Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:12:10 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 30 8 2724 1492 218 Max 45 31 9 2735 1520 227 Sum 3231 2173 597 196685 108259 15951 bravais-lattice index = 14 lattice parameter (alat) = 9.3541 a.u. unit-cell volume = 2567.1967 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.354144 celldm(2)= 1.694949 celldm(3)= 1.850505 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 1.694949 0.000000 ) a(3) = ( 0.000000 0.000000 1.850505 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.589988 -0.000000 ) b(3) = ( 0.000000 0.000000 0.540393 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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) Ca 10.00 40.07800 Ca( 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8474747 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9252525 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8474747 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9252525 ) 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 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8474747 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9252525 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8474747 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9252525 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1801310), wk = 0.0370370 k( 3) = ( 0.0000000 0.1966627 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1966627 0.1801310), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1801310), wk = 0.0740741 k( 7) = ( 0.1666667 0.1966627 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1966627 0.1801310), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1801310), wk = 0.0740741 k( 11) = ( 0.3333333 0.1966627 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1966627 0.1801310), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1801310), wk = 0.0370370 k( 15) = ( -0.5000000 0.1966627 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1966627 0.1801310), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 196685 G-vectors FFT dimensions: ( 50, 90, 96) Smooth grid: 108259 G-vectors FFT dimensions: ( 45, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 398, 116) NL pseudopotentials 1.25 Mb ( 199, 412) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2726) G-vector shells 0.01 Mb ( 1357) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.82 Mb ( 398, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.46 Mb ( 412, 2, 116) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.91022, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 69.