Program PWSCF v.5.4.0 starts on 29Mar2017 at 7:22:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 108 72 24 945 508 103 Max 110 73 26 946 516 104 Sum 7817 5193 1789 68109 36803 7435 bravais-lattice index = 14 lattice parameter (alat) = 19.2771 a.u. unit-cell volume = 931.7946 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 19.277095 celldm(2)= 1.000000 celldm(3)= 0.130075 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 0.130075 ) 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 7.687844 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0074074 k( 2) = ( 0.0000000 0.0000000 0.5125229), wk = 0.0148148 k( 3) = ( 0.0000000 0.0000000 1.0250458), wk = 0.0148148 k( 4) = ( 0.0000000 0.0000000 1.5375688), wk = 0.0148148 k( 5) = ( 0.0000000 0.0000000 2.0500917), wk = 0.0148148 k( 6) = ( 0.0000000 0.0000000 2.5626146), wk = 0.0148148 k( 7) = ( 0.0000000 0.0000000 3.0751375), wk = 0.0148148 k( 8) = ( 0.0000000 0.0000000 3.5876605), wk = 0.0148148 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.5125229), wk = 0.0592593 k( 11) = ( 0.0000000 0.3333333 1.0250458), wk = 0.0592593 k( 12) = ( 0.0000000 0.3333333 1.5375688), wk = 0.0592593 k( 13) = ( 0.0000000 0.3333333 2.0500917), wk = 0.0592593 k( 14) = ( 0.0000000 0.3333333 2.5626146), wk = 0.0592593 k( 15) = ( 0.0000000 0.3333333 3.0751375), wk = 0.0592593 k( 16) = ( 0.0000000 0.3333333 3.5876605), wk = 0.0592593 k( 17) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0296296 k( 18) = ( 0.3333333 0.3333333 0.5125229), wk = 0.0592593 k( 19) = ( 0.3333333 0.3333333 1.0250458), wk = 0.0592593 k( 20) = ( 0.3333333 0.3333333 1.5375688), wk = 0.0592593 k( 21) = ( 0.3333333 0.3333333 2.0500917), wk = 0.0592593 k( 22) = ( 0.3333333 0.3333333 2.5626146), wk = 0.0592593 k( 23) = ( 0.3333333 0.3333333 3.0751375), wk = 0.0592593 k( 24) = ( 0.3333333 0.3333333 3.5876605), wk = 0.0592593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0074074 k( 2) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0148148 k( 3) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0148148 k( 4) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0148148 k( 6) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0148148 k( 7) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0148148 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0666667), wk = 0.0592593 k( 11) = ( 0.0000000 0.3333333 0.1333333), wk = 0.0592593 k( 12) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0592593 k( 13) = ( 0.0000000 0.3333333 0.2666667), wk = 0.0592593 k( 14) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0592593 k( 15) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0592593 k( 16) = ( 0.0000000 0.3333333 0.4666667), wk = 0.0592593 k( 17) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0296296 k( 18) = ( 0.3333333 0.3333333 0.0666667), wk = 0.0592593 k( 19) = ( 0.3333333 0.3333333 0.1333333), wk = 0.0592593 