Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:23 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 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 49 49 13 4287 4287 611 Max 50 50 14 4296 4296 618 Sum 3547 3547 979 308881 308881 44235 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 2187.5637 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 7.180959 celldm(2)= 2.100000 celldm(3)= 2.813158 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 2.100000 0.000000 ) a(3) = ( 0.000000 0.000000 2.813158 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.476190 -0.000000 ) b(3) = ( 0.000000 0.000000 0.355472 ) PseudoPot. # 1 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. # 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 Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 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 0.1184908), wk = 0.0370370 k( 3) = ( 0.0000000 0.1587302 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1587302 0.1184908), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1184908), wk = 0.0740741 k( 7) = ( 0.1666667 0.1587302 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1587302 0.1184908), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1184908), wk = 0.0740741 k( 11) = ( 0.3333333 0.1587302 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1587302 0.1184908), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1184908), wk = 0.0370370 k( 15) = ( -0.5000000 0.1587302 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1587302 0.1184908), wk = 0.0370370 k( 17) = ( 0.0000000 0.1587302 -0.1184908), wk = 0.0370370 k( 18) = ( -0.1666667 0.1587302 -0.1184908), wk = 0.0740741 k( 19) = ( -0.3333333 0.1587302 -0.1184908), wk = 0.0740741 k( 20) = ( 0.5000000 0.1587302 -0.1184908), wk = 0.0370370 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 = 0.0370370 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 = 0.0740741 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 = 0.0740741 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 = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 308881 G-vectors FFT dimensions: ( 48, 100, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 1120, 100) NL pseudopotentials 3.96 Mb ( 560, 464) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 4289) G-vector shells 0.02 Mb ( 2169) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.84 Mb ( 1120, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.42 Mb ( 464, 2, 100) Arrays for rho mixing 1.17 Mb ( 9600, 8) Initial potential from superposition of free atoms starting charge 83.95774, renormalised to 84.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 14.0 secs per-process dynamical memory: 87.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 7.0 total cpu time spent up to now is 67.7 secs total energy = -451.52421560 Ry Harris-Foulkes estimate = -451.61789871 Ry estimated scf accuracy < 0.22150046 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 5.0 total cpu time spent up to now is 92.5 secs total energy = -451.54492064 Ry Harris-Foulkes estimate = -451.60378622 Ry estimated scf accuracy < 0.10339009 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 4.3 total cpu time spent up to now is 116.1 secs total energy = -451.57175820 Ry Harris-Foulkes