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 5.7 total cpu time spent up to now is 37.9 secs total energy = -597.25618329 Ry Harris-Foulkes estimate = -597.64299308 Ry estimated scf accuracy < 0.64280998 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.70E-04, avg # of iterations = 7.4 total cpu time spent up to now is 54.6 secs total energy = -597.35730843 Ry Harris-Foulkes estimate = -597.69759938 Ry estimated scf accuracy < 0.72194484 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 3.2 total cpu time spent up to now is 65.7 secs total energy = -597.50566138 Ry Harris-Foulkes estimate = -597.51626476 Ry estimated scf accuracy < 0.02547018 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 9.7 total cpu time spent up to now is 86.5 secs total energy = -597.51853675 Ry Harris-Foulkes estimate = -597.52120704 Ry estimated scf accuracy < 0.00919098 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 2.4 total cpu time spent up to now is 96.5 secs total energy = -597.51936167 Ry Harris-Foulkes estimate = -597.51965265 Ry estimated scf accuracy < 0.00067515 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 5.4 total cpu time spent up to now is 112.5 secs total energy = -597.51964331 Ry Harris-Foulkes estimate = -597.51965613 Ry estimated scf accuracy < 0.00003317 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 4.0 total cpu time spent up to now is 127.0 secs total energy = -597.51965300 Ry Harris-Foulkes estimate = -597.51965871 Ry estimated scf accuracy < 0.00002756 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.6 total cpu time spent up to now is 137.6 secs total energy = -597.51965528 Ry Harris-Foulkes estimate = -597.51965611 Ry estimated scf accuracy < 0.00000279 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-09, avg # of iterations = 3.2 total cpu time spent up to now is 149.2 secs total energy = -597.51965578 Ry Harris-Foulkes estimate = -597.51965588 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 162.3 secs total energy = -597.51965586 Ry Harris-Foulkes estimate = -597.51965588 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 3.0 total cpu time spent up to now is 173.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13567 PWs) bands (ev): -33.4552 -33.4552 -33.4551 -33.4551 -33.4444 -33.4444 -33.4444 -33.4444 -20.4185 -20.4185 -20.4016 -20.4016 -20.3786 -20.3786 -20.3607 -20.3607 -14.7622 -14.7622 -14.7602 -14.7602 -14.7260 -14.7260 -14.7242 -14.7242 -14.4013 -14.4013 -14.4010 -14.4010 -14.3694 -14.3694 -14.3678 -14.3678 -14.3625 -14.3625 -14.3600 -14.3600 -14.3334 -14.3334 -14.3326 -14.3326 -7.1682 -7.1682 -7.1245 -7.1245 -7.0716 -7.0716 -6.9933 -6.9933 -5.2760 -5.2760 -5.2686 -5.2686 -5.1869 -5.1869 -5.1203 -5.1203 -4.9943 -4.9943 -4.9608 -4.9608 -4.9582 -4.9582 -4.9117 -4.9117 0.6716 0.6716 1.3528 1.3528 1.4796 1.4796 1.5920 1.5920 5.2640 5.2640 5.3315 5.3315 6.0249 6.0249 6.1977 6.1977 6.2632 6.2632 6.6275 6.6275 6.7030 6.7030 6.9642 6.9642 7.0526 7.0526 7.1125 7.1125 7.3064 7.3064 7.5322 7.5322 7.5686 7.5686 8.1433 8.1433 8.5424 8.5424 8.5950 8.5950 8.7048 8.7048 9.1058 9.1058 9.1387 9.1387 9.3045 9.3045 9.3239 9.3239 9.4090 9.