Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:20 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 48 48 13 2834 2834 425 Max 49 49 14 2841 2841 432 Sum 3475 3475 987 204263 204263 30897 bravais-lattice index = 14 lattice parameter (alat) = 14.1653 a.u. unit-cell volume = 1446.4172 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 14.165257 celldm(2)= 1.000000 celldm(3)= 0.961722 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.848534 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.848534 0.529140 0.000000 ) a(3) = ( 0.000000 0.000000 0.961722 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.603610 -0.000000 ) b(2) = ( 0.000000 1.889858 -0.000000 ) b(3) = ( 0.000000 0.000000 1.039802 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.4808608 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4808608 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3466006), wk = 0.0266667 k( 3) = ( 0.0000000 0.3779716 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.3779716 0.3466006), wk = 0.0533333 k( 5) = ( 0.0000000 0.7559433 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.7559433 0.3466006), wk = 0.0533333 k( 7) = ( 0.2000000 0.3207219 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.3207219 0.3466006), wk = 0.0533333 k( 9) = ( 0.2000000 0.6986936 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.6986936 0.3466006), wk = 0.0533333 k( 11) = ( 0.2000000 1.0766652 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 1.0766652 0.3466006), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4352213 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4352213 0.3466006), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0572497 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0572497 0.3466006), wk = 0.0533333 k( 17) = ( 0.4000000 0.6414438 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.6414438 0.3466006), wk = 0.0533333 k( 19) = ( 0.4000000 1.0194155 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 1.0194155 0.3466006), wk = 0.0533333 k( 21) = ( 0.4000000 1.3973871 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.3973871 0.3466006), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1144994 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1144994 0.3466006), wk = 0.0533333 k( 25) = ( 0.4000000 0.2634722 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.2634722 0.3466006), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 204263 G-vectors FFT dimensions: ( 96, 96, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 728, 62) NL pseudopotentials 1.29 Mb ( 364, 232) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.02 Mb ( 2836) G-vector shells 0.01 Mb ( 1424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 728, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.44 Mb ( 232, 2, 62) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.94506, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 79.