Program PWSCF v.5.1.1 starts on 7Dec2015 at 2: 8:12 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 49 13 10923 2135 318 Max 146 50 14 10928 2168 325 Sum 6989 2369 667 524401 103163 15469 bravais-lattice index = 14 lattice parameter (alat) = 11.7661 a.u. unit-cell volume = 1922.7482 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.766128 celldm(2)= 1.000000 celldm(3)= 1.207124 celldm(4)= 0.112669 celldm(5)= 0.112669 celldm(6)= -0.123663 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.123663 0.992324 0.000000 ) a(3) = ( 0.136005 0.154006 1.189510 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.124620 -0.130472 ) b(2) = ( 0.000000 1.007735 -0.130472 ) b(3) = ( 0.000000 0.000000 0.840682 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2802275), wk = 0.0416667 k( 3) = ( 0.0000000 0.2519338 -0.0326180), wk = 0.0416667 k( 4) = ( 0.0000000 0.2519338 0.2476095), wk = 0.0416667 k( 5) = ( 0.0000000 0.2519338 -0.3128454), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5038676 0.0652360), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5038676 0.3454634), wk = 0.0416667 k( 8) = ( 0.2500000 0.0311549 -0.0326180), wk = 0.0416667 k( 9) = ( 0.2500000 0.0311549 0.2476095), wk = 0.0416667 k( 10) = ( 0.2500000 0.0311549 -0.3128454), wk = 0.0416667 k( 11) = ( 0.2500000 0.2830887 -0.0652360), wk = 0.0416667 k( 12) = ( 0.2500000 0.2830887 0.2149915), wk = 0.0416667 k( 13) = ( 0.2500000 0.2830887 -0.3454634), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4727127 0.0326180), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4727127 0.3128454), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4727127 -0.2476095), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2207789 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2207789 0.2802275), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2207789 -0.2802275), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0623098 0.0652360), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0623098 0.3454634), wk = 0.0416667 k( 22) = ( -0.5000000 0.1896240 0.0326180), wk = 0.0416667 k( 23) = ( -0.5000000 0.1896240 0.3128454), wk = 0.0416667 k( 24) = ( -0.5000000 0.1896240 -0.2476095), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5661774 0.1304720), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5661774 0.4106994), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 524401 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 103163 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 562, 110) NL pseudopotentials 1.60 Mb ( 281, 372) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 10924) G-vector shells 0.08 Mb ( 10667) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.77 Mb ( 562, 440) Each subspace H/S matrix 2.95 Mb ( 440, 440) Each matrix 1.25 Mb ( 372, 2, 110) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 91.98343, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 55.4 secs per-process dynamical memory: 95.5 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 4.7 total cpu time spent up to now is 184.4 secs total energy = -531.85324946 Ry Harris-Foulkes estimate = -531.92228936 Ry estimated scf accuracy < 0.24782420 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 224.1 secs total energy = -531.84839885 Ry Harris-Foulkes estimate = -531.86698559 Ry estimated scf accuracy < 0.07322693 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 3.5 total cpu time spent up to now is 280.8 secs total energy = -531.85834619 Ry Harris-Foulkes estimate = -531.86111509 Ry estimated scf accuracy < 0.01236137 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 6.7 total cpu time spent up to now is 343.4 secs total energy = -531.85968836 Ry Harris-Foulkes estimate = -531.85996631 Ry estimated scf accuracy < 0.00286039 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 3.7 total cpu time spent up to