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0592593 k( 21) = ( 0.3333333 0.3333333 0.2666667), wk = 0.0592593 k( 22) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0592593 k( 23) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0592593 k( 24) = ( 0.3333333 0.3333333 0.4666667), wk = 0.0592593 Dense grid: 68109 G-vectors FFT dimensions: ( 100, 100, 15) Smooth grid: 36803 G-vectors FFT dimensions: ( 81, 81, 12) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 134, 62) NL pseudopotentials 0.14 Mb ( 67, 136) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.01 Mb ( 946) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 134, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.99669, renormalised to 52.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 8.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 16.1 secs total energy = -541.85738318 Ry Harris-Foulkes estimate = -546.03618959 Ry estimated scf accuracy < 5.16026818 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-03, avg # of iterations = 2.9 total cpu time spent up to now is 25.2 secs total energy = -542.54232259 Ry Harris-Foulkes estimate = -544.98737587 Ry estimated scf accuracy < 4.68135470 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 32.8 secs total energy = -543.87130587 Ry Harris-Foulkes estimate = -543.92812584 Ry estimated scf accuracy < 0.29171908 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 2.6 total cpu time spent up to now is 40.3 secs total energy = -543.81267756 Ry Harris-Foulkes estimate = -543.88641775 Ry estimated scf accuracy < 0.16623813 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 2.1 total cpu time spent up to now is 48.6 secs total energy = -543.83426609 Ry Harris-Foulkes estimate = -543.83561452 Ry estimated scf accuracy < 0.00445550 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 5.5 total cpu time spent up to now is 58.4 secs total energy = -543.83461587 Ry Harris-Foulkes estimate = -543.83490802 Ry estimated scf accuracy < 0.00081112 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 2.3 total cpu time spent up to now is 66.0 secs total energy = -543.83468203 Ry Harris-Foulkes estimate = -543.83474599 Ry estimated scf accuracy < 0.00019701 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 1.8 total cpu time spent up to now is 73.4 secs total energy = -543.83469835 Ry Harris-Foulkes estimate = -543.83470596 Ry estimated scf accuracy < 0.00001917 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.7 total cpu time spent up to now is 81.1 secs total energy = -543.83470245 Ry Harris-Foulkes estimate = -543.83470254 Ry estimated scf accuracy < 0.00000208 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 88.4 secs total energy = -543.83470180 Ry Harris-Foulkes estimate = -543.83470272 Ry estimated scf accuracy < 0.00000229 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 95.9 secs total energy = -543.83470224 Ry Harris-Foulkes estimate = -543.83470232 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 2.3 total cpu time spent up to now is 103.