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 3.7 total cpu time spent up to now is 43.1 secs total energy = -287.54865344 Ry Harris-Foulkes estimate = -287.69439379 Ry estimated scf accuracy < 0.23449017 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 4.9 total cpu time spent up to now is 62.9 secs total energy = -287.61290385 Ry Harris-Foulkes estimate = -287.64548596 Ry estimated scf accuracy < 0.06263195 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.4 total cpu time spent up to now is 80.3 secs total energy = -287.62717420 Ry Harris-Foulkes estimate = -287.62650071 Ry estimated scf accuracy < 0.00123183 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 8.3 total cpu time spent up to now is 105.1 secs total energy = -287.62742098 Ry Harris-Foulkes estimate = -287.62741710 Ry estimated scf accuracy < 0.00004163 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 121.8 secs total energy = -287.62743414 Ry Harris-Foulkes estimate = -287.62743030 Ry estimated scf accuracy < 0.00000325 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 139.3 secs total energy = -287.62743534 Ry Harris-Foulkes estimate = -287.62743518 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 2.3 total cpu time spent up to now is 156.2 secs total energy = -287.62743543 Ry Harris-Foulkes estimate = -287.62743542 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 173.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25531 PWs) bands (ev): -42.0793 -42.0793 -42.0792 -42.0792 -22.9961 -22.9961 -22.9926 -22.9926 -11.5821 -11.5821 -11.3553 -11.3553 -11.3425 -11.3425 -11.3101 -11.3101 -7.6802 -7.6802 -7.6266 -7.6266 -6.8514 -6.8514 -6.7795 -6.7795 -6.7645 -6.7645 -6.7336 -6.7336 -0.9062 -0.9062 -0.3098 -0.3098 -0.1621 -0.1621 0.1854 0.1854 0.1964 0.1964 0.2868 0.2868 0.3465 0.3465 0.8016 0.8016 0.8796 0.8796 0.9178 0.9178 0.9600 0.9600 1.0487 1.0487 6.2900 6.2900 8.2452 8.2452 8.3239 8.3239 8.3641 8.3641 8.8756 8.8756 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 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 0.3466 ( 25522 PWs) bands (ev): -42.0792 -42.0792 -42.0792 -42.0792 -22.9952 -22.9952 -22.9935 -22.9935 -11.5362 -11.5362 -11.4314 -11.4314 -11.3285 -11.3285 -11.3034 -11.3034 -7.6628 -7.6628 -7.6356 -7.6356 -6.8276 -6.8276 -6.7921 -6.7921 -6.7507 -6.7507 -6.7387 -6.7387 -0.7017 -0.7017 -0.3926 -0.3926 -0.1673 -0.1673 0.2137 0.2137 0.2523 0.2523 0.3941 0.3941 0.4605 0.4605 0.5331 0.5331 0.7569 0.7569 0.8040 0.8040 0.8998 0.8998 0.9110 0.9110 6.9298 6.9298 8.1503 8.1503 8.3626 8.3626 8.3848 8.3848 8.6095 8.6095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3780-0.0000 ( 25504 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9887 -22.9887 -22.9859 -22.9859 -11.5638 -11.5638 -11.3260 -11.3260 -11.3227 -11.3227 -11.2921 -11.2921 -7.6926 -7.6926 -7.6818 -7.6818 -6.8564 -6.8564 -6.8344 -6.8344 -6.8170 -6.8170 -6.7820 -6.7820 -0.8976 -0.8976 -0.1762 -0.1762 -0.1145 -0.1145 -0.0217 -0.0217 0.1036 0.1036 0.2746 0.2746 0.3179 0.3179 0.5833 0.5833 0.6805 0.6805 0.7456 0.7456 0.8694 0.8694 1.0204 1.0204 7.0271 7.0271 8.6470 8.6470 8.6992 8.6992 8.8034 8.8034 8.8299 8.