estimate = -451.58301372 Ry estimated scf accuracy < 0.02516668 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 5.0 total cpu time spent up to now is 137.9 secs total energy = -451.57759578 Ry Harris-Foulkes estimate = -451.57910384 Ry estimated scf accuracy < 0.00365205 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.35E-06, avg # of iterations = 10.2 total cpu time spent up to now is 167.8 secs total energy = -451.57819886 Ry Harris-Foulkes estimate = -451.57840835 Ry estimated scf accuracy < 0.00051301 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 6.1 total cpu time spent up to now is 191.2 secs total energy = -451.57827291 Ry Harris-Foulkes estimate = -451.57851584 Ry estimated scf accuracy < 0.00130775 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 2.8 total cpu time spent up to now is 209.1 secs total energy = -451.57839344 Ry Harris-Foulkes estimate = -451.57839677 Ry estimated scf accuracy < 0.00000754 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 5.0 total cpu time spent up to now is 239.5 secs total energy = -451.57840380 Ry Harris-Foulkes estimate = -451.57840651 Ry estimated scf accuracy < 0.00000964 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-09, avg # of iterations = 2.8 total cpu time spent up to now is 257.5 secs total energy = -451.57840418 Ry Harris-Foulkes estimate = -451.57840492 Ry estimated scf accuracy < 0.00000247 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 3.8 total cpu time spent up to now is 277.4 secs total energy = -451.57840445 Ry Harris-Foulkes estimate = -451.57840463 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 4.2 total cpu time spent up to now is 303.5 secs total energy = -451.57840463 Ry Harris-Foulkes estimate = -451.57840471 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.7 total cpu time spent up to now is 321.5 secs total energy = -451.57840464 Ry Harris-Foulkes estimate = -451.57840467 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 340.0 secs total energy = -451.57840465 Ry Harris-Foulkes estimate = -451.57840465 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 4.8 total cpu time spent up to now is 365.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38643 PWs) bands (ev): -39.5513 -39.5513 -39.5512 -39.5512 -39.5451 -39.5451 -39.5451 -39.5451 -34.5945 -34.5945 -34.5940 -34.5940 -34.5917 -34.5917 -34.5912 -34.5912 -15.8853 -15.8853 -15.8800 -15.8800 -15.8754 -15.8754 -15.8674 -15.8674 -15.5433 -15.5433 -15.5363 -15.5363 -15.5286 -15.5286 -15.5179 -15.5179 -15.4476 -15.4476 -15.4466 -15.4466 -15.4338 -15.4338 -15.4326 -15.4326 -4.0066 -4.0066 -3.6114 -3.6114 -3.5985 -3.5985 -3.5476 -3.5476 0.7919 0.7919 0.8297 0.8297 1.4520 1.4520 1.4942 1.4942 2.0478 2.0478 3.1466 3.1466 3.7817 3.7817 3.8753 3.8753 4.1594 4.1594 4.4453 4.4453 4.5946 4.5946 4.5989 4.5989 4.6209 4.6209 4.7406 4.7406 5.1746 5.1746 6.4754 6.4754 6.5723 6.5723 6.6624 6.6624 7.2339 7.2339 7.4154 7.4154 7.6610 7.6610 7.7474 7.7474 7.7655 7.7655 7.8950 7.8950 8.3038 8.3038 8.3115 8.3115 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1185 ( 38621 PWs) bands (ev): -39.5513 -39.5513 -39.5512 -39.5512 -39.5451 -39.5451 -39.5451 -39.5451 -34.5944 -34.5944 -34.5941 -34.5941 -34.5915 -34.5915 -34.5913 -34.5913 -15.8845 -15.8845 -15.8823 -15.8823 -15.8725 -15.8725 -15.8689 -15.8689 -15.5422 -15.5422 -15.5392 -15.5392 -15.5248 -15.5248 -15.5199 -15.5199 -15.4473 -15.4473 -15.4469 -15.4469 -15.4335 -15.4335 -15.4329 -15.4329 -3.9398 -3.9398 -3.7744 -3.7744 -3.5321 -3.5321 -3.5253 -3.5253 0.9224 0.9224 0.9890 0.9890 1.2408 1.2408 1.3226 1.3226 2.2700 2.2700 2.8564 2.8564 3.4821 3.4821 3.7368 3.7368 4.5869 4.5869 4.5897 4.5897 4.6599 4.6599 4.7153 4.7153 4.8052 4.8052 4.9931 4.9931 5.1170 5.1170 6.0793 6.0793 6.4334 6.4334 6.5963 6.5963 7.0655 7.0655 7.2265 7.2265 7.6553 7.6553 7.7948 7.7948 7.8336 7.8336 8.0519 8.0520 8.4062 8.4062 8.4493 8.4494 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 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 0.1587-0.0000 ( 38651 PWs) bands (ev): -39.5513 -39.5513 -39.5512 -39.5512 -39.5451 -39.5451 -39.5451 -39.5451 -34.5944 -34.5944 -34.5941 -34.5941 -34.5916 -34.5916 -34.5913 -34.5913 -15.8840 -15.8840 -15.8814 -15.8814 -15.8734 -15.8734 -15.8694 -15.8694 -15.5416 -15.5416 -15.5381 -15.5381 -15.5259 -15.5259 -15.5206 -15.5206 -15.4473 -15.4473 -15.4468 -15.4468 -15.4335 -15.4335 -15.4329 -15.4329 -3.9094 -3.9094 -3.7030 -3.7030 -3.5860 -3.5860 -3.5703 -3.5703 0.6007 0.6007 0.6292 0.6292 1.6449 1.6449 1.6908 1.6908 2.4244 2.4244 3.0071 3.0071 3.5069 3.5069 3.7831 3.7831 4.5741 4.5741 4.5843 4.5843 4.5910 4.5910 4.6542 4.6542 4.7091 4.7091 4.7626 4.7626 5.2559 5.2559 5.5966 5.5966 6.0740 6.0740 6.3669 6.3669 7.2850 7.2850 7.3042 7.3042 7.7601 7.7601 7.7856 7.7856 8.1974 8.1974 8.2789 8.2789 8.5093 8.5093 8.5721 8.5721 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 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 0.1587 0.1185 ( 38639 PWs) bands (ev): -39.5513 -39.5513 -39.5512 -39.5512 -39.5451 -39.5451 -39.5451 -39.5451 -34.5943 -34.5943 -34.5942 -34.5942 -34.5915 -34.5915 -34.5914 -34.5914 -15.8835 -15.8835 -15.8822 -15.8822 -15.8723 -15.8723 -15.8703 -15.8703 -15.5409 -15.5409 -15.5392 -15.5392 -15.5244 -15.5244 -15.5218 -15.5218 -15.4472 -15.4472 -15.4469 -15.4469 -15.4333 -15.4333 -15.4330 -15.4330 -3.8551 -3.8551 -3.7395 -3.7395 -3.6132 -3.6132 -3.5716 -3.5716 0.6997 0.6997 0.7395 0.7395 1.4796 1.4796 1.5419 1.5419 2.5089 2.5089 2.8225 2.8225 3.6152 3.6152 3.7962 3.7962 4.5818 4.5818 4.5889 4.5889 4.6626 4.6626 4.6920 4.6920 4.7661 4.7661 4.9146 4.9146 5.2456 5.2456 5.7950 5.7950 6.0917 6.0917 6.1895 6.1895 6.9629 6.9629 7.2195 7.2195 7.5285 7.5285 7.8227 7.8227 7.8783 7.8783 7.9457 7.9457 8.5568 8.5568 8.6972 8.6973 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 0.9999 0.9999 0.9157 0.9157 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 ( 38605 PWs) bands (ev): -39.5507 -39.5507 -39.5507 -39.5507 -39.5454 -39.5454 -39.5453 -39.5453 -34.5925 -34.5925 -34.5920 -34.5920 -34.5901 -34.5901 -34.5896 -34.5896 -15.8875 -15.8875 -15.8827 -15.8827 -15.8790 -15.8790 -15.8719 -15.8719 -15.5392 -15.5392 -15.5323 -15.5323 -15.5281 -15.5281 -15.5184 -15.5184 -15.4674 -15.4674 -15.4662 -15.4662 -15.4532 -15.4532 -15.4527 -15.4527 -3.7321 -3.7321 -3.3551 -3.3551 -3.3439 -3.3439 -3.2917 -3.2917 0.8517 0.8517 0.8784 0.8784 1.3652 1.3652 1.4505 1.4505 2.3384 2.3384 2.9628 2.9628 3.2110 3.2110 3.2229 3.2229 3.3466 3.3466 3.4999 3.4999 4.0750 4.0750 4.1912 4.1912 4.3386 4.3386 4.5558 4.5558 5.2588 5.2588 6.1675 6.1675 6.2167 6.2167 