Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:21 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rh.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 45 27 7 3003 1399 205 Max 46 28 8 3008 1424 216 Sum 3265 1975 549 216367 101703 15085 bravais-lattice index = 14 lattice parameter (alat) = 7.9918 a.u. unit-cell volume = 1845.1720 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 7.991840 celldm(2)= 1.762077 celldm(3)= 2.051500 celldm(4)= 0.000000 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 1.762077 0.000000 ) a(3) = ( 0.000000 0.000000 2.051500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.567512 -0.000000 ) b(3) = ( 0.000000 0.000000 0.487448 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 In 13.00 114.81800 In( 1.00) Ca 10.00 40.07800 Ca( 1.00) Rh 17.00 102.90550 Rh( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0257502 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0257502 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0257502 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0257502 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1624827), wk = 0.0370370 k( 3) = ( 0.0000000 0.1891707 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1891707 0.1624827), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1624827), wk = 0.0740741 k( 7) = ( 0.1666667 0.1891707 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1891707 0.1624827), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1624827), wk = 0.0740741 k( 11) = ( 0.3333333 0.1891707 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1891707 0.1624827), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1624827), wk = 0.0370370 k( 15) = ( -0.5000000 0.1891707 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1891707 0.1624827), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 216367 G-vectors FFT dimensions: ( 50, 90, 100) Smooth grid: 101703 G-vectors FFT dimensions: ( 40, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 362, 190) NL pseudopotentials 1.13 Mb ( 181, 408) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 3008) G-vector shells 0.01 Mb ( 1527) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.20 Mb ( 362, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.37 Mb ( 408, 2, 190) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 157.96586, renormalised to 158.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 68.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 33.7 secs total energy = -1722.78115529 Ry Harris-Foulkes estimate = -1725.34342046 Ry estimated scf accuracy < 2.97457914 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 6.9 total cpu time spent up to now is 59.7 secs total energy = -1718.23700645 Ry Harris-Foulkes estimate = -1732.98532544 Ry estimated scf accuracy < 71.73265439 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 5.2 total cpu time spent up to now is 84.3 secs total energy = -1724.75694342 Ry Harris-Foulkes estimate = -1725.09516866 Ry estimated scf accuracy < 1.06604019 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-04, avg # of iterations = 4.8 total cpu time spent up to now is 100.9 secs total energy = -1724.84437136 Ry Harris-Foulkes estimate = -1724.89043806 Ry estimated scf accuracy < 0.26820197 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 6.5 total cpu time spent up to now is 119.8 secs total energy = -1724.82330633 Ry Harris-Foulkes estimate = -1724.86047051 Ry estimated scf accuracy < 0.15276033 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 4.1 total cpu time spent up to now is 134.8 secs total energy = -1724.83147211 Ry Harris-Foulkes estimate = -1724.83574558 Ry estimated