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3780 0.3466 ( 25537 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9880 -22.9880 -22.9866 -22.9866 -11.5145 -11.5145 -11.4050 -11.4050 -11.3084 -11.3084 -11.2870 -11.2870 -7.6874 -7.6874 -7.6783 -7.6783 -6.8512 -6.8512 -6.8314 -6.8314 -6.8046 -6.8046 -6.7817 -6.7817 -0.6561 -0.6561 -0.3014 -0.3014 -0.1021 -0.1021 0.0298 0.0298 0.0622 0.0622 0.2900 0.2900 0.3432 0.3432 0.5576 0.5576 0.6390 0.6390 0.6964 0.6964 0.7515 0.7515 0.8345 0.8345 7.4811 7.4811 8.2126 8.2126 8.8212 8.8212 8.9767 8.9767 9.2372 9.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7559-0.0000 ( 25512 PWs) bands (ev): -42.0791 -42.0791 -42.0789 -42.0789 -22.9766 -22.9766 -22.9751 -22.9751 -11.5227 -11.5227 -11.2928 -11.2928 -11.2813 -11.2813 -11.2713 -11.2713 -7.7775 -7.7775 -7.7131 -7.7131 -6.9798 -6.9798 -6.8903 -6.8903 -6.8392 -6.8392 -6.8080 -6.8080 -0.8472 -0.8472 -0.3714 -0.3714 -0.3107 -0.3107 -0.1984 -0.1984 -0.0278 -0.0278 0.2271 0.2271 0.2446 0.2446 0.4578 0.4578 0.6072 0.6072 0.7015 0.7015 0.7619 0.7619 0.9795 0.9795 7.9321 7.9321 8.1197 8.1197 8.5822 8.5822 8.9006 8.9006 9.1145 9.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7559 0.3466 ( 25519 PWs) bands (ev): -42.0790 -42.0790 -42.0790 -42.0790 -22.9762 -22.9762 -22.9755 -22.9755 -11.4659 -11.4659 -11.3465 -11.3465 -11.2897 -11.2897 -11.2784 -11.2784 -7.7569 -7.7569 -7.7242 -7.7242 -6.9550 -6.9550 -6.9090 -6.9090 -6.8243 -6.8243 -6.8066 -6.8066 -0.6341 -0.6341 -0.4142 -0.4142 -0.3146 -0.3146 -0.1486 -0.1486 -0.0088 -0.0088 0.0986 0.0986 0.2688 0.2688 0.4820 0.4820 0.5544 0.5544 0.5904 0.5904 0.7346 0.7346 0.8009 0.8009 8.0904 8.0904 8.2415 8.2415 8.8398 8.8398 9.2172 9.2173 9.3320 9.3320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3207-0.0000 ( 25504 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9887 -22.9887 -22.9859 -22.9859 -11.5638 -11.5638 -11.3260 -11.3260 -11.3227 -11.3227 -11.2921 -11.2921 -7.6926 -7.6926 -7.6818 -7.6818 -6.8564 -6.8564 -6.8344 -6.8344 -6.8170 -6.8170 -6.7820 -6.7820 -0.8976 -0.8976 -0.1762 -0.1762 -0.1145 -0.1145 -0.0217 -0.0217 0.1036 0.1036 0.2746 0.2746 0.3179 0.3179 0.5833 0.5833 0.6805 0.6805 0.7456 0.7456 0.8694 0.8694 1.0204 1.0204 7.0271 7.0271 8.6470 8.6470 8.6992 8.6992 8.8034 8.8034 8.8300 8.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3207 0.3466 ( 25537 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9880 -22.9880 -22.9866 -22.9866 -11.5145 -11.5145 -11.4050 -11.4050 -11.3084 -11.3084 -11.2870 -11.2870 -7.6874 -7.6874 -7.6783 -7.6783 -6.8512 -6.8512 -6.8314 -6.8314 -6.8046 -6.8046 -6.7817 -6.7817 -0.6561 -0.6561 -0.3014 -0.3014 -0.1021 -0.1021 0.0298 0.0298 0.0622 0.0622 0.2900 0.2900 0.3432 0.3432 0.5576 0.5576 0.6390 0.6390 0.6964 0.6964 0.7515 0.7515 0.8345 0.8345 7.4811 7.4811 8.2126 8.2126 8.8212 8.8212 8.9767 8.9767 9.2372 9.