Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:36:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 27 7 4739 1338 192 Max 65 28 8 4745 1364 201 Sum 4635 2011 553 341407 97255 14167 bravais-lattice index = 14 lattice parameter (alat) = 8.2524 a.u. unit-cell volume = 1588.8132 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.252433 celldm(2)= 1.574078 celldm(3)= 1.884360 celldm(4)= -0.245307 celldm(5)= -0.140901 celldm(6)= -0.078459 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.123501 1.569226 0.000000 ) a(3) = ( -0.265509 -0.484573 1.801529 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.078702 0.168549 ) b(2) = ( 0.000000 0.637257 0.171408 ) b(3) = ( 0.000000 0.000000 0.555084 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Pd 18.00 106.42000 Pd( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 31 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 0.1850280), wk = 0.0333333 k( 3) = ( 0.0000000 0.1593142 0.0428521), wk = 0.0333333 k( 4) = ( 0.0000000 0.1593142 0.2278801), wk = 0.0333333 k( 5) = ( 0.0000000 0.1593142 -0.1421759), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3186284 -0.0857042), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3186284 0.0993238), wk = 0.0333333 k( 8) = ( 0.2000000 0.0157403 0.0337097), wk = 0.0333333 k( 9) = ( 0.2000000 0.0157403 0.2187377), wk = 0.0333333 k( 10) = ( 0.2000000 0.0157403 -0.1513183), wk = 0.0333333 k( 11) = ( 0.2000000 0.1750546 0.0765619), wk = 0.0333333 k( 12) = ( 0.2000000 0.1750546 0.2615899), wk = 0.0333333 k( 13) = ( 0.2000000 0.1750546 -0.1084662), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3028881 -0.0519945), wk = 0.0333333 k( 15) = ( 0.2000000 -0.3028881 0.1330335), wk = 0.0333333 k( 16) = ( 0.2000000 -0.3028881 -0.2370225), wk = 0.0333333 k( 17) = ( 0.2000000 -0.1435739 -0.0091424), wk = 0.0333333 k( 18) = ( 0.2000000 -0.1435739 0.1758856), wk = 0.0333333 k( 19) = ( 0.2000000 -0.1435739 -0.1941704), wk = 0.0333333 k( 20) = ( 0.4000000 0.0314807 0.0674195), wk = 0.0333333 k( 21) = ( 0.4000000 0.0314807 0.2524475), wk = 0.0333333 k( 22) = ( 0.4000000 0.0314807 -0.1176085), wk = 0.0333333 k( 23) = ( 0.4000000 0.1907949 0.1102716), wk = 0.0333333 k( 24) = ( 0.4000000 0.1907949 0.2952996), wk = 0.0333333 k( 25) = ( 0.4000000 0.1907949 -0.0747564), wk = 0.0333333 k( 26) = ( 0.4000000 -0.2871477 -0.0182848), wk = 0.0333333 k( 27) = ( 0.4000000 -0.2871477 0.1667433), wk = 0.0333333 k( 28) = ( 0.4000000 -0.2871477 -0.2033128), wk = 0.0333333 k( 29) = ( 0.4000000 -0.1278335 0.0245674), wk = 0.0333333 k( 30) = ( 0.4000000 -0.1278335 0.2095954), wk = 0.0333333 k( 31) = ( 0.4000000 -0.1278335 -0.1604607), wk = 0.0333333 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 = 0.0333333 k( 10) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0333333 k( 11) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 15) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 17) = ( 0.2000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.2000000 -0.2500000 0.3333333), wk = 0.0333333 k( 19) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0333333 k( 22) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0333333 k( 23) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0333333 k( 24) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0333333 k( 25) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333 k( 28) = ( 0.4000000 -0.5000000 -0.3333333), wk = 0.0333333 k( 29) = ( 0.4000000 -0.2500000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.4000000 -0.2500000 0.3333333), wk = 0.0333333 k( 31) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0333333 Dense grid: 341407 G-vectors FFT dimensions: ( 64, 100, 120) Smooth grid: 97255 G-vectors FFT dimensions: ( 45, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 348, 86) NL pseudopotentials 0.81 Mb ( 174, 306) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4742) G-vector shells 0.04 Mb ( 4687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 348, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.80 Mb ( 306, 2, 86) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 71.99951, renormalised to 72.00000 Starting wfc are 84 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.9 