scf accuracy < 0.01011668 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-06, avg # of iterations = 6.8 total cpu time spent up to now is 160.6 secs total energy = -1724.83451919 Ry Harris-Foulkes estimate = -1724.83470937 Ry estimated scf accuracy < 0.00071697 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 2.5 total cpu time spent up to now is 174.7 secs total energy = -1724.83458092 Ry Harris-Foulkes estimate = -1724.83460819 Ry estimated scf accuracy < 0.00006508 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 4.1 total cpu time spent up to now is 194.3 secs total energy = -1724.83460438 Ry Harris-Foulkes estimate = -1724.83460832 Ry estimated scf accuracy < 0.00001735 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.5 total cpu time spent up to now is 207.0 secs total energy = -1724.83460396 Ry Harris-Foulkes estimate = -1724.83460547 Ry estimated scf accuracy < 0.00000435 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 4.0 total cpu time spent up to now is 223.8 secs total energy = -1724.83460500 Ry Harris-Foulkes estimate = -1724.83460508 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 241.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12733 PWs) bands (ev): -66.0497 -66.0497 -66.0496 -66.0496 -36.6739 -36.6739 -36.6733 -36.6733 -32.8212 -32.8212 -32.8199 -32.8199 -32.7406 -32.7406 -32.7400 -32.7400 -29.3848 -29.3848 -29.3843 -29.3843 -10.6649 -10.6649 -10.6596 -10.6596 -10.3066 -10.3066 -10.2985 -10.2985 -10.2618 -10.2618 -10.2616 -10.2616 -3.2460 -3.2460 -3.1512 -3.1512 -3.1405 -3.1405 -3.1236 -3.1236 -3.1075 -3.1075 -3.0633 -3.0633 -3.0360 -3.0360 -3.0204 -3.0204 -2.9813 -2.9813 -2.9643 -2.9643 -2.9078 -2.9078 -2.9000 -2.9000 -2.8997 -2.8997 -2.8780 -2.8780 -2.8756 -2.8756 -2.8560 -2.8560 -2.3695 -2.3695 -2.3399 -2.3399 -2.2914 -2.2914 -2.2795 -2.2795 -2.2442 -2.2442 -2.2199 -2.2199 -2.2004 -2.2004 -2.1782 -2.1782 -2.1744 -2.1744 -2.1573 -2.1573 -2.1175 -2.1175 -2.1112 -2.1112 -2.0592 -2.0592 -2.0591 -2.0591 -2.0495 -2.0495 -2.0214 -2.0214 -1.9743 -1.9743 -1.9743 -1.9743 -1.9381 -1.9381 -1.9345 -1.9345 -1.9314 -1.9314 -1.9263 -1.9263 -1.9115 -1.9115 -1.8692 -1.8692 2.4359 2.4359 4.3994 4.3994 4.6957 4.6957 5.8109 5.8109 6.0499 6.0499 7.0991 7.0991 7.4298 7.4298 8.1718 8.1718 9.0099 9.0099 9.0665 9.0665 9.1390 9.1390 9.2797 9.2797 9.4916 9.4916 9.6231 9.6231 9.6855 9.6855 9.7525 9.7525 10.2080 10.2080 10.2437 10.2437 10.8812 10.8812 11.4139 11.4139 11.4323 11.4323 12.8012 12.8012 13.6747 13.6747 13.8848 13.8848 13.9293 13.9293 14.0718 14.0718 14.1372 14.1373 14.1433 14.1433 14.2722 14.2722 14.4260 14.4260 14.6168 14.6168 14.7241 14.7241 14.7486 14.7486 14.9964 14.9964 15.2275 15.2275 15.5020 15.5020 15.9905 15.9905 16.0323 16.0323 16.2998 16.2998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1625 ( 12719 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6738 -36.6738 -36.6734 -36.6734 -32.8209 -32.8209 -32.8202 -32.8202 -32.7405 -32.7405 -32.7402 -32.7402 -29.3847 -29.3847 -29.3844 -29.3844 -10.6636 -10.6636 -10.6609 -10.6609 -10.3047 -10.3047 -10.3006 -10.3006 -10.2617 -10.2617 -10.2616 -10.2616 -3.2205 -3.2205 -3.1690 -3.1690 -3.1374 -3.1374 -3.1216 -3.1216 -3.1039 -3.1039 -3.0662 -3.0662 -3.0485 -3.0485 -3.0322 -3.0322 -2.9775 -2.9775 -2.9685 -2.9685 -2.9059 -2.9059 -2.9040 -2.9040 -2.8921 -2.8921 -2.8842 -2.8842 -2.8681 -2.8681 -2.8597 -2.8597 -2.3545 -2.3545 -2.3305 -2.3305 -2.3124 -2.3124 -2.2939 -2.2939 -2.2522 -2.2522 -2.2471 -2.2471 -2.1743 -2.1743 -2.1629 -2.1629 -2.1483 -2.1483 -2.1344 -2.1344 -2.1209 -2.1209 -2.0984 -2.0984 -2.0764 -2.0764 -2.0572 -2.0572 -2.0374 -2.0374 -2.0157 -2.0157 -1.9934 -1.9934 -1.9768 -1.9768 -1.9593 -1.9593 -1.9371 -1.9371 -1.9271 -1.9271 -1.9231 -1.9231 -1.9026 -1.9026 -1.8870 -1.8870 2.6747 2.6747 3.3862 3.3862 5.7591 5.7591 6.1499 6.1499 6.3396 6.3396 6.7623 6.7623 6.8382 6.8382 7.8782 7.8782 9.0431 9.0431 9.0940 9.0940 9.3246 9.3246 9.3618 9.3618 9.4403 9.4403 9.5630 9.5630 9.6756 9.6756 9.7547 9.7547 10.3118 10.3118 10.4323 10.4323 10.9740 10.9740 11.3892 11.3892 11.7848 11.7848 12.4480 12.4480 12.7152 12.7152 12.8722 12.8722 13.9825 13.9825 13.9943 13.9943 14.1598 14.1598 14.2295 14.2295 14.3780 14.3780 14.4194 14.4194 14.7450 14.7450 14.9382 14.9382 15.0106 15.0106 15.3074 15.3074 15.5905 15.5905 15.7480 15.7480 15.8279 15.8279 16.1729 16.1729 16.2360 16.2360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1892-0.0000 ( 12729 PWs) bands (ev): -66.0497 -66.0497 -66.0496 -66.0496 -36.6739 -36.6739 -36.6733 -36.6733 -32.8212 -32.8212 -32.8199 -32.8199 -32.7406 -32.7406 -32.7400 -32.7400 -29.3848 -29.3848 -29.3843 -29.3843 -10.6649 -10.6649 -10.6598 -10.6598 -10.3066 -10.3066 -10.2986 -10.2986 -10.2620 -10.2620 -10.2618 -10.2618 -3.2459 -3.2459 -3.1522 -3.1522 -3.1425 -3.1425 -3.1233 -3.1233 -3.1085 -3.1085 -3.0590 -3.0590 -3.0385 -3.0385 -3.0246 -3.0246 -2.9672 -2.9672 -2.9524 -2.9524 -2.9246 -2.9246 -2.9177 -2.9177 -2.9009 -2.9009 -2.8765 -2.8765 -2.8647 -2.8647 -2.8588 -2.8588 -2.3680 -2.3680 -2.3402 -2.3402 -2.2902 -2.2902 -2.2778 -2.2778 -2.2384 -2.2384 -2.2159 -2.2159 -2.2005 -2.2005 -2.1758 -2.1758 -2.1725 -2.1725 -2.1619 -2.1619 -2.1111 -2.1111 -2.0847 -2.0847 -2.0810 -2.0810 -2.0628 -2.0628 -2.0414 -2.0414 -2.0199 -2.0199 -1.9969 -1.9969 -1.9850 -1.9850 -1.9610 -1.9610 -1.9441 -1.9441 -1.9318 -1.9318 -1.9170 -1.9170 -1.8910 -1.8910 -1.8538 -1.8538 2.5970 2.5970 4.3239 4.3239 4.5336 4.5336 5.2132 5.2132 6.1251 6.1251 6.9064 6.9064 8.3745 8.3745 8.5995 8.5995 8.9502 8.9502 9.0973 9.0973 9.1602 9.1602 9.3725 9.3725 9.5348 9.5348 9.5804 9.5804 9.6902 9.6902 9.8190 9.8190 10.1278 10.1278 10.9381 10.9381 11.2652 11.2652 11.4553 11.4553 11.6157 11.6157 11.7301 11.7301 12.8828 12.8828 13.2586 13.2586 13.3247 13.3247 13.3887 13.3887 13.7867 13.7867 13.8346 13.8346 13.9219 13.9219 14.3687 14.3687 14.7301 14.7301 14.7626 14.7626 14.9459 14.9459 15.4056 15.4056 15.6552 15.6552 15.7487 15.7487 15.8634 15.8634 15.9121 15.9121 16.0444 16.0444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1892 0.1625 ( 12732 PWs) bands (ev): -66.0497 -66.0497 -66.0496 -66.0496 -36.6738 -36.6738 -36.6734 -36.6734 -32.8209 -32.8209 -32.8202 -32.8202 -32.7405 -32.7405 -32.7402 -32.7402 -29.3847 -29.3847 -29.3844 -29.3844 -10.6636 -10.6636 -10.6610 -10.6610 -10.3046 -10.3046 -10.3007 -10.3007 -10.2619 -10.2619 -10.2618 -10.2618 -3.2205 -3.2205 -3.1696 -3.1696 -3.1388 -3.1388 -3.1234 -3.1234 -3.1034 -3.1034 -3.0643 -3.0643 -3.0481 -3.0481 -3.0335 -3.0335 -2.9633 -2.9633 -2.9551 -2.9551 -2.9246 -2.9246 -2.9218 -2.9218 -2.8946 -2.8946 -2.8816 -2.8816 -2.8643 -2.8643 -2.8607 -2.8607 -2.3522 -2.3522 -2.3294 -2.3294 -2.3098 -2.3098 -2.2935 -2.2935 -2.2505 -2.2505 -2.2438 -2.2438 -2.1737 -2.1737 -2.1655 -2.1655 -2.1521 -2.1521 -2.1347 -2.1347 -2.1084 -2.1084 -2.0917 -2.0917 -2.0660 -2.0660 -2.0567 -2.0567 -2.0441 -2.0441 -2.0238 -2.0238 -2.0001 -2.0001 -1.9831 -1.9831 -1.9574 -1.9574 -1.9473 -1.9473 -1.9351 -1.9351 -1.9195 -1.9195 -1.8978 -1.8978 -1.8761 -1.8761 2.8317 2.8317 3.5210 3.5210 4.7656 4.7656 5.4276 5.4276 6.3870 6.3870 7.5241 7.5241 8.0276 8.0276 8.2293 8.2293 8.9516 8.9516 9.1221 9.1221 9.2689 9.2689 9.3862 9.3862 9.4355 9.4355 9.5921 9.5921 9.7175 9.7175 9.7725 9.7725 10.2217 10.2217 10.6655 10.6655 10.9946 10.9946 11.3904 11.3904 11.7400 11.7400 11.9084 11.9084 12.2756 12.2756 12.5585 12.5585 13.1729 13.1729 