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7928 0.7928 0.2077 0.2077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1801 ( 13480 PWs) bands (ev): -33.4552 -33.4552 -33.4551 -33.4551 -33.4444 -33.4444 -33.4443 -33.4443 -20.4157 -20.4157 -20.4079 -20.4079 -20.3720 -20.3720 -20.3638 -20.3638 -14.7616 -14.7616 -14.7607 -14.7607 -14.7255 -14.7255 -14.7246 -14.7246 -14.4011 -14.4011 -14.4010 -14.4010 -14.3691 -14.3691 -14.3683 -14.3683 -14.3617 -14.3617 -14.3604 -14.3604 -14.3331 -14.3331 -14.3327 -14.3327 -7.1606 -7.1606 -7.1410 -7.1410 -7.0462 -7.0462 -7.0094 -7.0094 -5.2711 -5.2711 -5.2664 -5.2664 -5.1728 -5.1728 -5.1372 -5.1372 -4.9925 -4.9925 -4.9788 -4.9788 -4.9413 -4.9413 -4.9220 -4.9220 0.8333 0.8333 1.1717 1.1717 1.5096 1.5096 1.5646 1.5646 5.4084 5.4084 5.7188 5.7188 5.9313 5.9313 6.0238 6.0238 6.0764 6.0764 6.5319 6.5319 6.6185 6.6185 6.6620 6.6620 7.0859 7.0859 7.1550 7.1550 7.2058 7.2058 7.4348 7.4348 8.0089 8.0089 8.3168 8.3168 8.5035 8.5035 8.7074 8.7074 8.8866 8.8866 8.8991 8.8991 8.9634 8.9634 9.1244 9.1244 9.2422 9.2422 9.3744 9.3744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1967-0.0000 ( 13532 PWs) bands (ev): -33.4552 -33.4552 -33.4551 -33.4551 -33.4444 -33.4444 -33.4444 -33.4444 -20.4143 -20.4143 -20.4059 -20.4059 -20.3741 -20.3741 -20.3652 -20.3652 -14.7618 -14.7618 -14.7608 -14.7608 -14.7254 -14.7254 -14.7245 -14.7245 -14.4013 -14.4013 -14.4012 -14.4012 -14.3691 -14.3691 -14.3683 -14.3683 -14.3616 -14.3616 -14.3603 -14.3603 -14.3331 -14.3331 -14.3327 -14.3327 -7.1567 -7.1567 -7.1350 -7.1350 -7.0512 -7.0512 -7.0123 -7.0123 -5.2700 -5.2700 -5.2659 -5.2659 -5.1342 -5.1342 -5.1016 -5.1016 -5.0349 -5.0349 -5.0075 -5.0075 -4.9489 -4.9489 -4.9271 -4.9271 0.8793 0.8793 1.3068 1.3068 1.3945 1.3945 1.4823 1.4823 5.2602 5.2602 5.3545 5.3545 5.7691 5.7691 6.4441 6.4441 6.5561 6.5561 6.6456 6.6456 6.7089 6.7089 6.9156 6.9156 6.9192 6.9192 6.9911 6.9911 7.0561 7.0561 7.3434 7.3434 7.9344 7.9345 8.1641 8.1641 8.7134 8.7134 8.7252 8.7252 8.7371 8.7371 9.0630 9.0630 9.1999 9.1999 9.3718 9.3718 9.4178 9.4178 9.4788 9.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1967 0.1801 ( 13515 PWs) bands (ev): -33.4551 -33.4551 -33.4551 -33.4551 -33.4444 -33.4444 -33.4444 -33.4444 -20.4128 -20.4128 -20.4087 -20.4087 -20.3711 -20.3711 -20.3668 -20.3668 -14.7616 -14.7616 -14.7611 -14.7611 -14.7251 -14.7251 -14.7247 -14.7247 -14.4013 -14.4013 -14.4012 -14.4012 -14.3689 -14.3689 -14.3685 -14.3685 -14.3613 -14.3613 -14.3606 -14.3606 -14.3330 -14.3330 -14.3328 -14.3328 -7.1509 -7.1509 -7.1401 -7.1401 -7.0416 -7.0416 -7.0221 -7.0221 -5.2625 -5.2625 -5.2603 -5.2603 -5.1313 -5.1313 -5.1131 -5.1131 -5.0346 -5.0346 -5.0215 -5.0215 -4.9407 -4.9407 -4.9308 -4.9308 1.0043 1.0043 1.2459 1.2459 1.3792 1.3792 1.4433 1.4433 5.3819 5.3819 5.4168 5.4168 5.6362 