7.0502 7.0502 7.0533 7.0533 7.3076 7.3076 7.5738 7.5738 7.9494 7.9494 8.0954 8.0954 8.1387 8.1387 8.8214 8.8214 8.9058 8.9058 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 0.9819 0.9819 0.5938 0.5938 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 0.1185 ( 38625 PWs) bands (ev): -39.5507 -39.5507 -39.5507 -39.5507 -39.5454 -39.5454 -39.5453 -39.5453 -34.5924 -34.5924 -34.5921 -34.5921 -34.5899 -34.5899 -34.5897 -34.5897 -15.8868 -15.8868 -15.8848 -15.8848 -15.8764 -15.8764 -15.8732 -15.8732 -15.5382 -15.5382 -15.5353 -15.5353 -15.5244 -15.5244 -15.5200 -15.5200 -15.4671 -15.4671 -15.4665 -15.4665 -15.4532 -15.4532 -15.4527 -15.4527 -3.6684 -3.6684 -3.5109 -3.5109 -3.2775 -3.2775 -3.2726 -3.2726 0.9452 0.9452 1.0302 1.0302 1.2017 1.2017 1.3111 1.3111 2.5312 2.5312 2.9517 2.9517 3.0513 3.0513 3.2902 3.2902 3.3567 3.3567 3.4551 3.4551 3.6526 3.6526 3.9991 3.9991 4.9699 4.9699 5.0264 5.0264 5.2455 5.2455 5.8726 5.8726 6.1971 6.1971 6.5531 6.5531 7.1091 7.1091 7.2915 7.2915 7.5537 7.5537 7.6528 7.6528 8.3096 8.3096 8.4403 8.4403 8.7028 8.7028 8.9376 8.9376 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 0.8609 0.8609 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 0.1587-0.0000 ( 38629 PWs) bands (ev): -39.5507 -39.5507 -39.5507 -39.5507 -39.5454 -39.5454 -39.5453 -39.5453 -34.5924 -34.5924 -34.5921 -34.5921 -34.5899 -34.5899 -34.5897 -34.5897 -15.8864 -15.8864 -15.8840 -15.8840 -15.8772 -15.8772 -15.8737 -15.8737 -15.5375 -15.5375 -15.5341 -15.5341 -15.5257 -15.5257 -15.5208 -15.5208 -15.4671 -15.4671 -15.4663 -15.4663 -15.4532 -15.4532 -15.4527 -15.4527 -3.6379 -3.6379 -3.4390 -3.4390 -3.3323 -3.3323 -3.3175 -3.3175 0.7166 0.7166 0.7204 0.7204 1.5291 1.5291 1.5394 1.5394 2.5883 2.5883 2.8855 2.8855 3.1920 3.1920 3.3700 3.3700 3.4524 3.4524 3.4628 3.4628 3.7409 3.7409 4.0144 4.0144 4.6360 4.6360 4.8234 4.8234 5.3516 5.3516 5.5767 5.5767 6.1637 6.1637 6.5964 6.5964 7.1127 7.1127 7.3213 7.3213 7.6856 7.6856 7.9743 7.9743 8.2808 8.2808 8.5279 8.5279 8.5797 8.5797 8.8629 8.8629 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 0.9863 0.9863 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 0.1587 0.1185 ( 38630 PWs) bands (ev): -39.5507 -39.5507 -39.5507 -39.5507 -39.5454 -39.5454 -39.5453 -39.5453 -34.5923 -34.5923 -34.5922 -34.5922 -34.5899 -34.5899 -34.5898 -34.5898 -15.8859 -15.8859 -15.8847 -15.8847 -15.8762 -15.8762 -15.8745 -15.8745 -15.5369 -15.5369 -15.5352 -15.5352 -15.5242 -15.5242 -15.5218 -15.5218 -15.4670 -15.4670 -15.4665 -15.4665 -15.4531 -15.4531 -15.4528 -15.4528 -3.5861 -3.5861 -3.4750 -3.4750 -3.3574 -3.3574 -3.3178 -3.3178 0.7915 0.7915 0.8224 0.8224 1.4004 1.4004 1.4423 1.4423 2.6906 2.6906 2.8759 2.8759 3.1476 3.1476 3.2018 3.2018 3.4126 3.4126 3.4237 3.4237 3.8950 3.8950 4.0430 4.0430 4.8391 4.8391 4.9439 4.9439 5.3230 5.3230 5.6940 5.6940 6.1390 6.1390 6.2605 6.2605 6.9058 6.9058 7.0261 7.0261 7.7908 7.7908 7.9413 7.9413 8.3616 8.3616 8.5071 8.5071 8.8255 8.8255 9.0774 9.0775 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 0.9978 0.9978 0.0553 0.0553 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 ( 38617 PWs) bands (ev): -39.5494 -39.5494 -39.5493 -39.5493 -39.5463 -39.5463 -39.5462 -39.5462 -34.5884 -34.5884 -34.5879 -34.5879 -34.5870 -34.5870 -34.5865 -34.5865 -15.8941 -15.8941 -15.8903 -15.8903 -15.8892 -15.8892 -15.8842 -15.8842 -15.5350 -15.5350 -15.5325 -15.5325 -15.5291 -15.5291 -15.5258 -15.5258 -15.4980 -15.4980 -15.4961 -15.4961 -15.4857 -15.4857 -15.4836 -15.4836 -2.9229 -2.9229 -2.5925 -2.5925 -2.5867 -2.5867 -2.5330 -2.5330 0.0100 0.0100 0.1634 0.1634 0.2246 0.2246 0.2680 0.2680 2.4646 2.4646 2.5103 2.5103 3.0122 3.0122 3.0527 3.0527 3.1623 3.1623 3.8282 3.8282 4.2373 4.2373 4.4649 4.4649 4.6655 4.6655 4.7178 4.7178 4.9968 4.9968 5.1707 5.1707 5.2576 5.2576 5.8570 5.8570 6.2921 6.2921 6.5085 6.5085 7.2070 7.2070 7.2826 7.2826 7.3202 7.3202 8.5385 8.5385 8.7156 8.7156 9.0729 9.0730 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 0.0057 0.0057 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 0.1185 ( 38613 PWs) bands (ev): -39.5494 -39.5494 -39.5493 -39.5493 -39.5463 -39.5463 -39.5462 -39.5462 -34.5883 -34.5883 -34.5881 -34.5881 -34.5868 -34.5868 -34.5866 -34.5866 -15.8936 -15.8936 -15.8921 -15.8921 -15.8871 -15.8871 -15.8850 -15.8850 -15.5348 -15.5348 -15.5329 -15.5329 -15.5286 -15.5286 -15.5261 -15.5261 -15.4978 -15.4978 -15.4963 -15.4963 -15.4855 -15.4855 -15.4838 -15.4838 -2.8673 -2.8673 -2.7302 -2.7302 -2.5219 -2.5219 -2.5206 -2.5206 0.0534 0.0534 0.1546 0.1546 0.1974 0.1974 0.2557 0.2557 2.5870 2.5870 2.6155 2.6155 2.7837 2.7837 2.9589 2.9589 3.3624 3.3624 3.8364 3.8364 4.0691 4.0691 4.4530 4.4530 4.5031 4.5031 4.8027 4.8027 4.9894 4.9894 5.2331 5.2331 5.4760 5.4760 5.8414 5.8414 6.2504 6.2504 6.2722 6.2722 7.1203 7.1203 7.1560 7.1560 7.6871 7.6871 8.3757 8.3757 8.8196 8.8196 8.9754 8.9754 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 0.1097 0.1097 0.0242 0.0242 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 0.1587-0.0000 ( 38561 PWs) bands (ev): -39.5493 -39.5493 -39.5493 -39.5493 -39.5463 -39.5463 -39.5462 -39.5462 -34.5883 -34.5883 -34.5880 -34.5880 -34.5869 -34.5869 -34.5866 -34.5866 -15.8932 -15.8932 -15.8913 -15.8913 -15.8879 -15.8879 -15.8854 -15.8854 -15.5338 -15.5338 -15.5312 -15.5312 -15.5302 -15.5302 -15.5275 -15.5275 -15.4978 -15.4978 -15.4961 -15.4961 -15.4851 -15.4851 -15.4841 -15.4841 -2.8372 -2.8372 -2.6584 -2.6584 -2.5770 -2.5770 -2.5644 -2.5644 0.0387 0.0387 0.1099 0.1099 0.2472 0.2472 0.2739 0.2739 2.2885 2.2885 2.3471 2.3471 3.0576 3.0576 3.2379 3.2379 3.5617 3.5617 3.9622 3.9622 4.1475 4.1475 4.3080 4.3080 4.4652 4.4652 4.6116 4.6116 4.9614 4.9614 4.9931 4.9931 5.5033 5.5033 5.8979 5.8979 6.2258 6.2258 6.3165 6.3165 7.2593 7.2593 7.4526 7.4526 7.9869 7.9869 8.5396 8.5396 8.6474 8.6474 8.6856 8.6856 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 0.4296 0.4296 0.0010 0.0010 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 0.1587 0.1185 ( 38583 PWs) bands (ev): -39.5494 -39.5494 -39.5493 -39.5493 -39.5463 -39.5463 -39.5462 -39.5462 -34.5882 -34.5882 -34.5881 -34.5881 -34.5868 -34.5868 -34.5867 -34.5867 -15.8928 -15.8928 -15.8919 -15.8919 -15.8872 -15.8872 -15.8859 -15.8859 -15.5336 -15.5336 -15.5320 -15.5320 -15.5294 -15.5294 -15.5276 -15.5276 -15.4975 -15.4975 -15.4965 -15.4965 -15.4850 -15.4850 -15.4841 -15.4841 -2.7918 -2.7918 -2.6928 -2.6928 -2.5972 -2.5972 -2.5625 -2.5625 0.0770 0.0770 0.1280 0.1280 0.2140 0.2140 0.2464 0.2464 2.3976 2.3976 2.4482 2.4482 2.9496 2.9496 3.0686 3.0686 3.5362 3.5362 3.7724 3.7724 4.3730 4.3730 4.4334 