Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 96 26 5292 5292 764 Max 97 97 27 5297 5297 767 Sum 3461 3461 959 190539 190539 27573 bravais-lattice index = 14 lattice parameter (alat) = 8.9573 a.u. unit-cell volume = 1349.4557 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.957301 celldm(2)= 1.318565 celldm(3)= 1.424051 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 1.318565 0.000000 ) a(3) = ( 0.000000 0.000000 1.424051 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.758400 -0.000000 ) b(3) = ( 0.000000 0.000000 0.702222 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ba 10.00 137.32700 Ba( 1.00) Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7120253 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7120253 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7120253 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7120253 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1755556), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3511111), wk = 0.0104167 k( 4) = ( 0.0000000 0.1896000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1896000 0.1755556), wk = 0.0416667 k( 6) = ( 0.0000000 0.1896000 -0.3511111), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3792000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3792000 0.1755556), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3792000 -0.3511111), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1755556), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3511111), wk = 0.0208333 k( 13) = ( 0.1666667 0.1896000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1896000 0.1755556), wk = 0.0833333 k( 15) = ( 0.1666667 0.1896000 -0.3511111), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3792000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3792000 0.1755556), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3792000 -0.3511111), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1755556), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3511111), wk = 0.0208333 k( 22) = ( 0.3333333 0.1896000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1896000 0.1755556), wk = 0.0833333 k( 24) = ( 0.3333333 0.1896000 -0.3511111), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3792000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3792000 0.1755556), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3792000 -0.3511111), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1755556), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3511111), wk = 0.0104167 k( 31) = ( -0.5000000 0.1896000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1896000 0.1755556), wk = 0.0416667 k( 33) = ( -0.5000000 0.1896000 -0.3511111), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3792000 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3792000 0.1755556), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3792000 -0.3511111), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 190539 G-vectors FFT dimensions: ( 60, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 1370, 48) NL pseudopotentials 2.03 Mb ( 685, 194) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5294) G-vector shells 0.02 Mb ( 2639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.01 Mb ( 1370, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.28 Mb ( 194, 2, 48) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 39.94638, renormalised to 40.