now is 394.0 secs total energy = -531.85993216 Ry Harris-Foulkes estimate = -531.85997792 Ry estimated scf accuracy < 0.00016053 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.3 total cpu time spent up to now is 456.3 secs total energy = -531.85997354 Ry Harris-Foulkes estimate = -531.86000279 Ry estimated scf accuracy < 0.00007362 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.00E-08, avg # of iterations = 2.2 total cpu time spent up to now is 500.7 secs total energy = -531.85998666 Ry Harris-Foulkes estimate = -531.85998591 Ry estimated scf accuracy < 0.00000599 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 3.2 total cpu time spent up to now is 566.7 secs total energy = -531.85998923 Ry Harris-Foulkes estimate = -531.85998907 Ry estimated scf accuracy < 0.00000126 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 610.4 secs total energy = -531.85998970 Ry Harris-Foulkes estimate = -531.85998939 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 663.2 secs total energy = -531.85998987 Ry Harris-Foulkes estimate = -531.85998973 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 723.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12939 PWs) bands (ev): -6.0943 -6.0943 -5.3904 -5.3904 -5.2237 -5.2237 -4.4620 -4.4620 -4.3083 -4.3083 -2.4965 -2.4965 -2.0085 -2.0085 -1.8383 -1.8383 -1.6258 -1.6258 -1.5772 -1.5772 -1.5294 -1.5294 -1.3944 -1.3944 -1.3316 -1.3316 -1.2776 -1.2776 -1.2490 -1.2490 -1.0764 -1.0764 -0.9747 -0.9747 -0.9448 -0.9448 -0.9118 -0.9118 -0.8699 -0.8699 -0.7362 -0.7362 -0.7106 -0.7106 -0.6585 -0.6585 -0.6038 -0.6038 -0.5500 -0.5500 -0.4962 -0.4962 -0.4202 -0.4202 0.4990 0.4990 2.0792 2.0792 2.4198 2.4198 2.8327 2.8327 2.9889 2.9889 3.0969 3.0969 3.5258 3.5258 3.6580 3.6580 3.8580 3.8580 4.1292 4.1292 4.4667 4.4667 4.7170 4.7170 4.8677 4.8677 4.9117 4.9117 5.3874 5.3874 5.6671 5.6671 5.9636 5.9636 6.3917 6.3917 6.8677 6.8677 8.8385 8.8385 9.5400 9.5400 9.8251 9.8251 9.8832 9.8832 10.0692 10.0692 10.1951 10.1951 10.3390 10.3390 10.7298 10.7298 11.4489 11.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2802 ( 12868 PWs) bands (ev): -5.9170 -5.9168 -5.5290 -5.5288 -5.1985 -5.1979 -5.0240 -5.0223 -3.5715 -3.5594 -2.8733 -2.8479 -1.9232 -1.8715 -1.8508 -1.8425 -1.6332 -1.6234 -1.6163 -1.6016 -1.5030 -1.4434 -1.4102 -1.3539 -1.3409 -1.3037 -1.2989 -1.2728 -1.2057 -1.1793 -1.0969 -1.0965 -1.0208 -0.9790 -0.9620 -0.9473 -0.9386 -0.9144 -0.8607 -0.8382 -0.7189 -0.7162 -0.6897 -0.6798 -0.6460 -0.6400 -0.6091 -0.5748 -0.5336 -0.5114 -0.4944 -0.4917 -0.3563 -0.3396 0.1081 0.1154 2.2793 2.3016 2.6814 2.6912 2.7656 2.7879 3.0104 3.0152 3.1372 3.1785 3.3408 3.3446 3.5654 3.5881 3.8826 3.8857 4.0681 4.0689 4.4500 4.4924 4.6932 4.7343 4.8725 4.9396 5.2149 5.2543 5.3462 5.3660 5.6024 5.6170 5.6727 5.7284 6.4233 6.4674 6.6952 6.7110 8.8798 8.8873 9.0434 9.0514 9.4180 9.4284 9.6822 9.6836 10.0932 10.1161 10.3461 10.3562 10.6001 10.6018 11.2616 11.2653 11.3898 11.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2519-0.0326 ( 12880 PWs) bands (ev): -5.9735 -5.9733 -5.3885 -5.3883 -5.2789 -5.2787 -4.4381 -4.4324 -4.2951 -4.2873 -2.6143 -2.5826 -2.1050 -2.0402 -1.9628 -1.8784 -1.6894 -1.6656 -1.6140 -1.5940 -1.5190 -1.4712 -1.4187 -1.4043 -1.3648 -1.3473 -1.3190 -1.2837 -1.2544 -1.2054 -1.1290 -1.0791 -1.0416 -1.0023 -0.9728 -0.9524 -0.9100 -0.8848 -0.8758 -0.8635 -0.7791 -0.7537 -0.7390 -0.7043 -0.6881 -0.6613 -0.6355 -0.6150 -0.5950 -0.5660 -0.5352 -0.5009 -0.3548 -0.3207 0.5917 0.5953 1.9694 1.9756 2.2634 2.2771 2.7089 2.7172 2.8397 2.8570 3.0810 3.1225 3.4967 3.5102 3.7302 3.7818 4.0436 4.0981 4.2556 4.3505 4.6901 4.7832 4.8998 4.9315 5.0551 5.1200 5.2001 5.2782 5.5296 5.6128 5.9138 6.0234 6.1495 6.1749 6.4355 6.4609 6.5988 6.6708 8.6940 8.7271 9.0325 9.0532 9.5449 9.5573 9.9822 10.0229 10.2148 10.2537 10.2935 10.3144 10.5345 10.5611 10.7405 10.7553 11.1585 11.