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.56E-04, avg # of iterations = 1.1 total cpu time spent up to now is 31.2 secs total energy = -508.81093265 Ry Harris-Foulkes estimate = -509.33535737 Ry estimated scf accuracy < 0.68345173 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-04, avg # of iterations = 4.4 total cpu time spent up to now is 47.4 secs total energy = -506.12283089 Ry Harris-Foulkes estimate = -510.34123265 Ry estimated scf accuracy < 26.68855981 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-04, avg # of iterations = 3.6 total cpu time spent up to now is 63.3 secs total energy = -509.15544960 Ry Harris-Foulkes estimate = -509.30206407 Ry estimated scf accuracy < 0.66442677 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-04, avg # of iterations = 1.1 total cpu time spent up to now is 73.4 secs total energy = -509.18324699 Ry Harris-Foulkes estimate = -509.21325057 Ry estimated scf accuracy < 0.21372945 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 83.5 secs total energy = -509.17507330 Ry Harris-Foulkes estimate = -509.18948017 Ry estimated scf accuracy < 0.11215352 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.1 total cpu time spent up to now is 93.6 secs total energy = -509.16686639 Ry Harris-Foulkes estimate = -509.17748268 Ry estimated scf accuracy < 0.05704013 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 2.6 total cpu time spent up to now is 104.7 secs total energy = -509.16376613 Ry Harris-Foulkes estimate = -509.16907518 Ry estimated scf accuracy < 0.01645407 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 3.6 total cpu time spent up to now is 117.0 secs total energy = -509.16586419 Ry Harris-Foulkes estimate = -509.16593422 Ry estimated scf accuracy < 0.00019724 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 3.1 total cpu time spent up to now is 131.6 secs total energy = -509.16594092 Ry Harris-Foulkes estimate = -509.16595089 Ry estimated scf accuracy < 0.00002111 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 144.3 secs total energy = -509.16594606 Ry Harris-Foulkes estimate = -509.16594716 Ry estimated scf accuracy < 0.00000242 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 156.7 secs total energy = -509.16594656 Ry Harris-Foulkes estimate = -509.16594660 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 170.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12127 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8456 -44.8456 -14.7107 -14.7107 -14.5713 -14.5713 -12.6427 -12.6427 -12.6419 -12.6419 -11.0353 -11.0353 -10.7867 -10.7867 -9.0807 -9.0807 -8.7027 -8.7027 -3.4930 -3.4930 -3.4000 -3.4000 -3.2252 -3.2252 -2.4920 -2.4920 -1.8942 -1.8942 -1.4051 -1.4051 -1.2417 -1.2417 -0.6683 -0.6683 -0.4907 -0.4907 0.0650 0.0650 0.1318 0.1318 0.4404 0.4404 0.4974 0.4974 0.5814 0.5814 0.7312 0.7312 0.8688 0.8688 0.9055 0.9055 1.2823 1.2823 1.4008 1.4008 1.4254 1.4254 2.1245 2.1245 2.1416 2.1416 2.4304 2.4304 2.9842 2.9842 4.4896 4.4896 5.3836 5.3836 5.7942 5.7942 5.8600 5.8600 6.2179 6.2179 8.2678 8.2678 8.9149 8.9149 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 0.0000 0.0000 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 0.1850 ( 12147 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8456 -44.8456 -14.6761 -14.6761 -14.6060 -14.6060 -12.6781 -12.6781 -12.6117 -12.6117 -11.0494 -11.0494 -10.7842 -10.7842 -8.9670 -8.9670 -8.7736 -8.7736 -3.6275 -3.6275 -3.3412 -3.3412 -3.2104 -3.2104 -2.6741 -2.6741 -1.8445 -1.8445 -1.4692 -1.4692 -1.2594 -1.2594 -0.5055 -0.5055 -0.3395 -0.3395 -0.0673 -0.0673 0.2002 0.2002 0.3341 0.3341 0.5115 0.5115 0.6873 0.6873 0.7304 0.7304 0.8895 0.8895 1.0630 1.0630 1.3345 1.3345 1.3953 1.3953 1.5492 1.5492 2.0035 2.0035 2.1248 2.1248 2.3835 2.3835 2.9757 2.9757 4.6980 4.6980 5.4257 5.4257 5.5058 5.5058 5.7109 5.7109 5.9588 5.9588 8.5370 8.5370 8.8908 8.8908 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 0.0000 0.0000 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 0.1593 0.0429 ( 12138 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8456 -44.8456 -14.6881 -14.6881 -14.5892 -14.5892 -12.6839 -12.6839 -12.6169 -12.6169 -11.0500 -11.0500 -10.7756 -10.7756 -9.0099 -9.0099 -8.7408 -8.7408 -3.5944 -3.5944 -3.3128 -3.3128 -3.2156 -3.2156 -2.5930 -2.5930 -1.8681 -1.8681 -1.4659 -1.4659 -1.2700 -1.2700 -0.5591 -0.5591 -0.3912 -0.3912 -0.0554 -0.0554 0.2203 0.2203 0.3752 0.3752 0.5463 0.5463 0.6078 0.6078 0.6879 0.6879 0.8145 0.8145 0.9669 0.9669 1.3141 1.3141 1.3805 1.3805 1.5734 1.5734 2.0562 2.0562 2.1520 2.1520 2.4739 2.4739 2.9798 2.9798 4.4817 4.4817 5.3108 5.3108 5.6544 5.6544 5.7938 5.7938 6.1127 6.1127 8.5111 8.5111 8.8330 8.8330 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 0.0000 0.0000 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 0.1593 0.2279 ( 12148 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8456 -44.8456 -14.6444 -14.6444 -14.6317 -14.6317 -12.7245 -12.7245 -12.5807 -12.5807 -11.0794 -11.0794 -10.7558 -10.7558 -8.8977 -8.8977 -8.8136 -8.8136 -3.6606 -3.6606 -3.2776 -3.2776 -3.2432 -3.2432 -2.7634 -2.7634 -1.8824 -1.8824 -1.4928 -1.4928 -1.2110 -1.2110 -0.3458 -0.3458 -0.3044 -0.3044 -0.1564 -0.1564 0.1399 0.1399 0.3723 0.3723 0.4232 0.4232 0.6024 0.6024 0.7962 0.7962 0.9989 0.9989 1.1084 1.1084 1.3287 1.3287 1.4606 1.4606 1.5899 1.5899 1.9717 1.9717 2.1179 2.1179 2.4388 2.4388 2.9742 2.9742 4.7052 4.7052 5.2824 5.2824 5.4795 5.4795 5.6076 5.6076 5.8021 5.8021 8.6840 8.6840 9.0235 9.0235 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 0.0000 0.0000 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 0.1593-0.1422 ( 12151 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8456 -44.8456 -14.6812 -14.6812 -14.5937 -14.5937 -12.7122 -12.7122 -12.5927 -12.5927 -11.0760 -11.0760 -10.7658 -10.7658 -8.9507 -8.9507 -8.7513 -8.7513 -3.5274 -3.5274 -3.4790 -3.4790 -3.2426 -3.2426 -2.7062 -2.7062 -1.9542 -1.9542 -1.2827 -1.2827 -1.2631 -1.2631 -0.6018 -0.6018 -0.2282 -0.2282 0.1186 0.1186 0.1385 0.1385 0.2433 0.2433 0.5131 0.5131 0.5710 0.5710 0.7512 0.7512 0.9106 0.9106 0.9871 0.9871 1.3620 1.3620 1.5113 1.5113 1.6108 1.6108 2.0532 2.0532 2.1131 2.1131 2.4241 2.4241 2.9602 2.9602 4.6964 4.6964 5.2006 5.2006 5.3950 5.3950 5.5644 5.5644 6.0205 6.0205 8.6975 8.6975 8.8688 8.8688 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 0.0000 0.0000 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 = 0.0000-0.3186-0.0857 ( 12140 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8456 -44.8456 -14.6364 -14.6364 -14.6361 -14.6361 -12.7058 -12.7058 -12.6114 -12.6114 -11.0639 -11.0639 -10.7650 -10.7650 -8.8919 -8.8919 -8.8263 -8.8263 -3.6559 -3.6559 -3.2691 -3.2691 -3.2005 -3.2005 -2.6851 -2.6851 -1.8514 -1.8514 -1.4590 -1.4590 -1.3564 -1.3564 -0.4727 -0.4727 -0.2985 -0.2985 -0.0615 -0.0615 0.1659 0.1659 0.4237 0.4237 0.5652 0.5652 0.6044 0.6044 0.6954 0.6954 0.7060 0.7060 1.0426 1.0426 1.3634 1.3634 1.3913 1.3913 1.6454 1.6454 2.0320 2.0320 2.1260 2.1260 2.5196 2.5196 2.9806 2.9806 4.5145 4.5145 5.2116 5.2116 5.3865 5.3865 5.8420 5.8420 6.0304 6.0304 8.5673 8.5673 9.1742 9.1742 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 0.0000 0.0000 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 = 0.0000-0.3186 0.0993 ( 12153 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8456 -44.8456 -14.6612 -14.6612 -14.6076 -14.6076 -12.7472 -12.7472 -12.5733 -12.5733 -11.1020 -11.1020 -10.7413 -10.7413 -8.8875 -8.8875 -8.7852 -8.7852 -3.6087 -3.6087 -3.3870 -3.3870 -3.2645 -3.2645 -2.7784 -2.7784 -1.9913 -1.9913 -1.3023 -1.3023 -1.2307 -1.2307 -0.5200 -0.5200 -0.1550 -0.1550 0.0901 0.0901 0.1152 0.1152 0.2468 0.2468 0.2963 0.2963 0.6114 0.6114 0.8695 0.8695 0.9186 0.9186 1.0948 1.0948 1.4143 1.4143 1.4938 1.4938 1.6260 1.6260 2.0387 2.0387 2.1037 2.1037 2.4891 2.4891 2.9684 2.9684 4.7117 4.7117 5.0764 5.0764 5.2954 5.2954 5.4244 5.4244 5.9575 5.9575 8.6990 8.6990 9.0468 9.0468 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 0.0000 0.0000 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 0.0157 0.0337 ( 12152 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6803 -14.6803 -14.5645 -14.5645 -12.6416 -12.6416 -12.6241 -12.6241 -11.0077 -11.0077 -10.7990 -10.7990 -9.0806 -9.0806 -8.7236 -8.7236 -3.4822 -3.4822 -3.4465 -3.4465 -3.2615 -3.2615 -2.5459 -2.5459 -2.0784 -2.0784 -1.5872 -1.5872 -1.3596 -1.3596 -0.6316 -0.6316 -0.4532 -0.4532 0.0957 0.0957 0.2224 0.2224 0.3303 0.3303 0.4245 0.4245 0.4955 0.4955 0.7285 0.7285 0.8536 0.8536 0.9031 0.9031 1.2421 1.2421 1.3869 1.3869 1.5634 1.5634 2.1492 2.1492 2.3741 2.3741 2.5076 2.5076 2.7935 2.7935 4.5435 4.5435 5.3108 5.3108 5.7302 5.7302 5.7998 5.7998 6.1593 6.1593 8.7408 8.7408 9.2907 9.2907 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 0.0000 0.0000 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 0.0157 0.2187 ( 12154 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6354 -14.6354 -14.6092 -14.6092 -12.6692 -12.6692 -12.6018 -12.6018 -11.0166 -11.0166 -10.8049 -10.8049 -8.9447 -8.9447 -8.8136 -8.8136 -3.6084 -3.6084 -3.3632 -3.3632 -3.2638 -3.2638 -2.7458 -2.7458 -2.0045 -2.0045 -1.7349 -1.7349 -1.2849 -1.2849 -0.4888 -0.4888 -0.3297 -0.3297 -0.0322 -0.0322 0.1604 0.1604 0.2921 0.2921 0.4860 0.4860 0.6223 0.6223 0.8129 0.8129 0.8607 0.8607 0.9246 0.9246 1.3911 1.3911 1.4502 1.4502 1.6132 1.6132 2.0138 2.0138 2.3223 2.3223 2.5077 2.5077 2.8009 2.8009 4.7286 4.7286 5.3189 5.3189 5.4460 5.4460 5.6669 5.6669 5.9259 5.9259 8.9663 8.9663 9.0807 9.0807 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 0.0000 0.0000 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 0.0157-0.1513 ( 12151 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6666 -14.6666 -14.5768 -14.5768 -12.6616 -12.6616 -12.6097 -12.6097 -11.0233 -11.0233 -10.7961 -10.7961 -9.0201 -9.0201 -8.7399 -8.7399 -3.6133 -3.6133 -3.4024 -3.4024 -3.2672 -3.2672 -2.6666 -2.6666 -2.1029 -2.1029 -1.5267 -1.5267 -1.3382 -1.3382 -0.4438 -0.4438 -0.3118 -0.3118 -0.1646 -0.1646 0.0074 0.0074 0.3768 0.3768 0.4579 0.4579 0.6307 0.6307 0.7697 0.7697 0.8532 0.8532 0.9703 0.9703 1.3658 1.3658 1.4694 1.4694 1.5904 1.5904 2.1146 2.1146 2.3232 2.3232 2.4945 2.4945 2.7848 2.7848 4.7710 4.7710 5.2988 5.2988 5.5697 5.5697 5.6839 5.6839 5.8058 5.8058 8.7979 8.7979 9.2018 9.2018 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 0.0000 0.0000 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 0.1751 0.0766 ( 12152 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6551 -14.6551 -14.5862 -14.5862 -12.6728 -12.6728 -12.6047 -12.6047 -11.0161 -11.0161 -10.7856 -10.7856 -9.0179 -9.0179 -8.7905 -8.7905 -3.5783 -3.5783 -3.3045 -3.3045 -3.2058 -3.2058 -2.5753 -2.5753 -1.9939 -1.9939 -1.6879 -1.6879 -1.3543 -1.3543 -0.6094 -0.6094 -0.4239 -0.4239 0.0321 0.0321 0.2134 0.2134 0.2563 0.2563 0.4349 0.4349 0.5189 0.5189 0.6572 0.6572 0.8068 0.8068 0.9604 0.9604 1.1524 1.1524 1.4435 1.4435 1.6265 1.6265 2.0977 2.0977 2.3211 2.3211 2.4828 2.4828 2.7434 2.7434 4.5984 4.5984 5.5655 5.5655 5.7350 5.7350 5.8664 5.8664 6.1499 6.1499 9.0047 9.0047 9.2926 9.2926 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 0.0000 0.0000 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 0.1751 0.2616 ( 12166 PWs) bands (ev): -80.8321 -80.8321 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6294 -14.6294 -14.6101 -14.6101 -12.7031 -12.7031 -12.5792 -12.5792 -11.0376 -11.0376 -10.7778 -10.7778 -8.9154 -8.9154 -8.8496 -8.8496 -3.6367 -3.6367 -3.3061 -3.3061 -3.2287 -3.2287 -2.7170 -2.7170 -2.0862 -2.0862 -1.5475 -1.5475 -1.2627 -1.2627 -0.3857 -0.3857 -0.3303 -0.3303 -0.2655 -0.2655 -0.0359 -0.0359 0.2808 0.2808 0.5167 0.5167 0.5880 0.5880 0.7194 0.7194 0.8821 0.8821 0.9666 0.9666 1.2794 1.2794 1.4797 1.4797 1.6515 1.6515 2.1065 2.1065 2.3061 2.3061 2.4761 2.4761 2.7289 2.7289 4.8008 4.8008 5.4085 5.4085 5.6500 5.6500 5.7447 5.7447 5.8587 5.8587 9.1088 9.1088 9.2138 9.2138 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 0.0000 0.0000 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 0.1751-0.1085 ( 12160 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6633 -14.6633 -14.5752 -14.5752 -12.6798 -12.6798 -12.6026 -12.6026 -11.0393 -11.0393 -10.7789 -10.7789 -9.0076 -9.0076 -8.7500 -8.7500 -3.5337 -3.5337 -3.4918 -3.4918 -3.2190 -3.2190 -2.6358 -2.6358 -2.1052 -2.1052 -1.5131 -1.5131 -1.2629 -1.2629 -0.6224 -0.6224 -0.2845 -0.2845 -0.1283 -0.1283 0.0170 0.0170 0.3396 0.3396 0.5105 0.5105 0.5929 0.5929 0.6380 0.6380 0.9055 0.9055 1.0173 1.0173 1.1988 1.1988 1.5139 1.5139 1.6405 1.6405 2.1235 2.1235 2.2798 2.2798 2.4682 2.4682 2.7100 2.7100 