Program PWSCF v.5.4.0 starts on 24Mar2017 at 9:59:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 11 2728 2728 387 Max 45 45 12 2735 2735 396 Sum 3101 3101 857 196799 196799 28267 bravais-lattice index = 14 lattice parameter (alat) = 9.1784 a.u. unit-cell volume = 1394.4235 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 9.178399 celldm(2)= 1.122854 celldm(3)= 1.682808 celldm(4)= 0.298491 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 1.122854 0.000000 ) a(3) = ( 0.000000 0.502303 1.606093 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.890588 -0.278530 ) b(3) = ( 0.000000 0.000000 0.622629 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [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 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2075430), wk = 0.0333333 k( 3) = ( 0.0000000 0.2226470 -0.0696325), wk = 0.0333333 k( 4) = ( 0.0000000 0.2226470 0.1379104), wk = 0.0333333 k( 5) = ( 0.0000000 0.2226470 -0.2771755), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4452940 0.1392651), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4452940 0.3468080), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2075430), wk = 0.0666667 k( 10) = ( 0.2000000 0.2226470 -0.0696325), wk = 0.0666667 k( 11) = ( 0.2000000 0.2226470 0.1379104), wk = 0.0666667 k( 12) = ( 0.2000000 0.2226470 -0.2771755), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4452940 0.1392651), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4452940 0.3468080), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2075430), wk = 0.0666667 k( 17) = ( 0.4000000 0.2226470 -0.0696325), wk = 0.0666667 k( 18) = ( 0.4000000 0.2226470 0.1379104), wk = 0.0666667 k( 19) = ( 0.4000000 0.2226470 -0.2771755), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4452940 0.1392651), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4452940 0.3468080), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 196799 G-vectors FFT dimensions: ( 60, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 718, 106) NL pseudopotentials 1.49 Mb ( 359, 272) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2735) G-vector shells 0.02 Mb ( 2713) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.65 Mb ( 718, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.88 Mb ( 272, 2, 106) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.98145, renormalised to 88.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 31.6 secs total energy = -429.30139940 Ry Harris-Foulkes estimate = -432.04991220 Ry estimated scf accuracy < 3.84141613 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-03, avg # of iterations = 3.8 total cpu time spent up to now is 51.8 secs total energy = -430.23717365 Ry Harris-Foulkes estimate = -431.99720218 Ry estimated scf accuracy < 3.54992313 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-03, avg # of iterations = 2.9 total cpu time spent up to now is 66.1 secs total energy = -430.45195190 Ry Harris-Foulkes estimate = -430.62100521 Ry estimated scf accuracy < 0.33119159 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 4.5 total cpu time spent up to now is 90.6 secs total energy = -430.96587771 Ry Harris-Foulkes estimate = -431.12976230 Ry estimated scf accuracy < 0.49747758 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 102.7 secs total energy = -430.91744935 Ry Harris-Foulkes estimate = -430.98201692 Ry estimated