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6987-0.0000 ( 25485 PWs) bands (ev): -42.0791 -42.0791 -42.0789 -42.0789 -22.9767 -22.9767 -22.9750 -22.9750 -11.5261 -11.5261 -11.2883 -11.2883 -11.2812 -11.2812 -11.2713 -11.2713 -7.7792 -7.7792 -7.7131 -7.7131 -6.9819 -6.9819 -6.8924 -6.8924 -6.8397 -6.8397 -6.8066 -6.8066 -0.8740 -0.8740 -0.2861 -0.2861 -0.2569 -0.2569 -0.2488 -0.2488 -0.0055 -0.0055 0.2303 0.2303 0.2864 0.2864 0.4084 0.4084 0.6201 0.6201 0.6728 0.6728 0.6875 0.6875 0.9819 0.9819 8.0035 8.0035 8.1967 8.1967 8.3968 8.3968 8.9676 8.9676 9.2810 9.2810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6987 0.3466 ( 25518 PWs) bands (ev): -42.0790 -42.0790 -42.0790 -42.0790 -22.9763 -22.9763 -22.9754 -22.9754 -11.4696 -11.4696 -11.3504 -11.3504 -11.2853 -11.2853 -11.2738 -11.2738 -7.7586 -7.7586 -7.7247 -7.7247 -6.9578 -6.9578 -6.9102 -6.9102 -6.8251 -6.8251 -6.8050 -6.8050 -0.6503 -0.6503 -0.3842 -0.3842 -0.2024 -0.2024 -0.1747 -0.1747 -0.0004 -0.0004 0.0593 0.0593 0.2586 0.2586 0.4646 0.4646 0.5161 0.5161 0.6081 0.6081 0.7386 0.7386 0.7737 0.7737 7.9955 7.9955 8.2864 8.2864 8.7737 8.7737 9.2004 9.2004 9.6228 9.6228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0767-0.0000 ( 25482 PWs) bands (ev): -42.0791 -42.0791 -42.0789 -42.0789 -22.9763 -22.9763 -22.9754 -22.9754 -11.5171 -11.5171 -11.3001 -11.3001 -11.2818 -11.2818 -11.2712 -11.2712 -7.7747 -7.7747 -7.7132 -7.7132 -6.9762 -6.9762 -6.8879 -6.8879 -6.8370 -6.8370 -6.8108 -6.8108 -0.8001 -0.8001 -0.4459 -0.4459 -0.3602 -0.3602 -0.2171 -0.2171 -0.0587 -0.0587 0.1695 0.1695 0.2403 0.2403 0.5331 0.5331 0.6076 0.6076 0.7680 0.7680 0.8276 0.8276 0.9730 0.9730 7.8514 7.8514 8.0888 8.0888 8.7400 8.7400 8.8246 8.8246 8.9263 8.9263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0767 0.3466 ( 25499 PWs) bands (ev): -42.0790 -42.0790 -42.0790 -42.0790 -22.9761 -22.9761 -22.9756 -22.9756 -11.4595 -11.4595 -11.3389 -11.3389 -11.2968 -11.2968 -11.2876 -11.2876 -7.7542 -7.7542 -7.7233 -7.7233 -6.9507 -6.9507 -6.9065 -6.9065 -6.8233 -6.8233 -6.8093 -6.8093 -0.6129 -0.6129 -0.4929 -0.4929 -0.3201 -0.3201 -0.2110 -0.2110 -0.0200 -0.0200 0.0875 0.0875 0.3206 0.3206 0.5126 0.5126 0.5644 0.5644 0.6163 0.6163 0.7602 0.7602 0.8089 0.8089 8.0603 8.0603 8.5131 8.5131 8.9010 8.9010 9.0569 9.0569 9.1649 9.1649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4352 0.0000 ( 25537 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9882 -22.9882 -22.9864 -22.9864 -11.5651 -11.5651 -11.3412 -11.3412 -11.3232 -11.3232 -11.2770 -11.2770 -7.6947 -7.6947 -7.6765 -7.6765 -6.8573 -6.8573 -6.8295 -6.8295 -6.8159 -6.8159 -6.7792 -6.7792 -0.8945 -0.8945 -0.2249 -0.2249 -0.1892 -0.1892 -0.0565 -0.0565 0.1632 0.1632 0.1815 0.1815 0.4385 0.4385 0.5868 0.5868 0.6522 0.6522 0.8234 0.8234 0.8823 0.8823 1.0098 1.0098 7.2995 7.2995 8.2160 8.2160 8.5821 8.5821 8.6833 8.6834 8.9290 8.9290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4352 0.3466 ( 25558 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9877 -22.9877 -22.9868 -22.9868 -11.5164 -11.5164 -11.4113 -11.4113 -11.3046 -11.3046 -11.2845 -11.2845 -7.6864 -7.6864 -7.6760 -7.6760 -6.8483 -6.8483 -6.8269 -6.8269 -6.8063 -6.8063 -6.7795 -6.7795 -0.6409 -0.6409 -0.3275 -0.3275 -0.1944 -0.1944 -0.0553 -0.0553 0.1654 0.1654 0.2352 0.2352 0.3307 0.3307 0.5771 0.5771 0.6687 0.6687 0.7369 0.7369 0.7934 0.7934 0.8432 0.8432 7.7438 7.7438 8.3853 8.3853 8.4086 8.4086 8.7376 8.7376 9.0330 9.0330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0572-0.0000 ( 25552 PWs) bands (ev): -42.0793 -42.0793 -42.0792 -42.0792 -22.9958 -22.9958 -22.9929 -22.9929 -11.5887 -11.5887 -11.3591 -11.3591 -11.3540 -11.3540 -11.2880 -11.2880 -7.6827 -7.6827 -7.6233 -7.6233 -6.8563 -6.8563 -6.7753 -6.7753 -6.7639 -6.7639 -6.7308 -6.7308 -0.9389 -0.9389 -0.2661 -0.2661 -0.2216 -0.2216 0.2027 0.2027 0.2743 0.2743 0.3562 0.3562 0.3871 0.3871 0.7068 0.7068 0.8663 0.8663 0.8756 0.8756 0.9274 0.9274 1.0329 1.0329 6.5306 6.5306 7.7681 7.7681 8.2359 8.2359 8.6862 8.6862 9.0015 9.0015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0572 0.3466 ( 25535 PWs) bands (ev): -42.0792 -42.0792 -42.0792 -42.0792 -22.9950 -22.9950 -22.9936 -22.9936 -11.5437 -11.5437 -11.4419 -11.4419 -11.3198 -11.3198 -11.2938 -11.2938 -7.6641 -7.6641 -7.6343 -7.6343 -6.8304 -6.8304 -6.7925 -6.7925 -6.7479 -6.7479 -6.7351 -6.7351 -0.7069 -0.7069 -0.3840 -0.3840 -0.1621 -0.1621 0.2230 0.2230 0.2723 0.2723 0.3733 0.3733 0.4205 0.4205 0.5771 0.5771 0.7087 0.7087 0.8317 0.8317 0.8839 0.8839 0.9004 0.9004 7.1074 7.1074 7.9583 7.9583 8.1912 8.1912 8.3251 8.3251 8.7559 8.7559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6414-0.0000 ( 25512 PWs) bands (ev): -42.0791 -42.0791 -42.0789 -42.0789 -22.9766 -22.9766 -22.9751 -22.9751 -11.5227 -11.5227 -11.2928 -11.2928 -11.2813 -11.2813 -11.2713 -11.2713 -7.7775 -7.7775 -7.7131 -7.7131 -6.9798 -6.9798 -6.8903 -6.8903 -6.8392 -6.8392 -6.8080 -6.8080 -0.8472 -0.8472 -0.3714 -0.3714 -0.3107 -0.3107 -0.1984 -0.1984 -0.0278 -0.0278 0.2271 0.2271 0.2446 0.2446 0.4578 0.4578 0.6072 0.6072 0.7015 0.7015 0.7619 0.7619 0.9795 0.9795 7.9321 7.9321 8.1197 8.1197 8.5822 8.5822 8.9006 8.9006 9.1145 9.1145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6414 0.3466 ( 25519 PWs) bands (ev): -42.0790 -42.0790 -42.0790 -42.0790 -22.9762 -22.9762 -22.9755 -22.9755 -11.4659 -11.4659 -11.3465 -11.3465 -11.2897 -11.2897 -11.2784 -11.2784 -7.7569 -7.7569 -7.7242 -7.7242 -6.9550 -6.9550 -6.9090 -6.9090 -6.8243 -6.8243 -6.8066 -6.8066 -0.6341 -0.6341 -0.4142 -0.4142 -0.3146 -0.3146 -0.1486 -0.1486 -0.0088 -0.0088 0.0986 0.0986 0.2688 0.2688 0.4820 0.4820 0.5544 0.5544 0.5904 0.5904 0.7346 0.7346 0.8009 0.8009 8.0904 8.0904 8.2415 8.2415 8.8398 8.8398 9.2172 9.2172 9.3320 9.3321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0194-0.0000 ( 25482 PWs) bands (ev): -42.0791 -42.0791 -42.0789 -42.0789 -22.9763 -22.9763 -22.9754 -22.9754 -11.5171 -11.5171 -11.3001 -11.3001 -11.2818 -11.2818 -11.2712 -11.2712 -7.7747 -7.7747 -7.7132 -7.7132 -6.9762 -6.9762 -6.8879 -6.8879 -6.8370 -6.8370 -6.8108 -6.8108 -0.8001 -0.8001 -0.4459 -0.4459 -0.3602 -0.3602 -0.2171 -0.2171 -0.0587 -0.0587 0.1695 0.1695 0.2403 0.2403 0.5331 0.5331 0.6076 0.6076 0.7680 0.7680 0.8276 0.8276 0.9730 