4.7973 4.7973 5.3730 5.3730 5.5724 5.5724 5.6673 5.6673 6.0778 6.0778 9.0317 9.0317 9.2321 9.2321 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 0.0000 0.0000 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 = 0.2000-0.3029-0.0520 ( 12149 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6278 -14.6278 -14.6088 -14.6088 -12.6853 -12.6853 -12.6065 -12.6065 -11.0307 -11.0307 -10.7772 -10.7772 -8.9352 -8.9352 -8.8371 -8.8371 -3.6353 -3.6353 -3.2675 -3.2675 -3.2219 -3.2219 -2.6559 -2.6559 -2.0743 -2.0743 -1.6383 -1.6383 -1.3684 -1.3684 -0.4932 -0.4932 -0.2780 -0.2780 -0.1028 -0.1028 0.1452 0.1452 0.3026 0.3026 0.4690 0.4690 0.5274 0.5274 0.6580 0.6580 0.8031 0.8031 0.9002 0.9002 1.3006 1.3006 1.4935 1.4935 1.6086 1.6086 2.1690 2.1690 2.3056 2.3056 2.5569 2.5569 2.7517 2.7517 4.5627 4.5627 5.4143 5.4143 5.5555 5.5555 5.8580 5.8580 6.0041 6.0041 8.8989 8.8989 9.1322 9.1322 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 0.0000 0.0000 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 = 0.2000-0.3029 0.1330 ( 12177 PWs) bands (ev): -80.8321 -80.8321 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6432 -14.6432 -14.5898 -14.5898 -12.7266 -12.7266 -12.5692 -12.5692 -11.0601 -11.0601 -10.7638 -10.7638 -8.9358 -8.9358 -8.7880 -8.7880 -3.6037 -3.6037 -3.3948 -3.3948 -3.2521 -3.2521 -2.7600 -2.7600 -2.1612 -2.1612 -1.4955 -1.4955 -1.3282 -1.3282 -0.4811 -0.4811 -0.1495 -0.1495 -0.0993 -0.0993 0.0800 0.0800 0.2644 0.2644 0.4102 0.4102 0.5697 0.5697 0.6518 0.6518 0.8874 0.8874 1.0879 1.0879 1.3680 1.3680 1.4956 1.4956 1.5976 1.5976 2.1727 2.1727 2.2863 2.2863 2.5439 2.5439 2.7343 2.7343 4.7544 4.7544 5.3183 5.3183 5.3822 5.3822 5.5198 5.5198 5.9466 5.9466 9.0328 9.0328 9.1068 9.1068 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 0.0000 0.0000 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 = 0.2000-0.3029-0.2370 ( 12171 PWs) bands (ev): -80.8321 -80.8321 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6341 -14.6341 -14.5995 -14.5995 -12.7122 -12.7122 -12.5837 -12.5837 -11.0660 -11.0660 -10.7568 -10.7568 -8.9342 -8.9342 -8.7885 -8.7885 -3.6030 -3.6030 -3.4170 -3.4170 -3.2440 -3.2440 -2.7379 -2.7379 -2.0868 -2.0868 -1.7057 -1.7057 -1.2582 -1.2582 -0.6065 -0.6065 -0.1610 -0.1610 -0.0138 -0.0138 0.2104 0.2104 0.3002 0.3002 0.4139 0.4139 0.5986 0.5986 0.6481 0.6481 0.9643 0.9643 1.0375 1.0375 1.3383 1.3383 1.5472 1.5472 1.6124 1.6124 2.0375 2.0375 2.2553 2.2553 2.5519 2.5519 2.7468 2.7468 4.7601 4.7601 5.3034 5.3034 5.3427 5.3427 5.5120 5.5120 6.0002 6.0002 8.9343 8.9343 9.1991 9.1991 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 0.0000 0.0000 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 = 0.2000-0.1436-0.0091 ( 12134 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6677 -14.6677 -14.5723 -14.5723 -12.6617 -12.6617 -12.6181 -12.6181 -11.0230 -11.0230 -10.7901 -10.7901 -9.0289 -9.0289 -8.7390 -8.7390 -3.5968 -3.5968 -3.3634 -3.3634 -3.2674 -3.2674 -2.6269 -2.6269 -2.1446 -2.1446 -1.5002 -1.5002 -1.4173 -1.4173 -0.5284 -0.5284 -0.3344 -0.3344 0.0079 0.0079 0.0898 0.0898 0.3410 0.3410 0.5034 0.5034 0.5538 0.5538 0.7650 0.7650 0.8014 0.8014 0.8813 0.8813 1.2968 1.2968 1.4592 1.4592 1.5965 1.5965 2.2140 2.2140 2.3709 2.3709 2.5867 2.5867 2.7960 2.7960 4.4986 4.4986 5.1229 5.1229 5.5342 5.5342 5.8107 5.8107 6.0507 6.0507 8.7014 8.7014 9.0976 9.0976 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 0.0000 0.0000 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 = 0.2000-0.1436 0.1759 ( 12153 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6472 -14.6472 -14.5909 -14.5909 -12.7017 -12.7017 -12.5828 -12.5828 -11.0428 -11.0428 -10.7872 -10.7872 -8.9510 -8.9510 -8.7660 -8.7660 -3.5310 -3.5310 -3.4933 -3.4933 -3.2900 -3.2900 -2.7869 -2.7869 -2.1126 -2.1126 -1.6396 -1.6396 -1.3595 -1.3595 -0.5032 -0.5032 -0.1680 -0.1680 0.0841 0.0841 0.2366 0.2366 0.3615 0.3615 0.4247 0.4247 0.4949 0.4949 0.7166 0.7166 0.8795 0.8795 1.0487 1.0487 1.3931 1.3931 1.4873 1.4873 1.6455 1.6455 2.0932 2.0932 2.3033 2.3033 2.5810 2.5810 2.8002 2.8002 4.6773 4.6773 5.0385 5.0385 5.3812 5.3812 5.4985 5.4985 5.9434 5.9434 8.8805 8.8805 9.0369 9.0369 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 