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2519 0.2476 ( 12876 PWs) bands (ev): -5.8257 -5.8254 -5.4483 -5.4481 -5.2353 -5.2350 -5.0461 -5.0452 -3.5355 -3.5266 -3.0005 -2.9909 -2.0336 -1.9824 -1.9323 -1.8802 -1.6801 -1.6441 -1.6093 -1.6017 -1.4962 -1.4687 -1.4420 -1.3986 -1.3593 -1.3303 -1.3232 -1.2870 -1.2435 -1.1971 -1.1229 -1.0952 -1.0409 -0.9988 -0.9670 -0.9573 -0.9322 -0.9134 -0.8780 -0.8492 -0.7616 -0.7486 -0.7286 -0.6980 -0.6848 -0.6675 -0.6472 -0.6214 -0.5824 -0.5662 -0.5122 -0.4780 -0.1723 -0.1451 0.1581 0.1719 2.3075 2.3334 2.4547 2.4762 2.5693 2.6246 2.9407 2.9608 3.3175 3.3567 3.4405 3.4790 3.7323 3.7590 3.9626 4.0736 4.1983 4.2183 4.5663 4.6302 4.7850 4.8336 5.0389 5.0722 5.2761 5.3666 5.4333 5.4873 5.7496 5.7915 5.9310 6.0141 6.5499 6.5690 6.6183 6.6585 8.8403 8.8480 9.0915 9.1047 9.4649 9.4864 9.7947 9.8056 9.9742 9.9836 10.2870 10.2978 10.4972 10.5347 10.9865 11.0431 11.2259 11.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2519-0.3128 ( 12874 PWs) bands (ev): -5.7828 -5.7827 -5.4875 -5.4873 -5.2810 -5.2806 -5.0053 -5.0042 -3.6429 -3.6367 -2.8353 -2.8126 -2.0633 -2.0336 -1.9355 -1.8736 -1.6688 -1.6554 -1.6192 -1.5929 -1.5104 -1.4631 -1.4241 -1.3908 -1.3843 -1.3442 -1.3038 -1.2842 -1.2291 -1.1708 -1.1440 -1.0902 -1.0286 -1.0024 -0.9724 -0.9586 -0.9319 -0.9133 -0.8895 -0.8460 -0.7698 -0.7494 -0.7293 -0.7051 -0.6765 -0.6691 -0.6306 -0.6113 -0.5835 -0.5541 -0.5041 -0.4917 -0.2860 -0.2652 0.3114 0.3233 2.0573 2.0769 2.4495 2.4893 2.6110 2.6870 2.9900 3.0382 3.1898 3.2298 3.5185 3.5318 3.7354 3.7573 3.9503 3.9679 4.2059 4.2600 4.4437 4.4803 4.8223 4.8880 5.2556 5.3350 5.3702 5.4364 5.5690 5.6209 5.7935 5.8962 6.0201 6.0401 6.2020 6.2349 6.7482 6.7936 8.5935 8.6045 9.1942 9.2181 9.2672 9.2799 9.7172 9.7343 10.0951 10.1073 10.5182 10.5501 10.6195 10.6399 10.7915 10.8208 11.2604 11.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5039 0.0652 ( 12906 PWs) bands (ev): -5.7714 -5.7714 -5.5113 -5.5113 -5.2938 -5.2938 -4.4109 -4.4109 -4.2690 -4.2690 -2.6832 -2.6832 -2.1580 -2.1580 -2.0119 -2.0119 -1.7061 -1.7061 -1.6293 -1.6293 -1.4731 -1.4731 -1.4271 -1.4271 -1.3839 -1.3839 -1.3123 -1.3123 -1.2281 -1.2281 -1.1350 -1.1350 -1.0237 -1.0237 -0.9908 -0.9908 -0.9017 -0.9017 -0.8729 -0.8729 -0.7829 -0.7829 -0.7232 -0.7232 -0.7031 -0.7031 -0.6409 -0.6409 -0.5935 -0.5935 -0.5104 -0.5104 -0.2587 -0.2587 0.6067 0.6067 1.7620 1.7620 2.1358 2.1358 2.7774 2.7774 2.8446 2.8446 3.0071 3.0071 3.5101 3.5101 3.9195 3.9195 4.2968 4.2968 4.6950 4.6950 4.7717 4.7717 5.0229 5.0229 5.2409 5.2409 5.6510 5.6510 5.8459 5.8459 5.9302 5.9302 6.1511 6.1511 6.3466 6.3466 7.0269 7.0269 8.6605 8.6605 8.9552 8.9552 9.1049 9.1049 9.8922 9.8922 10.0146 10.0146 10.4418 10.4418 10.6083 10.6083 10.8184 10.8185 11.1280 11.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5039 0.3455 ( 12891 PWs) bands (ev): -5.6144 -5.6140 -5.4521 -5.4519 -5.3415 -5.3413 -5.0360 -5.0354 -3.6247 -3.6173 -2.9552 -2.9352 -2.1842 -2.1361 -1.9966 -1.9718 -1.6894 -1.6583 -1.6477 -1.6145 -1.4918 -1.4512 -1.4371 -1.4200 -1.3837 -1.3744 -1.3315 -1.3089 -1.2364 -1.2106 -1.1296 -1.1143 -1.0476 -1.0181 -0.9875 -0.9613 -0.9380 -0.9104 -0.8882 -0.8779 -0.7830 -0.7791 -0.7447 -0.7235 -0.7003 -0.6826 -0.6546 -0.6382 -0.5864 -0.5800 -0.5039 -0.4902 -0.1664 -0.1473 0.3045 0.3206 2.0354 2.0475 2.2776 2.3080 2.5421 2.5933 3.0030 3.0345 3.3695 3.3909 3.5423 3.5583 3.8342 3.8405 4.0254 4.0788 4.5210 4.5527 4.7333 4.7755 4.9042 4.9658 5.1765 5.2640 5.3835 5.4398 5.6626 5.7474 5.9663 6.0343 6.1404 6.2144 6.5183 6.5648 6.7773 6.8036 8.8858 8.8979 9.1566 9.1861 9.2888 9.3234 9.5746 9.5837 9.9118 9.9368 10.2323 10.2485 10.3954 10.4125 10.6119 10.6291 11.0517 11.