4.4334 4.5866 4.5866 4.6561 4.6561 4.8737 4.8737 4.9711 4.9711 5.5274 5.5274 5.7255 5.7255 6.0920 6.0920 6.2808 6.2808 7.3005 7.3005 7.4462 7.4462 7.9591 7.9591 8.2957 8.2957 8.7432 8.7432 9.0160 9.0160 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 0.9999 0.9999 0.0130 0.0130 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 ( 38580 PWs) bands (ev): -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -34.5859 -34.5859 -34.5859 -34.5859 -34.5854 -34.5854 -34.5854 -34.5854 -15.8973 -15.8973 -15.8973 -15.8973 -15.8937 -15.8937 -15.8937 -15.8937 -15.5397 -15.5397 -15.5397 -15.5397 -15.5356 -15.5356 -15.5356 -15.5356 -15.4997 -15.4997 -15.4997 -15.4997 -15.4964 -15.4964 -15.4964 -15.4964 -1.6246 -1.6246 -1.6246 -1.6246 -1.3556 -1.3556 -1.3556 -1.3556 -1.3500 -1.3500 -1.3500 -1.3500 -1.3115 -1.3115 -1.3115 -1.3115 3.1943 3.1943 3.1943 3.1943 3.4478 3.4478 3.4478 3.4478 3.8817 3.8817 3.8817 3.8817 3.9055 3.9055 3.9055 3.9055 4.4190 4.4190 4.4190 4.4190 4.7361 4.7361 4.7361 4.7361 5.4286 5.4286 5.4286 5.4286 5.6454 5.6454 5.6454 5.6454 7.4313 7.4313 7.4313 7.4313 7.6353 7.6353 7.6353 7.6353 8.0899 8.0899 8.0899 8.0899 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 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 0.1185 ( 38600 PWs) bands (ev): -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -34.5859 -34.5859 -34.5859 -34.5859 -34.5854 -34.5854 -34.5854 -34.5854 -15.8973 -15.8973 -15.8973 -15.8973 -15.8937 -15.8937 -15.8937 -15.8937 -15.5397 -15.5397 -15.5395 -15.5395 -15.5358 -15.5358 -15.5356 -15.5356 -15.4998 -15.4998 -15.4998 -15.4998 -15.4963 -15.4963 -15.4963 -15.4963 -1.5792 -1.5792 -1.5790 -1.5790 -1.4665 -1.4665 -1.4659 -1.4659 -1.3050 -1.3050 -1.3045 -1.3045 -1.2960 -1.2960 -1.2951 -1.2951 3.2736 3.2736 3.2746 3.2746 3.5381 3.5381 3.5398 3.5398 3.6628 3.6628 3.6664 3.6664 3.9257 3.9257 3.9296 3.9296 4.5492 4.5492 4.5513 4.5513 4.7998 4.7998 4.8018 4.8018 5.1092 5.1092 5.1148 5.1148 5.6148 5.6148 5.6217 5.6217 7.5733 7.5733 7.5786 7.5786 7.8593 7.8593 7.8629 7.8629 8.1297 8.1297 8.1325 8.1325 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 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 0.1587 0.0000 ( 38560 PWs) bands (ev): -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -34.5857 -34.5857 -34.5857 -34.5857 -34.5855 -34.5855 -34.5855 -34.5855 -15.8964 -15.8964 -15.8964 -15.8964 -15.8946 -15.8946 -15.8946 -15.8946 -15.5388 -15.5388 -15.5388 -15.5388 -15.5366 -15.5366 -15.5366 -15.5366 -15.4989 -15.4989 -15.4989 -15.4989 -15.4971 -15.4971 -15.4971 -15.4971 -1.5538 -1.5538 -1.5538 -1.5538 -1.4077 -1.4077 -1.4077 -1.4077 -1.3453 -1.3453 -1.3453 -1.3453 -1.3324 -1.3324 -1.3324 -1.3324 3.1980 3.1980 3.1980 3.1980 3.2706 3.2706 3.2706 3.2706 3.9104 3.9104 3.9104 3.9104 3.9860 3.9860 3.9860 3.9860 4.5560 4.5560 4.5560 4.5560 4.9070 4.9070 4.9070 4.9070 5.1926 5.1926 5.1926 5.1926 5.3463 5.3463 5.3463 5.3463 7.7914 7.7914 7.7914 7.7914 7.8377 7.8377 7.8377 7.8377 8.6007 8.6007 8.6007 8.6007 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 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 0.1587 0.1185 ( 38580 PWs) bands (ev): -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -34.5857 -34.5857 -34.5857 -34.5857 -34.5855 -34.5855 -34.5855 -34.5855 -15.8964 -15.8964 -15.8964 -15.8964 -15.8946 -15.8946 -15.8946 -15.8946 -15.5390 -15.5390 -15.5388 -15.5388 -15.5365 -15.5365 -15.5363 -15.5363 -15.4993 -15.4993 -15.4991 -15.4991 -15.4970 -15.4970 -15.4968 -15.4968 -1.5165 -1.5165 -1.5165 -1.5165 -1.4328 -1.4328 -1.4326 -1.4326 -1.3647 -1.3647 -1.3644 -1.3644 -1.3312 -1.3312 -1.3305 -1.3305 3.2940 3.2940 3.2952 3.2952 3.3711 3.3711 3.3716 3.3716 3.7779 3.7779 3.7791 3.7791 3.9137 3.9137 3.9141 3.9141 4.5170 4.5170 4.5191 4.5191 4.7775 4.7775 4.7783 4.7783 5.2704 5.2704 5.2731 5.2731 5.4123 5.4123 5.4143 5.4143 7.7192 7.7192 7.7230 7.7230 8.1829 8.1829 8.1840 8.1840 8.3374 8.3374 8.3378 8.3378 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 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 0.1587-0.1185 ( 38639 PWs) bands (ev): -39.5513 -39.5513 -39.5512 -39.5512 -39.5451 -39.5451 -39.5451 -39.5451 -34.5943 -34.5943 -34.5942 -34.5942 -34.5915 -34.5915 -34.5914 -34.5914 -15.8835 -15.8835 -15.8822 -15.8822 -15.8723 -15.8723 -15.8703 -15.8703 -15.5409 -15.5409 -15.5392 -15.5392 -15.5244 -15.5244 -15.5218 -15.5218 -15.4472 -15.4472 -15.4470 -15.4470 -15.4333 -15.4333 -15.4330 -15.4330 -3.8551 -3.8551 -3.7395 -3.7395 -3.6131 -3.6131 -3.5716 -3.5716 0.6997 0.6997 0.7395 0.7395 1.4796 1.4796 1.5419 1.5419 2.5089 2.5089 2.8225 2.8225 3.6152 3.6152 3.7962 3.7962 4.5818 4.5818 4.5889 4.5889 4.6626 4.6626 4.6920 4.6920 4.7661 4.7661 4.9146 4.9146 5.2456 5.2456 5.7950 5.7950 6.0917 6.0917 6.1895 6.1895 6.9629 6.9629 7.2195 7.2195 7.5285 7.5285 7.8227 7.8227 7.8783 7.8783 7.9457 7.9457 8.5568 8.5568 8.6972 8.6992 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 0.9999 0.9999 0.9157 0.9157 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 0.1587-0.1185 ( 38630 PWs) bands (ev): -39.5507 -39.5507 -39.5507 -39.5507 -39.5454 -39.5454 -39.5453 -39.5453 -34.5923 -34.5923 -34.5922 -34.5922 -34.5899 -34.5899 -34.5898 -34.5898 -15.8859 -15.8859 -15.8847 -15.8847 -15.8762 -15.8762 -15.8744 -15.8744 -15.5369 -15.5369 -15.5351 -15.5351 -15.5242 -15.5242 -15.5218 -15.5218 -15.4670 -15.4670 -15.4666 -15.4666 -15.4531 -15.4531 -15.4528 -15.4528 -3.5861 -3.5861 -3.4750 -3.4750 -3.3574 -3.3574 -3.3178 -3.3178 0.7915 0.7915 0.8224 0.8224 1.4004 1.4004 1.4423 1.4423 2.6906 2.6906 2.8759 2.8759 3.1476 3.1476 3.2018 3.2018 3.4126 3.4126 3.4237 3.4237 3.8950 3.8950 4.0430 4.0430 4.8391 4.8391 4.9439 4.9439 5.3230 5.3230 5.6940 5.6940 6.1390 6.1390 6.2605 6.2605 6.9058 6.9058 7.0261 7.0261 7.7908 7.7908 7.9413 7.9413 8.3616 8.3616 8.5071 8.5071 8.8255 8.8255 9.0767 9.0769 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 0.9978 0.9978 0.0553 0.0553 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 0.1587-0.1185 ( 38583 PWs) bands (ev): -39.5494 -39.5494 -39.5493 -39.5493 -39.5463 -39.5463 -39.5462 -39.5462 -34.5882 -34.5882 -34.5881 -34.5881 -34.5868 -34.5868 -34.5867 -34.5867 -15.8928 -15.8928 -15.8919 -15.8919 -15.8872 -15.8872 -15.8859 -15.8859 -15.5336 -15.5336 -15.5320 -15.5320 -15.5294 -15.5294 -15.5276 -15.5276 -15.4975 -15.4975 -15.4965 -15.4965 -15.4850 -15.4850 -15.4841 -15.4841 -2.7918 -2.7918 -2.6928 -2.6928 -2.5972 -2.5972 -2.5625 -2.5625 0.0770 0.0770 0.1280 0.1280 0.2140 0.2140 0.2464 0.2464 2.3976 2.3976 2.4482 2.4482 2.9496 2.9496 3.0686 3.0686 3.5362 3.5362 3.7724 3.7724 4.3730 4.3730 4.4334 4.4334 4.5866 4.5866 