5.6362 5.9405 5.9405 6.7053 6.7053 6.7434 6.7434 6.8405 6.8405 6.9071 6.9071 7.0224 7.0224 7.0627 7.0627 7.1534 7.1534 7.2420 7.2420 7.8922 7.8922 8.1195 8.1195 8.7340 8.7340 8.8212 8.8212 8.8415 8.8415 8.9221 8.9221 9.0259 9.0259 9.0595 9.0595 9.1972 9.1972 9.4584 9.4584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 13498 PWs) bands (ev): -33.4545 -33.4545 -33.4543 -33.4543 -33.4450 -33.4450 -33.4450 -33.4450 -20.4149 -20.4149 -20.3978 -20.3978 -20.3803 -20.3803 -20.3624 -20.3624 -14.7603 -14.7603 -14.7592 -14.7592 -14.7295 -14.7295 -14.7276 -14.7276 -14.4013 -14.4013 -14.4004 -14.4004 -14.3739 -14.3739 -14.3728 -14.3728 -14.3579 -14.3579 -14.3564 -14.3564 -14.3344 -14.3344 -14.3338 -14.3338 -7.1658 -7.1658 -7.1224 -7.1224 -7.0818 -7.0818 -7.0096 -7.0096 -5.2872 -5.2872 -5.2662 -5.2662 -5.1633 -5.1633 -5.1460 -5.1460 -5.0261 -5.0261 -4.9881 -4.9881 -4.9579 -4.9579 -4.9114 -4.9114 0.8227 0.8227 1.4152 1.4152 1.4705 1.4705 1.5491 1.5491 5.2628 5.2628 5.5027 5.5027 6.0956 6.0956 6.2686 6.2686 6.4062 6.4062 6.5453 6.5453 6.6128 6.6128 6.6655 6.6655 6.9149 6.9149 6.9351 6.9351 7.1304 7.1304 7.1509 7.1509 8.0937 8.0937 8.2036 8.2036 8.5765 8.5765 8.6209 8.6209 8.7433 8.7433 8.8494 8.8494 9.2991 9.2991 9.4435 9.4435 9.4864 9.4864 9.5739 9.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1801 ( 13510 PWs) bands (ev): -33.4544 -33.4544 -33.4543 -33.4543 -33.4450 -33.4450 -33.4450 -33.4450 -20.4121 -20.4121 -20.4045 -20.4045 -20.3735 -20.3735 -20.3654 -20.3654 -14.7602 -14.7602 -14.7594 -14.7594 -14.7290 -14.7290 -14.7280 -14.7280 -14.4016 -14.4016 -14.4002 -14.4002 -14.3742 -14.3742 -14.3726 -14.3726 -14.3576 -14.3576 -14.3567 -14.3567 -14.3343 -14.3343 -14.3339 -14.3339 -7.1587 -7.1587 -7.1398 -7.1398 -7.0574 -7.0574 -7.0240 -7.0240 -5.2790 -5.2790 -5.2653 -5.2653 -5.1647 -5.1647 -5.1540 -5.1540 -5.0309 -5.0309 -4.9829 -4.9829 -4.9557 -4.9557 -4.9164 -4.9164 0.9600 0.9600 1.2487 1.2487 1.5017 1.5017 1.5351 1.5351 5.4974 5.4974 5.6914 5.6914 6.0392 6.0392 6.1024 6.1024 6.1912 6.1912 6.4257 6.4257 6.5706 6.5706 6.6053 6.6053 6.8206 6.8206 6.9417 6.9417 7.1382 7.1382 7.2955 7.2955 8.2132 8.2132 8.2321 8.2321 8.4036 8.4036 8.5855 8.5855 8.8448 8.8448 8.9246 8.9246 9.0973 9.0973 9.1147 9.1147 9.6703 9.6703 9.7023 9.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1967-0.0000 ( 13522 PWs) bands (ev): -33.4544 -33.4544 -33.4543 -33.4543 -33.4450 -33.4450 -33.4450 -33.4450 -20.4107 -20.4107 -20.4021 -20.4021 -20.3758 -20.3758 -20.3669 -20.3669 -14.7602 -14.7602 -14.7596 -14.7596 -14.7290 -14.7290 -14.7278 -14.7278 -14.4020 -14.4020 -14.4001 -14.4001 -14.3738 -14.3738 -14.3729 -14.3729 -14.3575 -14.3575 -14.3567 -14.3567 -14.3343 -14.3343 -14.3339 -14.3339 -7.1543 -7.1543 -7.1328 -7.1328 -7.0629 -7.0629 -7.0269 -7.0269 -5.2759 -5.2759 -5.2610 -5.2610 -5.1354 -5.1354 -5.1210 -5.1210 -5.0539 -5.0539 -5.0054 -5.0054 -4.9704 -4.9704 -4.9353 -4.9353 0.9938 0.9938 1.3329 1.3329 1.4355 1.4355 1.4822 1.4822 5.4126 5.4126 5.4361 5.4361 5.7518 5.7518 6.1375 6.1375 6.5983 6.5983 6.6123 6.6123 6.7473 6.7473 6.7641 6.7641 6.9448 6.9448 6.9756 6.9756 7.0064 7.0064 7.0640 7.0640 8.2656 8.2656 8.3388 8.3388 8.5131 8.5131 8.6164 8.6164 8.8541 8.8541 8.9006 8.9006 9.1634 9.1634 9.2626 9.2626 9.4636 9.4637 9.5737 9.