scf accuracy < 0.18204478 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 3.0 total cpu time spent up to now is 124.0 secs total energy = -430.98080097 Ry Harris-Foulkes estimate = -430.98122263 Ry estimated scf accuracy < 0.00115969 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 5.1 total cpu time spent up to now is 150.3 secs total energy = -430.98084066 Ry Harris-Foulkes estimate = -430.98381947 Ry estimated scf accuracy < 0.00811423 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 6.3 total cpu time spent up to now is 176.9 secs total energy = -430.98137886 Ry Harris-Foulkes estimate = -430.98163342 Ry estimated scf accuracy < 0.00071248 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-07, avg # of iterations = 1.9 total cpu time spent up to now is 189.5 secs total energy = -430.98133979 Ry Harris-Foulkes estimate = -430.98141642 Ry estimated scf accuracy < 0.00021116 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 3.0 total cpu time spent up to now is 207.4 secs total energy = -430.98143627 Ry Harris-Foulkes estimate = -430.98143953 Ry estimated scf accuracy < 0.00001703 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.8 total cpu time spent up to now is 224.2 secs total energy = -430.98143261 Ry Harris-Foulkes estimate = -430.98143712 Ry estimated scf accuracy < 0.00000979 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 241.4 secs total energy = -430.98143569 Ry Harris-Foulkes estimate = -430.98143588 Ry estimated scf accuracy < 0.00000074 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 2.7 total cpu time spent up to now is 255.0 secs total energy = -430.98143560 Ry Harris-Foulkes estimate = -430.98143575 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-10, avg # of iterations = 3.1 total cpu time spent up to now is 272.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24553 PWs) bands (ev): -41.0239 -41.0239 -41.0184 -41.0184 -40.8893 -40.8893 -40.8825 -40.8825 -21.6303 -21.6303 -21.5918 -21.5918 -18.3887 -18.3887 -18.0524 -18.0524 -17.4207 -17.4207 -17.4011 -17.4011 -17.2190 -17.2190 -17.1926 -17.1926 -17.1604 -17.1604 -17.0719 -17.0719 -7.1430 -7.1430 -7.0078 -7.0078 -6.3155 -6.3155 -6.0702 -6.0702 -4.8337 -4.8337 -4.8039 -4.8039 -4.6503 -4.6503 -4.5470 -4.5470 -4.4875 -4.4875 -4.3420 -4.3420 -2.7874 -2.7874 -2.1007 -2.1007 -1.7000 -1.7000 -1.6268 -1.6268 -1.5378 -1.5378 -1.4096 -1.4096 -1.2171 -1.2171 -1.0963 -1.0963 -1.0179 -1.0179 -0.7808 -0.7808 -0.6198 -0.6198 -0.5973 -0.5973 -0.2503 -0.2503 -0.0665 -0.0665 0.4465 0.4465 0.7954 0.7954 0.8738 0.8738 0.9159 0.9159 1.0666 1.0666 1.2000 1.2000 7.0537 7.0537 9.1811 9.1811 10.1635 10.1635 10.4141 10.4141 10.5812 10.5812 10.7797 10.7797 10.8108 10.8108 10.8720 10.8720 11.0809 11.0809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2075 ( 24650 PWs) bands (ev): -41.0240 -41.0240 -41.0184 -41.0184 -40.8893 -40.8893 -40.8825 -40.8825 -21.6242 -21.6242 -21.5981 -21.5981 -18.3893 -18.3893 -18.0520 -18.0520 -17.4181 -17.4177 -17.4037 -17.4034 -17.2200 -17.2197 -17.1952 -17.1939 -17.1381 -17.1366 -17.0926 -17.0920 -7.1426 -7.1425 -6.9920 -6.9919 -6.3386 -6.3384 -6.0753 -6.0753 -4.8417 -4.8384 -4.8152 -4.8120 -4.6535 -4.6511 -4.5429 -4.5422 -4.4646 -4.4621 -4.3463 -4.3449 -2.7927 -2.7925 -2.0893 -2.0892 -1.6781 -1.6773 -1.6370 -1.6356 -1.4836 -1.4804 -1.3977 -1.3943 -1.2527 -1.2478 -1.0049 -1.0003 -0.9457 -0.9385 -0.8185 -0.8142 -0.7529 -0.7486 -0.6771 -0.6733 -0.2572 -0.2567 -0.0876 -0.0872 0.5315 0.5318 0.7266 0.7301 0.8924 0.8973 0.9325 0.9394 1.0717 1.0724 1.1580 1.1606 7.4420 7.4422 8.4752 8.4760 10.3333 10.3383 10.4047 10.4131 10.5511 10.5603 10.7735 10.7815 10.9409 10.9454 10.9565 10.9572 11.0999 11.1047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226-0.0696 ( 24595 PWs) bands (ev): -41.0238 -41.0238 -41.0185 -41.0185 -40.8893 -40.8893 -40.8825 -40.8825 -21.6228 -21.6228 -21.5957 -21.5957 -18.3916 -18.3916 -18.0551 -18.0551 -17.4202 -17.4186 -17.4033 -17.4024 -17.2223 -17.2216 -17.2047 -17.2016 -17.1520 -17.1494 -17.0769 -17.0764 -7.1115 -7.1114 -6.9442 -6.9440 -6.3780 -6.3775 -6.0619 -6.0616 -4.8371 -4.8354 -4.7915 -4.7907 -4.6721 -4.6692 -4.4963 -4.4957 -4.4609 -4.4594 -4.3085 -4.3079 -2.7549 -2.7544 -2.0912 -2.0899 -1.7704 -1.7681 -1.6421 -1.6400 -1.4898 -1.4881 -1.3993 -1.3977 -1.2227 -1.2151 -1.1822 -1.1742 -0.9682 -0.9630 -0.9085 -0.9030 -0.7104 -0.6928 -0.6300 -0.6121 -0.2532 -0.2512 -0.0836 -0.0830 0.4563 0.4572 0.8122 0.8172 0.8493 0.8527 0.9307 0.9393 1.0444 1.0496 1.1667 1.1678 7.5313 7.5315 9.3233 9.3262 9.9405 9.9428 10.3150 10.3275 10.3943 10.4015 10.5631 10.5668 10.7789 10.7835 10.8001 10.8128 11.0151 11.0255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226 0.1379 ( 24625 PWs) bands (ev): -41.0238 -41.0238 -41.0185 -41.0185 -40.8893 -40.8893 -40.8825 -40.8825 -21.6225 -21.6225 -21.5960 -21.5960 -18.3922 -18.3922 -18.0546 -18.0546 -17.4206 -17.4192 -17.4030 -17.4022 -17.2236 -17.2230 -17.2077 -17.2051 -17.1389 -17.1364 -17.0851 -17.0843 -7.1094 -7.1093 -6.9337 -6.9335 -6.3947 -6.3944 -6.0680 -6.0679 -4.8438 -4.8416 -4.7962 -4.7936 -4.5964 -4.5927 -4.5671 -4.5639 -4.4360 -4.4345 -4.3309 -4.3278 -2.7471 -2.7468 -2.0957 -2.0945 -1.6608 -1.6597 -1.6171 -1.6155 -1.5657 -1.5651 -1.4556 -1.4536 -1.2239 -1.2233 -1.1196 -1.1182 -0.9506 -0.9422 -0.9248 -0.9205 -0.7190 -0.7033 -0.6792 -0.6640 -0.2457 -0.2435 -0.0810 -0.0806 0.5031 0.5050 0.6768 0.6820 0.8782 0.8789 0.9551 0.9556 1.0674 1.0724 1.1743 1.1778 7.6699 7.6702 8.9662 8.9684 10.1398 10.1467 10.2736 10.2846 10.4468 10.4498 10.5353 10.5508 10.6703 10.6812 11.0642 11.0738 11.1314 11.1377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2226-0.2772 ( 24584 PWs) bands (ev): -41.0238 -41.0238 -41.0185 -41.0185 -40.8893 -40.8893 -40.8825 -40.8825 -21.6160 -21.6160 -21.6026 -21.6026 -18.3926 -18.3926 -18.0543 -18.0543 -17.4176 -17.4163 -17.4052 -17.4044 -17.2238 -17.2232 -17.2018 -17.2010 -17.1311 -17.1297 -17.0980 -17.0967 -7.0535 -7.0533 -6.9983 -6.9983 -6.3804 -6.3801 -6.0758 -6.0756 -4.8444 -4.8428 -4.8007 -4.7986 -4.6632 -4.6595 -4.4954 -4.4892 -4.4575 -4.4569 -4.3039 -4.3013 -2.7376 -2.7375 -2.0875 -2.0864 -1.7290 -1.7275 -1.6298 -1.6283 -1.4600 -1.4582 -1.3894 -1.3867 -1.2711 -1.2699 -1.1825 -1.1820 -0.9865 -0.9815 -0.8437 -0.8327 -0.7653 -0.7549 -0.6953 -0.6813 -0.2459 -0.2430 -0.0981 -0.0974 0.5334 0.5346 0.6885 0.6894 0.8720 0.8750 0.9793 0.9818 1.0679 1.0706 1.1379 1.1412 7.9836 7.9843 8.5539 8.5544 10.0281 10.0317 10.2734 10.2853 10.4450 10.4532 10.6003 10.6029 10.7514 10.7601 11.0506 11.0547 11.1574 11.1672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4453 0.1393 ( 24586 PWs) bands (ev): -41.0237 -41.0237 -41.0186 -41.0186 -40.8893 -40.8893 -40.8825 -40.8825 -21.6078 -21.6078 -21.6071 -21.6071 -18.3945 -18.3945 -18.0579 -18.0579 -17.4177 -17.4177 -17.4050 -17.4050 -17.2257 -17.2257 -17.2093 -17.2093 -17.1439 -17.1439 -17.0820 -17.0820 -7.0770 -7.0770 -6.8664 -6.8664 -6.4565 -6.4565 -6.0551 -6.0551 -4.8419 -4.8419 -4.7901 -4.7901 -4.6783 -4.6783 -4.4514 -4.4514 -4.4042 -4.4042 -4.2857 -4.2857 -2.6955 -2.6955 -2.1023 -2.1023 -1.7678 -1.7678 -1.6743 -1.6743 -1.4925 -1.4925 -1.4072 -1.4072 -1.3594 -1.3594 -1.1691 -1.1691 -0.9551 -0.9551 -0.9069 -0.9069 -0.7755 -0.7755 -0.7061 -0.7061 -0.2286 -0.2286 -0.1003 -0.1003 0.4784 0.4784 0.7929 0.7929 0.8308 0.8308 0.9703 0.9703 1.0767 1.0767 1.1079 1.1079 8.2643 8.2643 9.2970 9.2970 9.6866 9.6866 10.0011 10.0011 10.2289 10.2289 10.4549 10.4549 10.7281 10.7281 10.8289 10.8290 10.9949 10.9949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4453 0.3468 ( 24622 PWs) bands (ev): -41.0237 -41.0237 -41.0186 -41.0186 -40.8893 -40.8893 -40.8825 -40.8825 -21.6143 -21.6143 -21.6005 -21.6005 -18.3955 -18.3955 -18.0570 -18.0570 -17.4194 -17.4191 -17.4037 -17.4034 -17.2276 -17.2269 -17.2117 -17.2112 -17.1350 -17.1326 -17.0888 -17.0874 -7.0306 -7.0305 -6.9204 -6.9203 -6.4455 -6.4454 -6.0688 -6.0687 -4.8523 -4.8511 -4.7850 -4.7824 -4.6338 -4.6323 -4.5074 -4.5035 -4.3831 -4.3807 -4.2963 -4.2939 -2.6817 -2.6815 -2.1018 -2.1015 -1.7385 -1.7380 -1.6214 -1.6204 -1.4708 -1.4690 -1.4631 -1.4614 -1.3632 -1.3624 -1.2856 -1.2821 -0.9395 -0.9232 -0.8520 -0.8369 -0.7951 -0.7809 -0.7095 -0.6967 -0.2266 -0.2263 -0.0918 -0.0917 0.4999 0.5034 0.6437 0.6480 0.8510 0.8534 0.9774 0.9777 1.1052 1.1066 1.1471 1.1480 8.4052 8.4058 9.0123 9.0135 9.6398 9.6427 10.0628 10.0694 10.3757 10.3873 10.4989 10.5034 10.6506 10.6627 10.7666 10.7795 11.1718 11.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 24654 PWs) bands (ev): -41.0234 -41.0234 -41.0189 -41.0189 -40.8886 -40.8886 -40.8831 -40.8831 -21.6189 -21.6189 -21.5877 -21.5877 -18.3588 -18.3587 -18.0877 -18.0877 -17.4313 -17.4312 -17.4146 -17.4141 -17.2286 -17.2277 -17.2049 -17.2048 -17.1525 -17.1521 -17.0808 -17.0807 -7.0935 -7.0935 -6.9755 -6.9754 -6.3018 -6.3015 -6.1192 -6.1189 -4.6885 -4.6855 -4.6775 -4.6764 -4.6390 -4.6358 -4.5608 -4.5543 -4.4834 -4.4785 -4.3528 -4.3465 -2.7436 -2.7434 -2.2191 -2.2188 -1.8234 -1.8185 -1.6882 -1.6881 -1.5506 -1.5501 -1.4144 -1.4103 -1.1989 -1.1941 -1.1135 -1.1129 -0.9897 -0.9866 -0.8649 -0.8648 -0.8078 -0.8025 -0.6614 -0.6541 -0.2402 -0.2387 -0.1020 -0.1017 0.5628 0.5650 0.8485 0.8515 0.8862 0.8940 0.9517 0.9605 1.0830 1.0838 1.1920 1.1921 7.4403 7.4404 9.2679 9.2686 10.1629 10.1689 10.1958 10.2009 10.4503 10.4538 10.5361 10.5424 10.8047 10.8149 10.9120 10.9184 11.2126 11.2153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2075 ( 24613 PWs) bands (ev): -41.0234 -41.0234 -41.0189 -41.0189 -40.8886 -40.8886 -40.8831 -40.8831 -21.6140 -21.6140 -21.5927 -21.5927 -18.3595 -18.3595 -18.0873 -18.0873 -17.4300 -17.4297 -17.4162 -17.4156 -17.2296 -17.2282 -17.2065 -17.2055 -17.1339 -17.1330 -17.0971 -17.0966 -7.0991 -7.0990 -6.9616 -6.9616 -6.3195 -6.3192 -6.1227 -6.1225 -4.7188 -4.7162 -4.6957 -4.6932 -4.6139 -4.6101 -4.5260 -4.5257 -4.4635 -4.4595 -4.3648 -4.3618 -2.7562 -2.7559 -2.2112 -2.2106 -1.7355 -1.7335 -1.6474 -1.6463 -1.5261 -1.5249 -1.4594 -1.4575 -1.2808 -1.2768 -1.1166 -1.1135 -0.9426 -0.9358 -0.9026 -0.8886 -0.8081 -0.7987 -0.7185 -0.7119 -0.2529 -0.2517 -0.1134 -0.1132 0.6364 0.6385 0.7897 0.7945 0.9299 0.9315 0.9507 0.9574 1.0891 1.0901 1.1528 1.1546 7.7882 7.7885 