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0312-0.0326 ( 12880 PWs) bands (ev): -5.9735 -5.9733 -5.3885 -5.3883 -5.2789 -5.2787 -4.4381 -4.4324 -4.2951 -4.2873 -2.6143 -2.5826 -2.1050 -2.0402 -1.9628 -1.8784 -1.6894 -1.6656 -1.6140 -1.5940 -1.5190 -1.4712 -1.4187 -1.4043 -1.3648 -1.3473 -1.3190 -1.2837 -1.2544 -1.2054 -1.1290 -1.0791 -1.0416 -1.0023 -0.9728 -0.9524 -0.9100 -0.8848 -0.8758 -0.8635 -0.7791 -0.7537 -0.7390 -0.7043 -0.6881 -0.6613 -0.6355 -0.6150 -0.5950 -0.5660 -0.5352 -0.5009 -0.3548 -0.3207 0.5917 0.5953 1.9694 1.9756 2.2634 2.2771 2.7089 2.7172 2.8397 2.8570 3.0810 3.1225 3.4967 3.5102 3.7302 3.7818 4.0436 4.0981 4.2556 4.3505 4.6901 4.7832 4.8998 4.9315 5.0551 5.1200 5.2001 5.2782 5.5296 5.6128 5.9138 6.0234 6.1495 6.1749 6.4355 6.4609 6.5988 6.6708 8.6940 8.7271 9.0325 9.0532 9.5449 9.5573 9.9822 10.0229 10.2148 10.2537 10.2935 10.3144 10.5345 10.5611 10.7405 10.7553 11.1585 11.1709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0312 0.2476 ( 12876 PWs) bands (ev): -5.8257 -5.8254 -5.4483 -5.4481 -5.2353 -5.2350 -5.0461 -5.0452 -3.5355 -3.5266 -3.0005 -2.9909 -2.0336 -1.9824 -1.9323 -1.8802 -1.6801 -1.6441 -1.6093 -1.6017 -1.4962 -1.4687 -1.4420 -1.3986 -1.3593 -1.3303 -1.3232 -1.2870 -1.2435 -1.1971 -1.1229 -1.0952 -1.0409 -0.9988 -0.9670 -0.9573 -0.9322 -0.9134 -0.8780 -0.8492 -0.7616 -0.7486 -0.7286 -0.6980 -0.6848 -0.6675 -0.6472 -0.6214 -0.5824 -0.5662 -0.5122 -0.4780 -0.1723 -0.1451 0.1581 0.1719 2.3075 2.3334 2.4547 2.4762 2.5693 2.6246 2.9407 2.9608 3.3175 3.3567 3.4405 3.4790 3.7323 3.7590 3.9626 4.0736 4.1983 4.2183 4.5663 4.6302 4.7850 4.8336 5.0389 5.0722 5.2761 5.3666 5.4333 5.4873 5.7496 5.7915 5.9310 6.0141 6.5499 6.5690 6.6183 6.6585 8.8403 8.8480 9.0915 9.1047 9.4649 9.4864 9.7947 9.8056 9.9742 9.9836 10.2870 10.2978 10.4972 10.5347 10.9866 11.0432 11.2259 11.2519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0312-0.3128 ( 12874 PWs) bands (ev): -5.7828 -5.7827 -5.4875 -5.4873 -5.2810 -5.2806 -5.0053 -5.0042 -3.6429 -3.6367 -2.8353 -2.8126 -2.0633 -2.0336 -1.9355 -1.8736 -1.6688 -1.6554 -1.6192 -1.5929 -1.5104 -1.4631 -1.4241 -1.3908 -1.3843 -1.3442 -1.3038 -1.2842 -1.2291 -1.1708 -1.1440 -1.0902 -1.0286 -1.0024 -0.9724 -0.9586 -0.9319 -0.9133 -0.8895 -0.8460 -0.7698 -0.7494 -0.7293 -0.7051 -0.6765 -0.6691 -0.6306 -0.6113 -0.5835 -0.5540 -0.5041 -0.4917 -0.2860 -0.2652 0.3114 0.3233 2.0573 2.0769 2.4495 2.4893 2.6110 2.6870 2.9900 3.0382 3.1898 3.2298 3.5185 3.5318 3.7354 3.7573 3.9503 3.9679 4.2059 4.2600 4.4437 4.4803 4.8223 4.8880 5.2556 5.3350 5.3702 5.4364 5.5690 5.6209 5.7935 5.8962 6.0201 6.0401 6.2020 6.2349 6.7482 6.7936 8.5935 8.6045 9.1942 9.2181 9.2672 9.2799 9.7172 9.7343 10.0951 10.1073 10.5182 10.5501 10.6195 10.6399 10.7915 10.8208 11.2604 11.2790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2831-0.0652 ( 12877 PWs) bands (ev): -5.8412 -5.8409 -5.3550 -5.3550 -5.3507 -5.3503 -4.4382 -4.4301 -4.2773 -4.2657 -2.7108 -2.6939 -2.1487 -2.1345 -2.0674 -1.9851 -1.6954 -1.6748 -1.5916 -1.5863 -1.5373 -1.5278 -1.4132 -1.4015 -1.3857 -1.3514 -1.3337 -1.2893 -1.2687 -1.2392 -1.1394 -1.0971 -1.0402 -1.0176 -0.9575 -0.9492 -0.9416 -0.9146 -0.8766 -0.8665 -0.8293 -0.8012 -0.7181 -0.7043 -0.6796 -0.6628 -0.6624 -0.6265 -0.5792 -0.5671 -0.5499 -0.5346 -0.3464 -0.3171 0.5808 0.5873 1.6040 1.6100 2.4298 2.4321 2.6944 2.7035 2.8484 2.8750 3.1754 3.2488 3.6670 3.6946 3.8770 3.9268 4.4388 4.4670 4.5580 4.5596 4.7611 4.7835 5.0146 5.0697 5.1083 5.1229 5.2339 5.2494 5.7939 5.7988 5.9206 5.9299 6.0942 6.1254 6.2415 6.2892 6.9046 6.9665 8.9551 8.9974 9.0675 9.0741 9.5239 9.5357 9.7379 9.7727 9.9207 9.9278 10.2791 10.2956 10.3363 10.3488 10.7517 10.7906 10.9441 10.