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1967 0.1801 ( 13524 PWs) bands (ev): -33.4544 -33.4544 -33.4544 -33.4544 -33.4450 -33.4450 -33.4450 -33.4450 -20.4091 -20.4091 -20.4050 -20.4050 -20.3728 -20.3728 -20.3685 -20.3685 -14.7601 -14.7601 -14.7597 -14.7597 -14.7287 -14.7287 -14.7281 -14.7281 -14.4016 -14.4016 -14.4004 -14.4004 -14.3738 -14.3738 -14.3729 -14.3729 -14.3573 -14.3573 -14.3568 -14.3568 -14.3342 -14.3342 -14.3340 -14.3340 -7.1491 -7.1491 -7.1384 -7.1384 -7.0537 -7.0537 -7.0358 -7.0358 -5.2690 -5.2690 -5.2602 -5.2602 -5.1361 -5.1361 -5.1262 -5.1262 -5.0537 -5.0537 -5.0205 -5.0205 -4.9578 -4.9578 -4.9372 -4.9372 1.0976 1.0976 1.2941 1.2941 1.4062 1.4062 1.4529 1.4529 5.4694 5.4694 5.5826 5.5826 5.6971 5.6971 5.8880 5.8880 6.5148 6.5148 6.5792 6.5792 6.7537 6.7537 6.7793 6.7793 6.9602 6.9602 7.0252 7.0252 7.0956 7.0956 7.1605 7.1605 8.1501 8.1501 8.2325 8.2325 8.5514 8.5514 8.6155 8.6155 8.7557 8.7557 8.8586 8.8586 9.0907 9.0907 9.2080 9.2080 9.4107 9.4107 9.5388 9.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13528 PWs) bands (ev): -33.4524 -33.4524 -33.4523 -33.4523 -33.4469 -33.4469 -33.4469 -33.4469 -20.4058 -20.4058 -20.3882 -20.3882 -20.3857 -20.3857 -20.3677 -20.3677 -14.7557 -14.7557 -14.7550 -14.7550 -14.7384 -14.7384 -14.7362 -14.7362 -14.3995 -14.3995 -14.3976 -14.3976 -14.3832 -14.3832 -14.3819 -14.3819 -14.3511 -14.3511 -14.3496 -14.3496 -14.3380 -14.3380 -14.3371 -14.3371 -7.1565 -7.1565 -7.1132 -7.1132 -7.1074 -7.1074 -7.0486 -7.0486 -5.2989 -5.2989 -5.2539 -5.2539 -5.1899 -5.1899 -5.1284 -5.1284 -5.0969 -5.0969 -5.0387 -5.0387 -4.9490 -4.9490 -4.9209 -4.9209 1.1753 1.1753 1.4316 1.4316 1.4624 1.4624 1.5339 1.5339 5.3070 5.3070 5.8423 5.8423 5.8614 5.8614 5.9776 5.9776 6.0338 6.0338 6.5419 6.5419 6.7225 6.7225 6.7391 6.7391 6.9361 6.9361 6.9424 6.9424 6.9639 6.9639 7.1355 7.1355 8.0893 8.0893 8.3809 8.3809 8.6578 8.6578 8.6878 8.6878 8.7581 8.7581 8.9044 8.9044 9.2210 9.2210 9.3569 9.3569 9.4091 9.4091 9.4861 9.4862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1801 ( 13523 PWs) bands (ev): -33.4523 -33.4523 -33.4523 -33.4523 -33.4469 -33.4469 -33.4469 -33.4469 -20.4034 -20.4034 -20.3967 -20.3967 -20.3772 -20.3772 -20.3702 -20.3702 -14.7557 -14.7557 -14.7550 -14.7550 -14.7378 -14.7378 -14.7367 -14.7367 -14.3992 -14.3992 -14.3979 -14.3979 -14.3831 -14.3831 -14.3820 -14.3820 -14.3510 -14.3510 -14.3495 -14.3495 -14.3381 -14.3381 -14.3371 -14.3371 -7.1510 -7.1510 -7.1348 -7.1348 -7.0827 -7.0827 -7.0587 -7.0587 -5.2848 -5.2848 -5.2587 -5.2587 -5.1958 -5.1958 -5.1661 -5.1661 -5.0729 -5.0729 -5.0264 -5.0264 -4.9478 -4.9478 -4.9223 -4.9223 1.2396 1.2396 1.3684 1.3684 1.4803 1.4803 1.5195 1.5195 5.3185 5.3185 5.5280 5.5280 5.9662 5.9662 6.1697 6.1697 6.2790 6.2790 6.4168 6.4168 6.6871 6.6871 6.7201 6.7201 6.8963 6.8963 6.9405 6.9405 6.9934 6.9934 7.0533 7.0533 8.1788 8.1788 8.1964 8.1964 8.3185 8.3185 8.5671 8.5671 8.9482 8.9482 8.9847 8.9847 9.1463 9.1463 9.2663 9.2663 9.7126 9.7126 9.7474 9.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1967-0.0000 ( 13542 PWs) bands (ev): -33.4523 -33.4523 -33.4523 -33.4523 -33.4469 -33.4469 -33.4469 -33.4469 -20.4014 -20.4014 -20.3926 -20.3926 -20.3813 -20.3813 -20.3722 -20.3722 -14.7558 -14.7558 -14.7550 -14.7550 -14.7380 -14.7380 -14.7364 -14.7364 -14.4001 -14.4001 -14.3972 -14.3972 -14.3829 -14.3829 -14.3821 -14.3821 -14.3508 -14.3508 -14.3498 -14.3498 -14.3379 -14.3379 -14.3373 -14.3373 -7.1449 -7.1449 -7.1232 -7.1232 -7.0919 -7.0919 -7.0626 -7.0626 -5.2778 -5.2778 -5.2454 -5.2454 -5.1893 -5.1893 -5.1420 -5.1420 -5.0734 -5.0734 -5.0186 -5.0186 -4.9865 -4.9865 -4.9541 -4.9541 1.2509 1.2509 1.3843 1.3843 1.4608 1.4608 1.5084 1.5084 5.5308 5.5308 5.5948 5.5948 5.7448 5.7448 5.9807 5.9807 6.1342 6.1342 6.6871 6.6871 6.7193 6.7193 6.7761 6.7761 6.8160 6.8160 6.9022 6.9022 6.9799 6.9799 7.0713 7.0713 8.1932 8.1932 8.4573 8.4573 8.5406 8.5406 8.7257 8.7257 8.8470 8.8470 8.8991 8.8991 9.0207 9.0207 9.1624 9.1624 9.4328 9.4328 9.5352 9.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1967 0.1801 ( 13522 PWs) bands (ev): -33.4523 -33.4523 -33.4523 -33.4523 -33.4469 -33.4469 -33.4469 -33.4469 -20.3999 -20.3999 -20.3959 -20.3959 -20.3779 -20.3779 -20.3738 -20.3738 -14.7556 -14.7556 -14.7551 -14.7551 -14.7376 -14.7376 -14.7368 -14.7368 -14.3993 -14.3993 -14.3978 -14.3978 -14.3828 -14.3828 -14.3822 -14.3822 -14.3507 -14.3507 -14.3499 -14.3499 -14.3379 -14.3379 -14.3373 -14.3373 -7.1410 -7.1410 -7.1308 -7.1308 -7.0831 -7.0831 -7.0691 -7.0691 -5.2724 -5.2724 -5.2571 -5.2571 -5.1781 -5.1781 -5.1550 -5.1550 -5.0666 -5.0666 -5.0285 -5.0285 -4.9749 -4.9749 -4.9529 -4.9529 1.2986 1.2986 1.3794 1.3794 1.4476 1.4476 1.4858 1.4858 5.4696 5.4696 5.5670 5.5670 5.7285 5.7285 5.9248 5.9248 6.3420 6.3420 6.5433 6.5433 6.7532 6.7532 6.7907 6.7907 6.8457 6.8457 6.9347 6.9347 7.0330 7.0330 7.0679 7.0679 8.1870 8.1870 8.4107 8.4107 8.5076 8.5076 8.5398 8.5398 8.7362 8.7362 8.9214 8.9214 9.0829 9.0829 9.1682 9.1682 9.4320 9.4320 9.6467 9.