13.9544 13.9544 14.0114 14.0114 14.1405 14.1405 14.2101 14.2101 14.3534 14.3534 14.5298 14.5298 14.8225 14.8225 15.3284 15.3284 15.4880 15.4880 15.5227 15.5227 15.6743 15.6743 15.9220 15.9220 15.9416 15.9416 16.1699 16.1699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 12733 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6740 -36.6740 -36.6734 -36.6734 -32.8213 -32.8213 -32.8200 -32.8200 -32.7408 -32.7408 -32.7402 -32.7402 -29.3844 -29.3844 -29.3839 -29.3839 -10.6671 -10.6671 -10.6621 -10.6621 -10.3095 -10.3095 -10.3021 -10.3021 -10.2640 -10.2640 -10.2634 -10.2634 -3.2202 -3.2202 -3.1511 -3.1511 -3.1368 -3.1368 -3.1191 -3.1191 -3.1042 -3.1042 -3.0549 -3.0549 -3.0432 -3.0432 -3.0256 -3.0256 -2.9725 -2.9725 -2.9590 -2.9590 -2.9114 -2.9114 -2.9021 -2.9021 -2.8892 -2.8892 -2.8746 -2.8746 -2.8706 -2.8706 -2.8631 -2.8631 -2.3530 -2.3530 -2.3377 -2.3377 -2.3044 -2.3044 -2.2816 -2.2816 -2.2716 -2.2716 -2.2448 -2.2448 -2.1732 -2.1732 -2.1647 -2.1647 -2.1625 -2.1625 -2.1331 -2.1331 -2.1246 -2.1246 -2.0986 -2.0986 -2.0765 -2.0765 -2.0624 -2.0624 -2.0459 -2.0459 -2.0213 -2.0213 -1.9867 -1.9867 -1.9660 -1.9660 -1.9594 -1.9594 -1.9432 -1.9432 -1.9347 -1.9347 -1.9213 -1.9213 -1.9086 -1.9086 -1.8904 -1.8904 2.6938 2.6938 4.6122 4.6122 4.9880 4.9880 6.0176 6.0176 6.1533 6.1533 7.1824 7.1824 7.5605 7.5605 8.0992 8.0992 8.7017 8.7017 8.8840 8.8840 9.0536 9.0536 9.1339 9.1339 9.3137 9.3137 9.4836 9.4836 9.7119 9.7119 10.0019 10.0019 10.1300 10.1300 10.3261 10.3261 10.7004 10.7004 11.0083 11.0083 11.7258 11.7258 12.2329 12.2329 12.4947 12.4947 12.9193 12.9193 13.0611 13.0611 13.1973 13.1973 14.0212 14.0212 14.0632 14.0632 14.1137 14.1137 14.4848 14.4848 14.6439 14.6439 14.6993 14.6993 14.8661 14.8661 15.0977 15.0977 15.5803 15.5803 15.7096 15.7096 15.8508 15.8508 15.8747 15.8747 15.9884 15.9884 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1625 ( 12710 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6738 -36.6738 -36.6735 -36.6735 -32.8210 -32.8210 -32.8203 -32.8203 -32.7407 -32.7407 -32.7404 -32.7404 -29.3842 -29.3842 -29.3840 -29.3840 -10.6658 -10.6658 -10.6633 -10.6633 -10.3077 -10.3077 -10.3040 -10.3040 -10.2639 -10.2639 -10.2635 -10.2635 -3.2061 -3.2061 -3.1700 -3.1700 -3.1331 -3.1331 -3.1220 -3.1220 -3.0917 -3.0917 -3.0649 -3.0649 -3.0448 -3.0448 -3.0271 -3.0271 -2.9695 -2.9695 -2.9615 -2.9615 -2.9099 -2.9099 -2.9016 -2.9016 -2.8886 -2.8886 -2.8774 -2.8774 -2.8679 -2.8679 -2.8637 -2.8637 -2.3415 -2.3415 -2.3307 -2.3307 -2.3137 -2.3137 -2.2950 -2.2950 -2.2626 -2.2626 -2.2465 -2.2465 -2.1779 -2.1779 -2.1688 -2.1688 -2.1469 -2.1469 -2.1260 -2.1260 -2.1216 -2.1216 -2.0986 -2.0986 -2.0820 -2.0820 -2.0542 -2.0542 -2.0447 -2.0447 -2.0160 -2.0160 -1.9992 -1.9992 -1.9781 -1.9781 -1.9652 -1.9652 -1.9502 -1.9502 -1.9286 -1.9286 -1.9196 -1.9196 -1.9001 -1.9001 -1.8950 -1.8950 2.9324 2.9324 3.6403 3.6403 5.9795 5.9795 6.2552 6.2552 6.5159 6.5159 6.9517 6.9517 6.9735 6.9735 7.8937 7.8937 8.7390 8.7390 8.8079 8.8079 9.0551 9.0551 9.2360 9.2360 9.4300 9.4300 9.5337 9.5337 9.7746 9.7746 9.9961 9.9961 10.1967 10.1967 10.2608 10.2608 10.7908 10.7908 11.1552 11.1552 11.4639 11.4639 11.5101 11.5101 12.6762 12.6762 12.8268 12.8268 13.3602 13.3602 13.3818 13.3818 13.8764 13.8764 13.9733 13.9733 13.9928 13.9928 14.4164 14.4164 14.6143 14.6143 14.8533 14.8533 15.1115 15.1115 15.2553 15.2553 15.3853 15.3853 15.6950 15.6950 15.8286 15.8286 16.0249 16.0249 16.1057 16.1057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1892-0.0000 ( 12716 PWs) bands (ev): -66.0497 -66.0497 -66.0496 -66.0496 -36.6740 -36.6740 -36.6734 -36.6734 -32.8213 -32.8213 -32.8200 -32.8200 -32.7408 -32.7408 -32.7402 -32.7402 -29.3844 -29.3844 -29.3839 -29.3839 -10.6671 -10.6671 -10.6623 -10.6623 -10.3095 -10.3095 -10.3021 -10.3021 -10.2641 -10.2641 -10.2637 -10.2637 -3.2202 -3.2202 -3.1517 -3.1517 -3.1373 -3.1373 -3.1205 -3.1205 -3.1036 -3.1036 -3.0505 -3.0505 -3.0453 -3.0453 -3.0286 -3.0286 -2.9610 -2.9610 -2.9513 -2.9513 -2.9253 -2.9253 -2.9127 -2.9127 -2.8927 -2.8927 -2.8735 -2.8735 -2.8658 -2.8658 -2.8606 -2.8606 -2.3530 -2.3530 -2.3378 -2.3378 -2.3041 -2.3041 -2.2815 -2.2815 -2.2708 -2.2708 -2.2391 -2.2391 -2.1752 -2.1752 -2.1682 -2.1682 -2.1638 -2.1638 -2.1326 -2.1326 -2.1083 -2.1083 -2.0895 -2.0895 -2.0806 -2.0806 -2.0669 -2.0669 -2.0380 -2.0380 -2.0242 -2.0242 -1.9998 -1.9998 -1.9941 -1.9941 -1.9588 -1.9588 -1.9479 -1.9479 -1.9432 -1.9432 -1.9156 -1.9156 -1.9028 -1.9028 -1.8631 -1.8631 2.8526 2.8526 4.5732 4.5732 4.7594 4.7594 5.4546 5.4546 6.2630 6.2630 7.0332 7.0332 8.2463 8.2463 8.4161 8.4161 8.5716 8.5716 9.0654 9.0654 9.1019 9.1019 9.3761 9.3761 9.4618 9.4618 9.5620 9.5620 9.6802 9.6802 9.8168 9.8168 10.1419 10.1419 10.7090 10.7090 10.9679 10.9679 11.4945 11.4945 11.5408 11.5408 11.6539 11.6539 12.2236 12.2236 12.3485 12.3485 12.8849 12.8849 13.0520 13.0520 13.1412 13.1412 13.8477 13.8477 13.9508 13.9508 14.1664 14.1664 14.3044 14.3044 14.8312 14.8312 15.0985 15.0985 15.3452 15.3452 15.6835 15.6835 15.7341 15.7341 15.9554 15.9554 16.0874 16.0874 16.1245 16.1245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1892 0.1625 ( 12717 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6738 -36.6738 -36.6735 -36.6735 -32.8210 -32.8210 -32.8203 -32.8203 -32.7407 -32.7407 -32.7404 -32.7404 -29.3842 -29.3842 -29.3840 -29.3840 -10.6658 -10.6658 -10.6635 -10.6635 -10.3077 -10.3077 -10.3040 -10.3040 -10.2640 -10.2640 -10.2637 -10.2637 -3.2061 -3.2061 -3.1703 -3.1703 -3.1339 -3.1339 -3.1235 -3.1235 -3.0910 -3.0910 -3.0648 -3.0648 -3.0424 -3.0424 -3.0276 -3.0276 -2.9576 -2.9576 -2.9517 -2.9517 -2.9242 -2.9242 -2.9181 -2.9181 -2.8888 -2.8888 -2.8776 -2.8776 -2.8657 -2.8657 -2.8614 -2.8614 -2.3411 -2.3411 -2.3306 -2.3306 -2.3112 -2.3112 -2.2938 -2.2938 -2.2622 -2.2622 -2.2477 -2.2477 -2.1804 -2.1804 -2.1714 -2.1714 -2.1476 -2.1476 -2.1287 -2.1287 -2.1088 -2.1088 -2.0963 -2.0963 -2.0733 -2.0733 -2.0613 -2.0613 -2.0383 -2.0383 -2.0232 -2.0232 -2.0015 -2.0015 -1.9854 -1.9854 -1.9607 -1.9607 -1.9541 -1.9541 -1.9400 -1.9400 -1.9189 -1.9189 -1.9013 -1.9013 -1.8772 -1.8772 3.0877 3.0877 3.7769 3.7769 4.9757 4.9757 5.6086 5.6086 6.6085 6.6085 7.5714 7.5714 8.0572 8.0572 8.1628 8.1628 8.8331 8.8331 8.9497 8.9497 9.0260 9.0260 9.2191 9.2191 9.3254 9.3254 9.5986 9.5986 9.8056 9.8056 9.9345 9.9345 10.1371 10.1371 10.4834 10.4834 10.9019 10.9019 10.9944 10.9944 11.2182 11.2182 11.7037 11.7037 11.9689 11.9689 12.1293 12.1293 13.1356 13.1356 13.2599 13.2599 13.4919 13.4919 13.8502 13.8502 14.3385 14.3385 14.4874 14.4874 14.5943 14.5943 14.9199 14.9199 15.0768 15.0768 15.2320 15.2320 15.4679 15.4679 15.6594 15.6594 15.7582 15.7582 16.0504 16.0504 16.1658 16.1658 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7593 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 12727 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6742 -36.6742 -36.6735 -36.6735 -32.8216 -32.8216 -32.8202 -32.8202 -32.7412 -32.7412 -32.7406 -32.7406 -29.3835 -29.3835 -29.3830 -29.3830 -10.6718 -10.6718 -10.6675 -10.6675 -10.3166 -10.3166 -10.3106 -10.3106 -10.2669 -10.2669 -10.2651 -10.2651 -3.1652 -3.1652 -3.1582 -3.1582 -3.1424 -3.1424 -3.1209 -3.1209 -3.0684 -3.0684 -3.0583 -3.0583 -3.0337 -3.0337 -3.0321 -3.0321 -2.9553 -2.9553 -2.9493 -2.9493 -2.9164 -2.9164 -2.9053 -2.9053 -2.8776 -2.8776 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15.9590 15.9918 