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 83.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 23.0 secs total energy = -207.74789927 Ry Harris-Foulkes estimate = -208.08106986 Ry estimated scf accuracy < 0.49417268 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 5.3 total cpu time spent up to now is 39.2 secs total energy = -207.70838170 Ry Harris-Foulkes estimate = -208.25325885 Ry estimated scf accuracy < 1.43786462 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 3.1 total cpu time spent up to now is 52.3 secs total energy = -207.98781525 Ry Harris-Foulkes estimate = -207.99825137 Ry estimated scf accuracy < 0.03375151 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-05, avg # of iterations = 3.5 total cpu time spent up to now is 65.4 secs total energy = -207.99163739 Ry Harris-Foulkes estimate = -207.99362255 Ry estimated scf accuracy < 0.00651668 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.63E-05, avg # of iterations = 3.4 total cpu time spent up to now is 77.7 secs total energy = -207.99268880 Ry Harris-Foulkes estimate = -207.99272818 Ry estimated scf accuracy < 0.00017368 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 4.6 total cpu time spent up to now is 93.3 secs total energy = -207.99273774 Ry Harris-Foulkes estimate = -207.99275043 Ry estimated scf accuracy < 0.00004707 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 106.0 secs total energy = -207.99274261 Ry Harris-Foulkes estimate = -207.99274850 Ry estimated scf accuracy < 0.00003338 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 118.1 secs total energy = -207.99274571 Ry Harris-Foulkes estimate = -207.99274575 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 3.8 total cpu time spent up to now is 133.1 secs total energy = -207.99274586 Ry Harris-Foulkes estimate = -207.99274590 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 2.1 total cpu time spent up to now is 144.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23807 PWs) bands (ev): -40.6319 -40.6319 -40.6297 -40.6297 -40.6053 -40.6053 -40.6034 -40.6034 -22.6551 -22.6551 -22.6095 -22.6095 -9.3727 -9.3727 -9.2283 -9.2283 -7.4632 -7.4632 -7.3138 -7.3138 -7.2661 -7.2661 -7.1059 -7.1059 -1.4006 -1.4006 -0.8443 -0.8443 4.0393 4.0393 4.1310 4.1310 4.5426 4.5426 4.8009 4.8009 4.9670 4.9670 5.1925 5.1925 5.7732 5.7732 6.0073 6.0073 6.6676 6.6676 6.9436 6.9436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1756 ( 23825 PWs) bands (ev): -40.6316 -40.6316 -40.6300 -40.6300 -40.6050 -40.6050 -40.6037 -40.6037 -22.6484 -22.6484 -22.6162 -22.6162 -9.3525 -9.3525 -9.2502 -9.2502 -7.4315 -7.4315 -7.3238 -7.3238 -7.2577 -7.2577 -7.1485 -7.1485 -1.2766 -1.2766 -0.8833 -0.8833 3.9129 3.9129 4.0177 4.0177 4.3880 4.3880 4.8895 4.8895 5.0402 5.0402 5.3704 5.3704 5.5054 5.5054 6.2997 6.2997 6.9250 6.9250 7.2298 7.2298 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 0.9999 0.9999 0.2836 0.2836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3511 ( 23806 PWs) bands (ev): -40.6308 -40.6308 -40.6308 -40.6308 -40.6043 -40.6043 -40.6043 -40.6043 -22.6323 -22.6323 -22.6323 -22.6323 -9.3022 -9.3022 -9.3022 -9.3022 -7.3646 -7.3646 -7.3646 -7.3646 -7.2223 -7.2223 -7.2223 -7.2223 -1.0368 -1.0368 -1.0368 -1.0368 3.8463 3.8463 3.8463 3.8463 4.5912 4.5912 4.5912 4.5912 5.2213 5.2213 5.2213 5.2213 5.8326 5.8326 5.8326 5.8326 7.3485 7.3485 7.3485 7.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1896-0.0000 ( 23854 PWs) bands (ev): -40.6319 -40.6319 -40.6297 -40.6297 -40.6053 -40.6053 -40.6034 -40.6034 -22.6550 -22.6550 -22.6095 -22.6095 -9.3731 -9.3731 -9.2311 -9.2311 -7.4632 -7.4632 -7.3164 -7.3164 -7.2759 -7.2759 -7.1068 -7.1068 -1.2507 -1.2507 -0.8308 -0.8308 3.5095 3.5095 3.8367 3.8367 4.0556 4.0556 4.6307 4.6307 4.8959 4.8959 5.8070 5.8070 5.8728 5.8728 6.6666 6.6666 6.8461 6.8461 7.5069 7.5073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1896 0.1756 ( 23855 PWs) bands (ev): -40.6316 -40.6316 -40.6300 -40.6300 -40.6050 -40.6050 -40.6037 -40.6037 -22.6484 -22.6484 -22.6162 -22.6162 -9.3532 -9.3532 -9.2526 -9.2526 -7.4333 -7.4333 -7.3291 -7.3291 -7.2639 -7.2639 -7.1479 -7.1479 -1.1433 -1.1433 -0.8431 -0.8431 3.2243 3.2243 3.8037 3.8037 4.5034 4.5034 4.7207 4.7207 4.7284 4.7284 5.5058 5.5058 5.8262 5.8262 6.6307 6.6307 7.2877 7.2877 7.3507 7.3507 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 0.2776 0.2776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1896-0.3511 ( 23850 PWs) bands (ev): -40.6308 -40.6308 -40.6308 -40.6308 -40.6044 -40.6044 -40.6044 -40.6044 -22.6323 -22.6323 -22.6323 -22.6323 -9.3038 -9.3038 -9.3038 -9.3038 -7.3707 -7.3707 -7.3707 -7.3707 -7.2223 -7.2223 -7.2223 -7.2223 -0.9455 -0.9455 -0.9455 -0.9455 3.3638 3.3638 3.3638 3.3638 4.7519 4.7519 4.7519 4.7519 5.0207 5.0207 5.0207 5.0207 6.0909 6.0909 6.0909 6.0909 7.7161 7.7161 7.7161 7.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3792 0.0000 ( 23834 PWs) bands (ev): -40.6319 -40.6319 -40.6297 -40.6297 -40.6053 -40.6053 -40.6034 -40.6034 -22.6550 -22.6550 -22.6094 -22.6094 -9.3735 -9.3735 -9.2338 -9.2338 -7.4631 -7.4631 -7.3184 -7.3184 -7.2862 -7.2862 -7.1077 -7.1077 -0.9988 -0.9988 -0.9138 -0.9138 3.2474 3.2474 3.5008 3.5008 3.6811 3.6811 4.4146 4.4146 5.1095 5.1095 5.8354 5.8354 6.2311 6.2311 7.1407 7.1407 7.3356 7.3356 7.8328 7.8330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3792 0.1756 ( 23848 PWs) bands (ev): -40.6316 -40.6316 -40.6300 -40.6300 -40.6050 -40.6050 -40.6037 -40.6037 -22.6484 -22.6484 -22.6161 -22.6161 -9.3540 -9.3540 -9.2551 -9.2551 -7.4351 -7.4351 -7.3346 -7.3346 -7.2696 -7.2696 -7.1475 -7.1475 -0.9434 -0.9434 -0.8596 -0.8596 2.8870 2.8870 3.4272 3.4272 4.3670 4.3670 