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13564 PWs) bands (ev): -33.4496 -33.4496 -33.4496 -33.4496 -33.4495 -33.4495 -33.4495 -33.4495 -20.3948 -20.3948 -20.3948 -20.3948 -20.3769 -20.3769 -20.3769 -20.3769 -14.7486 -14.7486 -14.7486 -14.7486 -14.7463 -14.7463 -14.7463 -14.7463 -14.3934 -14.3934 -14.3934 -14.3934 -14.3909 -14.3909 -14.3909 -14.3909 -14.3443 -14.3443 -14.3443 -14.3443 -14.3424 -14.3424 -14.3424 -14.3424 -7.1366 -7.1366 -7.1366 -7.1366 -7.0884 -7.0884 -7.0884 -7.0884 -5.2789 -5.2789 -5.2789 -5.2789 -5.1743 -5.1743 -5.1743 -5.1743 -5.0790 -5.0790 -5.0790 -5.0790 -4.9366 -4.9366 -4.9366 -4.9366 1.4149 1.4149 1.4149 1.4149 1.4814 1.4814 1.4814 1.4814 5.5747 5.5747 5.5747 5.5747 5.5948 5.5948 5.5948 5.5948 6.3465 6.3465 6.3465 6.3465 6.9337 6.9337 6.9337 6.9337 6.9915 6.9915 6.9915 6.9915 7.1165 7.1165 7.1165 7.1165 8.0298 8.0298 8.0298 8.0298 8.6034 8.6034 8.6034 8.6034 9.0452 9.0452 9.0452 9.0453 9.1175 9.1175 9.1175 9.1175 9.4886 9.4886 9.4886 9.4886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1801 ( 13536 PWs) bands (ev): -33.4496 -33.4496 -33.4496 -33.4496 -33.4495 -33.4495 -33.4495 -33.4495 -20.3948 -20.3948 -20.3948 -20.3948 -20.3769 -20.3769 -20.3769 -20.3769 -14.7487 -14.7487 -14.7486 -14.7486 -14.7462 -14.7462 -14.7461 -14.7461 -14.3929 -14.3929 -14.3928 -14.3928 -14.3913 -14.3913 -14.3913 -14.3913 -14.3447 -14.3447 -14.3439 -14.3439 -14.3426 -14.3426 -14.3419 -14.3419 -7.1366 -7.1366 -7.1363 -7.1363 -7.0894 -7.0894 -7.0894 -7.0894 -5.2690 -5.2690 -5.2638 -5.2638 -5.2086 -5.2086 -5.2018 -5.2018 -5.0621 -5.0621 -5.0571 -5.0571 -4.9375 -4.9375 -4.9344 -4.9344 1.3748 1.3748 1.3771 1.3771 1.5275 1.5275 1.5314 1.5314 5.1875 5.1875 5.1943 5.1943 6.0168 6.0168 6.0419 6.0419 6.5237 6.5237 6.5352 6.5352 6.7796 6.7796 6.7811 6.7811 6.9353 6.9353 6.9381 6.9381 7.0593 7.0593 7.0602 7.0602 8.1083 8.1083 8.1205 8.1205 8.3893 8.3893 8.3992 8.3992 8.9868 8.9868 9.0175 9.0175 9.1007 9.1007 9.1523 9.1523 9.9126 9.9127 9.9264 9.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1967 0.0000 ( 13542 PWs) bands (ev): -33.4496 -33.4496 -33.4496 -33.4496 -33.4495 -33.4495 -33.4495 -33.4495 -20.3904 -20.3904 -20.3904 -20.3904 -20.3814 -20.3814 -20.3814 -20.3814 -14.7482 -14.7482 -14.7482 -14.7482 -14.7466 -14.7466 -14.7466 -14.7466 -14.3933 -14.3933 -14.3933 -14.3933 -14.3909 -14.3909 -14.3909 -14.3909 -14.3440 -14.3440 -14.3440 -14.3440 -14.3427 -14.3427 -14.3427 -14.3427 -7.1237 -7.1237 -7.1237 -7.1237 -7.0996 -7.0996 -7.0996 -7.0996 -5.2524 -5.2524 -5.2524 -5.2524 -5.1999 -5.1999 -5.1999 -5.1999 -5.0463 -5.0463 -5.0463 -5.0463 -4.9752 -4.9752 -4.9752 -4.9752 1.4264 1.4264 1.4264 1.4264 1.4656 1.4656 1.4656 1.4656 5.6208 5.6208 5.6208 5.6208 5.6852 5.6852 5.6852 5.6852 6.5465 6.5465 6.5465 6.5465 6.6203 6.6203 6.6203 6.6203 6.8139 6.8139 6.8139 6.8139 7.0781 7.0781 7.0781 7.0781 8.2821 8.2821 8.2821 8.2821 8.6283 8.6283 8.6283 8.6283 8.9850 8.9850 8.9850 8.9850 9.0409 9.0409 9.0409 9.0409 9.4641 9.4641 9.4641 9.4642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1967 0.1801 ( 13528 PWs) bands (ev): -33.4496 -33.4496 -33.4496 -33.4496 -33.4495 -33.4495 -33.4495 -33.4495 -20.3904 -20.3904 -20.3904 -20.3904 -20.3814 -20.3814 -20.3814 -20.3814 -14.7481 -14.7481 -14.7480 -14.7480 -14.7467 -14.7467 -14.7466 -14.7466 -14.3928 -14.3928 -14.3926 -14.3926 -14.3915 -14.3915 -14.3913 -14.3913 -14.3442 -14.3442 -14.3436 -14.3436 -14.3429 -14.3429 -14.3425 -14.3425 -7.1244 -7.1244 -7.1240 -7.1240 -7.1000 -7.1000 -7.0999 -7.0999 -5.2580 -5.2580 -5.2560 -5.2560 -5.1994 -5.1994 -5.1989 -5.1989 -5.0461 -5.0461 -5.0455 -5.0455 -4.9710 -4.9710 -4.9694 -4.9694 1.4089 1.4089 1.4111 1.4111 1.4859 1.4859 1.4898 1.4898 5.3801 5.3801 5.3822 5.3822 5.8150 5.8150 5.8228 5.8228 6.6121 6.6121 6.6156 6.6156 6.7791 6.7791 6.7923 6.7923 6.8263 6.8263 6.8419 6.8419 7.0197 7.0197 7.0203 7.0203 8.2850 8.2850 8.3107 8.3107 8.5852 8.5852 8.5965 8.5965 8.8016 8.8016 8.8089 8.8089 9.0087 9.0087 9.0318 9.0318 9.5958 9.5958 9.5985 9.5985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5504 ev ! total energy = -597.51965587 Ry Harris-Foulkes estimate = -597.51965587 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.82850258 Ry hartree contribution = 104.66741787 Ry xc contribution = -154.33043393 Ry ewald contribution = -395.02809926 Ry smearing contrib. (-TS) = -0.00003796 Ry convergence has been achieved in 11 iterations Writing output data file BaCaSi.save init_run : 4.19s CPU 4.32s WALL ( 1 calls) electrons : 164.24s CPU 165.65s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.68s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 142.73s CPU 143.88s WALL ( 12 calls) sum_band : 18.92s CPU 19.12s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 2.53s CPU 2.55s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.26s WALL ( 400 calls) cegterg : 138.07s CPU 139.11s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.80s WALL ( 192 calls) addusdens : 1.40s CPU 1.41s WALL ( 12 calls) Called by *egterg: h_psi : 82.97s CPU 83.89s WALL ( 1161 calls) s_psi : 6.84s CPU 6.87s WALL ( 1161 calls) g_psi : 0.10s CPU 0.10s WALL ( 953 calls) cdiaghg : 38.45s CPU 38.51s WALL ( 1129 calls) cegterg:over : 5.34s CPU 5.32s WALL ( 953 calls) cegterg:upda : 3.90s CPU 3.88s WALL ( 953 calls) cegterg:last : 1.15s CPU 1.16s WALL ( 192 calls) cdiaghg:chol : 1.56s CPU 1.60s WALL ( 1129 calls) cdiaghg:inve : 1.18s CPU 1.26s WALL ( 1129 calls) cdiaghg:para : 2.88s CPU 2.76s WALL ( 2258 calls) Called by h_psi: h_psi:vloc : 68.75s CPU 69.70s WALL ( 1161 calls) h_psi:vnl : 14.12s CPU 14.05s WALL ( 1161 calls) add_vuspsi : 7.46s CPU 7.50s WALL ( 1161 calls) General routines calbec : 8.90s CPU 8.77s WALL ( 1353 calls) fft : 0.33s CPU 0.29s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 77.58s CPU 78.64s WALL ( 304476 calls) interpolate : 0.13s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 46.94s CPU 47.68s WALL ( 304938 calls) PWSCF : 2m56.65s CPU 3m 1.14s WALL This run was terminated on: 23:15:12 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=