15.9918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1625 ( 12717 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6740 -36.6740 -36.6737 -36.6737 -32.8212 -32.8212 -32.8206 -32.8206 -32.7410 -32.7410 -32.7407 -32.7407 -29.3834 -29.3834 -29.3831 -29.3831 -10.6707 -10.6707 -10.6686 -10.6686 -10.3151 -10.3151 -10.3121 -10.3121 -10.2664 -10.2664 -10.2655 -10.2655 -3.1742 -3.1742 -3.1615 -3.1615 -3.1316 -3.1316 -3.1218 -3.1218 -3.0688 -3.0688 -3.0638 -3.0638 -3.0302 -3.0302 -3.0257 -3.0257 -2.9550 -2.9550 -2.9505 -2.9505 -2.9134 -2.9134 -2.9059 -2.9059 -2.8791 -2.8791 -2.8750 -2.8750 -2.8651 -2.8651 -2.8617 -2.8617 -2.3422 -2.3422 -2.3181 -2.3181 -2.3067 -2.3067 -2.2934 -2.2934 -2.2629 -2.2629 -2.2579 -2.2579 -2.1878 -2.1878 -2.1684 -2.1684 -2.1470 -2.1470 -2.1335 -2.1335 -2.1207 -2.1207 -2.1082 -2.1082 -2.0827 -2.0827 -2.0690 -2.0690 -2.0364 -2.0364 -2.0172 -2.0172 -2.0056 -2.0056 -2.0008 -2.0008 -1.9710 -1.9710 -1.9680 -1.9680 -1.9339 -1.9339 -1.9223 -1.9223 -1.8973 -1.8973 -1.8867 -1.8867 3.6837 3.6837 4.3649 4.3649 6.3337 6.3337 6.5199 6.5199 6.8153 6.8153 6.8777 6.8777 7.0602 7.0602 7.4839 7.4839 8.1614 8.1614 8.7087 8.7087 8.9401 8.9401 9.2574 9.2574 9.3885 9.3885 9.4772 9.4772 9.8212 9.8212 10.0147 10.0147 10.0784 10.0784 10.1507 10.1507 10.4456 10.4456 10.6311 10.6311 11.1219 11.1219 11.2614 11.2614 11.4745 11.4745 11.6585 11.6585 12.7318 12.7318 12.7945 12.7945 13.1207 13.1207 13.4929 13.4929 13.6159 13.6159 14.1374 14.1374 14.5346 14.5346 14.8093 14.8093 15.1540 15.1540 15.2481 15.2481 15.3036 15.3036 15.5365 15.5365 15.8685 15.8685 15.9766 15.9766 16.0978 16.0978 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1892-0.0000 ( 12709 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6742 -36.6742 -36.6735 -36.6735 -32.8216 -32.8216 -32.8202 -32.8202 -32.7412 -32.7412 -32.7406 -32.7406 -29.3835 -29.3835 -29.3830 -29.3830 -10.6718 -10.6718 -10.6676 -10.6676 -10.3166 -10.3166 -10.3106 -10.3106 -10.2669 -10.2669 -10.2653 -10.2653 -3.1650 -3.1650 -3.1579 -3.1579 -3.1424 -3.1424 -3.1211 -3.1211 -3.0666 -3.0666 -3.0608 -3.0608 -3.0352 -3.0352 -3.0282 -3.0282 -2.9581 -2.9581 -2.9443 -2.9443 -2.9230 -2.9230 -2.9043 -2.9043 -2.8783 -2.8783 -2.8716 -2.8716 -2.8655 -2.8655 -2.8605 -2.8605 -2.3475 -2.3475 -2.3164 -2.3164 -2.3121 -2.3121 -2.3002 -2.3002 -2.2749 -2.2749 -2.2475 -2.2475 -2.1808 -2.1808 -2.1695 -2.1695 -2.1500 -2.1500 -2.1231 -2.1231 -2.1180 -2.1180 -2.1053 -2.1053 -2.0843 -2.0843 -2.0665 -2.0665 -2.0387 -2.0387 -2.0292 -2.0292 -2.0140 -2.0140 -2.0030 -2.0030 -1.9826 -1.9826 -1.9596 -1.9596 -1.9328 -1.9328 -1.9146 -1.9146 -1.8910 -1.8910 -1.8731 -1.8731 3.6036 3.6036 5.2164 5.2164 5.3981 5.3981 6.1259 6.1259 6.5393 6.5393 6.5921 6.5921 7.4223 7.4223 7.7185 7.7185 8.4545 8.4545 8.8719 8.8719 9.0207 9.0207 9.4338 9.4338 9.4903 9.4903 9.6652 9.6652 9.7775 9.7775 9.8527 9.8527 10.1081 10.1081 10.3397 10.3397 10.4225 10.4225 10.4691 10.4691 10.9299 10.9299 11.0296 11.0296 11.8393 11.8393 11.9198 11.9198 12.7726 12.7726 13.0474 13.0474 13.2629 13.2629 13.4548 13.4548 13.8400 13.8400 14.1727 14.1727 14.4192 14.4192 14.7348 14.7348 14.8076 14.8076 14.9755 14.9755 15.3241 15.3241 15.4647 15.4647 15.4946 15.4946 15.8514 15.8514 15.9405 15.9405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.1057 -2.1057 -2.0779 -2.0779 -2.0640 -2.0640 -2.0400 -2.0400 -2.0309 -2.0309 -1.9990 -1.9990 -1.9915 -1.9915 -1.9720 -1.9720 -1.9639 -1.9639 -1.9388 -1.9388 -1.9172 -1.9172 -1.8975 -1.8975 -1.8798 -1.8798 3.8366 3.8366 4.5131 4.5131 5.5102 5.5102 6.0482 6.0482 6.7275 6.7275 7.0627 7.0627 7.4330 7.4330 7.9578 7.9578 8.5951 8.5951 8.7187 8.7187 8.9392 8.9392 9.2903 9.2903 9.4014 9.4014 9.5862 9.5862 9.7739 9.7739 9.8933 