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4629 PWs) bands (ev): -78.5908 -78.5908 -78.5908 -78.5908 -78.5907 -78.5907 -78.5907 -78.5907 -40.5683 -40.5683 -40.5683 -40.5683 -40.5683 -40.5683 -40.5682 -40.5682 -34.9667 -34.9667 -34.9667 -34.9667 -34.9666 -34.9666 -34.9665 -34.9665 -3.6639 -3.6639 -3.5578 -3.5578 -3.5578 -3.5578 -3.5278 -3.5278 0.6215 0.6215 0.6577 0.6577 0.6603 0.6603 0.6637 0.6637 1.1348 1.1348 1.1758 1.1758 1.1793 1.1793 1.1926 1.1926 6.3746 6.3746 6.6450 6.6450 6.7028 6.7028 7.5339 7.5339 8.2903 8.2903 8.3250 8.3250 8.6855 8.6855 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 0.1567 0.1567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5125 ( 4641 PWs) bands (ev): -78.1446 -78.1446 -78.1446 -78.1446 -78.1445 -78.1445 -78.1444 -78.1444 -40.2237 -40.2237 -40.2237 -40.2237 -40.2236 -40.2236 -40.2236 -40.2236 -34.6023 -34.6023 -34.6023 -34.6023 -34.6022 -34.6022 -34.6021 -34.6021 -5.1940 -5.1940 -5.1459 -5.1459 -5.1459 -5.1459 -5.1331 -5.1331 1.0249 1.0249 1.0606 1.0606 1.0617 1.0617 1.0672 1.0672 1.5383 1.5383 1.5789 1.5789 1.5804 1.5804 1.5964 1.5964 4.9968 4.9968 5.4158 5.4158 5.4450 5.4450 5.5289 5.5289 7.3928 7.3928 7.5495 7.5495 8.0460 8.0460 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 0.9998 0.9998 0.0557 0.0557 0.0000 0.0000 k = 0.0000 0.0000 1.0250 ( 4657 PWs) bands (ev): -76.8193 -76.8193 -76.8193 -76.8193 -76.8192 -76.8192 -76.8192 -76.8192 -39.2047 -39.2047 -39.2047 -39.2047 -39.2045 -39.2045 -39.2044 -39.2044 -33.5049 -33.5049 -33.5049 -33.5049 -33.5049 -33.5049 -33.5048 -33.5048 -11.1750 -11.1750 -11.1721 -11.1721 -11.1721 -11.1721 -11.1709 -11.1709 2.2293 2.2293 2.2599 2.2599 2.2636 2.2636 2.2718 2.2718 2.7434 2.7434 2.7746 2.7746 2.7820 2.7820 2.8021 2.8021 3.3820 3.3820 3.8662 3.8662 3.8724 3.8724 3.9833 3.9833 8.2455 8.2455 8.4978 8.4978 8.7989 8.7989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.5376 ( 4633 PWs) bands (ev): -74.6513 -74.6513 -74.6512 -74.6512 -74.6511 -74.6511 -74.6511 -74.6511 -37.5971 -37.5971 -37.5969 -37.5969 -37.5967 -37.5967 -37.5966 -37.5966 -31.6642 -31.6642 -31.6642 -31.6642 -31.6642 -31.6642 -31.6642 -31.6642 -19.3721 -19.3721 -19.3721 -19.3721 -19.3720 -19.3720 -19.3720 -19.3720 4.2155 4.2155 4.2359 4.2359 4.2470 4.2470 4.2570 4.2570 4.5462 4.5462 4.7204 4.7204 4.7332 4.7332 4.7606 4.7606 4.7982 4.7982 5.0288 5.0288 5.0598 5.0598 5.1161 5.1161 10.0667 10.0667 10.3235 10.3235 10.5722 10.5722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 2.0501 ( 4585 PWs) bands (ev): -71.6900 -71.6900 -71.6899 -71.6899 -71.6898 -71.6898 -71.6897 -71.6897 -35.9644 -35.9644 -35.9644 -35.9644 -35.9637 -35.9637 -35.9637 -35.9637 -29.0713 -29.0713 -29.0712 -29.0712 -29.0712 -29.0712 -29.0710 -29.0710 -27.0312 -27.0312 -27.0310 -27.0310 -27.0307 -27.0307 -27.0305 -27.0305 6.9413 6.9413 