4.5175 4.5175 4.8369 4.8369 5.4318 5.4318 6.2861 6.2861 6.9635 6.9635 7.4778 7.4778 7.7074 7.7074 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 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3792-0.3511 ( 23848 PWs) bands (ev): -40.6308 -40.6308 -40.6308 -40.6308 -40.6043 -40.6043 -40.6043 -40.6043 -22.6323 -22.6323 -22.6323 -22.6323 -9.3054 -9.3054 -9.3054 -9.3054 -7.3767 -7.3767 -7.3767 -7.3767 -7.2222 -7.2222 -7.2222 -7.2222 -0.8474 -0.8474 -0.8474 -0.8474 3.0220 3.0220 3.0220 3.0220 4.7624 4.7624 4.7624 4.7624 4.8612 4.8612 4.8612 4.8612 6.4767 6.4767 6.4767 6.4767 7.6698 7.6698 7.6698 7.6698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 23801 PWs) bands (ev): -40.6301 -40.6301 -40.6279 -40.6279 -40.6071 -40.6071 -40.6052 -40.6052 -22.6503 -22.6503 -22.6108 -22.6108 -9.3707 -9.3707 -9.2460 -9.2460 -7.4537 -7.4537 -7.3295 -7.3295 -7.2793 -7.2793 -7.1447 -7.1447 -1.2908 -1.2908 -0.7898 -0.7898 4.0798 4.0798 4.1649 4.1649 4.2718 4.2718 4.5638 4.5638 4.7236 4.7236 4.9198 4.9198 5.4799 5.4799 6.2759 6.2759 6.3129 6.3129 7.0043 7.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7210 0.7210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1756 ( 23804 PWs) bands (ev): -40.6298 -40.6298 -40.6282 -40.6282 -40.6068 -40.6068 -40.6054 -40.6054 -22.6445 -22.6445 -22.6166 -22.6166 -9.3543 -9.3543 -9.2658 -9.2658 -7.4429 -7.4429 -7.3163 -7.3163 -7.2911 -7.2911 -7.1636 -7.1636 -1.1751 -1.1751 -0.8193 -0.8193 3.7759 3.7759 4.0487 4.0487 4.2505 4.2505 4.5372 4.5372 4.9467 4.9467 5.0621 5.0621 5.4426 5.4426 6.0723 6.0723 6.9219 6.9219 7.0782 7.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9757 0.9757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3511 ( 23824 PWs) bands (ev): -40.6290 -40.6290 -40.6290 -40.6290 -40.6061 -40.6061 -40.6061 -40.6061 -22.6306 -22.6306 -22.6306 -22.6306 -9.3155 -9.3155 -9.3080 -9.3080 -7.4296 -7.4296 -7.3114 -7.3114 -7.2937 -7.2937 -7.1857 -7.1857 -0.9588 -0.9588 -0.9474 -0.9474 3.6776 3.6776 3.6865 3.6865 4.6401 4.6401 4.6583 4.6583 4.7996 4.7996 4.8523 4.8523 5.7615 5.7615 5.7679 5.7679 7.2072 7.2072 7.2102 7.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1896-0.0000 ( 23832 PWs) bands (ev): -40.6301 -40.6301 -40.6279 -40.6279 -40.6071 -40.6071 -40.6052 -40.6052 -22.6503 -22.6503 -22.6108 -22.6108 -9.3710 -9.3710 -9.2483 -9.2483 -7.4533 -7.4533 -7.3322 -7.3322 -7.2872 -7.2872 -7.1454 -7.1454 -1.1723 -1.1723 -0.8006 -0.8006 3.7113 3.7113 3.9139 3.9139 3.9544 3.9544 4.3424 4.3424 4.8623 4.8623 5.2952 5.2952 6.0532 6.0532 6.4377 6.4377 6.9008 6.9008 7.0099 7.0100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1896 0.1756 ( 23840 PWs) bands (ev): -40.6298 -40.6298 -40.6283 -40.6283 -40.6068 -40.6068 -40.6054 -40.6054 -22.6445 -22.6445 -22.6166 -22.6166 -9.3549 -9.3549 -9.2678 -9.2678 -7.4444 -7.4444 -7.3201 -7.3201 -7.2956 -7.2956 -7.1645 -7.1645 -1.0725 -1.0725 -0.8056 -0.8056 3.3477 3.3477 3.8178 3.8178 4.2717 4.2717 4.6639 4.6639 4.7218 4.7218 4.9932 4.9932 6.0488 6.0488 6.6064 6.6064 6.8613 6.8613 7.0988 7.