0.9730 7.8514 7.8514 8.0888 8.0888 8.7400 8.7400 8.8246 8.8246 8.9264 8.9264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0194 0.3466 ( 25499 PWs) bands (ev): -42.0790 -42.0790 -42.0790 -42.0790 -22.9761 -22.9761 -22.9756 -22.9756 -11.4595 -11.4595 -11.3389 -11.3389 -11.2968 -11.2968 -11.2876 -11.2876 -7.7542 -7.7542 -7.7233 -7.7233 -6.9507 -6.9507 -6.9065 -6.9065 -6.8233 -6.8233 -6.8093 -6.8093 -0.6129 -0.6129 -0.4929 -0.4929 -0.3201 -0.3201 -0.2110 -0.2110 -0.0200 -0.0200 0.0875 0.0875 0.3206 0.3206 0.5126 0.5126 0.5644 0.5644 0.6163 0.6163 0.7602 0.7602 0.8089 0.8089 8.0603 8.0603 8.5131 8.5131 8.9010 8.9010 9.0569 9.0569 9.1649 9.1649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.3974-0.0000 ( 25574 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9876 -22.9876 -22.9870 -22.9870 -11.5658 -11.5658 -11.3479 -11.3479 -11.3231 -11.3231 -11.2708 -11.2708 -7.6955 -7.6955 -7.6738 -7.6738 -6.8572 -6.8572 -6.8281 -6.8281 -6.8141 -6.8141 -6.7775 -6.7775 -0.8936 -0.8936 -0.2432 -0.2432 -0.1728 -0.1728 -0.1460 -0.1460 0.1129 0.1129 0.2187 0.2187 0.5260 0.5260 0.5937 0.5937 0.6397 0.6397 0.8394 0.8394 0.8882 0.8882 1.0016 1.0016 7.5976 7.5976 8.0131 8.0131 8.3444 8.3444 8.5492 8.5492 9.0649 9.0649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.3974 0.3466 ( 25553 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9874 -22.9874 -22.9871 -22.9871 -11.5176 -11.5176 -11.4149 -11.4149 -11.3027 -11.3027 -11.2828 -11.2828 -7.6858 -7.6858 -7.6745 -7.6745 -6.8469 -6.8469 -6.8231 -6.8231 -6.8080 -6.8080 -6.7781 -6.7781 -0.6317 -0.6317 -0.3447 -0.3447 -0.2014 -0.2014 -0.1359 -0.1359 0.1705 0.1705 0.2287 0.2287 0.3636 0.3636 0.5720 0.5720 0.6880 0.6880 0.7394 0.7394 0.8205 0.8205 0.8560 0.8560 8.0540 8.0540 8.1800 8.1800 8.4975 8.4975 8.6954 8.6954 8.7956 8.7956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1145-0.0000 ( 25550 PWs) bands (ev): -42.0793 -42.0793 -42.0792 -42.0792 -22.9949 -22.9949 -22.9937 -22.9937 -11.5991 -11.5991 -11.3710 -11.3710 -11.3544 -11.3544 -11.2653 -11.2653 -7.6863 -7.6863 -7.6183 -7.6183 -6.8632 -6.8632 -6.7720 -6.7720 -6.7600 -6.7600 -6.7265 -6.7265 -0.9938 -0.9938 -0.3112 -0.3112 -0.0937 -0.0937 0.2134 0.2134 0.3164 0.3164 0.3960 0.3960 0.5497 0.5497 0.5755 0.5755 0.7793 0.7793 0.7989 0.7989 0.8886 0.8886 1.0203 1.0203 7.0856 7.0856 7.4085 7.4085 8.0920 8.0920 8.5084 8.5084 9.0328 9.0328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1145 0.3466 ( 25565 PWs) bands (ev): -42.0792 -42.0792 -42.0792 -42.0792 -22.9946 -22.9946 -22.9940 -22.9940 -11.5550 -11.5550 -11.4555 -11.4555 -11.3093 -11.3093 -11.2789 -11.2789 -7.6661 -7.6661 -7.6324 -7.6324 -6.8343 -6.8343 -6.7935 -6.7935 -6.7429 -6.7429 -6.7299 -6.7299 -0.7236 -0.7236 -0.3725 -0.3725 -0.0834 -0.0834 0.1800 0.1800 0.2410 0.2410 0.3214 0.3214 0.4225 0.4225 0.6478 0.6478 0.7286 0.7286 0.8047 0.8047 0.8535 0.8535 0.8773 0.8773 7.4805 7.4805 7.6744 7.6744 8.2240 8.2240 8.2663 8.2663 8.5724 8.5724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2635-0.0000 ( 25537 