6.9504 6.9504 6.9654 6.9654 6.9689 6.9689 7.0248 7.0248 7.3531 7.3531 7.4274 7.4274 7.4706 7.4706 7.5416 7.5416 7.5693 7.5693 7.5723 7.5723 7.6274 7.6274 11.9169 11.9170 11.9956 11.9956 12.0161 12.0162 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 0.9979 0.9979 0.9510 0.9510 0.0955 0.0955 0.0136 0.0136 0.0109 0.0109 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 2.5626 ( 4533 PWs) bands (ev): -67.9929 -67.9929 -67.9929 -67.9929 -67.9927 -67.9927 -67.9927 -67.9927 -38.4032 -38.4032 -38.4032 -38.4032 -38.4025 -38.4025 -38.4024 -38.4024 -29.4895 -29.4895 -29.4894 -29.4894 -29.4891 -29.4891 -29.4890 -29.4890 -25.7401 -25.7401 -25.7400 -25.7400 -25.7399 -25.7399 -25.7399 -25.7399 4.7496 4.7496 4.7504 4.7504 4.7504 4.7504 4.7540 4.7540 6.6845 6.6845 6.6849 6.6849 6.6849 6.6849 6.6871 6.6871 10.3710 10.3710 10.3907 10.3907 10.3944 10.3944 10.4159 10.4159 10.4471 10.4471 10.7501 10.7501 10.8241 10.8241 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 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 3.0751 ( 4558 PWs) bands (ev): -63.6565 -63.6565 -63.6564 -63.6564 -63.6563 -63.6563 -63.6562 -63.6562 -44.8316 -44.8316 -44.8311 -44.8311 -44.8308 -44.8308 -44.8307 -44.8307 -26.8116 -26.8116 -26.8112 -26.8112 -26.8112 -26.8112 -26.8108 -26.8108 -21.7948 -21.7948 -21.7946 -21.7946 -21.7946 -21.7946 -21.7942 -21.7942 -2.3492 -2.3492 -2.3490 -2.3490 -2.3490 -2.3490 -2.3486 -2.3486 -0.7678 -0.7678 -0.7678 -0.7678 -0.7678 -0.7678 -0.7674 -0.7674 14.2291 14.2291 14.2468 14.2468 14.2572 14.2573 14.2669 14.2670 14.5283 14.5287 14.7944 14.7964 14.8467 14.8481 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 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 3.5877 ( 4550 PWs) bands (ev): -59.1631 -59.1631 -59.1630 -59.1630 -59.1628 -59.1628 -59.1628 -59.1628 -50.6499 -50.6499 -50.6499 -50.6499 -50.6497 -50.6497 -50.6497 -50.6497 -24.0164 -24.0164 -24.0163 -24.0163 -24.0162 -24.0162 -24.0162 -24.0162 -17.9959 -17.9959 -17.9958 -17.9958 -17.9958 -17.9958 -17.9958 -17.9958 -7.1364 -7.1364 -7.1359 -7.1359 -7.1359 -7.1359 -7.1356 -7.1356 -6.3577 -6.3577 -6.3572 -6.3572 -6.3572 -6.3572 -6.3569 -6.3569 17.6960 17.6960 17.7157 17.7157 17.7169 17.7169 17.7228 17.7229 18.4807 18.4814 18.4966 18.4968 18.5001 18.5025 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 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 0.3333-0.0000 ( 4651 PWs) bands (ev): -78.5910 -78.5910 -78.5909 -78.5909 -78.5908 -78.5908 -78.5906 -78.5906 -40.5684 -40.5684 -40.5684 -40.5684 -40.5683 -40.5683 -40.5682 -40.5682 -34.9667 -34.9667 -34.9667 -34.9667 -34.9667 -34.9667 -34.9665 -34.9665 -3.6410 -3.6410 -3.5900 -3.5900 -3.5475 -3.5475 -3.5302 -3.5302 0.6282 0.6282 0.6452 0.6452 0.6610 0.6610 0.6646 0.6646 1.1460 1.1460 1.1668 1.1668 1.1817 1.1817 1.1910 1.1910 6.4481 6.4481 6.6425 6.6425 6.8377 6.8377 7.5161 7.5161 7.8276 7.8276 8.4455 8.4455 8.7525 8.7525 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 