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2831 0.2150 ( 12879 PWs) bands (ev): -5.7155 -5.7151 -5.3843 -5.3839 -5.2742 -5.2740 -5.0516 -5.0514 -3.5016 -3.4958 -3.1342 -3.1326 -2.1261 -2.1034 -2.0208 -1.9907 -1.6688 -1.6534 -1.6211 -1.6066 -1.5054 -1.4912 -1.4055 -1.3999 -1.3947 -1.3741 -1.3194 -1.3116 -1.2591 -1.2427 -1.1343 -1.0903 -1.0582 -1.0474 -0.9631 -0.9549 -0.9269 -0.9089 -0.8919 -0.8578 -0.8021 -0.7831 -0.7310 -0.7283 -0.7087 -0.6980 -0.6443 -0.6361 -0.6048 -0.5976 -0.5495 -0.5484 -0.0131 0.0006 0.0920 0.1107 2.0309 2.0380 2.4210 2.4438 2.7285 2.7476 3.0674 3.0893 3.4335 3.4429 3.6708 3.6776 3.9728 4.0064 4.0933 4.1043 4.2785 4.4057 4.7117 4.7938 4.9836 5.0703 5.1653 5.1949 5.2576 5.2714 5.5615 5.6641 5.8298 5.8536 5.9674 5.9766 6.1784 6.1909 6.6538 6.6706 9.2371 9.2479 9.3551 9.3633 9.6563 9.6694 9.7538 9.7756 9.9646 9.9865 10.0684 10.0794 10.4394 10.4433 10.5137 10.5339 10.9889 11.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2831-0.3455 ( 12864 PWs) bands (ev): -5.6438 -5.6435 -5.4326 -5.4323 -5.3405 -5.3404 -5.0014 -5.0008 -3.7174 -3.7166 -2.8371 -2.8334 -2.1264 -2.1010 -2.0623 -2.0175 -1.6863 -1.6809 -1.6162 -1.5809 -1.4981 -1.4940 -1.4415 -1.4103 -1.3905 -1.3815 -1.3395 -1.3009 -1.2351 -1.2284 -1.1714 -1.0854 -1.0178 -1.0166 -0.9924 -0.9653 -0.9531 -0.9117 -0.8824 -0.8442 -0.8372 -0.8307 -0.7324 -0.7106 -0.6942 -0.6933 -0.6691 -0.6349 -0.5768 -0.5635 -0.5308 -0.5011 -0.3781 -0.3435 0.6335 0.6377 1.7202 1.7251 2.5195 2.5198 2.7296 2.7524 2.9139 2.9227 3.2850 3.3062 3.7473 3.7582 3.8609 3.8697 4.2103 4.2509 4.4059 4.4227 4.7147 4.7268 4.8024 4.8826 5.1105 5.1912 5.2675 5.2841 5.6141 5.7380 5.9173 5.9875 6.1352 6.2125 6.3503 6.3745 6.7914 6.8163 8.5045 8.5056 9.2572 9.2746 9.5752 9.5902 9.9020 9.9022 10.2149 10.2397 10.2493 10.2597 10.5507 10.5571 10.9221 10.9283 11.0902 11.1019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4727 0.0326 ( 12887 PWs) bands (ev): -5.6916 -5.6911 -5.4633 -5.4631 -5.3006 -5.3001 -4.4104 -4.4058 -4.2387 -4.2316 -2.7971 -2.7716 -2.2883 -2.2402 -2.1136 -2.0725 -1.7259 -1.6825 -1.6378 -1.6296 -1.5434 -1.5178 -1.4679 -1.4107 -1.3958 -1.3734 -1.3508 -1.3065 -1.2721 -1.2383 -1.1648 -1.0972 -1.0536 -1.0208 -1.0031 -0.9776 -0.9489 -0.9275 -0.8847 -0.8806 -0.8494 -0.8400 -0.7528 -0.7137 -0.6990 -0.6745 -0.6586 -0.6384 -0.5990 -0.5922 -0.5438 -0.5206 -0.3562 -0.3187 0.7392 0.7487 1.4837 1.4973 2.1602 2.1800 2.4788 2.5124 2.7165 2.7338 3.5825 3.6463 3.8436 3.8829 4.1351 4.1624 4.3730 4.4126 4.6381 4.7006 4.9230 4.9873 5.1248 5.1633 5.3689 5.4308 5.6797 5.8195 5.9150 5.9500 6.0095 6.0617 6.2439 6.2890 6.4402 6.4969 6.9912 7.0226 8.5917 8.6164 9.0225 9.0540 9.2862 9.3062 9.5906 9.6339 9.7705 9.7958 10.0680 10.1111 10.3000 10.3194 10.5699 10.5978 10.9243 10.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4727 0.3128 ( 12874 PWs) bands (ev): -5.5430 -5.5426 -5.4198 -5.4195 -5.3244 -5.3239 -4.9926 -4.9920 -3.5877 -3.5807 -3.1189 -3.1012 -2.2468 -2.1932 -2.1114 -2.0484 -1.6941 -1.6682 -1.6473 -1.6283 -1.5324 -1.4936 -1.4759 -1.4232 -1.3895 -1.3793 -1.3513 -1.3167 -1.2692 -1.2326 -1.1459 -1.1065 -1.0558 -1.0406 -1.0010 -0.9673 -0.9441 -0.9105 -0.8979 -0.8796 -0.8594 -0.8151 -0.7713 -0.7422 -0.7167 -0.6903 -0.6775 -0.6348 -0.6042 -0.5873 -0.5724 -0.5494 -0.0167 0.0016 0.1115 0.1199 1.7775 1.7907 2.3852 2.4244 2.5667 2.5917 3.1687 3.2289 3.3466 3.3770 3.9562 3.9734 4.1077 4.1246 4.3589 4.4087 4.5727 4.5915 4.6674 4.8252 5.0745 5.1223 5.2482 5.3631 5.5087 5.5299 5.7878 5.8195 5.9868 6.0197 6.1490 6.2087 6.4962 6.5355 6.9089 6.9395 8.7970 8.8181 9.1013 9.1189 9.3802 9.4070 9.6111 9.6292 9.6993 9.7127 10.0207 10.0340 10.3748 10.4137 10.6600 10.6918 10.7677 10.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4727-0.2476 ( 12889 PWs) bands (ev): -5.5425 -5.5421 -5.4034 -5.4032 -5.3345 -5.3339 -4.9895 -4.9887 -3.6925 -3.6857 -2.9945 -2.9778 -2.2279 -2.1957 -2.1133 -2.0754 -1.7099 -1.6826 -1.6397 -1.6306 -1.5486 -1.4976 -1.4740 -1.4334 -1.3993 -1.3801 -1.3570 -1.3255 -1.2588 -1.2039 -1.1711 -1.0951 -1.0469 -1.0233 -1.0025 -0.9827 -0.9614 -0.9174 -0.8939 -0.8765 -0.8545 -0.8304 -0.7748 -0.7402 -0.7076 -0.6975 -0.6689 -0.6383 -0.6026 -0.5719 -0.5535 -0.5283 -0.3274 -0.2964 0.5724 0.5796 1.7202 1.7243 2.3016 2.3104 2.5984 2.6092 2.9782 