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1896-0.3511 ( 23834 PWs) bands (ev): -40.6290 -40.6290 -40.6290 -40.6290 -40.6061 -40.6061 -40.6061 -40.6061 -22.6305 -22.6305 -22.6305 -22.6305 -9.3169 -9.3169 -9.3092 -9.3092 -7.4339 -7.4339 -7.3145 -7.3145 -7.2957 -7.2957 -7.1866 -7.1866 -0.8978 -0.8978 -0.8845 -0.8845 3.4151 3.4151 3.4223 3.4223 4.5704 4.5704 4.5813 4.5813 4.8042 4.8042 4.8087 4.8087 6.2382 6.2382 6.2489 6.2489 7.2973 7.2973 7.3191 7.3191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3792 0.0000 ( 23864 PWs) bands (ev): -40.6301 -40.6301 -40.6279 -40.6279 -40.6071 -40.6071 -40.6052 -40.6052 -22.6502 -22.6502 -22.6107 -22.6107 -9.3714 -9.3714 -9.2506 -9.2506 -7.4530 -7.4530 -7.3344 -7.3344 -7.2954 -7.2954 -7.1462 -7.1462 -0.9762 -0.9762 -0.8881 -0.8881 3.4553 3.4553 3.7082 3.7082 3.7740 3.7740 4.2367 4.2367 5.0476 5.0476 5.2904 5.2904 6.4430 6.4430 6.6798 6.6798 6.8786 6.8786 7.2385 7.2385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3792 0.1756 ( 23850 PWs) bands (ev): -40.6298 -40.6298 -40.6283 -40.6283 -40.6068 -40.6068 -40.6054 -40.6054 -22.6445 -22.6445 -22.6165 -22.6165 -9.3555 -9.3555 -9.2698 -9.2698 -7.4460 -7.4460 -7.3241 -7.3241 -7.2997 -7.2997 -7.1653 -7.1653 -0.9208 -0.9208 -0.8382 -0.8382 3.0854 3.0854 3.6427 3.6427 4.1590 4.1590 4.6036 4.6036 4.7660 4.7660 4.9711 4.9711 6.3858 6.3858 6.5870 6.5870 7.2562 7.2562 7.5131 7.5131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3792-0.3511 ( 23828 PWs) bands (ev): -40.6290 -40.6290 -40.6290 -40.6290 -40.6061 -40.6061 -40.6061 -40.6061 -22.6305 -22.6305 -22.6305 -22.6305 -9.3183 -9.3183 -9.3105 -9.3105 -7.4383 -7.4383 -7.3184 -7.3184 -7.2968 -7.2968 -7.1875 -7.1875 -0.8346 -0.8346 -0.8192 -0.8192 3.2048 3.2048 3.2218 3.2218 4.4854 4.4854 4.4931 4.4931 4.7962 4.7962 4.8031 4.8031 6.5361 6.5361 6.5457 6.5457 7.5036 7.5036 7.5040 7.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 23789 PWs) bands (ev): -40.6252 -40.6252 -40.6231 -40.6231 -40.6119 -40.6119 -40.6100 -40.6100 -22.6385 -22.6385 -22.6157 -22.6157 -9.3608 -9.3608 -9.2892 -9.2892 -7.4351 -7.4351 -7.3585 -7.3585 -7.3030 -7.3030 -7.2193 -7.2193 -1.0261 -1.0261 -0.7082 -0.7082 3.5252 3.5252 3.7016 3.7016 4.2694 4.2694 4.4209 4.4209 4.4796 4.4796 4.5692 4.5692 5.9027 5.9027 6.2702 6.2702 6.4021 6.4021 6.4190 6.4190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1756 ( 23823 PWs) bands (ev): -40.6249 -40.6249 -40.6234 -40.6234 -40.6117 -40.6117 -40.6103 -40.6103 -22.6351 -22.6351 -22.6190 -22.6190 -9.3540 -9.3540 -9.3030 -9.3030 -7.4621 -7.4621 -7.3688 -7.3688 -7.2871 -7.2871 -7.1932 -7.1932 -0.9342 -0.9342 -0.7059 -0.7059 3.3105 3.3105 3.5010 3.5010 4.2015 4.2015 4.2430 4.2430 4.7839 4.7839 4.8226 4.8226 6.0210 6.0210 6.0567 6.0567 6.4899 6.4899 6.6899 6.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3511 ( 23834 PWs) bands (ev): -40.6242 -40.6242 -40.6242 -40.6242 -40.6110 -40.6110 -40.6110 -40.6110 -22.6271 -22.6271 -22.6270 -22.6270 -9.3356 -9.3356 -9.3282 -9.3282 -7.4736 -7.4736 -7.4021 -7.4021 -7.2461 -7.2461 -7.1846 -7.1846 -0.7770 -0.7770 -0.7647 -0.7647 3.1820 3.1820 3.1826 3.1826 4.4431 4.4431 4.4454 4.4454 4.6999 4.6999 4.7263 4.7263 5.9934 5.9934 6.0298 6.0298 6.7111 6.7111 6.7303 6.