4.6561 4.6561 4.8737 4.8737 4.9711 4.9711 5.5274 5.5274 5.7255 5.7255 6.0920 6.0920 6.2808 6.2808 7.3005 7.3005 7.4462 7.4462 7.9591 7.9591 8.2957 8.2957 8.7432 8.7432 9.0160 9.0160 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 0.9999 0.9999 0.0130 0.0130 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 0.1587-0.1185 ( 38580 PWs) bands (ev): -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -39.5477 -34.5857 -34.5857 -34.5857 -34.5857 -34.5855 -34.5855 -34.5855 -34.5855 -15.8964 -15.8964 -15.8964 -15.8964 -15.8946 -15.8946 -15.8946 -15.8946 -15.5390 -15.5390 -15.5388 -15.5388 -15.5365 -15.5365 -15.5363 -15.5363 -15.4993 -15.4993 -15.4991 -15.4991 -15.4970 -15.4970 -15.4968 -15.4968 -1.5165 -1.5165 -1.5165 -1.5165 -1.4328 -1.4328 -1.4326 -1.4326 -1.3647 -1.3647 -1.3644 -1.3644 -1.3312 -1.3312 -1.3305 -1.3305 3.2941 3.2941 3.2952 3.2952 3.3711 3.3711 3.3716 3.3716 3.7779 3.7779 3.7791 3.7791 3.9137 3.9137 3.9141 3.9141 4.5170 4.5170 4.5191 4.5191 4.7775 4.7775 4.7783 4.7783 5.2704 5.2704 5.2731 5.2731 5.4123 5.4123 5.4143 5.4143 7.7192 7.7192 7.7230 7.7230 8.1829 8.1829 8.1840 8.1840 8.3374 8.3374 8.3378 8.3378 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 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 6.2219 ev ! total energy = -451.57840465 Ry Harris-Foulkes estimate = -451.57840465 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.28653543 Ry hartree contribution = 96.34286794 Ry xc contribution = -112.32048481 Ry ewald contribution = -279.31382021 Ry smearing contrib. (-TS) = -0.00043215 Ry convergence has been achieved in 14 iterations Writing output data file LiCaSi2.save init_run : 9.32s CPU 9.57s WALL ( 1 calls) electrons : 345.73s CPU 351.99s WALL ( 1 calls) Called by init_run: wfcinit : 8.72s CPU 8.83s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 304.86s CPU 308.60s WALL ( 15 calls) sum_band : 37.75s CPU 39.04s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.13s CPU 0.13s WALL ( 15 calls) newd : 2.97s CPU 4.20s WALL ( 15 calls) mix_rho : 0.16s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.56s CPU 1.63s WALL ( 620 calls) cegterg : 281.62s CPU 285.10s WALL ( 300 calls) Called by sum_band: sum_band:bec : 4.32s CPU 4.33s WALL ( 300 calls) addusdens : 1.67s CPU 2.73s WALL ( 15 calls) Called by *egterg: h_psi : 180.08s CPU 181.81s WALL ( 1787 calls) s_psi : 20.26s CPU 20.23s WALL ( 1787 calls) g_psi : 0.40s CPU 0.38s WALL ( 1467 calls) cdiaghg : 48.75s CPU 48.81s WALL ( 1747 calls) cegterg:over : 14.87s CPU 14.98s WALL ( 1467 calls) cegterg:upda : 13.27s CPU 13.29s WALL ( 1467 calls) cegterg:last : 3.93s CPU 3.96s WALL ( 301 calls) cdiaghg:chol : 2.13s CPU 2.12s WALL ( 1747 calls) cdiaghg:inve : 1.64s CPU 1.55s WALL ( 1747 calls) cdiaghg:para : 3.38s CPU 3.43s WALL ( 3494 calls) Called by h_psi: h_psi:vloc : 142.66s CPU 144.48s WALL ( 1787 calls) h_psi:vnl : 36.44s CPU 36.44s WALL ( 1787 calls) add_vuspsi : 18.02s CPU 17.97s WALL ( 1787 calls) General routines calbec : 24.34s CPU 24.39s WALL ( 2087 calls) fft : 0.27s CPU 0.27s WALL ( 287 calls) fftw : 160.55s CPU 162.66s WALL ( 412064 calls) Parallel routines fft_scatter : 93.89s CPU 95.05s WALL ( 412351 calls) PWSCF : 6m12.11s CPU 6m24.51s WALL This run was terminated on: 5:54:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=