2.9998 3.5252 3.5496 3.8015 3.8081 3.9938 4.0366 4.3460 4.3802 4.5293 4.6365 4.8173 4.9170 5.0420 5.1199 5.2682 5.3504 5.6121 5.6559 5.8066 5.9484 6.0192 6.1034 6.1734 6.2519 6.4343 6.4711 6.9294 6.9457 8.8429 8.8511 9.0230 9.0456 9.1996 9.2380 9.5347 9.5604 9.8019 9.8250 10.1167 10.1492 10.2602 10.2779 10.7389 10.7758 11.0651 11.0998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2208 0.0000 ( 12859 PWs) bands (ev): -5.8860 -5.8857 -5.3892 -5.3889 -5.2726 -5.2720 -4.4122 -4.4058 -4.2615 -4.2524 -2.7149 -2.6596 -2.2485 -2.1581 -2.0113 -1.9291 -1.7295 -1.6617 -1.6424 -1.6133 -1.5496 -1.4880 -1.4528 -1.4282 -1.4015 -1.3549 -1.3153 -1.3010 -1.2617 -1.2207 -1.1333 -1.1223 -1.0524 -1.0206 -0.9808 -0.9630 -0.9319 -0.9237 -0.8732 -0.8403 -0.8353 -0.8122 -0.7729 -0.7161 -0.6972 -0.6702 -0.6493 -0.6271 -0.6203 -0.5961 -0.5501 -0.5041 -0.3666 -0.2972 0.8126 0.8197 1.7970 1.8084 2.1689 2.1765 2.3838 2.3870 2.6409 2.6632 3.2026 3.2210 3.6365 3.7026 3.9529 4.0041 4.4624 4.4800 4.5535 4.5574 4.9048 4.9568 5.0130 5.1037 5.3179 5.3699 5.5469 5.5918 5.7654 5.7731 5.9480 6.0479 6.2004 6.2325 6.5765 6.6186 6.6950 6.7333 8.1761 8.1900 9.1321 9.1363 9.5547 9.5673 9.7591 9.7727 10.0290 10.0458 10.2489 10.2979 10.3454 10.3707 10.6743 10.7209 10.9239 10.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2208 0.2802 ( 12873 PWs) bands (ev): -5.7257 -5.7254 -5.4342 -5.4340 -5.2606 -5.2600 -4.9918 -4.9912 -3.5978 -3.5947 -2.9968 -2.9812 -2.1184 -2.0916 -2.0023 -1.9461 -1.6993 -1.6537 -1.6430 -1.6214 -1.5411 -1.4961 -1.4540 -1.4271 -1.3934 -1.3482 -1.3293 -1.3113 -1.2548 -1.2133 -1.1429 -1.1006 -1.0359 -1.0124 -0.9942 -0.9705 -0.9293 -0.9141 -0.8785 -0.8695 -0.8178 -0.7934 -0.7760 -0.7375 -0.6997 -0.6937 -0.6414 -0.6257 -0.5923 -0.5719 -0.5630 -0.5352 -0.1984 -0.1747 0.3217 0.3281 1.9763 1.9928 2.3236 2.3405 2.5659 2.5989 2.9160 2.9742 3.2104 3.2481 3.6339 3.6589 3.9464 3.9711 4.1993 4.2516 4.5740 4.6498 4.7385 4.8266 4.9891 5.0664 5.2709 5.3293 5.4502 5.5234 5.6650 5.7781 5.8620 5.9568 6.1632 6.2169 6.3300 6.3520 6.8354 6.8805 8.6992 8.7135 8.9241 8.9598 9.2548 9.2915 9.6276 9.6358 9.7985 9.8163 10.2191 10.2240 10.3521 10.3711 10.6073 10.6444 11.1422 11.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2208-0.2802 ( 12873 PWs) bands (ev): -5.7257 -5.7254 -5.4342 -5.4340 -5.2606 -5.2600 -4.9918 -4.9912 -3.5978 -3.5947 -2.9968 -2.9812 -2.1184 -2.0916 -2.0023 -1.9461 -1.6993 -1.6537 -1.6430 -1.6214 -1.5411 -1.4961 -1.4540 -1.4271 -1.3934 -1.3482 -1.3293 -1.3113 -1.2548 -1.2133 -1.1429 -1.1006 -1.0359 -1.0124 -0.9942 -0.9705 -0.9293 -0.9141 -0.8785 -0.8695 -0.8178 -0.7934 -0.7760 -0.7375 -0.6997 -0.6937 -0.6414 -0.6257 -0.5923 -0.5719 -0.5630 -0.5352 -0.1984 -0.1747 0.3217 0.3281 1.9763 1.9928 2.3236 2.3405 2.5659 2.5989 2.9160 2.9742 3.2104 3.2481 3.6339 3.6589 3.9464 3.9711 4.1993 4.2516 4.5740 4.6498 4.7385 4.8266 4.9891 5.0664 5.2710 5.3293 5.4502 5.5234 5.6650 5.7781 5.8620 5.9568 6.1632 6.2168 6.3300 6.3520 6.8354 6.8805 8.6992 8.7135 8.9241 8.9598 9.2548 9.2915 9.6276 9.6358 9.7985 9.8163 10.2191 10.2240 10.3521 10.3711 10.6073 10.6444 11.1422 11.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0623 0.0652 ( 12906 PWs) bands (ev): -5.7714 -5.7714 -5.5113 -5.5113 -5.2938 -5.2938 -4.4109 -4.4109 -4.2690 -4.2690 -2.6832 -2.6832 -2.1580 -2.1580 -2.0119 -2.0119 -1.7061 -1.7061 -1.6293 -1.6293 -1.4731 -1.4731 -1.4271 -1.4271 -1.3839 -1.3839 -1.3123 -1.3123 -1.2281 -1.2281 -1.1350 -1.1350 -1.0237 -1.0237 -0.9908 -0.9908 -0.9017 -0.9017 -0.8729 -0.8729 -0.7829 -0.7829 -0.7232 -0.7232 -0.7031 -0.7031 -0.6409 -0.6409 -0.5935 -0.5935 -0.5104 -0.5104 -0.2587 -0.2587 0.6067 0.6067 1.7620 1.7620 2.1358 2.1358 2.7774 2.7774 2.8446 2.8446 3.0071 3.0071 3.5101 3.5101 3.9195 3.9195 4.2968 4.2968 4.6950 4.6950 4.7717 4.7717 5.0229 5.0229 5.2409 5.2409 5.6510 5.6510 5.8459 5.8459 5.9302 5.9302 6.1511 6.1511 6.3466 6.3466 7.0269 