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1896-0.0000 ( 23799 PWs) bands (ev): -40.6252 -40.6252 -40.6231 -40.6231 -40.6119 -40.6119 -40.6100 -40.6100 -22.6385 -22.6385 -22.6156 -22.6156 -9.3611 -9.3611 -9.2905 -9.2905 -7.4342 -7.4342 -7.3613 -7.3613 -7.3060 -7.3060 -7.2208 -7.2208 -0.9899 -0.9899 -0.7639 -0.7639 3.5803 3.5803 3.9264 3.9264 4.1220 4.1220 4.1816 4.1816 4.7138 4.7138 4.8172 4.8172 5.9570 5.9570 6.3037 6.3037 6.5260 6.5260 6.5530 6.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1896 0.1756 ( 23815 PWs) bands (ev): -40.6249 -40.6249 -40.6234 -40.6234 -40.6116 -40.6116 -40.6103 -40.6103 -22.6351 -22.6351 -22.6190 -22.6190 -9.3543 -9.3543 -9.3041 -9.3041 -7.4627 -7.4627 -7.3691 -7.3691 -7.2906 -7.2906 -7.1956 -7.1956 -0.9107 -0.9107 -0.7465 -0.7465 3.4724 3.4724 3.5184 3.5184 4.1325 4.1325 4.4685 4.4685 4.6368 4.6368 4.8729 4.8729 6.1798 6.1798 6.2190 6.2190 6.5318 6.5318 6.7049 6.7049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1896-0.3511 ( 23808 PWs) bands (ev): -40.6242 -40.6242 -40.6242 -40.6242 -40.6110 -40.6110 -40.6110 -40.6110 -22.6270 -22.6270 -22.6270 -22.6270 -9.3364 -9.3364 -9.3288 -9.3288 -7.4753 -7.4753 -7.4009 -7.4009 -7.2508 -7.2508 -7.1866 -7.1866 -0.7853 -0.7853 -0.7716 -0.7716 3.3143 3.3143 3.3236 3.3236 4.3520 4.3520 4.3647 4.3647 4.6998 4.6998 4.7046 4.7046 6.3470 6.3470 6.3596 6.3596 6.7892 6.7892 6.7909 6.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3792 0.0000 ( 23842 PWs) bands (ev): -40.6252 -40.6252 -40.6231 -40.6231 -40.6119 -40.6119 -40.6100 -40.6100 -22.6384 -22.6384 -22.6156 -22.6156 -9.3614 -9.3614 -9.2919 -9.2919 -7.4333 -7.4333 -7.3641 -7.3641 -7.3091 -7.3091 -7.2223 -7.2223 -0.9202 -0.9202 -0.8541 -0.8541 3.7021 3.7021 4.0243 4.0243 4.0556 4.0556 4.3537 4.3537 4.7089 4.7089 4.8396 4.8396 6.1016 6.1016 6.1140 6.1140 6.5621 6.5621 6.5954 6.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3792 0.1756 ( 23834 PWs) bands (ev): -40.6249 -40.6249 -40.6234 -40.6234 -40.6116 -40.6116 -40.6103 -40.6103 -22.6351 -22.6351 -22.6189 -22.6189 -9.3547 -9.3547 -9.3052 -9.3052 -7.4633 -7.4633 -7.3693 -7.3693 -7.2942 -7.2942 -7.1980 -7.1980 -0.8674 -0.8674 -0.8084 -0.8084 3.5698 3.5698 3.8248 3.8248 4.0259 4.0259 4.3986 4.3986 4.5953 4.5953 4.8947 4.8947 6.0290 6.0290 6.3398 6.3398 6.8888 6.8888 6.9681 6.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3792-0.3511 ( 23788 PWs) bands (ev): -40.6242 -40.6242 -40.6242 -40.6242 -40.6109 -40.6109 -40.6109 -40.6109 -22.6270 -22.6270 -22.6270 -22.6270 -9.3372 -9.3372 -9.3295 -9.3295 -7.4771 -7.4771 -7.3996 -7.3996 -7.2556 -7.2556 -7.1886 -7.1886 -0.7946 -0.7946 -0.7794 -0.7794 3.6110 3.6110 3.6453 3.6453 3.9921 3.9921 3.9995 3.9995 4.7753 4.7753 4.7888 4.7888 6.6709 6.6709 6.6858 6.6858 7.2367 7.2368 7.2454 7.