0.0000 0.0000 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 = 0.2000-0.1436-0.1942 ( 12153 PWs) bands (ev): -80.8320 -80.8320 -49.6960 -49.6960 -45.4962 -45.4962 -44.8457 -44.8457 -14.6389 -14.6389 -14.5997 -14.5997 -12.7002 -12.7002 -12.5845 -12.5845 -11.0530 -11.0530 -10.7712 -10.7712 -8.9522 -8.9522 -8.7727 -8.7727 -3.6472 -3.6472 -3.3410 -3.3410 -3.3106 -3.3106 -2.7736 -2.7736 -2.0663 -2.0663 -1.7376 -1.7376 -1.3300 -1.3300 -0.4162 -0.4162 -0.1481 -0.1481 -0.0979 -0.0979 0.1161 0.1161 0.3420 0.3420 0.4768 0.4768 0.5975 0.5975 0.7160 0.7160 0.9314 0.9314 1.0787 1.0787 1.4038 1.4038 1.5057 1.5057 1.6183 1.6183 2.0545 2.0545 2.2838 2.2838 2.5930 2.5930 2.8094 2.8094 4.7301 4.7301 5.0962 5.0962 5.3928 5.3928 5.5259 5.5259 5.8096 5.8096 8.7925 8.7925 9.0094 9.0094 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 0.0000 0.0000 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 0.0315 0.0674 ( 12167 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6210 -14.6210 -14.5626 -14.5626 -12.6316 -12.6316 -12.6034 -12.6034 -10.9519 -10.9519 -10.8307 -10.8307 -9.0847 -9.0847 -8.7545 -8.7545 -3.5169 -3.5169 -3.4647 -3.4647 -3.3392 -3.3392 -2.5998 -2.5998 -2.2954 -2.2954 -1.9603 -1.9603 -1.3992 -1.3992 -0.5559 -0.5559 -0.4632 -0.4632 -0.0171 -0.0171 0.0471 0.0471 0.3309 0.3309 0.4141 0.4141 0.5420 0.5420 0.6884 0.6884 0.8137 0.8137 1.0313 1.0313 1.3335 1.3335 1.3867 1.3867 1.5215 1.5215 2.1495 2.1495 2.4217 2.4217 2.5060 2.5060 2.8884 2.8884 4.7505 4.7505 5.0874 5.0874 5.5962 5.5962 5.7952 5.7952 6.0724 6.0724 9.3899 9.3899 9.5512 9.5512 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 0.0000 0.0000 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 0.0315 0.2524 ( 12170 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6072 -14.6072 -14.5744 -14.5744 -12.6472 -12.6472 -12.5936 -12.5936 -10.9510 -10.9510 -10.8498 -10.8498 -9.0033 -9.0033 -8.7868 -8.7868 -3.5788 -3.5788 -3.4482 -3.4482 -3.3661 -3.3661 -2.7432 -2.7432 -2.3525 -2.3525 -1.8835 -1.8835 -1.3129 -1.3129 -0.4794 -0.4794 -0.3850 -0.3850 -0.1893 -0.1893 -0.0564 -0.0564 0.2857 0.2857 0.4821 0.4821 0.6499 0.6499 0.7142 0.7142 0.8766 0.8766 1.0667 1.0667 1.3740 1.3740 1.5064 1.5064 1.6056 1.6056 2.0730 2.0730 2.4431 2.4431 2.5238 2.5238 2.8670 2.8670 4.8800 4.8800 5.1097 5.1097 5.4195 5.4195 5.6346 5.6346 5.7982 5.7982 9.2085 9.2085 9.4354 9.4354 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 0.0000 0.0000 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 0.0315-0.1176 ( 12154 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6281 -14.6281 -14.5527 -14.5527 -12.6412 -12.6412 -12.5998 -12.5998 -10.9603 -10.9603 -10.8391 -10.8391 -9.0405 -9.0405 -8.7510 -8.7510 -3.5917 -3.5917 -3.4549 -3.4549 -3.3731 -3.3731 -2.6810 -2.6810 -2.4221 -2.4221 -1.7745 -1.7745 -1.3497 -1.3497 -0.3896 -0.3896 -0.3653 -0.3653 -0.2873 -0.2873 -0.0673 -0.0673 0.1713 0.1713 0.5141 0.5141 0.6045 0.6045 0.7782 0.7782 0.9148 0.9148 0.9753 0.9753 1.3963 1.3963 1.4725 1.4725 1.6160 1.6160 2.1226 2.1226 2.4798 2.4798 2.5051 2.5051 2.8677 2.8677 4.9074 4.9074 5.0983 5.0983 5.4835 5.4835 5.6128 5.6128 5.7516 5.7516 9.2849 9.2849 9.4695 9.4695 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 0.0000 0.0000 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 0.1908 0.1103 ( 12171 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6050 -14.6050 -14.5761 -14.5761 -12.6433 -12.6433 -12.5986 -12.5986 -10.9556 -10.9556 -10.8189 -10.8189 -9.0475 -9.0475 -8.8161 -8.8161 -3.5646 -3.5646 -3.3557 -3.3557 -3.2624 -3.2624 -2.5808 -2.5808 -2.3158 -2.3158 -1.9449 -1.9449 -1.3827 -1.3827 -0.5094 -0.5094 -0.4500 -0.4500 -0.0569 -0.0569 0.0759 0.0759 0.1649 0.1649 0.3134 0.3134 0.4827 0.4827 0.6718 0.6718 0.8122 0.8122 1.0036 1.0036 1.1831 1.1831 1.4910 1.4910 1.6005 1.6005 2.1619 2.1619 2.3530 2.3530 2.4559 2.4559 2.8332 2.8332 4.7130 4.7130 5.5288 5.5288 5.6950 5.6950 5.8691 5.8691 6.1067 6.1067 9.2663 9.2663 9.6714 9.6714 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 0.0000 0.0000 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 0.1908 0.2953 ( 12167 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6105 -14.6105 -14.5680 -14.5680 -12.6568 -12.6568 -12.5906 -12.5906 -10.9636 -10.9636 -10.8289 -10.8289 -8.9889 -8.9889 -8.8254 -8.8254 -3.6075 -3.6075 -3.3825 -3.3825 -3.2956 -3.2956 -2.6867 -2.6867 -2.3968 -2.3968 -1.7794 -1.7794 -1.3544 -1.3544 -0.4774 -0.4774 -0.3035 -0.3035 -0.2126 -0.2126 -0.1614 -0.1614 0.3130 0.3130 0.3905 0.3905 0.4599 0.4599 0.7981 0.7981 0.8777 0.8777 0.9446 0.9446 1.2144 1.2144 1.5638 1.5638 1.6376 1.6376 2.1190 2.1190 2.4075 2.4075 2.4869 2.4869 2.8134 2.8134 4.8900 4.8900 5.3267 5.3267 5.6319 5.6319 5.7556 5.7556 5.8562 5.8562 9.2131 9.2131 9.5950 9.5950 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 0.0000 0.0000 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 0.1908-0.0748 ( 12182 PWs) bands (ev): -80.8321 -80.8321 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6178 -14.6178 -14.5605 -14.5605 -12.6354 -12.6354 -12.6122 -12.6122 -10.9655 -10.9655 -10.8265 -10.8265 -9.0466 -9.0466 -8.7627 -8.7627 -3.5619 -3.5619 -3.4923 -3.4923 -3.2617 -3.2617 -2.6306 -2.6306 -2.3634 -2.3634 -1.9474 -1.9474 -1.3008 -1.3008 -0.5624 -0.5624 -0.3904 -0.3904 -0.1060 -0.1060 -0.0026 -0.0026 0.2337 0.2337 0.3462 0.3462 0.5640 0.5640 0.8159 0.8159 0.9730 0.9730 0.9988 0.9988 1.2607 1.2607 1.4675 1.4675 1.6031 1.6031 2.1440 2.1440 2.2948 2.2948 2.4295 2.4295 2.8272 2.8272 4.8772 4.8772 5.3771 5.3771 5.5648 5.5648 5.6630 5.6630 6.0192 6.0192 9.3193 9.3193 9.4306 9.4306 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 0.0000 0.0000 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 = 0.4000-0.2871-0.0183 ( 12164 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6039 -14.6039 -14.5738 -14.5738 -12.6447 -12.6447 -12.6056 -12.6056 -10.9655 -10.9655 -10.8079 -10.8079 -8.9990 -8.9990 -8.8638 -8.8638 -3.5994 -3.5994 -3.2730 -3.2730 -3.2603 -3.2603 -2.5977 -2.5977 -2.4165 -2.4165 -1.8100 -1.8100 -1.4106 -1.4106 -0.4675 -0.4675 -0.3501 -0.3501 -0.1251 -0.1251 0.0010 0.0010 0.1215 0.1215 0.3591 0.3591 0.4589 0.4589 0.6535 0.6535 0.7833 0.7833 0.9449 0.9449 1.2507 1.2507 1.4752 1.4752 1.5333 1.5333 2.2002 2.2002 2.3987 2.3987 2.4796 2.4796 2.8652 2.8652 4.5415 4.5415 5.6356 5.6356 5.8302 5.8302 5.9145 5.9145 5.9828 5.9828 9.2464 9.2464 9.5680 9.5680 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 0.0000 0.0000 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 = 0.4000-0.2871 0.1667 ( 12174 PWs) bands (ev): -80.8321 -80.8321 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6044 -14.6044 -14.5706 -14.5706 -12.6703 -12.6703 -12.5853 -12.5853 -10.9775 -10.9775 -10.8137 -10.8137 -9.0060 -9.0060 -8.8017 -8.8017 -3.5985 -3.5985 -3.4258 -3.4258 -3.2271 -3.2271 -2.6879 -2.6879 -2.3895 -2.3895 -1.9090 -1.9090 -1.4029 -1.4029 -0.5427 -0.5427 -0.1993 -0.1993 -0.1043 -0.1043 0.0682 0.0682 0.2132 0.2132 0.3576 0.3576 0.4871 0.4871 0.7983 0.7983 0.8634 0.8634 0.9884 0.9884 1.2543 1.2543 1.4925 1.4925 1.5526 1.5526 2.1783 2.1783 2.3131 2.3131 2.4074 2.4074 2.8672 2.8672 4.7442 4.7442 5.3661 5.3661 5.6598 5.6598 5.7056 5.7056 6.0281 6.0281 9.1836 9.1836 9.5027 9.5027 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 0.0000 0.0000 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 = 0.4000-0.2871-0.2033 ( 12179 PWs) bands (ev): -80.8321 -80.8321 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.5937 -14.5937 -14.5817 -14.5817 -12.6513 -12.6513 -12.6043 -12.6043 -10.9849 -10.9849 -10.8058 -10.8058 -9.0054 -9.0054 -8.8015 -8.8015 -3.5932 -3.5932 -3.4446 -3.4446 -3.2216 -3.2216 -2.6482 -2.6482 -2.3548 -2.3548 -2.0387 -2.0387 -1.3635 -1.3635 -0.6388 -0.6388 -0.2007 -0.2007 -0.0786 -0.0786 0.1890 0.1890 0.2842 0.2842 0.3386 0.3386 0.4490 0.4490 0.7799 0.7799 0.8747 0.8747 0.9976 0.9976 1.3039 1.3039 1.4664 1.4664 1.6026 1.6026 2.1515 2.1515 2.2329 2.2329 2.3925 2.3925 2.8706 2.8706 4.7636 4.7636 5.3333 5.3333 5.6082 5.6082 5.7523 5.7523 6.0520 6.0520 9.1716 9.1716 9.3760 9.3760 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 0.0000 0.0000 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 = 0.4000-0.1278 0.0246 ( 12161 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6197 -14.6197 -14.5606 -14.5606 -12.6306 -12.6306 -12.6128 -12.6128 -10.9626 -10.9626 -10.8189 -10.8189 -9.0546 -9.0546 -8.7838 -8.7838 -3.5856 -3.5856 -3.3724 -3.3724 -3.3103 -3.3103 -2.6182 -2.6182 -2.4172 -2.4172 -1.8226 -1.8226 -1.4085 -1.4085 -0.5084 -0.5084 -0.3957 -0.3957 -0.0684 -0.0684 0.1019 0.1019 0.2344 0.2344 0.3980 0.3980 0.5137 0.5137 0.6316 0.6316 0.7862 0.7862 0.9919 0.9919 1.2545 1.2545 1.4265 1.4265 1.6093 1.6093 2.1963 2.1963 2.4099 2.4099 2.5174 2.5174 2.9121 2.9121 4.5823 4.5823 5.2474 5.2474 5.6117 5.6117 5.8641 5.8641 6.0041 6.0041 9.3090 9.3090 9.5734 9.5734 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 0.0000 0.0000 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 = 0.4000-0.1278 0.2096 ( 12166 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.5994 -14.5994 -14.5787 -14.5787 -12.6624 -12.6624 -12.5867 -12.5867 -10.9683 -10.9683 -10.8312 -10.8312 -9.0157 -9.0157 -8.7677 -8.7677 -3.5608 -3.5608 -3.4959 -3.4959 -3.3036 -3.3036 -2.7429 -2.7429 -2.3237 -2.3237 -2.0440 -2.0440 -1.3548 -1.3548 -0.5054 -0.5054 -0.2869 -0.2869 0.0048 0.0048 0.0646 0.0646 0.2608 0.2608 0.4169 0.4169 0.5139 0.5139 0.8154 0.8154 0.8939 0.8939 1.0842 1.0842 1.3409 1.3409 1.4602 1.4602 1.6347 1.6347 2.0680 2.0680 2.3227 2.3227 2.4664 2.4664 2.9098 2.9098 4.7545 4.7545 5.2418 5.2418 5.4121 5.4121 5.5419 5.5419 5.9447 5.9447 9.2223 9.2223 9.2862 9.2862 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 0.0000 0.0000 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 = 0.4000-0.1278-0.1605 ( 12165 PWs) bands (ev): -80.8320 -80.8320 -49.6961 -49.6961 -45.4963 -45.4963 -44.8458 -44.8458 -14.6142 -14.6142 -14.5637 -14.5637 -12.6536 -12.6536 -12.5954 -12.5954 -10.9817 -10.9817 -10.8164 -10.8164 -8.9999 -8.9999 -8.7892 -8.7892 -3.6117 -3.6117 -3.4138 -3.4138 -3.3392 -3.3392 -2.7008 -2.7008 -2.4282 -2.4282 -1.8619 -1.8619 -1.4092 -1.4092 -0.5208 -0.5208 -0.2024 -0.2024 -0.0852 -0.0852 -0.0132 -0.0132 0.3478 0.3478 0.3829 0.3829 0.5272 0.5272 0.7160 0.7160 0.8545 0.8545 1.0635 1.0635 1.3142 1.3142 1.4375 1.4375 1.6930 1.6930 2.0945 2.0945 2.4258 2.4258 2.4751 2.4751 2.9137 2.9137 4.8035 4.8035 5.1625 5.1625 5.5285 5.5285 5.5470 5.5470 5.8258 5.8258 9.1761 9.1761 9.3153 9.3153 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 0.0000 0.0000 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 4.0388 ev ! total energy = -509.16594660 Ry Harris-Foulkes estimate = -509.16594660 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -321.02919132 Ry hartree contribution = 184.01202413 Ry xc contribution = -105.73066106 Ry ewald contribution = -266.41811834 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PdxSCl3x2.save init_run : 4.34s CPU 4.66s WALL ( 1 calls) electrons : 158.16s CPU 162.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.36s CPU 3.52s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 129.45s CPU 130.90s WALL ( 13 calls) sum_band : 25.14s CPU 26.83s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.16s WALL ( 13 calls) newd : 3.42s CPU 5.03s WALL ( 13 calls) mix_rho : 0.11s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.46s WALL ( 837 calls) cegterg : 123.17s CPU 124.52s WALL ( 403 calls) Called by sum_band: sum_band:bec : 4.04s CPU 4.10s WALL ( 403 calls) addusdens : 2.38s CPU 3.87s WALL ( 13 calls) Called by *egterg: h_psi : 89.05s CPU 90.15s WALL ( 1444 calls) s_psi : 6.22s CPU 6.21s WALL ( 1444 calls) g_psi : 0.10s CPU 0.11s WALL ( 1010 calls) cdiaghg : 20.30s CPU 20.29s WALL ( 1382 calls) cegterg:over : 4.04s CPU 4.00s WALL ( 1010 calls) cegterg:upda : 2.50s CPU 2.61s WALL ( 1010 calls) cegterg:last : 1.00s CPU 1.14s WALL ( 403 calls) cdiaghg:chol : 0.87s CPU 0.91s WALL ( 1382 calls) cdiaghg:inve : 0.56s CPU 0.58s WALL ( 1382 calls) cdiaghg:para : 1.08s CPU 1.20s WALL ( 2764 calls) Called by h_psi: h_psi:vloc : 75.63s CPU 76.86s WALL ( 1444 calls) h_psi:vnl : 13.16s CPU 13.08s WALL ( 1444 calls) add_vuspsi : 6.72s CPU 6.94s WALL ( 1444 calls) General routines calbec : 8.91s CPU 8.54s WALL ( 1847 calls) fft : 0.51s CPU 0.51s WALL ( 397 calls) ffts : 0.04s CPU 0.05s WALL ( 104 calls) fftw : 85.61s CPU 87.07s WALL ( 417276 calls) interpolate : 0.14s CPU 0.16s WALL ( 104 calls) Parallel routines fft_scatter : 48.59s CPU 49.42s WALL ( 417777 calls) PWSCF : 2m51.30s CPU 2m58.79s WALL This run was terminated on: 9:39:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=