8.7008 8.7016 10.0709 10.0820 10.4230 10.4352 10.5370 10.5404 10.6792 10.6847 10.7573 10.7695 10.9091 10.9127 11.1743 11.1846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2226-0.0696 ( 24598 PWs) bands (ev): -41.0233 -41.0233 -41.0190 -41.0190 -40.8886 -40.8886 -40.8831 -40.8831 -21.6126 -21.6126 -21.5905 -21.5905 -18.3607 -18.3607 -18.0889 -18.0888 -17.4317 -17.4307 -17.4170 -17.4165 -17.2314 -17.2304 -17.2150 -17.2131 -17.1464 -17.1449 -17.0849 -17.0845 -7.0614 -7.0613 -6.9145 -6.9144 -6.3593 -6.3588 -6.1127 -6.1124 -4.6996 -4.6915 -4.6758 -4.6720 -4.6550 -4.6475 -4.5157 -4.5136 -4.4509 -4.4458 -4.3174 -4.3137 -2.7104 -2.7099 -2.1960 -2.1951 -1.8270 -1.8234 -1.6381 -1.6371 -1.5390 -1.5366 -1.4125 -1.4095 -1.2642 -1.2539 -1.1889 -1.1826 -1.0400 -1.0368 -0.9473 -0.9376 -0.8409 -0.8344 -0.7245 -0.7169 -0.2353 -0.2337 -0.0862 -0.0849 0.5639 0.5671 0.8504 0.8547 0.9026 0.9083 0.9513 0.9561 1.0588 1.0624 1.1556 1.1571 7.8633 7.8636 9.3649 9.3680 9.9615 9.9661 10.0570 10.0647 10.3001 10.3142 10.5612 10.5753 10.7886 10.7950 10.8281 10.8331 11.1518 11.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2226 0.1379 ( 24620 PWs) bands (ev): -41.0233 -41.0233 -41.0190 -41.0190 -40.8886 -40.8886 -40.8831 -40.8831 -21.6123 -21.6123 -21.5908 -21.5908 -18.3613 -18.3613 -18.0884 -18.0884 -17.4323 -17.4314 -17.4162 -17.4158 -17.2327 -17.2313 -17.2175 -17.2154 -17.1361 -17.1344 -17.0918 -17.0911 -7.0632 -7.0631 -6.9051 -6.9050 -6.3716 -6.3713 -6.1176 -6.1174 -4.7210 -4.7187 -4.6722 -4.6706 -4.5900 -4.5846 -4.5538 -4.5501 -4.4253 -4.4212 -4.3365 -4.3326 -2.7110 -2.7106 -2.1973 -2.1963 -1.7532 -1.7499 -1.6854 -1.6846 -1.5353 -1.5339 -1.4794 -1.4766 -1.2111 -1.2067 -1.1743 -1.1719 -1.0594 -1.0564 -0.9516 -0.9436 -0.8278 -0.8237 -0.7329 -0.7298 -0.2341 -0.2326 -0.0844 -0.0833 0.6087 0.6113 0.7446 0.7509 0.9028 0.9077 0.9729 0.9738 1.0832 1.0880 1.1628 1.1655 7.9834 7.9837 9.1340 9.1364 9.8334 9.8418 10.2326 10.2457 10.3964 10.4015 10.5860 10.5941 10.6731 10.6864 11.0195 11.0238 11.1045 11.1098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2226-0.2772 ( 24607 PWs) bands (ev): -41.0233 -41.0233 -41.0190 -41.0190 -40.8886 -40.8886 -40.8831 -40.8831 -21.6070 -21.6070 -21.5962 -21.5962 -18.3616 -18.3616 -18.0883 -18.0883 -17.4304 -17.4296 -17.4181 -17.4177 -17.2324 -17.2312 -17.2142 -17.2133 -17.1285 -17.1276 -17.1017 -17.1007 -7.0144 -7.0142 -6.9639 -6.9638 -6.3593 -6.3589 -6.1230 -6.1227 -4.7327 -4.7306 -4.6837 -4.6812 -4.6138 -4.6133 -4.5006 -4.4929 -4.4423 -4.4365 -4.3230 -4.3205 -2.6962 -2.6961 -2.1902 -2.1891 -1.7362 -1.7348 -1.6682 -1.6655 -1.5388 -1.5374 -1.4528 -1.4510 -1.2837 -1.2793 -1.1928 -1.1911 -1.0688 -1.0654 -0.9119 -0.9023 -0.8417 -0.8389 -0.7551 -0.7493 -0.2340 -0.2322 -0.0965 -0.0954 0.6275 0.6316 0.7644 0.7659 0.9078 0.9135 0.9788 0.9808 1.0844 1.0859 1.1345 1.1373 8.2796 8.2802 8.7523 8.7528 9.8741 9.8817 10.2622 10.2744 10.4499 10.4627 10.5912 10.6027 10.6799 10.6874 10.8474 10.8561 11.1086 11.1149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4453 0.1393 ( 24578 PWs) bands (ev): -41.0232 -41.0232 -41.0190 -41.0190 -40.8886 -40.8886 -40.8831 -40.8831 -21.6001 -21.6001 -21.5995 -21.5995 -18.3627 -18.3627 -18.0900 -18.0900 -17.4304 -17.4304 -17.4199 -17.4198 -17.2342 -17.2336 -17.2215 -17.2213 -17.1403 -17.1399 -17.0892 -17.0890 -7.0268 -7.0268 -6.8419 -6.8418 -6.4298 -6.4297 -6.1080 -6.1078 -4.7008 -4.7006 -4.6887 -4.6863 -4.6550 -4.6533 -4.4848 -4.4820 -4.3883 -4.3855 -4.2888 -4.2872 -2.6521 -2.6518 -2.1820 -2.1815 -1.7654 -1.7653 -1.6768 -1.6765 -1.5221 -1.5212 -1.4519 -1.4500 -1.3865 -1.3847 -1.1910 -1.1905 -1.0487 -1.0471 -1.0195 -1.0165 -0.8465 -0.8434 -0.8309 -0.8301 -0.2005 -0.2004 -0.0850 -0.0831 0.5671 0.5719 0.8491 0.8510 0.8786 0.8838 0.9693 0.9738 1.0847 1.0850 1.1035 1.1051 8.5086 8.5093 9.4402 9.4419 9.5848 9.5891 9.9682 9.9713 10.2518 10.2551 10.3473 10.3538 10.6975 10.7065 10.8058 10.8211 10.9487 10.9578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4453 0.3468 ( 24603 PWs) bands (ev): -41.0232 -41.0232 -41.0191 -41.0191 -40.8886 -40.8886 -40.8831 -40.8831 -21.6054 -21.6054 -21.5941 -21.5941 -18.3635 -18.3635 -18.0894 -18.0894 -17.4321 -17.4317 -17.4181 -17.4179 -17.2353 -17.2342 -17.2237 -17.2232 -17.1327 -17.1311 -17.0950 -17.0939 -6.9874 -6.9873 -6.8899 -6.8898 -6.4195 -6.4192 -6.1186 -6.1184 -4.7374 -4.7344 -4.6674 -4.6647 -4.6063 -4.6028 -4.5140 -4.5097 -4.3771 -4.3712 -4.2992 -4.2957 -2.6399 -2.6396 -2.1835 -2.1831 -1.7733 -1.7727 -1.6646 -1.6628 -1.5510 -1.5470 -1.5080 -1.5062 -1.3274 -1.3240 -1.2553 -1.2502 -1.0479 -1.0376 -0.9341 -0.9234 -0.8869 -0.8795 -0.8096 -0.7996 -0.2017 -0.2014 -0.0784 -0.0767 0.5966 0.6011 0.7280 0.7321 0.8811 0.8864 0.9833 0.9855 1.1054 1.1082 1.1380 1.1392 8.6357 8.6363 9.1638 9.1659 9.5364 9.5398 10.1046 10.1103 10.2536 10.2715 10.4864 10.4968 10.6087 10.6201 10.8475 10.8565 11.0709 11.0837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 24634 PWs) bands (ev): -41.0220 -41.0220 -41.0203 -41.0203 -40.8869 -40.8869 -40.8848 -40.8848 -21.5967 -21.5967 -21.5846 -21.5846 -18.2792 -18.2791 -18.1763 -18.1763 -17.4477 -17.4474 -17.4411 -17.4407 -17.2364 -17.2358 -17.2264 -17.2264 -17.1308 -17.1308 -17.1036 -17.1035 -6.9944 -6.9944 -6.9445 -6.9445 -6.2726 -6.2722 -6.2121 -6.2116 -4.6287 -4.6193 -4.6021 -4.5925 -4.4655 -4.4581 -4.4186 -4.4101 -4.3887 -4.3884 -4.3566 -4.3536 -2.6268 -2.6265 -2.4371 -2.4370 -1.8960 -1.8929 -1.8105 -1.8093 -1.7274 -1.7270 -1.5381 -1.5379 -1.2688 -1.2657 -1.2121 -1.2109 -1.0237 -1.0143 -0.8963 -0.8961 -0.8859 -0.8830 -0.7838 -0.7702 -0.2076 -0.2060 -0.1545 -0.1538 0.7866 0.7895 0.9006 0.9034 0.9484 0.9508 0.9949 0.9975 1.1250 1.1262 1.1659 1.1663 8.3642 8.3645 9.3032 9.3035 9.7497 9.7557 10.1164 10.1271 10.3011 10.3053 10.4665 10.4728 10.8352 10.8375 10.8791 10.8840 11.1318 11.1363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2075 ( 24622 PWs) bands (ev): -41.0220 -41.0220 -41.0203 -41.0203 -40.8869 -40.8869 -40.8848 -40.8848 -21.5947 -21.5947 -21.5865 -21.5865 -18.2798 -18.2798 -18.1764 -18.1764 -17.4482 -17.4479 -17.4416 -17.4410 -17.2374 -17.2361 -17.2272 -17.2262 -17.1229 -17.1226 -17.1088 -17.1085 -7.0083 -7.0082 -6.9454 -6.9454 -6.2729 -6.2725 -6.2073 -6.2070 -4.6140 -4.6133 -4.5900 -4.5868 -4.4727 -4.4691 -4.4268 -4.4224 -4.3671 -4.3645 -4.3544 -4.3516 -2.6451 -2.6448 -2.4516 -2.4514 -1.8426 -1.8400 -1.7982 -1.7969 -1.6471 -1.6449 -1.5596 -1.5580 -1.3380 -1.3348 -1.2951 -1.2945 -0.9519 -0.9464 -0.8999 -0.8917 -0.8855 -0.8733 -0.8161 -0.8038 -0.2229 -0.2209 -0.1644 -0.1632 0.8236 0.8267 0.8846 0.8885 0.9587 0.9616 0.9916 0.9957 1.1276 1.1290 1.1491 1.1494 8.6529 8.6533 9.2964 9.2969 9.6160 9.6187 9.9926 9.9946 10.4111 10.4225 10.5629 10.5728 10.6820 10.6914 10.7957 10.8082 10.9478 10.9529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2226-0.0696 ( 24631 PWs) bands (ev): -41.0220 -41.0220 -41.0203 -41.0203 -40.8869 -40.8869 -40.8848 -40.8848 -21.5933 -21.5933 -21.5847 -21.5847 -18.2791 -18.2791 -18.1756 -18.1755 -17.4499 -17.4495 -17.4441 -17.4437 -17.2406 -17.2400 -17.2334 -17.2328 -17.1291 -17.1286 -17.1052 -17.1050 -6.9578 -6.9577 -6.8945 -6.8945 -6.3090 -6.3086 -6.2196 -6.2193 -4.6385 -4.6366 -4.5824 -4.5804 -4.4696 -4.4642 -4.4334 -4.4269 -4.3420 -4.3373 -4.3135 -4.3094 -2.5948 -2.5942 -2.4133 -2.4128 -1.8411 -1.8391 -1.7269 -1.7258 -1.6670 -1.6651 -1.5357 -1.5342 -1.3699 -1.3638 -1.3238 -1.3183 -1.0905 -1.0807 -0.9843 -0.9766 -0.9343 -0.9286 -0.8624 -0.8588 -0.1780 -0.1770 -0.1131 -0.1118 0.7729 0.7787 0.8861 0.8912 0.9687 0.9735 0.9974 1.0015 1.0945 1.0959 1.1313 1.1331 8.6601 8.6609 9.3855 9.3885 9.7641 9.7682 9.9926 9.9977 10.2411 10.2582 10.4801 10.4880 10.6509 10.6608 10.7599 10.7653 10.9748 10.9813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2226 0.1379 ( 24612 PWs) bands (ev): -41.0220 -41.0220 -41.0203 -41.0203 -40.8869 -40.8869 -40.8848 -40.8848 -21.5931 -21.5931 -21.5848 -21.5848 -18.2796 -18.2795 -18.1755 -18.1755 -17.4503 -17.4500 -17.4430 -17.4428 -17.2417 -17.2406 -17.2344 -17.2333 -17.1251 -17.1246 -17.1078 -17.1075 -6.9650 -6.9649 -6.8943 -6.8942 -6.3090 -6.3086 -6.2183 -6.2180 -4.6324 -4.6255 -4.6160 -4.6091 -4.4342 -4.4271 -4.4110 -4.4029 -4.3460 -4.3418 -4.3203 -4.3175 -2.6050 -2.6047 -2.4239 -2.4234 -1.8504 -1.8496 -1.7927 -1.7916 -1.6465 -1.6442 -1.5775 -1.5739 -1.3345 -1.3300 -1.2558 -1.2534 -1.0765 -1.0700 -1.0353 -1.0270 -0.9015 -0.8977 -0.8440 -0.8422 -0.1815 -0.1807 -0.1144 -0.1135 0.7958 0.7981 0.8493 0.8550 0.9506 0.9569 0.9940 0.9952 1.1129 1.1167 1.1392 1.1404 8.7474 8.7480 9.4228 9.4264 9.6301 9.6334 10.1218 10.1343 10.2827 10.2929 10.4571 10.4647 10.5979 10.6085 10.7528 10.7562 10.9941 10.9998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2226-0.2772 ( 24627 PWs) bands (ev): -41.0220 -41.0220 -41.0203 -41.0203 -40.8869 -40.8869 -40.8848 -40.8848 -21.5911 -21.5911 -21.5869 -21.5869 -18.2797 -18.2796 -18.1756 -18.1755 -17.4504 -17.4501 -17.4445 -17.4441 -17.2411 -17.2399 -17.2340 -17.2331 -17.1210 -17.1208 -17.1108 -17.1104 -6.9466 -6.9465 -6.9232 -6.9231 -6.3021 -6.3017 -6.2178 -6.2174 -4.6340 -4.6298 -4.5831 -4.5809 -4.4673 -4.4603 -4.4229 -4.4192 -4.3289 -4.3259 -4.3197 -4.3168 -2.5937 -2.5934 -2.4105 -2.4100 -1.8132 -1.8120 -1.7288 -1.7263 -1.6711 -1.6687 -1.5746 -1.5716 -1.4285 -1.4213 -1.2900 -1.2857 -1.0530 -1.0477 -0.9969 -0.9924 -0.9222 -0.9185 -0.8700 -0.8671 -0.1845 -0.1835 -0.1221 -0.1209 0.7989 0.8054 0.8682 0.8712 0.9562 0.9594 0.9924 0.9940 1.1145 1.1158 1.1294 1.1314 9.0385 9.0391 9.2747 9.2758 9.6792 9.6848 9.9532 9.9541 10.3062 10.3147 10.4523 10.4559 10.6032 10.6093 10.6730 10.6806 10.8630 10.8718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4453 0.1393 ( 24602 PWs) bands (ev): -41.0219 -41.0219 -41.0203 -41.0203 -40.8869 -40.8869 -40.8848 -40.8848 -21.5874 -21.5874 -21.5872 -21.5872 -18.2791 -18.2791 -18.1747 -18.1747 -17.4515 -17.4515 -17.4476 -17.4475 -17.2446 -17.2440 -17.2398 -17.2396 -17.1271 -17.1266 -17.1071 -17.1067 -6.9196 -6.9196 -6.8403 -6.8403 -6.3497 -6.3494 -6.2290 -6.2287 -4.6462 -4.6446 -4.5728 -4.5727 -4.4687 -4.4661 -4.4502 -4.4501 -4.2844 -4.2817 -4.2660 -4.2636 -2.5502 -2.5498 -2.3900 -2.3896 -1.7199 -1.7184 -1.6922 -1.6914 -1.6042 -1.6023 -1.5645 -1.5644 -1.4470 -1.4437 -1.4041 -1.4022 -1.1503 -1.1432 -1.1367 -1.1347 -0.9628 -0.9623 -0.9581 -0.9506 -0.1335 -0.1325 -0.0834 -0.0813 0.7508 0.7587 0.8687 0.8758 0.9634 0.9717 0.9956 1.0046 1.1026 1.1032 1.1048 1.1052 9.1153 9.1162 9.5601 9.5620 9.6215 9.6262 9.8579 9.8579 10.2716 10.2794 10.2868 10.2898 10.6105 10.6119 10.6219 10.6298 10.8090 10.8239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4453 0.3468 ( 24629 PWs) bands (ev): -41.0219 -41.0219 -41.0203 -41.0203 -40.8869 -40.8869 -40.8848 -40.8848 -21.5895 -21.5895 -21.5852 -21.5852 -18.2795 -18.2794 -18.1747 -18.1746 -17.4524 -17.4520 -17.4462 -17.4459 -17.2450 -17.2439 -17.2412 -17.2406 -17.1238 -17.1234 -17.1093 -17.1088 -6.9060 -6.9059 -6.8635 -6.8635 -6.3427 -6.3424 -6.2302 -6.2299 -4.6520 -4.6458 -4.6064 -4.6004 -4.4293 -4.4256 -4.4124 -4.4115 -4.2988 -4.2959 -4.2736 -4.2718 -2.5483 -2.5480 -2.3906 -2.3904 -1.7841 -1.7826 -1.7360 -1.7339 -1.6546 -1.6536 -1.6271 -1.6230 -1.3904 -1.3868 -1.2851 -1.2803 -1.1799 -1.1699 -1.1471 -1.1419 -0.9335 -0.9268 -0.9073 -0.9047 -0.1390 -0.1381 -0.0824 -0.0805 0.7762 0.7815 0.8430 0.8457 0.9481 0.9554 0.9908 0.9960 1.1009 1.1037 1.1170 1.1181 9.1640 9.1649 9.3520 9.3551 9.6909 9.6934 10.0290 10.0319 10.2991 10.3152 10.3434 10.3501 10.5736 10.5869 10.7307 10.7343 10.8367 10.8455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7058 ev ! total energy = -430.98143569 Ry Harris-Foulkes estimate = -430.98143569 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.98694379 Ry hartree contribution = 161.27866704 Ry xc contribution = -104.09079848 Ry ewald contribution = -234.18236046 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Li2H2SO5.save init_run : 13.00s CPU 7.18s WALL ( 1 calls) electrons : 390.86s CPU 263.47s WALL ( 1 calls) Called by init_run: wfcinit : 11.61s CPU 6.25s WALL ( 1 calls) potinit : 0.22s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 325.13s CPU 228.98s WALL ( 14 calls) sum_band : 61.81s CPU 32.18s WALL ( 14 calls) v_of_rho : 0.38s CPU 0.19s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.34s CPU 0.18s WALL ( 15 calls) newd : 3.28s CPU 1.96s WALL ( 15 calls) mix_rho : 0.31s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.14s CPU 0.64s WALL ( 609 calls) cegterg : 314.96s CPU 223.67s WALL ( 294 calls) Called by sum_band: sum_band:bec : 4.02s CPU 2.04s WALL ( 294 calls) addusdens : 1.50s CPU 0.99s WALL ( 14 calls) Called by *egterg: h_psi : 227.49s CPU 146.42s WALL ( 1312 calls) s_psi : 12.79s CPU 9.16s WALL ( 1312 calls) g_psi : 0.31s CPU 0.27s WALL ( 997 calls) cdiaghg : 46.20s CPU 42.75s WALL ( 1291 calls) cegterg:over : 10.61s CPU 10.63s WALL ( 997 calls) cegterg:upda : 11.92s CPU 9.29s WALL ( 997 calls) cegterg:last : 3.37s CPU 3.33s WALL ( 321 calls) cdiaghg:chol : 1.72s CPU 1.71s WALL ( 1291 calls) cdiaghg:inve : 1.23s CPU 1.19s WALL ( 1291 calls) cdiaghg:para : 3.12s CPU 2.90s WALL ( 2582 calls) Called by h_psi: h_psi:vloc : 199.58s CPU 126.91s WALL ( 1312 calls) h_psi:vnl : 27.33s CPU 19.11s WALL ( 1312 calls) add_vuspsi : 13.19s CPU 9.14s WALL ( 1312 calls) General routines calbec : 21.84s CPU 13.87s WALL ( 1606 calls) fft : 0.91s CPU 0.47s WALL ( 281 calls) fftw : 236.08s CPU 144.60s WALL ( 435904 calls) Parallel routines fft_scatter : 146.93s CPU 96.86s WALL ( 436185 calls) PWSCF : 6m55.74s CPU 4m44.91s WALL This run was terminated on: 10: 4:13 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=