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 23816 PWs) bands (ev): -40.6186 -40.6186 -40.6186 -40.6186 -40.6165 -40.6165 -40.6165 -40.6165 -22.6254 -22.6254 -22.6254 -22.6254 -9.3338 -9.3338 -9.3338 -9.3338 -7.4050 -7.4050 -7.4050 -7.4050 -7.2783 -7.2783 -7.2783 -7.2783 -0.7752 -0.7752 -0.7752 -0.7752 3.3202 3.3202 3.3202 3.3202 4.3312 4.3312 4.3312 4.3312 4.4417 4.4417 4.4417 4.4417 5.9522 5.9522 5.9522 5.9522 6.7409 6.7409 6.7409 6.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1756 ( 23786 PWs) bands (ev): -40.6183 -40.6183 -40.6183 -40.6183 -40.6168 -40.6168 -40.6168 -40.6168 -22.6253 -22.6253 -22.6253 -22.6253 -9.3389 -9.3389 -9.3375 -9.3375 -7.4628 -7.4628 -7.4148 -7.4148 -7.2640 -7.2640 -7.2147 -7.2147 -0.7292 -0.7292 -0.7189 -0.7189 3.1227 3.1227 3.1277 3.1277 4.1445 4.1445 4.1502 4.1502 4.7512 4.7512 4.7814 4.7814 6.1009 6.1009 6.1090 6.1090 6.6559 6.6559 6.6681 6.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3511 ( 23828 PWs) bands (ev): -40.6176 -40.6176 -40.6176 -40.6176 -40.6175 -40.6175 -40.6175 -40.6175 -22.6253 -22.6253 -22.6253 -22.6253 -9.3425 -9.3425 -9.3425 -9.3425 -7.4668 -7.4668 -7.4668 -7.4668 -7.2063 -7.2063 -7.2063 -7.2063 -0.6696 -0.6696 -0.6696 -0.6696 2.9143 2.9143 2.9143 2.9143 4.3097 4.3097 4.3097 4.3097 4.7131 4.7131 4.7131 4.7131 6.2697 6.2697 6.2697 6.2697 6.5377 6.5377 6.5377 6.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1896 0.0000 ( 23826 PWs) bands (ev): -40.6186 -40.6186 -40.6186 -40.6186 -40.6165 -40.6165 -40.6165 -40.6165 -22.6253 -22.6253 -22.6253 -22.6253 -9.3344 -9.3344 -9.3344 -9.3344 -7.4051 -7.4051 -7.4051 -7.4051 -7.2804 -7.2804 -7.2804 -7.2804 -0.8215 -0.8215 -0.8215 -0.8215 3.5449 3.5449 3.5449 3.5449 4.4378 4.4378 4.4378 4.4378 4.5393 4.5393 4.5393 4.5393 5.9064 5.9064 5.9064 5.9064 6.6134 6.6134 6.6134 6.6134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1896 0.1756 ( 23806 PWs) bands (ev): -40.6183 -40.6183 -40.6183 -40.6183 -40.6168 -40.6168 -40.6168 -40.6168 -22.6253 -22.6253 -22.6253 -22.6253 -9.3394 -9.3394 -9.3380 -9.3380 -7.4632 -7.4632 -7.4136 -7.4136 -7.2678 -7.2678 -7.2169 -7.2169 -0.7774 -0.7774 -0.7665 -0.7665 3.3719 3.3719 3.3736 3.3736 4.2318 4.2318 4.2485 4.2485 4.7842 4.7842 4.7900 4.7900 6.0497 6.0497 6.0514 6.0514 6.6346 6.6346 6.6365 6.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1896-0.3511 ( 23780 PWs) bands (ev): -40.6176 -40.6176 -40.6176 -40.6176 -40.6175 -40.6175 -40.6175 -40.6175 -22.6252 -22.6252 -22.6252 -22.6252 -9.3429 -9.3429 -9.3429 -9.3429 -7.4664 -7.4664 -7.4664 -7.4664 -7.2095 -7.2095 -7.2095 -7.2095 -0.7196 -0.7196 -0.7196 -0.7196 3.1779 3.1779 3.1779 3.1779 4.4760 4.4760 4.4760 4.4760 4.5281 4.5281 4.5281 4.5281 6.4310 6.4310 6.4310 6.4310 6.6126 6.6126 6.6126 6.