 = 0.2857 0.2857 0.1416 ( 6671 PWs) bands (ev): -55.6042 -55.6042 -55.5471 -55.5471 -55.5127 -55.5127 -55.5098 -55.5098 -27.7530 -27.7530 -27.6748 -27.6748 -27.6124 -27.6124 -27.5878 -27.5878 -26.8443 -26.8443 -26.7862 -26.7862 -26.6944 -26.6944 -26.6505 -26.6505 -26.6134 -26.6134 -26.6051 -26.6051 -26.5583 -26.5583 -26.4883 -26.4883 3.4147 3.4147 3.8958 3.8958 9.8079 9.8079 10.0582 10.0582 10.5604 10.5604 11.3871 11.3871 11.3955 11.3955 11.6635 11.6635 13.1046 13.1046 13.2304 13.2304 13.6924 13.6924 13.7362 13.7362 14.4063 14.4063 14.6846 14.6846 15.2317 15.2317 15.2504 15.2504 15.6445 15.6445 15.8017 15.8017 16.2623 16.2623 16.3838 16.3838 16.5181 16.5181 16.5760 16.5760 16.9585 16.9585 17.0989 17.0989 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 0.9221 0.9221 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 k = 0.2857 0.2857-0.2831 ( 6676 PWs) bands (ev): -55.6037 -55.6037 -55.5482 -55.5482 -55.5136 -55.5136 -55.5097 -55.5097 -27.7531 -27.7531 -27.6750 -27.6750 -27.6093 -27.6093 -27.5907 -27.5907 -26.8440 -26.8440 -26.7847 -26.7847 -26.6962 -26.6962 -26.6517 -26.6517 -26.6111 -26.6111 -26.6069 -26.6069 -26.5578 -26.5578 -26.4883 -26.4883 3.6054 3.6054 3.7031 3.7031 9.6404 9.6404 10.0973 10.0973 10.7797 10.7797 11.0987 11.0987 11.3122 11.3122 11.6771 11.6771 13.2788 13.2788 13.3738 13.3738 13.6267 13.6267 13.7544 13.7544 14.3873 14.3873 14.5814 14.5814 15.3764 15.3764 15.4396 15.4396 15.6270 15.6270 15.6963 15.6963 16.3802 16.3802 16.4582 16.4582 16.5214 16.5214 16.5386 16.5386 16.9794 16.9794 17.0588 17.0588 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 0.9772 0.9772 0.2073 0.2073 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 = 0.2857 0.4286-0.0000 ( 6662 PWs) bands (ev): -55.5851 -55.5851 -55.5639 -55.5639 -55.5121 -55.5121 -55.5092 -55.5092 -27.7325 -27.7325 -27.7013 -27.7013 -27.6148 -27.6148 -27.6055 -27.6055 -26.8371 -26.8371 -26.8169 -26.8169 -26.6744 -26.6744 -26.6537 -26.6537 -26.6105 -26.6105 -26.5928 -26.5928 -26.5423 -26.5423 -26.5011 -26.5011 3.7706 3.7706 4.0261 4.0261 9.5949 9.5949 9.7792 9.7792 10.8995 10.8995 11.0999 11.0999 11.5771 11.5771 11.7815 11.7815 13.1241 13.1241 13.1700 13.1700 13.5474 13.5474 13.8607 13.8607 14.3200 14.3200 14.5013 14.5013 15.0915 15.0915 15.2951 15.2951 15.5821 15.5821 15.8101 15.8101 15.9233 15.9233 16.2184 16.2184 16.6506 16.6506 16.7849 16.7849 16.8842 16.8842 17.0512 17.0512 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 0.9991 0.9991 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 k = 0.2857 0.4286 0.1416 ( 6677 PWs) bands (ev): -55.5858 -55.5858 -55.5648 -55.5648 -55.5125 -55.5125 -55.5107 -55.5107 -27.7327 -27.7327 -27.7013 -27.7013 -27.6142 -27.6142 -27.6067 -27.6067 -26.8365 -26.8365 -26.8163 -26.8163 -26.6753 -26.6753 -26.6566 -26.6566 -26.6110 -26.6110 -26.5901 -26.5901 -26.5429 -26.5429 -26.5009 -26.5009 3.8133 3.8133 3.9974 3.9974 9.5489 9.5489 9.7217 9.7217 10.7769 