0.4075 0.4075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.5125 ( 4642 PWs) bands (ev): -78.1446 -78.1446 -78.1445 -78.1445 -78.1445 -78.1445 -78.1445 -78.1445 -40.2237 -40.2237 -40.2237 -40.2237 -40.2236 -40.2236 -40.2236 -40.2236 -34.6022 -34.6022 -34.6022 -34.6022 -34.6022 -34.6022 -34.6021 -34.6021 -5.1836 -5.1836 -5.1605 -5.1605 -5.1413 -5.1413 -5.1340 -5.1340 1.0316 1.0316 1.0482 1.0482 1.0634 1.0634 1.0678 1.0678 1.5494 1.5494 1.5698 1.5698 1.5847 1.5847 1.5941 1.5941 5.0639 5.0639 5.2517 5.2517 5.4704 5.4704 5.5458 5.5458 7.4077 7.4077 7.7146 7.7146 7.9326 7.9326 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 1.0250 ( 4642 PWs) bands (ev): -76.8193 -76.8193 -76.8192 -76.8192 -76.8192 -76.8192 -76.8191 -76.8191 -39.2046 -39.2046 -39.2046 -39.2046 -39.2044 -39.2044 -39.2043 -39.2043 -33.5049 -33.5049 -33.5048 -33.5048 -33.5048 -33.5048 -33.5047 -33.5047 -11.1747 -11.1747 -11.1731 -11.1731 -11.1716 -11.1716 -11.1709 -11.1709 2.2358 2.2358 2.2511 2.2511 2.2642 2.2642 2.2718 2.2718 2.7543 2.7543 2.7714 2.7714 2.7867 2.7867 2.7974 2.7974 3.4718 3.4718 3.6975 3.6975 3.9113 3.9113 3.9852 3.9852 8.2943 8.2943 8.5885 8.5885 8.8627 8.8627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 1.5376 ( 4605 PWs) bands (ev): -74.6512 -74.6512 -74.6511 -74.6511 -74.6510 -74.6510 -74.6510 -74.6510 -37.5969 -37.5969 -37.5968 -37.5968 -37.5965 -37.5965 -37.5964 -37.5964 -31.6642 -31.6642 -31.6642 -31.6642 -31.6641 -31.6641 -31.6639 -31.6639 -19.3722 -19.3722 -19.3719 -19.3719 -19.3718 -19.3718 -19.3715 -19.3715 4.2215 4.2215 4.2338 4.2338 4.2440 4.2440 4.2571 4.2571 4.6281 4.6281 4.7274 4.7274 4.7446 4.7446 4.7649 4.7649 4.7859 4.7859 4.8869 4.8869 5.0712 5.0712 5.1273 5.1273 10.1162 10.1162 10.3958 10.3958 10.6850 10.6850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 2.0501 ( 4577 PWs) bands (ev): -71.6899 -71.6899 -71.6899 -71.6899 -71.6897 -71.6897 -71.6897 -71.6897 -35.9643 -35.9643 -35.9643 -35.9643 -35.9636 -35.9636 -35.9635 -35.9635 -29.0712 -29.0712 -29.0712 -29.0712 -29.0710 -29.0710 -29.0710 -29.0710 -27.0311 -27.0311 -27.0309 -27.0309 -27.0306 -27.0306 -27.0304 -27.0304 6.9450 6.9450 6.9540 6.9540 6.9607 6.9607 6.9812 6.9812 7.0965 7.0965 7.2881 7.2881 7.4174 7.4174 7.4900 7.4900 7.4982 7.4982 7.5373 7.5373 7.5891 7.5891 7.6297 7.6297 11.9120 11.9120 11.9904 11.9904 12.1821 12.1821 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 0.9990 0.9990 0.8243 0.8243 0.7197 0.7197 0.1263 0.1263 0.0032 0.0032 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 2.5626 ( 4542 PWs) bands (ev): -67.9930 -67.9930 -67.9929 -67.9929 -67.9928 -67.9928 -67.9928 -67.9928 -38.4033 -38.4033 -38.4032 -38.4032 -38.4025 -38.4025 -38.4024 -38.4024 -29.4897 -29.4897 -29.4896 -29.4896 -29.4892 -29.4892 -29.4891 -29.4891 -25.7402 -25.7402 -25.7402 -25.7402 -25.7401 -25.7401 -25.7401 -25.7401 4.7497 4.7497 4.7502 4.7502 4.7515 4.7515 4.7532 4.7532 6.6846 6.6846 