Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:46 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 73 20 8604 3791 554 Max 127 74 21 8609 3815 559 Sum 4549 2633 729 309829 137001 19971 bravais-lattice index = 14 lattice parameter (alat) = 11.5859 a.u. unit-cell volume = 3146.4062 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.585910 celldm(2)= 1.311858 celldm(3)= 1.663187 celldm(4)= 0.374445 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.311858 0.000000 ) a(3) = ( 0.000000 0.622772 1.542189 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.762278 -0.307825 ) b(3) = ( 0.000000 0.000000 0.648429 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.3113858 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7710945 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.3113858 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7710945 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2161430), wk = 0.0333333 k( 3) = ( 0.0000000 0.1905694 -0.0769564), wk = 0.0333333 k( 4) = ( 0.0000000 0.1905694 0.1391866), wk = 0.0333333 k( 5) = ( 0.0000000 0.1905694 -0.2930994), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3811389 0.1539127), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3811389 0.3700557), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2161430), wk = 0.0666667 k( 10) = ( 0.2000000 0.1905694 -0.0769564), wk = 0.0666667 k( 11) = ( 0.2000000 0.1905694 0.1391866), wk = 0.0666667 k( 12) = ( 0.2000000 0.1905694 -0.2930994), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3811389 0.1539127), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3811389 0.3700557), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2161430), wk = 0.0666667 k( 17) = ( 0.4000000 0.1905694 -0.0769564), wk = 0.0666667 k( 18) = ( 0.4000000 0.1905694 0.1391866), wk = 0.0666667 k( 19) = ( 0.4000000 0.1905694 -0.2930994), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3811389 0.1539127), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3811389 0.3700557), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 309829 G-vectors FFT dimensions: ( 72, 90, 120) Smooth grid: 137001 G-vectors FFT dimensions: ( 54, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.27 Mb ( 968, 154) NL pseudopotentials 3.84 Mb ( 484, 520) Each V/rho on FFT grid 0.40 Mb ( 25920) Each G-vector array 0.07 Mb ( 8605) G-vector shells 0.07 Mb ( 8605) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.10 Mb ( 968, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.44 Mb ( 520, 2, 154) Arrays for rho mixing 3.16 Mb ( 25920, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 127.99901, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 106.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 38.6 secs total energy = -625.60359940 Ry Harris-Foulkes estimate = -627.54555653 Ry estimated scf accuracy < 2.56713612 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 77.2 secs total energy = -625.84902044 Ry Harris-Foulkes estimate = -628.09711227 Ry estimated scf accuracy < 5.16866671 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 3.0 total cpu time spent up to now is 104.7 secs total energy = -626.89537565 Ry Harris-Foulkes estimate = -626.99290633 Ry estimated scf accuracy < 0.21931501 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 3.0 total cpu time spent up to now is 131.9 secs total energy = -626.94258624 Ry Harris-Foulkes estimate = -626.95187388 Ry estimated scf accuracy < 0.02269340 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 3.6 total cpu time spent up to now is 160.6 secs total energy = -626.94643578 Ry Harris-Foulkes estimate = -626.94687528 Ry estimated scf accuracy < 0.00110559 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-07, avg # of iterations = 9.8 total cpu time spent up to now is 202.1 secs total energy = -626.94671685 Ry Harris-Foulkes estimate = -626.94688368 Ry estimated scf accuracy < 0.00034794 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 2.0 total cpu time spent up