10.7769 11.1817 11.1817 11.5430 11.5430 11.7097 11.7097 13.1885 13.1885 13.2640 13.2640 13.6520 13.6520 13.8378 13.8378 14.2504 14.2504 14.4269 14.4269 15.2189 15.2189 15.4030 15.4030 15.5833 15.5833 15.7880 15.7880 16.0167 16.0167 16.2365 16.2365 16.6417 16.6417 16.7779 16.7779 16.8942 16.8942 16.9590 16.9590 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 0.9991 0.9991 0.0003 0.0003 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 = 0.2857 0.4286-0.2831 ( 6676 PWs) bands (ev): -55.5856 -55.5856 -55.5650 -55.5650 -55.5125 -55.5125 -55.5106 -55.5106 -27.7328 -27.7328 -27.7011 -27.7011 -27.6131 -27.6131 -27.6081 -27.6081 -26.8358 -26.8358 -26.8154 -26.8154 -26.6763 -26.6763 -26.6588 -26.6588 -26.6115 -26.6115 -26.5874 -26.5874 -26.5434 -26.5434 -26.5008 -26.5008 3.8906 3.8906 3.9342 3.9342 9.4673 9.4673 9.6943 9.6943 10.8819 10.8819 11.0123 11.0123 11.5671 11.5671 11.5899 11.5899 13.3077 13.3077 13.3372 13.3372 13.6705 13.6705 14.0342 14.0342 14.0912 14.0912 14.3387 14.3387 15.3533 15.3533 15.4350 15.4350 15.6837 15.6837 15.7854 15.7854 16.1083 16.1083 16.1582 16.1582 16.6942 16.6942 16.7234 16.7234 16.8234 16.8234 16.9138 16.9138 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 0.3992 0.3992 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 k = 0.4286 0.4286-0.0000 ( 6642 PWs) bands (ev): -55.5760 -55.5760 -55.5675 -55.5675 -55.5104 -55.5104 -55.5104 -55.5104 -27.7383 -27.7383 -27.7262 -27.7262 -27.6174 -27.6174 -27.6139 -27.6139 -26.8488 -26.8488 -26.8425 -26.8425 -26.6640 -26.6640 -26.6566 -26.6566 -26.6005 -26.6005 -26.5931 -26.5931 -26.5047 -26.5047 -26.4871 -26.4871 4.0140 4.0140 4.1063 4.1063 9.6443 9.6443 9.7730 9.7730 11.1659 11.1659 11.3031 11.3031 11.5425 11.5425 11.7770 11.7770 13.0407 13.0407 13.0626 13.0626 13.5131 13.5131 13.7377 13.7377 14.2028 14.2028 14.2805 14.2805 15.2849 15.2849 15.5019 15.5019 15.6623 15.6623 15.7028 15.7028 15.7866 15.7866 15.9159 15.9159 16.7618 16.7618 16.7894 16.7894 16.8367 16.8367 16.9904 16.9904 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 0.7609 0.7609 0.1397 0.1397 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1416 ( 6678 PWs) bands (ev): -55.5783 -55.5783 -55.5695 -55.5695 -55.5127 -55.5127 -55.5120 -55.5120 -27.7387 -27.7387 -27.7264 -27.7264 -27.6175 -27.6175 -27.6146 -27.6146 -26.8485 -26.8485 -26.8422 -26.8422 -26.6655 -26.6655 -26.6593 -26.6593 -26.6000 -26.6000 -26.5910 -26.5910 -26.5057 -26.5057 -26.4878 -26.4878 4.0280 4.0280 4.0946 4.0946 9.7184 9.7184 9.8909 9.8909 10.8328 10.8328 11.1717 11.1717 11.5331 11.5331 11.7184 11.7184 13.2531 13.2531 13.3322 13.3322 13.4216 13.4216 13.5823 13.5823 14.1492 14.1492 14.1892 14.1892 15.4387 15.4387 15.6095 15.6095 15.6557 15.6557 15.7652 15.7652 15.8080 15.8080 15.9797 15.9797 16.7214 16.7214 16.7611 16.7611 16.8227 16.8227 16.9069 16.