6.6849 6.6849 6.6856 6.6856 6.6866 6.6866 10.3903 10.3903 10.3996 10.3996 10.4042 10.4042 10.4288 10.4288 10.4836 10.4836 10.6750 10.6750 10.8172 10.8172 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 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 0.3333 3.0751 ( 4547 PWs) bands (ev): -63.6565 -63.6565 -63.6564 -63.6564 -63.6563 -63.6563 -63.6562 -63.6562 -44.8314 -44.8314 -44.8311 -44.8311 -44.8309 -44.8309 -44.8307 -44.8307 -26.8114 -26.8114 -26.8113 -26.8113 -26.8111 -26.8111 -26.8110 -26.8110 -21.7947 -21.7947 -21.7946 -21.7946 -21.7945 -21.7945 -21.7944 -21.7944 -2.3490 -2.3490 -2.3489 -2.3489 -2.3487 -2.3487 -2.3484 -2.3484 -0.7677 -0.7677 -0.7677 -0.7677 -0.7675 -0.7675 -0.7673 -0.7673 14.2346 14.2346 14.2457 14.2457 14.2549 14.2549 14.2665 14.2665 14.6111 14.6111 14.7765 14.7765 14.8348 14.8348 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 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 0.3333 3.5877 ( 4548 PWs) bands (ev): -59.1631 -59.1631 -59.1630 -59.1630 -59.1629 -59.1629 -59.1628 -59.1628 -50.6499 -50.6499 -50.6498 -50.6498 -50.6496 -50.6496 -50.6496 -50.6496 -24.0164 -24.0164 -24.0163 -24.0163 -24.0161 -24.0161 -24.0161 -24.0161 -17.9959 -17.9959 -17.9958 -17.9958 -17.9957 -17.9957 -17.9957 -17.9957 -7.1363 -7.1363 -7.1362 -7.1362 -7.1360 -7.1360 -7.1358 -7.1358 -6.3576 -6.3576 -6.3575 -6.3575 -6.3573 -6.3573 -6.3571 -6.3571 17.7005 17.7006 17.7102 17.7102 17.7183 17.7183 17.7221 17.7221 18.4821 18.4837 18.4922 18.4948 18.5040 18.5049 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 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 = 0.3333 0.3333-0.0000 ( 4645 PWs) bands (ev): -78.5911 -78.5911 -78.5909 -78.5909 -78.5909 -78.5909 -78.5906 -78.5906 -40.5685 -40.5685 -40.5683 -40.5683 -40.5683 -40.5683 -40.5682 -40.5682 -34.9668 -34.9668 -34.9667 -34.9667 -34.9667 -34.9667 -34.9665 -34.9665 -3.6215 -3.6215 -3.5882 -3.5882 -3.5586 -3.5586 -3.5407 -3.5407 0.6345 0.6345 0.6471 0.6471 0.6531 0.6531 0.6600 0.6600 1.1539 1.1539 1.1656 1.1656 1.1814 1.1814 1.1880 1.1880 6.5794 6.5794 6.7689 6.7689 6.8145 6.8145 7.2666 7.2666 7.8821 7.8821 8.2919 8.2919 8.6969 8.6969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.5125 ( 4642 PWs) bands (ev): -78.1446 -78.1446 -78.1445 -78.1445 -78.1445 -78.1445 -78.1444 -78.1444 -40.2237 -40.2237 -40.2237 -40.2237 -40.2236 -40.2236 -40.2235 -40.2235 -34.6022 -34.6022 -34.6022 -34.6022 -34.6022 -34.6022 -34.6022 -34.6022 -5.1748 -5.1748 -5.1597 -5.1597 -5.1463 -5.1463 -5.1385 -5.1385 1.0378 1.0378 1.0501 1.0501 1.0563 1.0563 1.0632 1.0632 1.5573 1.5573 1.5686 1.5686 1.5850 1.5850 1.5914 1.5914 5.1280 5.1280 5.2658 5.2658 5.3757 5.3757 5.4750 5.4750 7.6523 7.6523 7.8591 7.8591 8.1114 8.1114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 1.0250 ( 4619 PWs) bands (ev): -76.8193 -76.8193 -76.8191 -76.8191 -76.8190 -76.8190 -76.8190 -76.8190 -39.2046 -39.2046 -39.2044 -39.2044 -39.2043 -39.2043 -39.2042 -39.2042 -33.5048 -33.5048 -33.5047 -33.5047 -33.5047 -33.5047 -33.5046 -33.5046 -11.1739 -11.1739 -11.1729 -11.1729 -11.1717 -11.1717 -11.1710 -11.1710 2.2420 2.2420 2.2528 2.2528 2.2596 2.2596 2.2671 2.2671 2.7613 2.7613 2.7707 2.7707 2.7894 2.7894 2.7954 2.7954 3.5522 3.5522 3.7090 3.7090 3.8334 3.8334 3.9254 3.9254 8.5315 8.5315 8.7886 8.7886 8.9761 8.9761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 1.5376 ( 4610 PWs) bands (ev): -74.6512 -74.6512 -74.6512 -74.6512 -74.6511 -74.6511 -74.6510 -74.6510 -37.5970 -37.5970 -37.5969 -37.5969 -37.5966 -37.5966 -37.5965 -37.5965 -31.6643 -31.6643 -31.6641 -31.6641 -31.6641 -31.6641 -31.6640 -31.6640 -19.3721 -19.3721 -19.3719 -19.3719 -19.3717 -19.3717 -19.3716 -19.3716 4.2271 4.2271 4.2351 4.2351 4.2429 4.2429 4.2526 4.2526 4.6860 4.6860 4.7366 4.7366 4.7625 4.7625 4.7725 4.7725 4.7838 4.7838 4.8964 4.8964 4.9923 4.9923 5.0731 5.0731 10.3449 10.3449 10.6056 10.6056 10.7709 10.7709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 2.0501 ( 4584 PWs) bands (ev): -71.6899 -71.6899 -71.6899 -71.6899 -71.6897 -71.6897 -71.6897 -71.6897 -35.9644 -35.9644 -35.9643 -35.9643 -35.9637 -35.9637 -35.9635 -35.9635 -29.0713 -29.0713 -29.0712 -29.0712 -29.0710 -29.0710 -29.0709 -29.0709 -27.0310 -27.0310 -27.0309 -27.0309 -27.0306 -27.0306 -27.0305 -27.0305 6.9491 6.9491 6.9550 6.9550 6.9652 6.9652 6.9774 6.9774 7.1672 7.1672 7.2998 7.2998 7.3903 7.3903 7.4701 7.4701 7.5079 7.5079 7.5392 7.5392 7.5451 7.5451 7.5903 7.5903 11.9949 11.9949 12.1000 12.1000 12.1665 12.1665 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 0.9999 0.9999 0.9527 0.9527 0.5558 0.5558 0.1118 0.1118 0.0752 0.0752 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 2.5626 ( 4553 PWs) bands (ev): -67.9931 -67.9931 -67.9930 -67.9930 -67.9928 -67.9928 -67.9928 -67.9928 -38.4033 -38.4033 -38.4032 -38.4032 -38.4025 -38.4025 -38.4024 -38.4024 -29.4898 -29.4898 -29.4897 -29.4897 -29.4893 -29.4893 -29.4892 -29.4892 -25.7404 -25.7404 -25.7402 -25.7402 -25.7402 -25.7402 -25.7401 -25.7401 4.7500 4.7500 4.7505 4.7505 4.7514 4.7514 4.7525 4.7525 6.6847 6.6847 6.6850 6.6850 6.6855 6.6855 6.6862 6.6862 10.3945 10.3945 10.4007 10.4007 10.4128 10.4128 10.4256 10.4256 10.5512 10.5512 10.6867 10.6867 10.7808 10.7808 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 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 = 0.3333 0.3333 3.0751 ( 4541 PWs) bands (ev): -63.6565 -63.6565 -63.6564 -63.6564 -63.6562 -63.6562 -63.6562 -63.6562 -44.8314 -44.8314 -44.8312 -44.8312 -44.8309 -44.8309 -44.8307 -44.8307 -26.8114 -26.8114 -26.8112 -26.8112 -26.8111 -26.8111 -26.8110 -26.8110 -21.7947 -21.7947 -21.7945 -21.7945 -21.7945 -21.7945 -21.7944 -21.7944 -2.3489 -2.3489 -2.3488 -2.3488 -2.3486 -2.3486 -2.3484 -2.3484 -0.7676 -0.7676 -0.7676 -0.7676 -0.7674 -0.7674 -0.7673 -0.7673 14.2395 14.2395 14.2472 14.2472 14.2541 14.2541 14.2628 14.2628 14.6804 14.6804 14.7877 