to now is 226.7 secs total energy = -626.94678658 Ry Harris-Foulkes estimate = -626.94679953 Ry estimated scf accuracy < 0.00002964 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 253.8 secs total energy = -626.94679367 Ry Harris-Foulkes estimate = -626.94679376 Ry estimated scf accuracy < 0.00000048 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 3.1 total cpu time spent up to now is 285.8 secs total energy = -626.94679390 Ry Harris-Foulkes estimate = -626.94679391 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-11, avg # of iterations = 2.9 total cpu time spent up to now is 312.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17143 PWs) bands (ev): -18.7546 -18.7546 -18.7410 -18.7410 -16.1676 -16.1676 -16.1643 -16.1643 -14.4037 -14.4037 -14.3868 -14.3868 -13.8109 -13.8109 -13.6715 -13.6715 -13.1032 -13.1032 -12.9104 -12.9104 -12.9049 -12.9049 -12.8998 -12.8998 -12.2653 -12.2653 -12.1721 -12.1721 -12.0643 -12.0643 -12.0314 -12.0314 -8.4645 -8.4645 -8.4576 -8.4576 -7.0453 -7.0453 -6.6958 -6.6958 -4.6813 -4.6813 -4.6757 -4.6757 -4.1080 -4.1080 -3.8689 -3.8689 -3.6281 -3.6281 -3.5115 -3.5115 -3.3982 -3.3982 -3.2930 -3.2930 -3.2084 -3.2084 -2.9576 -2.9576 -2.0213 -2.0213 -1.9948 -1.9948 -1.2258 -1.2258 -1.1995 -1.1995 -1.1117 -1.1117 -1.1037 -1.1037 -1.0844 -1.0844 -0.7315 -0.7315 -0.6889 -0.6889 -0.6001 -0.6001 -0.5178 -0.5178 -0.3764 -0.3764 -0.3047 -0.3047 -0.2806 -0.2806 -0.1299 -0.1299 -0.0526 -0.0526 0.0247 0.0247 0.0974 0.0974 0.1183 0.1183 0.1221 0.1221 0.3063 0.3063 0.3164 0.3164 0.4131 0.4131 0.5146 0.5146 0.5387 0.5387 0.5779 0.5779 0.6424 0.6424 0.7246 0.7246 0.8303 0.8303 0.8360 0.8360 0.9078 0.9078 0.9902 0.9902 1.0007 1.0007 1.0111 1.0111 3.9078 3.9078 4.2626 4.2626 4.5556 4.5556 4.5916 4.5916 7.1661 7.1661 7.2289 7.2289 7.2842 7.2842 7.4883 7.4883 7.5318 7.5318 7.7034 7.7034 7.7085 7.7085 8.1874 8.1874 8.5157 8.5165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2161 ( 17150 PWs) bands (ev): -18.7512 -18.7512 -18.7444 -18.7444 -16.1667 -16.1667 -16.1651 -16.1651 -14.3995 -14.3995 -14.3911 -14.3911 -13.7820 -13.7820 -13.7139 -13.7139 -13.0451 -13.0451 -12.9452 -12.9452 -12.9091 -12.9091 -12.9066 -12.9066 -12.2419 -12.2419 -12.1953 -12.1953 -12.0560 -12.0560 -12.0395 -12.0395 -8.4629 -8.4629 -8.4595 -8.4595 -6.9614 -6.9614 -6.7869 -6.7869 -4.6820 -4.6820 -4.6792 -4.6792 -4.0546 -4.0546 -3.9359 -3.9359 -3.5905 -3.5905 -3.5299 -3.5299 -3.3991 -3.3991 -3.3581 -3.3581 -3.1153 -3.1153 -3.0035 -3.0035 -2.0112 -2.0112 -1.9987 -1.9987 -1.2415 -1.2415 -1.1778 -1.1778 -1.1288 -1.1288 -1.0476 -1.0476 -0.9727 -0.9727 -0.8433 -0.8433 -0.7108 -0.7108 -0.5839 -0.5839 -0.4342 -0.4342 -0.3669 -0.3669 -0.3046 -0.3046 -0.1339 -0.1339 -0.1099 -0.1099 -0.0888 -0.0888 0.0064 0.0064 0.0521 0.0521 0.0575 0.0575 0.1105 0.1105 0.2805 0.2805 0.2960 0.2960 0.4358 0.4358 0.5091 0.5091 0.5533 0.5533 0.5640 0.5640 0.6665 0.6665 0.7267 0.7267 0.7775 0.7775 0.8418 0.8418 0.8664 0.8664 0.9374 0.9374 0.9681 0.9681 0.9992 0.9992 4.0316 4.0316 4.1999 4.1999 4.5725 4.5725 4.5896 4.5896 7.1713 7.1713 7.1958 7.1958 7.3195 7.3195 7.4499 7.4499 7.5381 7.5381 7.5679 7.5679 7.9438 7.9438 8.1643 8.1643 8.5425 8.5451 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1906-0.0770 ( 17112 PWs) bands (ev): -18.7539 -18.7539 -18.7409 -18.7409 -16.1675 -16.1675 -16.1644 -16.1644 -14.4349 -14.4349 -14.4091 -14.4091 -13.7499 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7.2219 7.3667 7.3667 7.5351 7.5351 7.6616 7.6616 7.8493 7.8493 8.2514 8.2514 8.4042 8.4042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1906 0.1392 ( 17124 PWs) bands (ev): -18.7509 -18.7509 -18.7439 -18.7439 -16.1668 -16.1668 -16.1651 -16.1651 -14.4312 -14.4312 -14.4122 -14.4122 -13.7511 -13.7511 -13.6672 -13.6672 -13.0612 -13.0612 -12.9492 -12.9492 -12.9102 -12.9102 -12.8950 -12.8950 -12.2377 -12.2377 -12.1685 -12.1685 -12.0849 -12.0849 -12.0444 -12.0444 -8.5243 -8.5243 -8.4868 -8.4868 -6.9375 -6.9375 -6.7269 -6.7269 -4.6514 -4.6514 -4.6375 -4.6375 -4.0337 -4.0337 -3.9089 -3.9089 -3.5612 -3.5612 -3.5143 -3.5143 -3.4191 -3.4191 -3.3806 -3.3806 -3.1396 -3.1396 -3.0182 -3.0182 -2.1276 -2.1276 -2.1152 -2.1152 -1.3091 -1.3091 -1.2749 -1.2749 -1.0181 -1.0181 -0.9573 -0.9573 -0.9314 -0.9314 -0.8138 -0.8138 -0.6963 -0.6963 -0.5426 -0.5426 -0.5191 -0.5191 -0.3964 -0.3964 -0.2780 -0.2780 -0.1952 -0.1952 -0.1706 -0.1706 -0.1133 -0.1133 -0.0162 -0.0162 0.0352 0.0352 0.1235 0.1235 0.1823 0.1823 0.2367 0.2367 0.3346 0.3346 0.4363 0.4363 0.4521 0.4521 0.4984 0.4984 0.5660 0.5660 0.6922 0.6922 0.7525 0.7525 0.8063 0.8063 0.8692 0.8692 0.8900 0.8900 0.9902 0.9902 1.0001 1.0001 1.0344 1.0344 4.0807 4.0807 4.3043 4.3043 4.5488 4.5488 4.5597 4.5597 7.1336 7.1336 7.1598 7.1598 7.3094 7.3094 7.3306 7.3306 7.4578 7.4578 7.6079 7.6079 8.0048 8.0048 8.2540 8.2540 8.3860 8.3860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1906-0.2931 ( 17122 PWs) bands (ev): -18.7504 -18.7504 -18.7444 -18.7444 -16.1667 -16.1667 -16.1652 -16.1652 -14.4436 -14.4436 -14.3988 -14.3988 -13.7145 -13.7145 -13.7135 -13.7135 -12.9939 -12.9939 -12.9712 -12.9712 -12.9609 -12.9609 -12.8820 -12.8820 -12.2029 -12.2029 -12.1996 -12.1996 -12.0853 -12.0853 -12.0470 -12.0470 -8.5675 -8.5675 -8.4402 -8.4402 -6.8581 -6.8581 -6.8169 -6.8169 -4.6626 -4.6626 -4.6283 -4.6283 -4.0192 -4.0192 -3.9022 -3.9022 -3.5771 -3.5771 -3.5062 -3.5062 -3.4079 -3.4079 -3.3910 -3.3910 -3.1156 -3.1156 -3.0634 -3.0634 -2.1817 -2.1817 -2.0560 -2.0560 -1.3653 -1.3653 -1.1253 -1.1253 -1.0766 -1.0766 -0.9441 -0.9441 -0.9270 -0.9270 -0.7952 -0.7952 -0.6644 -0.6644 -0.6466 -0.6466 -0.4497 -0.4497 -0.3194 -0.3194 -0.2514 -0.2514 -0.2198 -0.2198 -0.2026 -0.2026 -0.0724 -0.0724 -0.0044 -0.0044 0.0609 0.0609 0.0828 0.0828 0.0909 0.0909 0.2238 0.2238 0.3331 0.3331 0.3986 0.3986 0.4849 0.4849 0.4962 0.4962 0.5783 0.5783 0.6857 0.6857 0.7486 0.7486 0.7710 0.7710 0.8788 0.8788 0.9179 0.9179 0.9527 0.9527 0.9651 0.9651 1.0206 1.0206 4.2060 4.2060 4.2181 4.2181 4.5590 4.5590 4.5632 4.5632 7.0992 7.0992 7.1923 7.1923 7.2348 7.2348 7.3679 7.3679 7.4808 7.4808 7.6567 7.6567 8.0318 8.0318 8.1723 8.1723 8.4173 8.4173 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3811 0.1539 ( 17138 PWs) bands (ev): -18.7532 -18.7532 -18.7408 -18.7408 -16.1675 -16.1675 -16.1645 -16.1645 -14.4757 -14.4757 -14.4145 -14.4145 -13.6960 -13.6960 -13.6610 -13.6610 -13.0111 -13.0111 -12.9972 -12.9972 -12.9136 -12.9136 -12.8945 -12.8945 -12.1872 -12.1872 -12.1672 -12.1672 -12.1147 -12.1147 -12.0675 -12.0675 -8.6339 -8.6339 -8.4561 -8.4561 -6.8827 -6.8827 -6.7197 -6.7197 -4.6302 -4.6302 -4.5839 -4.5839 -4.0391 -4.0391 -3.7601 -3.7601 -3.6198 -3.6198 -3.4551 -3.4551 -3.4373 -3.4373 -3.3421 -3.3421 -3.2450 -3.2450 -3.0727 -3.0727 -2.3207 -2.3207 -2.1298 -2.1298 -1.3536 -1.3536 -1.3105 -1.3105 -0.9906 -0.9906 -0.8681 -0.8681 -0.8470 -0.8470 -0.7090 -0.7090 -0.5918 -0.5918 -0.5615 -0.5615 -0.5326 -0.5326 -0.5218 -0.5218 -0.3812 -0.3812 -0.1968 -0.1968 -0.1545 -0.1545 -0.1201 -0.1201 -0.0120 -0.0120 0.0010 0.0010 0.0909 0.0909 0.2622 0.2622 0.2647 0.2647 0.3417 0.3417 0.3740 0.3740 0.3947 0.3947 0.4370 0.4370 0.6254 0.6254 0.6869 0.6869 0.7232 0.7232 0.8125 0.8125 0.9071 0.9071 0.9717 0.9717 0.9922 0.9922 1.0021 1.0021 1.0122 1.0122 4.2955 4.2955 4.3499 4.3499 4.5049 4.5049 4.5267 4.5267 7.0216 7.0216 7.0487 7.0487 7.2217 7.2217 7.3759 7.3759 7.5137 7.5137 7.6567 7.6567 7.9610 7.9610 8.2990 8.2990 8.3586 8.3586 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3811 0.3701 ( 17150 PWs) bands (ev): -18.7501 -18.7501 -18.7440 -18.7440 -16.1668 -16.1668 -16.1652 -16.1652 -14.4611 -14.4611 -14.4305 -14.4305 -13.6858 -13.6858 -13.6678 -13.6678 -13.0274 -13.0274 -12.9754 -12.9754 -12.9319 -12.9319 -12.8832 -12.8832 -12.1915 -12.1915 -12.1804 -12.1804 -12.0940 -12.0940 -12.0715 -12.0715 -8.5921 -8.5921 -8.5033 -8.5033 -6.8371 -6.8371 -6.7554 -6.7554 -4.6189 -4.6189 -4.5955 -4.5955 -3.9972 -3.9972 -3.8769 -3.8769 -3.5294 -3.5294 -3.4723 -3.4723 -3.4439 -3.4439 -3.4257 -3.4257 -3.1450 -3.1450 -3.0832 -3.0832 -2.2770 -2.2770 -2.1831 -2.1831 -1.4120 -1.4120 -1.2271 -1.2271 -1.0458 -1.0458 -0.8114 -0.8114 -0.7875 -0.7875 -0.6669 -0.6669 -0.6477 -0.6477 -0.6173 -0.6173 -0.5410 -0.5410 -0.5210 -0.5210 -0.3309 -0.3309 -0.2679 -0.2679 -0.1882 -0.1882 -0.0984 -0.0984 -0.0523 -0.0523 0.0491 0.0491 0.1103 0.1103 0.1746 0.1746 0.2253 0.2253 0.3736 0.3736 0.4021 0.4021 0.4476 0.4476 0.4886 0.4886 0.5421 0.5421 0.7060 0.7060 0.7783 0.7783 0.7996 0.7996 0.8956 0.8956 0.9600 0.9600 0.9824 0.9824 1.0209 1.0209 1.0372 1.0372 4.2931 4.2931 4.3214 4.3214 4.5121 4.5121 4.5243 4.5243 7.0727 7.0727 7.1135 7.1135 7.1703 7.1703 7.3024 7.3024 7.5141 7.5141 7.5746 7.5746 8.0985 8.0985 8.2790 8.2790 8.3261 8.3261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 17121 PWs) bands (ev): -18.7511 -18.7511 -18.7400 -18.7400 -16.1731 -16.1731 -16.1704 -16.1704 -14.3959 -14.3959 -14.3821 -14.3821 -13.7915 -13.7915 -13.6777 -13.6777 -13.0863 -13.0863 -12.9343 -12.9343 -12.9070 -12.9070 -12.8898 -12.8898 -12.2634 -12.2634 -12.1800 -12.1800 -12.0820 -12.0820 -12.0624 -12.0624 -8.4722 -8.4722 -8.4669 -8.4669 -6.9754 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2161 ( 17127 PWs) bands (ev): -18.7483 -18.7483 -18.7428 -18.7428 -16.1724 -16.1724 -16.1711 -16.1711 -14.3923 -14.3923 -14.3855 -14.3855 -13.7671 -13.7671 -13.7111 -13.7111 -13.0400 -13.0400 -12.9608 -12.9608 -12.9078 -12.9078 -12.9032 -12.9032 -12.2414 -12.2414 -12.1996 -12.1996 -12.0767 -12.0767 -12.0669 -12.0669 -8.4710 -8.4710 -8.4683 -8.4683 -6.9072 -6.9072 -6.7623 -6.7623 -4.6390 -4.6390 -4.6344 -4.6344 -4.0432 -4.0432 -3.9452 -3.9452 -3.5919 -3.5919 -3.5387 -3.5387 -3.3452 -3.3452 -3.3225 -3.3225 -3.1220 -3.1220 -3.0312 -3.0312 -2.0226 -2.0226 -2.0195 -2.0195 -1.3269 -1.3269 -1.2082 -1.2082 -1.1430 -1.1430 -1.0764 -1.0764 -0.9558 -0.9558 -0.9460 -0.9460 -0.6162 -0.6162 -0.5189 -0.5189 -0.4794 -0.4794 -0.3642 -0.3642 -0.3016 -0.3016 -0.2118 -0.2118 -0.1263 -0.1263 -0.1060 -0.1060 -0.0138 -0.0138 0.0413 0.0413 0.0664 0.0664 0.1421 0.1421 0.1967 0.1967 0.2477 0.2477 0.4327 0.4327 0.4929 0.4929 0.5388 0.5388 0.5628 0.5628 0.7165 0.7165 0.7648 0.7648 0.8404 0.8404 0.8623 0.8623 0.9038 0.9038 0.9419 0.9419 0.9821 0.9821 1.0346 1.0346 4.1130 4.1130 4.2197 4.2197 4.5154 4.5154 4.5413 4.5413 7.1136 7.1136 7.1616 7.1616 7.3476 7.3476 7.4220 7.4220 7.4863 7.4863 7.5493 7.5493 7.8863 7.8863 8.0748 8.0748 8.6006 8.6006 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1906-0.0770 ( 17125 PWs) bands (ev): -18.7505 -18.7505 -18.7399 -18.7399 -16.1730 -16.1730 -16.1704 -16.1704 -14.4245 -14.4245 -14.4033 -14.4033 -13.7374 -13.7374 -13.6688 -13.6688 -13.0608 -13.0608 -12.9467 -12.9467 -12.9112 -12.9112 -12.8996 -12.8996 -12.2536 -12.2536 -12.1827 -12.1827 -12.0963 -12.0963 -12.0554 -12.0554 -8.5426 -8.5426 -8.4668 -8.4668 -6.9097 -6.9097 -6.6984 -6.6984 -4.6470 -4.6470 -4.5885 -4.5885 -4.0497 -4.0497 -3.8379 -3.8379 -3.6369 -3.6369 -3.5018 -3.5018 -3.3566 -3.3566 -3.2826 -3.2826 -3.2202 -3.2202 -3.0546 -3.0546 -2.1815 -2.1815 -1.9872 -1.9872 -1.3292 -1.3292 -1.2887 -1.2887 -1.2165 -1.2165 -0.9633 -0.9633 -0.9045 -0.9045 -0.8535 -0.8535 -0.6987 -0.6987 -0.5015 -0.5015 -0.4163 -0.4163 -0.3852 -0.3852 -0.3079 -0.3079 -0.2232 -0.2232 -0.1788 -0.1788 -0.0821 -0.0821 -0.0533 -0.0533 0.0301 0.0301 0.1217 0.1217 0.1861 0.1861 0.2309 0.2309 0.3016 0.3016 0.3761 0.3761 0.3915 0.3915 0.4844 0.4844 0.5770 0.5770 0.6944 0.6944 0.7210 0.7210 0.8527 0.8527 0.8913 0.8913 0.9462 0.9462 0.9798 0.9798 1.0307 1.0307 1.0485 1.0485 4.1234 4.1234 4.3024 4.3024 4.4902 4.4902 4.5224 4.5224 7.1174 7.1174 7.1400 7.1400 7.2197 7.2197 7.3788 7.3788 7.5264 7.5264 7.6598 7.6598 7.8201 7.8201 8.2016 8.2016 8.4866 8.4867 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1906 0.1392 ( 17144 PWs) bands (ev): -18.7481 -18.7481 -18.7424 -18.7424 -16.1724 -16.1724 -16.1711 -16.1711 -14.4215 -14.4215 -14.4055 -14.4055 -13.7386 -13.7386 -13.6696 -13.6696 -13.0495 -13.0495 -12.9448 -12.9448 -12.9283 -12.9283 -12.8957 -12.8957 -12.2515 -12.2515 -12.1812 -12.1812 -12.1030 -12.1030 -12.0516 -12.0516 -8.5244 -8.5244 -8.4849 -8.4849 -6.8923 -6.8923 -6.7140 -6.7140 -4.6475 -4.6475 -4.5889 -4.5889 -4.0174 -4.0174 -3.9100 -3.9100 -3.5873 -3.5873 -3.5157 -3.5157 -3.3810 -3.3810 -3.3229 -3.3229 -3.1565 -3.1565 -3.0559 -3.0559 -2.1713 -2.1713 -1.9941 -1.9941 -1.3988 -1.3988 -1.2288 -1.2288 -1.1078 -1.1078 -0.9885 -0.9885 -0.9660 -0.9660 -0.7929 -0.7929 -0.7232 -0.7232 -0.5007 -0.5007 -0.4635 -0.4635 -0.3631 -0.3631 -0.3033 -0.3033 -0.2144 -0.2144 -0.1656 -0.1656 -0.1441 -0.1441 -0.0768 -0.0768 0.0237 0.0237 0.1065 0.1065 0.1244 0.1244 0.2034 0.2034 0.3595 0.3595 0.4299 0.4299 0.4511 0.4511 0.4675 0.4675 0.5374 0.5374 0.7301 0.7301 0.7782 0.7782 0.8409 0.8409 0.8865 0.8865 0.9175 0.9175 0.9855 0.9855 1.0078 1.0078 1.0596 1.0596 4.1254 4.1254 4.2908 4.2908 4.4852 4.4852 4.5265 4.5265 7.0730 7.0730 7.1472 7.1472 7.2560 7.2560 7.3787 7.3787 7.5160 7.5160 7.5814 7.5814 7.9400 7.9400 8.1827 8.1827 8.4699 8.4699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1906-0.2931 ( 17116 PWs) bands (ev): -18.7476 -18.7476 -18.7428 -18.7428 -16.1724 -16.1724 -16.1711 -16.1711 -14.4317 -14.4317 -14.3948 -14.3948 -13.7096 -13.7096 -13.7047 -13.7047 -12.9961 -12.9961 -12.9816 -12.9816 -12.9481 -12.9481 -12.8883 -12.8883 -12.2380 -12.2380 -12.1913 -12.1913 -12.1068 -12.1068 -12.0494 -12.0494 -8.5571 -8.5571 -8.4505 -8.4505 -6.8314 -6.8314 -6.7845 -6.7845 -4.6504 -4.6504 -4.5881 -4.5881 -4.0038 -4.0038 -3.9077 -3.9077 -3.6028 -3.6028 -3.5078 -3.5078 -3.3765 -3.3765 -3.3235 -3.3235 -3.1356 -3.1356 -3.0881 -3.0881 -2.1819 -2.1819 -1.9821 -1.9821 -1.3426 -1.3426 -1.1937 -1.1937 -1.1066 -1.1066 -1.0241 -1.0241 -0.9303 -0.9303 -0.8259 -0.8259 -0.6499 -0.6499 -0.5511 -0.5511 -0.4767 -0.4767 -0.3534 -0.3534 -0.3155 -0.3155 -0.2421 -0.2421 -0.1914 -0.1914 -0.1309 -0.1309 -0.0280 -0.0280 0.0003 0.0003 0.1276 0.1276 0.1508 0.1508 0.1746 0.1746 0.2456 0.2456 0.4188 0.4188 0.4581 0.4581 0.5090 0.5090 0.5689 0.5689 0.7038 0.7038 0.7655 0.7655 0.8249 0.8249 0.8900 0.8900 0.9122 0.9122 0.9789 0.9789 1.0170 1.0170 1.0506 1.0506 4.1674 4.1674 4.2771 4.2771 4.5061 4.5061 4.5245 4.5245 7.0839 7.0839 7.1746 7.1746 7.2369 7.2369 7.4036 7.4036 7.4650 7.4650 7.6318 7.6318 7.9818 7.9818 8.0975 8.0975 8.5119 8.5119 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3811 0.1539 ( 17108 PWs) bands (ev): -18.7499 -18.7499 -18.7398 -18.7398 -16.1729 -16.1729 -16.1704 -16.1704 -14.4610 -14.4610 -14.4109 -14.4109 -13.6887 -13.6887 -13.6601 -13.6601 -13.0067 -13.0067 -12.9933 -12.9933 -12.9177 -12.9177 -12.9013 -12.9013 -12.2221 -12.2221 -12.2174 -12.2174 -12.0839 -12.0839 -12.0647 -12.0647 -8.6098 -8.6098 -8.4653 -8.4653 -6.8461 -6.8461 -6.7140 -6.7140 -4.6207 -4.6207 -4.5818 -4.5818 -4.0084 -4.0084 -3.7787 -3.7787 -3.6488 -3.6488 -3.4900 -3.4900 -3.3622 -3.3622 -3.2894 -3.2894 -3.2505 -3.2505 -3.1177 -3.1177 -2.2262 -2.2262 -2.0646 -2.0646 -1.3350 -1.3350 -1.3138 -1.3138 -1.0415 -1.0415 -1.0096 -1.0096 -0.8066 -0.8066 -0.7551 -0.7551 -0.5933 -0.5933 -0.5532 -0.5532 -0.5104 -0.5104 -0.4432 -0.4432 -0.3960 -0.3960 -0.2478 -0.2478 -0.2274 -0.2274 -0.0784 -0.0784 -0.0129 -0.0129 0.0407 0.0407 0.0593 0.0593 0.1787 0.1787 0.2562 0.2562 0.3120 0.3120 0.3216 0.3216 0.3559 0.3559 0.4672 0.4672 0.5958 0.5958 0.7053 0.7053 0.7289 0.7289 0.8193 0.8193 0.9449 0.9449 0.9736 0.9736 0.9770 0.9770 1.0281 1.0281 1.0726 1.0726 4.2470 4.2470 4.2926 4.2926 4.4963 4.4963 4.5003 4.5003 7.0409 7.0409 7.1759 7.1759 7.2016 7.2016 7.3927 7.3927 7.4724 7.4724 7.6615 7.6615 7.9400 7.9400 8.2437 8.2437 8.4548 8.4548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3811 0.3701 ( 17123 PWs) bands (ev): -18.7474 -18.7474 -18.7423 -18.7423 -16.1723 -16.1723 -16.1711 -16.1711 -14.4487 -14.4487 -14.4237 -14.4237 -13.6808 -13.6808 -13.6663 -13.6663 -13.0165 -13.0165 -12.9709 -12.9709 -12.9388 -12.9388 -12.8945 -12.8945 -12.2242 -12.2242 -12.2159 -12.2159 -12.0803 -12.0803 -12.0678 -12.0678 -8.5749 -8.5749 -8.5028 -8.5028 -6.8095 -6.8095 -6.7432 -6.7432 -4.6114 -4.6114 -4.5918 -4.5918 -3.9743 -3.9743 -3.8750 -3.8750 -3.5778 -3.5778 -3.5109 -3.5109 -3.3746 -3.3746 -3.3480 -3.3480 -3.1682 -3.1682 -3.1235 -3.1235 -2.1886 -2.1886 -2.1054 -2.1054 -1.3835 -1.3835 -1.2628 -1.2628 -1.0889 -1.0889 -0.9224 -0.9224 -0.8011 -0.8011 -0.7424 -0.7424 -0.6125 -0.6125 -0.5924 -0.5924 -0.5107 -0.5107 -0.4982 -0.4982 -0.2891 -0.2891 -0.2457 -0.2457 -0.2151 -0.2151 -0.1324 -0.1324 -0.0827 -0.0827 -0.0333 -0.0333 0.1205 0.1205 0.1382 0.1382 0.2591 0.2591 0.3155 0.3155 0.3644 0.3644 0.4468 0.4468 0.4883 0.4883 0.5221 0.5221 0.7333 0.7333 0.7583 0.7583 0.8390 0.8390 0.9002 0.9002 0.9819 0.9819 0.9923 0.9923 1.0318 1.0318 1.0635 1.0635 4.2530 4.2530 4.2757 4.2757 4.4873 4.4873 4.4935 4.4935 7.0639 7.0639 7.1477 7.1477 7.2315 7.2315 7.3699 7.3699 7.4760 7.4760 7.5489 7.5489 8.0490 8.0490 8.2232 8.2232 8.4246 8.4246 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 17114 PWs) bands (ev): -18.7441 -18.7441 -18.7398 -18.7398 -16.1817 -16.1817 -16.1807 -16.1807 -14.3814 -14.3814 -14.3761 -14.3761 -13.7460 -13.7460 -13.7018 -13.7018 -13.0416 -13.0416 -12.9847 -12.9847 -12.8989 -12.8989 -12.8910 -12.8910 -12.2441 -12.2441 -12.2042 -12.2042 -12.1143 -12.1143 -12.1141 -12.1141 -8.4827 -8.4827 -8.4808 -8.4808 -6.8261 -6.8261 -6.7108 -6.7108 -4.5598 -4.5598 -4.5530 -4.5530 -4.0277 -4.0277 -3.9494 -3.9494 -3.5750 -3.5750 -3.5306 -3.5306 -3.2756 -3.2756 -3.2671 -3.2671 -3.1690 -3.1690 -3.0945 -3.0945 -2.0647 -2.0647 -2.0512 -2.0512 -1.4804 -1.4804 -1.4772 -1.4772 -1.2260 -1.2260 -1.1391 -1.1391 -0.8433 -0.8433 -0.7507 -0.7507 -0.6571 -0.6571 -0.5128 -0.5128 -0.3683 -0.3683 -0.3550 -0.3550 -0.2313 -0.2313 -0.2087 -0.2087 -0.1992 -0.1992 -0.1321 -0.1321 -0.1054 -0.1054 -0.0435 -0.0435 0.0707 0.0707 0.1375 0.1375 0.2751 0.2751 0.3261 0.3261 0.4001 0.4001 0.4082 0.4082 0.4219 0.4219 0.4676 0.4676 0.7665 0.7665 0.7737 0.7737 0.8856 0.8856 0.9195 0.9195 0.9733 0.9733 0.9815 0.9815 1.0744 1.0744 1.0787 1.0787 4.2303 4.2303 4.2716 4.2716 4.4007 4.4007 4.4290 4.4290 6.9940 6.9940 7.0152 7.0152 7.3542 7.3542 7.3816 7.3816 7.5109 7.5109 7.5903 7.5903 7.8041 7.8041 7.9555 7.9555 8.6671 8.6672 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2161 ( 17126 PWs) bands (ev): -18.7430 -18.7430 -18.7409 -18.7409 -16.1815 -16.1815 -16.1810 -16.1810 -14.3798 -14.3798 -14.3771 -14.3771 -13.7355 -13.7355 -13.7135 -13.7135 -13.0230 -13.0230 -12.9931 -12.9931 -12.9043 -12.9043 -12.9016 -12.9016 -12.2294 -12.2294 -12.2089 -12.2089 -12.1155 -12.1155 -12.1149 -12.1149 -8.4823 -8.4823 -8.4813 -8.4813 -6.8026 -6.8026 -6.7450 -6.7450 -4.5605 -4.5605 -4.5569 -4.5569 -4.0117 -4.0117 -3.9723 -3.9723 -3.5656 -3.5656 -3.5425 -3.5425 -3.2807 -3.2807 -3.2757 -3.2757 -3.1274 -3.1274 -3.0900 -3.0900 -2.0690 -2.0690 -2.0619 -2.0619 -1.3786 -1.3786 -1.3129 -1.3129 -1.1596 -1.1596 -1.0726 -1.0726 -1.0377 -1.0377 -0.9478 -0.9478 -0.6444 -0.6444 -0.5296 -0.5296 -0.3768 -0.3768 -0.3644 -0.3644 -0.2969 -0.2969 -0.2798 -0.2798 -0.1523 -0.1523 -0.1103 -0.1103 -0.0707 -0.0707 -0.0198 -0.0198 0.0923 0.0923 0.1057 0.1057 0.1523 0.1523 0.2294 0.2294 0.4333 0.4333 0.4779 0.4779 0.4853 0.4853 0.5160 0.5160 0.8125 0.8125 0.8472 0.8472 0.8929 0.8929 0.9176 0.9176 0.9512 0.9512 0.9578 0.9578 1.0178 1.0178 1.0560 1.0560 4.2536 4.2536 4.2747 4.2747 4.4209 4.4209 4.4350 4.4350 7.0367 7.0367 7.0678 7.0678 7.3381 7.3381 7.3577 7.3577 7.5104 7.5104 7.5591 7.5591 7.8540 7.8540 7.9401 7.9401 8.6631 8.6632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1906-0.0770 ( 17111 PWs) bands (ev): -18.7436 -18.7436 -18.7396 -18.7396 -16.1815 -16.1815 -16.1805 -16.1805 -14.4048 -14.4048 -14.3964 -14.3964 -13.7085 -13.7085 -13.6816 -13.6816 -13.0258 -13.0258 -12.9817 -12.9817 -12.9081 -12.9081 -12.9045 -12.9045 -12.2658 -12.2658 -12.2337 -12.2337 -12.0981 -12.0981 -12.0763 -12.0763 -8.5192 -8.5192 -8.4885 -8.4885 -6.7997 -6.7997 -6.7145 -6.7145 -4.5932 -4.5932 -4.5555 -4.5555 -3.9822 -3.9822 -3.8988 -3.8988 -3.5911 -3.5911 -3.5299 -3.5299 -3.2902 -3.2902 -3.2722 -3.2722 -3.1951 -3.1951 -3.1359 -3.1359 -2.0918 -2.0918 -1.9690 -1.9690 -1.3907 -1.3907 -1.3773 -1.3773 -1.2208 -1.2208 -1.0955 -1.0955 -0.9072 -0.9072 -0.8065 -0.8065 -0.5646 -0.5646 -0.4812 -0.4812 -0.4482 -0.4482 -0.3564 -0.3564 -0.3209 -0.3209 -0.2965 -0.2965 -0.2062 -0.2062 -0.1505 -0.1505 -0.0757 -0.0757 0.0113 0.0113 0.0704 0.0704 0.1587 0.1587 0.1973 0.1973 0.2845 0.2845 0.3456 0.3456 0.3973 0.3973 0.4355 0.4355 0.4746 0.4746 0.7514 0.7514 0.7701 0.7701 0.8930 0.8930 0.9384 0.9384 0.9823 0.9823 1.0132 1.0132 1.0622 1.0622 1.0783 1.0783 4.1811 4.1811 4.2701 4.2701 4.4264 4.4264 4.4518 4.4518 7.0705 7.0705 7.0840 7.0840 7.2844 7.2844 7.4095 7.4095 7.4957 7.4957 7.5989 7.5989 7.8844 7.8844 8.0448 8.0448 8.6559 8.6560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1906 0.1392 ( 17116 PWs) bands (ev): -18.7427 -18.7427 -18.7405 -18.7405 -16.1814 -16.1814 -16.1808 -16.1808 -14.4034 -14.4034 -14.3968 -14.3968 -13.7093 -13.7093 -13.6822 -13.6822 -13.0170 -13.0170 -12.9729 -12.9729 -12.9255 -12.9255 -12.9074 -12.9074 -12.2601 -12.2601 -12.2290 -12.2290 -12.1034 -12.1034 -12.0787 -12.0787 -8.5126 -8.5126 -8.4935 -8.4935 -6.7936 -6.7936 -6.7209 -6.7209 -4.5941 -4.5941 -4.5560 -4.5560 -3.9720 -3.9720 -3.9255 -3.9255 -3.5675 -3.5675 -3.5386 -3.5386 -3.3045 -3.3045 -3.2760 -3.2760 -3.1793 -3.1793 -3.1421 -3.1421 -2.0847 -2.0847 -1.9612 -1.9612 -1.4239 -1.4239 -1.3514 -1.3514 -1.1322 -1.1322 -1.0784 -1.0784 -0.8443 -0.8443 -0.7953 -0.7953 -0.7317 -0.7317 -0.5704 -0.5704 -0.4288 -0.4288 -0.3945 -0.3945 -0.3219 -0.3219 -0.2832 -0.2832 -0.1683 -0.1683 -0.1461 -0.1461 -0.0909 -0.0909 -0.0068 -0.0068 0.0520 0.0520 0.0825 0.0825 0.2436 0.2436 0.3121 0.3121 0.3594 0.3594 0.4044 0.4044 0.4614 0.4614 0.4929 0.4929 0.7962 0.7962 0.8319 0.8319 0.9070 0.9070 0.9318 0.9318 0.9679 0.9679 1.0015 1.0015 1.0308 1.0308 1.0705 1.0705 4.1816 4.1816 4.2607 4.2607 4.4141 4.4141 4.4555 4.4555 7.0274 7.0274 7.0704 7.0704 7.3268 7.3268 7.4111 7.4111 7.5194 7.5194 7.5968 7.5968 7.8853 7.8853 8.0231 8.0231 8.6102 8.6103 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1906-0.2931 ( 17111 PWs) bands (ev): -18.7426 -18.7426 -18.7407 -18.7407 -16.1813 -16.1813 -16.1808 -16.1808 -14.4074 -14.4074 -14.3930 -14.3930 -13.6974 -13.6974 -13.6942 -13.6942 -12.9988 -12.9988 -12.9939 -12.9939 -12.9272 -12.9272 -12.9052 -12.9052 -12.2578 -12.2578 -12.2323 -12.2323 -12.1030 -12.1030 -12.0744 -12.0744 -8.5249 -8.5249 -8.4822 -8.4822 -6.7730 -6.7730 -6.7493 -6.7493 -4.5954 -4.5954 -4.5570 -4.5570 -3.9658 -3.9658 -3.9268 -3.9268 -3.5805 -3.5805 -3.5329 -3.5329 -3.3087 -3.3087 -3.2726 -3.2726 -3.1688 -3.1688 -3.1291 -3.1291 -2.0912 -2.0912 -1.9652 -1.9652 -1.2777 -1.2777 -1.2213 -1.2213 -1.1620 -1.1620 -1.0731 -1.0731 -1.0434 -1.0434 -0.9414 -0.9414 -0.6725 -0.6725 -0.5286 -0.5286 -0.4252 -0.4252 -0.3837 -0.3837 -0.3065 -0.3065 -0.2529 -0.2529 -0.2063 -0.2063 -0.1670 -0.1670 -0.0915 -0.0915 -0.0435 -0.0435 0.0370 0.0370 0.0624 0.0624 0.2636 0.2636 0.2897 0.2897 0.3816 0.3816 0.4262 0.4262 0.4607 0.4607 0.5169 0.5169 0.7926 0.7926 0.8085 0.8085 0.8824 0.8824 0.9361 0.9361 0.9767 0.9767 0.9997 0.9997 1.0335 1.0335 1.0640 1.0640 4.1898 4.1898 4.2701 4.2701 4.4359 4.4359 4.4658 4.4658 7.0665 7.0665 7.1060 7.1060 7.3290 7.3290 7.4177 7.4177 7.4784 7.4784 7.5713 7.5713 7.9468 7.9468 8.0016 8.0016 8.6326 8.6326 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3811 0.1539 ( 17072 PWs) bands (ev): -18.7432 -18.7432 -18.7394 -18.7394 -16.1813 -16.1813 -16.1804 -16.1804 -14.4305 -14.4305 -14.4110 -14.4110 -13.6734 -13.6734 -13.6624 -13.6624 -12.9959 -12.9959 -12.9890 -12.9890 -12.9231 -12.9231 -12.9159 -12.9159 -12.2734 -12.2734 -12.2663 -12.2663 -12.0674 -12.0674 -12.0642 -12.0642 -8.5533 -8.5533 -8.4977 -8.4977 -6.7717 -6.7717 -6.7211 -6.7211 -4.5999 -4.5999 -4.5843 -4.5843 -3.9314 -3.9314 -3.8425 -3.8425 -3.6011 -3.6011 -3.5280 -3.5280 -3.3051 -3.3051 -3.2856 -3.2856 -3.2264 -3.2264 -3.1866 -3.1866 -2.0374 -2.0374 -1.9670 -1.9670 -1.3000 -1.3000 -1.2837 -1.2837 -1.1451 -1.1451 -1.1032 -1.1032 -0.8450 -0.8450 -0.8276 -0.8276 -0.6151 -0.6151 -0.5408 -0.5408 -0.4671 -0.4671 -0.4068 -0.4068 -0.3752 -0.3752 -0.3112 -0.3112 -0.2940 -0.2940 -0.1800 -0.1800 -0.0252 -0.0252 0.0351 0.0351 0.0955 0.0955 0.1219 0.1219 0.1912 0.1912 0.2407 0.2407 0.3389 0.3389 0.3788 0.3788 0.4357 0.4357 0.4722 0.4722 0.7411 0.7411 0.7623 0.7623 0.8952 0.8952 0.9426 0.9426 1.0054 1.0054 1.0189 1.0189 1.0652 1.0652 1.0864 1.0864 4.1846 4.1846 4.2052 4.2052 4.4635 4.4635 4.4743 4.4743 7.0990 7.0990 7.1530 7.1530 7.3245 7.3245 7.3759 7.3759 7.4773 7.4773 7.6468 7.6468 7.9736 7.9736 8.1100 8.1101 8.6442 8.6443 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3811 0.3701 ( 17106 PWs) bands (ev): -18.7423 -18.7423 -18.7403 -18.7403 -16.1812 -16.1812 -16.1807 -16.1807 -14.4252 -14.4252 -14.4154 -14.4154 -13.6713 -13.6713 -13.6657 -13.6657 -12.9902 -12.9902 -12.9658 -12.9658 -12.9476 -12.9476 -12.9223 -12.9223 -12.2676 -12.2676 -12.2628 -12.2628 -12.0715 -12.0715 -12.0679 -12.0679 -8.5385 -8.5385 -8.5108 -8.5108 -6.7576 -6.7576 -6.7322 -6.7322 -4.5963 -4.5963 -4.5884 -4.5884 -3.9179 -3.9179 -3.8758 -3.8758 -3.5765 -3.5765 -3.5402 -3.5402 -3.3054 -3.3054 -3.2875 -3.2875 -3.2245 -3.2245 -3.1957 -3.1957 -2.0127 -2.0127 -1.9730 -1.9730 -1.3231 -1.3231 -1.2935 -1.2935 -1.1499 -1.1499 -1.0844 -1.0844 -0.7921 -0.7921 -0.7829 -0.7829 -0.6642 -0.6642 -0.5678 -0.5678 -0.4686 -0.4686 -0.4424 -0.4424 -0.3660 -0.3660 -0.3139 -0.3139 -0.2268 -0.2268 -0.1897 -0.1897 -0.0753 -0.0753 -0.0435 -0.0435 0.0387 0.0387 0.0754 0.0754 0.2329 0.2329 0.2744 0.2744 0.3702 0.3702 0.4267 0.4267 0.4628 0.4628 0.4865 0.4865 0.7678 0.7678 0.7915 0.7915 0.8976 0.8976 0.9496 0.9496 0.9976 0.9976 1.0143 1.0143 1.0500 1.0500 1.0795 1.0795 4.1877 4.1877 4.1982 4.1982 4.4516 4.4516 4.4570 4.4570 7.0893 7.0893 7.1232 7.1232 7.3003 7.3003 7.3546 7.3546 7.5522 7.5522 7.6272 7.6272 7.9937 7.9937 8.0878 8.0878 8.5958 8.5972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.8254 ev ! total energy = -626.94679391 Ry Harris-Foulkes estimate = -626.94679392 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.87653590 Ry hartree contribution = 158.08962557 Ry xc contribution = -205.88443761 Ry ewald contribution = -370.27544597 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AsCl3O.save init_run : 8.32s CPU 8.48s WALL ( 1 calls) electrons : 293.91s CPU 302.39s WALL ( 1 calls) Called by init_run: wfcinit : 7.20s CPU 7.25s WALL ( 1 calls) potinit : 0.23s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 257.25s CPU 263.91s WALL ( 10 calls) sum_band : 33.58s CPU 34.53s WALL ( 10 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.18s WALL ( 11 calls) newd : 2.88s CPU 3.78s WALL ( 11 calls) mix_rho : 0.15s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.15s CPU 1.14s WALL ( 441 calls) cegterg : 241.48s CPU 247.98s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.36s CPU 3.35s WALL ( 210 calls) addusdens : 1.70s CPU 2.47s WALL ( 10 calls) Called by *egterg: h_psi : 147.06s CPU 148.24s WALL ( 1039 calls) s_psi : 21.67s CPU 21.68s WALL ( 1039 calls) g_psi : 0.34s CPU 0.37s WALL ( 808 calls) cdiaghg : 43.98s CPU 44.63s WALL ( 1018 calls) cegterg:over : 13.34s CPU 13.37s WALL ( 808 calls) cegterg:upda : 11.71s CPU 11.69s WALL ( 808 calls) cegterg:last : 3.88s CPU 3.89s WALL ( 210 calls) cdiaghg:chol : 2.84s CPU 2.86s WALL ( 1018 calls) cdiaghg:inve : 2.29s CPU 2.30s WALL ( 1018 calls) cdiaghg:para : 3.97s CPU 4.01s WALL ( 2036 calls) Called by h_psi: h_psi:vloc : 109.08s CPU 110.03s WALL ( 1039 calls) h_psi:vnl : 36.96s CPU 37.21s WALL ( 1039 calls) add_vuspsi : 18.87s CPU 19.14s WALL ( 1039 calls) General routines calbec : 24.35s CPU 24.22s WALL ( 1249 calls) fft : 0.36s CPU 0.37s WALL ( 325 calls) ffts : 0.04s CPU 0.04s WALL ( 84 calls) fftw : 118.02s CPU 119.28s WALL ( 434252 calls) interpolate : 0.14s CPU 0.15s WALL ( 84 calls) Parallel routines fft_scatter : 34.12s CPU 34.34s WALL ( 434661 calls) PWSCF : 5m11.24s CPU 5m23.00s WALL This run was terminated on: 19:40: 9 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=