7.0269 8.6605 8.6605 8.9552 8.9552 9.1049 9.1049 9.8922 9.8922 10.0146 10.0146 10.4418 10.4418 10.6083 10.6083 10.8184 10.8184 11.1280 11.1280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0623 0.3455 ( 12891 PWs) bands (ev): -5.6144 -5.6140 -5.4521 -5.4519 -5.3415 -5.3413 -5.0360 -5.0354 -3.6247 -3.6173 -2.9552 -2.9352 -2.1842 -2.1361 -1.9966 -1.9718 -1.6894 -1.6583 -1.6477 -1.6145 -1.4918 -1.4512 -1.4371 -1.4200 -1.3837 -1.3744 -1.3315 -1.3089 -1.2364 -1.2106 -1.1296 -1.1143 -1.0476 -1.0181 -0.9875 -0.9613 -0.9380 -0.9104 -0.8882 -0.8779 -0.7830 -0.7791 -0.7447 -0.7235 -0.7003 -0.6826 -0.6546 -0.6382 -0.5864 -0.5800 -0.5039 -0.4902 -0.1664 -0.1473 0.3045 0.3206 2.0354 2.0475 2.2776 2.3080 2.5421 2.5933 3.0030 3.0345 3.3695 3.3909 3.5423 3.5583 3.8342 3.8405 4.0254 4.0788 4.5210 4.5527 4.7333 4.7755 4.9042 4.9658 5.1765 5.2640 5.3835 5.4398 5.6626 5.7474 5.9663 6.0343 6.1404 6.2144 6.5183 6.5648 6.7773 6.8036 8.8858 8.8979 9.1566 9.1861 9.2888 9.3234 9.5746 9.5837 9.9118 9.9368 10.2323 10.2485 10.3954 10.4125 10.6119 10.6291 11.0518 11.0709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1896 0.0326 ( 12887 PWs) bands (ev): -5.6916 -5.6911 -5.4633 -5.4631 -5.3006 -5.3001 -4.4104 -4.4058 -4.2387 -4.2316 -2.7971 -2.7716 -2.2883 -2.2402 -2.1136 -2.0725 -1.7259 -1.6825 -1.6378 -1.6296 -1.5434 -1.5178 -1.4679 -1.4107 -1.3958 -1.3734 -1.3508 -1.3065 -1.2721 -1.2383 -1.1648 -1.0972 -1.0536 -1.0208 -1.0031 -0.9776 -0.9489 -0.9275 -0.8847 -0.8806 -0.8494 -0.8400 -0.7528 -0.7137 -0.6990 -0.6745 -0.6586 -0.6384 -0.5990 -0.5922 -0.5438 -0.5206 -0.3562 -0.3187 0.7392 0.7487 1.4837 1.4973 2.1602 2.1800 2.4788 2.5124 2.7165 2.7338 3.5825 3.6463 3.8436 3.8829 4.1351 4.1624 4.3730 4.4126 4.6381 4.7006 4.9230 4.9873 5.1248 5.1633 5.3689 5.4308 5.6797 5.8195 5.9150 5.9500 6.0095 6.0617 6.2439 6.2890 6.4402 6.4969 6.9912 7.0226 8.5917 8.6164 9.0225 9.0540 9.2862 9.3062 9.5906 9.6339 9.7705 9.7958 10.0680 10.1111 10.3000 10.3194 10.5699 10.5978 10.9244 10.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1896 0.3128 ( 12874 PWs) bands (ev): -5.5430 -5.5426 -5.4198 -5.4195 -5.3244 -5.3239 -4.9926 -4.9920 -3.5877 -3.5807 -3.1189 -3.1012 -2.2468 -2.1932 -2.1114 -2.0484 -1.6941 -1.6682 -1.6473 -1.6283 -1.5324 -1.4936 -1.4759 -1.4232 -1.3895 -1.3793 -1.3513 -1.3167 -1.2692 -1.2326 -1.1459 -1.1065 -1.0558 -1.0406 -1.0010 -0.9673 -0.9441 -0.9105 -0.8979 -0.8796 -0.8594 -0.8151 -0.7713 -0.7422 -0.7167 -0.6903 -0.6775 -0.6348 -0.6042 -0.5873 -0.5724 -0.5494 -0.0167 0.0016 0.1115 0.1199 1.7775 1.7907 2.3852 2.4244 2.5667 2.5917 3.1687 3.2289 3.3466 3.3770 3.9562 3.9734 4.1077 4.1246 4.3589 4.4087 4.5727 4.5915 4.6674 4.8252 5.0745 5.1223 5.2482 5.3631 5.5087 5.5299 5.7878 5.8195 5.9868 6.0197 6.1490 6.2087 6.4962 6.5355 6.9089 6.9395 8.7970 8.8181 9.1013 9.1189 9.3802 9.4070 9.6111 9.6292 9.6993 9.7127 10.0207 10.0340 10.3748 10.4137 10.6600 10.6918 10.7677 10.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1896-0.2476 ( 12889 PWs) bands (ev): -5.5425 -5.5421 -5.4034 -5.4032 -5.3345 -5.3339 -4.9895 -4.9887 -3.6925 -3.6857 -2.9945 -2.9778 -2.2279 -2.1957 -2.1133 -2.0754 -1.7099 -1.6826 -1.6397 -1.6306 -1.5486 -1.4976 -1.4740 -1.4334 -1.3993 -1.3801 -1.3570 -1.3255 -1.2588 -1.2039 -1.1711 -1.0951 -1.0469 -1.0233 -1.0025 -0.9827 -0.9614 -0.9174 -0.8939 -0.8765 -0.8545 -0.8304 -0.7748 -0.7402 -0.7076 -0.6975 -0.6689 -0.6383 -0.6026 -0.5719 -0.5535 -0.5283 -0.3274 -0.2964 0.5724 0.5796 1.7202 1.7243 2.3016 2.3104 2.5984 2.6092 2.9782 2.9998 3.5252 3.5496 3.8015 3.8081 3.9938 4.0366 4.3460 4.3802 4.5293 4.6365 4.8173 4.9170 5.0420 5.1199 5.2682 5.3504 5.6121 5.6559 5.8066 5.9484 6.0192 6.1034 6.1734 6.2519 6.4343 6.4711 6.9294 6.9457 8.8429 8.8511 9.0230 9.0456 9.1996 9.2380 9.5347 9.5604 9.8019 9.8250 10.1167 10.1492 10.2602 10.2779 10.7389 10.7757 11.0651 11.0997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5662 