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3792 0.0000 ( 23840 PWs) bands (ev): -40.6186 -40.6186 -40.6186 -40.6186 -40.6166 -40.6166 -40.6166 -40.6166 -22.6253 -22.6253 -22.6253 -22.6253 -9.3350 -9.3350 -9.3350 -9.3350 -7.4052 -7.4052 -7.4052 -7.4052 -7.2825 -7.2825 -7.2825 -7.2825 -0.8663 -0.8663 -0.8663 -0.8663 3.8254 3.8254 3.8254 3.8254 4.4451 4.4451 4.4451 4.4451 4.7806 4.7806 4.7806 4.7806 5.8672 5.8672 5.8672 5.8672 6.2581 6.2581 6.2581 6.2581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3792 0.1756 ( 23788 PWs) bands (ev): -40.6183 -40.6183 -40.6183 -40.6183 -40.6168 -40.6168 -40.6168 -40.6168 -22.6252 -22.6252 -22.6252 -22.6252 -9.3399 -9.3399 -9.3384 -9.3384 -7.4635 -7.4635 -7.4123 -7.4123 -7.2716 -7.2716 -7.2190 -7.2190 -0.8238 -0.8238 -0.8125 -0.8125 3.7891 3.7891 3.8112 3.8112 4.1086 4.1086 4.1196 4.1196 4.8283 4.8283 4.8472 4.8472 6.0437 6.0437 6.0560 6.0560 6.6432 6.6432 6.6657 6.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3792-0.3511 ( 23760 PWs) bands (ev): -40.6176 -40.6176 -40.6176 -40.6176 -40.6175 -40.6175 -40.6175 -40.6175 -22.6252 -22.6252 -22.6252 -22.6252 -9.3434 -9.3434 -9.3434 -9.3434 -7.4660 -7.4660 -7.4660 -7.4660 -7.2127 -7.2127 -7.2127 -7.2127 -0.7676 -0.7676 -0.7676 -0.7676 3.7261 3.7261 3.7261 3.7261 3.9612 3.9612 3.9612 3.9612 4.7114 4.7114 4.7114 4.7114 6.8429 6.8429 6.8429 6.8429 7.0858 7.0858 7.0858 7.0858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4928 ev ! total energy = -207.99274588 Ry Harris-Foulkes estimate = -207.99274588 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.06152252 Ry hartree contribution = 30.44265943 Ry xc contribution = -67.30259713 Ry ewald contribution = -123.07117478 Ry smearing contrib. (-TS) = -0.00011088 Ry convergence has been achieved in 10 iterations Writing output data file BaLi2Si.save init_run : 5.94s CPU 6.14s WALL ( 1 calls) electrons : 133.57s CPU 136.15s WALL ( 1 calls) Called by init_run: wfcinit : 5.41s CPU 5.45s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 113.55s CPU 114.32s WALL ( 10 calls) sum_band : 18.27s CPU 19.06s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.62s CPU 2.72s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.08s WALL ( 756 calls) cegterg : 101.74s CPU 102.42s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.68s WALL ( 360 calls) addusdens : 1.24s CPU 1.93s WALL ( 10 calls) Called by *egterg: h_psi : 78.35s CPU 78.88s WALL ( 1720 calls) s_psi : 4.78s CPU 4.76s WALL ( 1720 calls) g_psi : 0.23s CPU 0.24s WALL ( 1324 calls) cdiaghg : 8.49s CPU 8.59s WALL ( 1684 calls) cegterg:over : 3.94s CPU 3.99s WALL ( 1324 calls) cegterg:upda : 4.68s CPU 4.72s WALL ( 1324 calls) cegterg:last : 1.36s CPU 1.35s WALL ( 360 calls) cdiaghg:chol : 0.54s CPU 0.53s WALL ( 1684 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 1684 calls) cdiaghg:para : 0.52s CPU 0.48s WALL ( 3368 calls) Called by h_psi: h_psi:vloc : 68.11s CPU 68.56s WALL ( 1720 calls) h_psi:vnl : 9.85s CPU 9.96s WALL ( 1720 calls) add_vuspsi : 5.01s CPU 5.05s WALL ( 1720 calls) General routines calbec : 6.42s CPU 6.48s WALL ( 2080 calls) fft : 0.30s CPU 0.30s WALL ( 205 calls) fftw : 75.64s CPU 76.30s WALL ( 227428 calls) Parallel routines fft_scatter : 21.52s CPU 21.82s WALL ( 227633 calls) PWSCF : 2m27.09s CPU 2m35.05s WALL This run was terminated on: 14: 6:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=