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9882 -22.9882 -22.9864 -22.9864 -11.5651 -11.5651 -11.3412 -11.3412 -11.3232 -11.3232 -11.2770 -11.2770 -7.6947 -7.6947 -7.6765 -7.6765 -6.8573 -6.8573 -6.8295 -6.8295 -6.8159 -6.8159 -6.7792 -6.7792 -0.8945 -0.8945 -0.2249 -0.2249 -0.1892 -0.1892 -0.0565 -0.0565 0.1632 0.1632 0.1815 0.1815 0.4385 0.4385 0.5868 0.5868 0.6522 0.6522 0.8234 0.8234 0.8823 0.8823 1.0098 1.0098 7.2995 7.2995 8.2160 8.2160 8.5821 8.5821 8.6833 8.6834 8.9290 8.9290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2635 0.3466 ( 25558 PWs) bands (ev): -42.0792 -42.0792 -42.0791 -42.0791 -22.9877 -22.9877 -22.9868 -22.9868 -11.5164 -11.5164 -11.4113 -11.4113 -11.3046 -11.3046 -11.2845 -11.2845 -7.6864 -7.6864 -7.6760 -7.6760 -6.8483 -6.8483 -6.8269 -6.8269 -6.8063 -6.8063 -6.7795 -6.7795 -0.6409 -0.6409 -0.3275 -0.3275 -0.1944 -0.1944 -0.0553 -0.0553 0.1654 0.1654 0.2352 0.2352 0.3307 0.3307 0.5771 0.5771 0.6687 0.6687 0.7369 0.7369 0.7934 0.7934 0.8432 0.8432 7.7438 7.7438 8.3853 8.3853 8.4086 8.4086 8.7376 8.7376 9.0330 9.0330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1804 ev ! total energy = -287.62743544 Ry Harris-Foulkes estimate = -287.62743544 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.52673895 Ry hartree contribution = 50.42301194 Ry xc contribution = -89.69364244 Ry ewald contribution = -178.83006599 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbLiCl2.save init_run : 7.07s CPU 7.20s WALL ( 1 calls) electrons : 161.91s CPU 163.22s WALL ( 1 calls) Called by init_run: wfcinit : 6.55s CPU 6.60s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 138.20s CPU 139.30s WALL ( 9 calls) sum_band : 22.44s CPU 22.60s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.16s CPU 0.15s WALL ( 9 calls) newd : 1.08s CPU 1.12s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.41s WALL ( 494 calls) cegterg : 132.91s CPU 133.87s WALL ( 234 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.58s WALL ( 234 calls) addusdens : 0.78s CPU 0.79s WALL ( 9 calls) Called by *egterg: h_psi : 107.84s CPU 108.76s WALL ( 1133 calls) s_psi : 3.02s CPU 3.02s WALL ( 1133 calls) g_psi : 0.12s CPU 0.11s WALL ( 873 calls) cdiaghg : 18.35s CPU 18.38s WALL ( 1081 calls) cegterg:over : 3.51s CPU 3.45s WALL ( 873 calls) cegterg:upda : 2.82s CPU 2.82s WALL ( 873 calls) cegterg:last : 0.85s CPU 0.91s WALL ( 234 calls) cdiaghg:chol : 0.66s CPU 0.67s WALL ( 1081 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 1081 calls) cdiaghg:para : 1.17s CPU 1.15s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 101.02s CPU 101.90s WALL ( 1133 calls) h_psi:vnl : 6.70s CPU 6.68s WALL ( 1133 calls) add_vuspsi : 3.29s CPU 3.31s WALL ( 1133 calls) General routines calbec : 4.46s CPU 4.47s WALL ( 1367 calls) fft : 0.22s CPU 0.24s WALL ( 173 calls) fftw : 113.95s CPU 115.00s WALL ( 192436 calls) Parallel routines fft_scatter : 52.76s CPU 53.38s WALL ( 192609 calls) PWSCF : 2m59.66s CPU 3m 3.86s WALL This run was terminated on: 6:31:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=