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9936 0.9936 0.8387 0.8387 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2831 ( 6686 PWs) bands (ev): -55.5776 -55.5776 -55.5711 -55.5711 -55.5141 -55.5141 -55.5115 -55.5115 -27.7390 -27.7390 -27.7263 -27.7263 -27.6176 -27.6176 -27.6151 -27.6151 -26.8480 -26.8480 -26.8415 -26.8415 -26.6669 -26.6669 -26.6618 -26.6618 -26.5989 -26.5989 -26.5884 -26.5884 -26.5066 -26.5066 -26.4880 -26.4880 4.0531 4.0531 4.0716 4.0716 9.8181 9.8181 10.0734 10.0734 10.5903 10.5903 10.8100 10.8100 11.6498 11.6498 11.6999 11.6999 13.1861 13.1861 13.1927 13.1927 13.6993 13.6993 13.8612 13.8612 13.9484 13.9484 14.0659 14.0659 15.6376 15.6376 15.7012 15.7012 15.7294 15.7294 15.7477 15.7477 15.8891 15.8891 15.9700 15.9700 16.6059 16.6059 16.6833 16.6833 16.8224 16.8224 16.8860 16.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9516 0.9516 0.1549 0.1549 0.0226 0.0226 0.0060 0.0060 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 15.6781 ev ! total energy = -726.05625013 Ry Harris-Foulkes estimate = -726.05625014 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.32868464 Ry hartree contribution = 202.77076778 Ry xc contribution = -102.54207792 Ry ewald contribution = -482.95581676 Ry smearing contrib. (-TS) = -0.00043859 Ry convergence has been achieved in 18 iterations Writing output data file Cr2As.save init_run : 1.74s CPU 1.84s WALL ( 1 calls) electrons : 98.78s CPU 103.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 1.70s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 87.70s CPU 92.55s WALL ( 18 calls) sum_band : 10.25s CPU 10.42s WALL ( 18 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.06s CPU 0.04s WALL ( 19 calls) newd : 0.74s CPU 0.74s WALL ( 19 calls) mix_rho : 0.04s CPU 0.05s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.38s WALL ( 1110 calls) cegterg : 83.06s CPU 87.33s WALL ( 540 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.19s WALL ( 540 calls) addusdens : 0.04s CPU 0.07s WALL ( 18 calls) Called by *egterg: h_psi : 47.99s CPU 48.94s WALL ( 2150 calls) s_psi : 1.93s CPU 2.02s WALL ( 2150 calls) g_psi : 0.19s CPU 0.16s WALL ( 1580 calls) cdiaghg : 23.56s CPU 23.73s WALL ( 2120 calls) cegterg:over : 4.02s CPU 4.07s WALL ( 1580 calls) cegterg:upda : 3.24s CPU 3.40s WALL ( 1580 calls) cegterg:last : 1.19s CPU 1.25s WALL ( 544 calls) cdiaghg:chol : 1.43s CPU 1.41s WALL ( 2120 calls) cdiaghg:inve : 0.97s CPU 0.96s WALL ( 2120 calls) cdiaghg:para : 1.76s CPU 1.74s WALL ( 4240 calls) Called by h_psi: h_psi:vloc : 39.11s CPU 40.00s WALL ( 2150 calls) h_psi:vnl : 8.62s CPU 8.73s WALL ( 2150 calls) add_vuspsi : 4.51s CPU 4.57s WALL ( 2150 calls) General routines calbec : 5.63s CPU 5.67s WALL ( 2690 calls) fft : 0.07s CPU 0.07s WALL ( 357 calls) fftw : 44.38s CPU 45.55s WALL ( 526008 calls) Parallel routines fft_scatter : 17.58s CPU 18.04s WALL ( 526365 calls) PWSCF : 1m43.82s CPU 1m50.15s WALL This run was terminated on: 20:37:15 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=