0.1305 ( 12900 PWs) bands (ev): -5.5843 -5.5843 -5.4147 -5.4147 -5.3287 -5.3287 -4.4056 -4.4056 -4.2041 -4.2041 -2.8807 -2.8807 -2.3721 -2.3721 -2.1786 -2.1786 -1.7090 -1.7090 -1.6484 -1.6484 -1.5684 -1.5684 -1.4689 -1.4689 -1.3847 -1.3847 -1.3538 -1.3538 -1.2550 -1.2550 -1.1354 -1.1354 -1.0434 -1.0434 -1.0109 -1.0109 -0.9561 -0.9561 -0.9092 -0.9092 -0.8725 -0.8725 -0.7397 -0.7397 -0.6844 -0.6844 -0.6537 -0.6537 -0.5788 -0.5788 -0.5404 -0.5404 -0.4118 -0.4118 0.7613 0.7613 1.4296 1.4296 2.0601 2.0601 2.2313 2.2313 3.2177 3.2177 3.7372 3.7372 4.0320 4.0320 4.1851 4.1851 4.3815 4.3815 4.8956 4.8956 5.1310 5.1310 5.2777 5.2777 5.6880 5.6880 5.7821 5.7821 6.1579 6.1579 6.2714 6.2714 6.3983 6.3983 6.4975 6.4975 7.0023 7.0023 8.4033 8.4033 9.2115 9.2115 9.3624 9.3624 9.4934 9.4934 9.5253 9.5253 9.8575 9.8575 10.2671 10.2671 10.3849 10.3850 10.4377 10.4377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5662 0.4107 ( 12883 PWs) bands (ev): -5.4463 -5.4459 -5.3564 -5.3561 -5.3507 -5.3504 -4.9424 -4.9409 -3.6737 -3.6642 -3.1491 -3.1313 -2.3096 -2.2650 -2.2193 -2.1853 -1.6915 -1.6913 -1.6619 -1.6574 -1.5492 -1.5386 -1.4997 -1.4897 -1.3919 -1.3740 -1.3660 -1.3648 -1.2543 -1.1996 -1.1724 -1.1082 -1.0503 -1.0453 -1.0197 -0.9952 -0.9626 -0.9227 -0.9203 -0.9017 -0.8766 -0.8503 -0.7874 -0.7832 -0.7031 -0.6994 -0.6869 -0.6664 -0.6049 -0.5799 -0.5751 -0.5618 -0.2138 -0.2029 0.3187 0.3244 1.5902 1.5939 2.3844 2.3855 2.7638 2.7798 3.0244 3.0638 3.6594 3.6617 4.0174 4.0266 4.1733 4.2144 4.5662 4.5800 4.7139 4.7679 4.8888 4.9765 5.1492 5.2251 5.3729 5.3993 5.6673 5.7449 5.8756 5.8906 6.2686 6.2847 6.3231 6.3368 6.4806 6.5098 7.0529 7.0770 8.7629 8.7695 8.9495 8.9578 9.3072 9.3232 9.6272 9.6426 9.6937 9.7041 9.8952 9.9263 10.2442 10.2524 10.3271 10.3381 10.5943 10.5950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6267 ev ! total energy = -531.85999001 Ry Harris-Foulkes estimate = -531.85998988 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.83232979 Ry hartree contribution = 133.01381162 Ry xc contribution = -126.69710166 Ry ewald contribution = -393.34437018 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cd2P3I.save init_run : 22.44s CPU 29.94s WALL ( 1 calls) electrons : 659.33s CPU 668.25s WALL ( 1 calls) Called by init_run: wfcinit : 13.77s CPU 15.25s WALL ( 1 calls) potinit : 1.17s CPU 3.03s WALL ( 1 calls) Called by electrons: c_bands : 513.33s CPU 519.56s WALL ( 12 calls) sum_band : 111.93s CPU 112.73s WALL ( 12 calls) v_of_rho : 0.73s CPU 1.73s WALL ( 12 calls) v_h : 0.07s CPU 0.07s WALL ( 12 calls) v_xc : 0.66s CPU 1.29s WALL ( 12 calls) newd : 35.26s CPU 35.50s WALL ( 12 calls) mix_rho : 0.73s CPU 1.49s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.18s WALL ( 650 calls) cegterg : 492.55s CPU 498.62s WALL ( 312 calls) Called by sum_band: sum_band:bec : 6.67s CPU 6.74s WALL ( 312 calls) addusdens : 16.83s CPU 16.87s WALL ( 12 calls) Called by *egterg: h_psi : 266.98s CPU 270.19s WALL ( 1361 calls) s_psi : 39.44s CPU 39.56s WALL ( 1361 calls) g_psi : 0.47s CPU 0.47s WALL ( 1023 calls) cdiaghg : 116.12s CPU 116.50s WALL ( 1309 calls) cegterg:over : 35.81s CPU 35.77s WALL ( 1023 calls) cegterg:upda : 13.72s CPU 13.85s WALL ( 1023 calls) cegterg:last : 6.56s CPU 6.58s WALL ( 312 calls) Called by h_psi: h_psi:vloc : 189.98s CPU 191.43s WALL ( 1361 calls) h_psi:vnl : 76.19s CPU 77.87s WALL ( 1361 calls) add_vuspsi : 33.03s CPU 34.12s WALL ( 1361 calls) General routines calbec : 58.30s CPU 58.91s WALL ( 1673 calls) fft : 1.85s CPU 3.42s WALL ( 366 calls) ffts : 0.10s CPU 0.41s WALL ( 96 calls) fftw : 203.25s CPU 202.69s WALL ( 447316 calls) interpolate : 0.51s CPU 0.84s WALL ( 96 calls) Parallel routines fft_scatter : 124.41s CPU 122.53s WALL ( 447778 calls) PWSCF : 11m40.66s CPU 12m35.00s WALL This run was terminated on: 2:20:46 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=