9.8933 10.0057 10.0057 10.2779 10.2779 10.4804 10.4804 10.6695 10.6695 10.8790 10.8790 11.2403 11.2403 11.3200 11.3200 11.6587 11.6587 12.6764 12.6764 13.2620 13.2620 13.3379 13.3379 13.4444 13.4444 13.7411 13.7411 14.0062 14.0062 14.3101 14.3101 14.6324 14.6324 14.7765 14.7765 15.1564 15.1564 15.3687 15.3687 15.4085 15.4085 15.6023 15.6023 15.9154 15.9154 16.1920 16.1920 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 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-2.0150 -2.0150 -2.0072 -2.0072 -1.9840 -1.9840 -1.9691 -1.9691 -1.9301 -1.9301 -1.9121 -1.9121 -1.8989 -1.8989 -1.8750 -1.8750 4.3824 4.3824 5.1159 5.1159 5.7614 5.7614 6.5769 6.5769 6.6716 6.6716 6.7338 6.7338 6.9820 6.9820 7.9254 7.9254 7.9987 7.9987 8.5129 8.5129 9.0179 9.0179 9.2558 9.2558 9.3118 9.3118 9.4626 9.4626 9.7143 9.7143 9.8807 9.8807 10.0313 10.0313 10.2287 10.2287 10.4111 10.4111 10.4805 10.4805 10.6236 10.6236 10.7857 10.7857 10.8435 10.8435 10.9545 10.9545 12.7224 12.7224 13.2748 13.2748 13.5531 13.5531 13.7167 13.7167 14.0056 14.0056 14.0231 14.0231 14.4153 14.4153 14.8048 14.8048 15.1559 15.1559 15.2452 15.2452 15.3278 15.3278 15.3925 15.3925 15.5648 15.5648 15.8799 15.8799 16.0145 16.0146 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1625 ( 12684 PWs) bands (ev): -66.0496 -66.0496 -66.0496 -66.0496 -36.6741 -36.6741 -36.6738 -36.6738 -32.8214 -32.8214 -32.8207 -32.8207 -32.7412 -32.7412 -32.7409 -32.7409 -29.3830 -29.3830 -29.3827 -29.3827 -10.6734 -10.6734 -10.6714 -10.6714 -10.3193 -10.3193 -10.3166 -10.3166 -10.2670 -10.2670 -10.2658 -10.2658 -3.1577 -3.1577 -3.1472 -3.1472 -3.1351 -3.1351 -3.1242 -3.1242 -3.0612 -3.0612 -3.0559 -3.0559 -3.0318 -3.0318 -3.0211 -3.0211 -2.9488 -2.9488 -2.9471 -2.9471 -2.9152 -2.9152 -2.9075 -2.9075 -2.8815 -2.8815 -2.8745 -2.8745 -2.8601 -2.8601 -2.8567 -2.8567 -2.3400 -2.3400 -2.3203 -2.3203 -2.3071 -2.3071 -2.2893 -2.2893 -2.2617 -2.2617 -2.2481 -2.2481 -2.2011 -2.2011 -2.1708 -2.1708 -2.1573 -2.1573 -2.1292 -2.1292 -2.1255 -2.1255 -2.1073 -2.1073 -2.0834 -2.0834 -2.0672 -2.0672 -2.0403 -2.0403 -2.0199 -2.0199 -2.0126 -2.0126 -2.0061 -2.0061 -1.9797 -1.9797 -1.9729 -1.9729 -1.9334 -1.9334 -1.9224 -1.9224 -1.8932 -1.8932 -1.8819 -1.8819 4.5827 4.5827 5.1565 5.1565 5.3667 5.3667 6.0635 6.0635 6.7708 6.7708 6.8965 6.8965 7.2631 7.2631 7.7192 7.7192 8.6177 8.6177 8.7841 8.7841 8.9513 8.9513 9.0668 9.0668 9.3250 9.3250 9.5655 9.5655 9.7207 9.7207 9.7902 9.7902 10.2101 10.2101 10.2261 10.2261 10.2418 10.2418 10.4395 10.4395 10.7300 10.7300 10.7846 10.7846 10.9347 10.9347 11.0462 11.0462 12.5662 12.5662 12.7157 12.7157 12.9229 12.9229 12.9718 12.9718 13.9914 13.9914 14.0601 14.0601 14.5233 14.5233 14.7336 14.7336 15.1435 15.1435 15.1634 15.1634 15.2385 15.2385 15.4573 15.4573 16.0925 16.0925 16.1458 16.1458 16.2494 16.2494 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 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=-0.5000 0.1892 0.0000 ( 12666 PWs) bands (ev): -66.0496 -66.0496 -66.0495 -66.0495 -36.6743 -36.6743 -36.6736 -36.6736 -32.8217 -32.8217 -32.8204 -32.8204 -32.7414 -32.7414 -32.7408 -32.7408 -29.3831 -29.3831 -29.3826 -29.3826 -10.6744 -10.6744 -10.6705 -10.6705 -10.3206 -10.3206 -10.3153 -10.3153 -10.2676 -10.2676 -10.2655 -10.2655 -3.1655 -3.1655 -3.1521 -3.1521 -3.1310 -3.1310 -3.1160 -3.1160 -3.0666 -3.0666 -3.0476 -3.0476 -3.0381 -3.0381 -3.0137 -3.0137 -2.9615 -2.9615 -2.9393 -2.9393 -2.9205 -2.9205 -2.8998 -2.8998 -2.8771 -2.8771 -2.8695 -2.8695 -2.8629 -2.8629 -2.8587 -2.8587 -2.3539 -2.3539 -2.3259 -2.3259 -2.2858 -2.2858 -2.2844 -2.2844 -2.2710 -2.2710 -2.2333 -2.2333 -2.2256 -2.2256 -2.1922 -2.1922 -2.1452 -2.1452 -2.1428 -2.1428 -2.1152 -2.1152 -2.1019 -2.1019 -2.0880 -2.0880 -2.0694 -2.0694 -2.0510 -2.0510 -2.0296 -2.0296 -2.0190 -2.0190 -1.9995 -1.9995 -1.9831 -1.9831 -1.9592 -1.9592 -1.9253 -1.9253 -1.9145 -1.9145 -1.8820 -1.8820 -1.8752 -1.8752 4.5456 4.5456 5.2197 5.2197 5.7236 5.7236 6.0678 6.0678 6.7561 6.7561 6.7963 6.7963 7.0023 7.0023 7.5362 7.5362 7.9433 7.9433 8.2487 8.2487 9.1186 9.1186 9.4631 9.4631 9.4818 9.4818 9.6725 9.6725 9.8379 9.8379 9.9948 9.9948 10.0657 10.0657 10.2086 10.2086 10.3083 10.3083 10.3636 10.3636 10.5162 10.5162 10.9514 10.9514 11.0605 11.0605 11.9852 11.9852 12.8186 12.8186 13.2465 13.2465 13.3901 13.3901 13.4900 13.4900 13.7381 13.7381 14.1843 14.1843 14.4699 14.4699 14.4975 14.4975 14.6927 14.6927 15.0815 15.0815 15.2754 15.2754 15.3966 15.3966 15.5249 15.5249 15.5476 15.5476 15.6930 15.6930 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4871 0.4871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1892 0.1625 ( 12702 PWs) bands (ev): -66.0496 -66.0496 -66.0496 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7.9761 7.9761 8.3459 8.3459 8.7308 8.7308 8.9783 8.9783 9.3076 9.3076 9.3374 9.3374 9.5498 9.5498 9.6647 9.6647 9.9010 9.9010 10.1146 10.1146 10.2566 10.2566 10.3160 10.3160 10.5412 10.5412 10.6975 10.6975 10.8394 10.8394 11.2531 11.2531 11.3965 11.3965 12.7210 12.7210 12.9511 12.9511 13.0314 13.0314 13.4519 13.4519 13.4881 13.4881 13.9223 13.9223 14.0616 14.0616 14.7265 14.7265 14.8128 14.8128 15.1411 15.1411 15.1902 15.1902 15.2786 15.2786 15.8074 15.8074 15.9835 15.9835 16.1404 16.1404 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9845 ev ! total energy = -1724.83460504 Ry Harris-Foulkes estimate = -1724.83460505 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -640.55488189 Ry hartree contribution = 435.70786418 Ry xc contribution = -453.74618062 Ry ewald contribution = -1066.24118086 Ry smearing contrib. (-TS) = -0.00022585 Ry convergence has been achieved in 12 iterations Writing output data file CaIn4Rh.save init_run : 5.65s CPU 5.83s WALL ( 1 calls) electrons : 228.00s CPU 229.90s WALL ( 1 calls) Called by init_run: wfcinit : 5.11s CPU 5.18s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 201.08s CPU 202.68s WALL ( 12 calls) sum_band : 24.18s CPU 24.45s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 2.64s CPU 2.67s WALL ( 13 calls) mix_rho : 0.09s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.27s WALL ( 400 calls) cegterg : 196.62s CPU 198.06s WALL ( 192 calls) Called by sum_band: sum_band:bec : 3.04s CPU 3.02s WALL ( 192 calls) addusdens : 1.52s CPU 1.53s WALL ( 12 calls) Called by *egterg: h_psi : 104.84s CPU 106.19s WALL ( 1137 calls) s_psi : 13.20s CPU 13.26s WALL ( 1137 calls) g_psi : 0.11s CPU 0.14s WALL ( 929 calls) cdiaghg : 62.03s CPU 62.23s WALL ( 1121 calls) cegterg:over : 8.26s CPU 8.26s WALL ( 929 calls) cegterg:upda : 6.09s CPU 6.05s WALL ( 929 calls) cegterg:last : 2.21s CPU 2.20s WALL ( 192 calls) cdiaghg:chol : 3.21s CPU 3.23s WALL ( 1121 calls) cdiaghg:inve : 2.56s CPU 2.60s WALL ( 1121 calls) cdiaghg:para : 5.09s CPU 5.15s WALL ( 2242 calls) Called by h_psi: h_psi:vloc : 84.63s CPU 85.96s WALL ( 1137 calls) h_psi:vnl : 19.96s CPU 19.98s WALL ( 1137 calls) add_vuspsi : 10.64s CPU 10.72s WALL ( 1137 calls) General routines calbec : 12.73s CPU 12.71s WALL ( 1329 calls) fft : 0.29s CPU 0.27s WALL ( 387 calls) ffts : 0.05s CPU 0.04s WALL ( 100 calls) fftw : 95.47s CPU 97.08s WALL ( 458328 calls) interpolate : 0.12s CPU 0.11s WALL ( 100 calls) Parallel routines fft_scatter : 57.74s CPU 58.18s WALL ( 458815 calls) PWSCF : 4m 3.76s CPU 4m10.75s WALL This run was terminated on: 5:52:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=