14.7877 14.8355 14.8355 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 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 = 0.3333 0.3333 3.5877 ( 4562 PWs) bands (ev): -59.1631 -59.1631 -59.1631 -59.1631 -59.1629 -59.1629 -59.1628 -59.1628 -50.6499 -50.6499 -50.6499 -50.6499 -50.6496 -50.6496 -50.6496 -50.6496 -24.0166 -24.0166 -24.0163 -24.0163 -24.0163 -24.0163 -24.0162 -24.0162 -17.9960 -17.9960 -17.9959 -17.9959 -17.9959 -17.9959 -17.9958 -17.9958 -7.1363 -7.1363 -7.1362 -7.1362 -7.1361 -7.1361 -7.1358 -7.1358 -6.3576 -6.3576 -6.3575 -6.3575 -6.3574 -6.3574 -6.3571 -6.3571 17.7042 17.7043 17.7109 17.7109 17.7159 17.7160 17.7198 17.7199 18.4867 18.4869 18.4950 18.4997 18.5035 18.5039 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 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 7.5110 ev ! total energy = -543.83470228 Ry Harris-Foulkes estimate = -543.83470228 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -660.27799097 Ry hartree contribution = 332.39611957 Ry xc contribution = -172.70915759 Ry ewald contribution = -43.24324654 Ry smearing contrib. (-TS) = -0.00042675 Ry convergence has been achieved in 12 iterations Writing output data file Ta.save init_run : 7.57s CPU 4.02s WALL ( 1 calls) electrons : 178.38s CPU 97.84s WALL ( 1 calls) Called by init_run: wfcinit : 6.43s CPU 3.39s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 146.96s CPU 81.01s WALL ( 12 calls) sum_band : 28.38s CPU 15.22s WALL ( 12 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.22s CPU 0.11s WALL ( 13 calls) newd : 2.75s CPU 1.45s WALL ( 13 calls) mix_rho : 0.16s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.06s WALL ( 600 calls) cegterg : 144.91s CPU 79.94s WALL ( 288 calls) Called by sum_band: sum_band:bec : 4.10s CPU 2.10s WALL ( 288 calls) addusdens : 0.43s CPU 0.28s WALL ( 12 calls) Called by *egterg: h_psi : 114.20s CPU 62.31s WALL ( 1079 calls) s_psi : 2.83s CPU 1.49s WALL ( 1079 calls) g_psi : 0.04s CPU 0.02s WALL ( 767 calls) cdiaghg : 27.13s CPU 15.63s WALL ( 1055 calls) cegterg:over : 2.70s CPU 1.46s WALL ( 767 calls) cegterg:upda : 1.60s CPU 0.86s WALL ( 767 calls) cegterg:last : 0.61s CPU 0.36s WALL ( 288 calls) cdiaghg:chol : 1.09s CPU 0.66s WALL ( 1055 calls) cdiaghg:inve : 0.53s CPU 0.29s WALL ( 1055 calls) cdiaghg:para : 1.34s CPU 0.83s WALL ( 2110 calls) Called by h_psi: h_psi:vloc : 107.56s CPU 58.84s WALL ( 1079 calls) h_psi:vnl : 6.59s CPU 3.44s WALL ( 1079 calls) add_vuspsi : 4.06s CPU 2.11s WALL ( 1079 calls) General routines calbec : 3.39s CPU 1.78s WALL ( 1367 calls) fft : 0.61s CPU 0.34s WALL ( 387 calls) ffts : 0.14s CPU 0.07s WALL ( 100 calls) fftw : 124.28s CPU 67.79s WALL ( 218976 calls) interpolate : 0.29s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 77.46s CPU 41.98s WALL ( 219463 calls) PWSCF : 3m 9.72s CPU 1m47.11s WALL This run was terminated on: 7:23:57 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=