Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:14:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 29 8 2166 1037 155 Max 48 30 9 2171 1061 159 Sum 3403 2095 587 156063 75565 11279 bravais-lattice index = 14 lattice parameter (alat) = 14.7620 a.u. unit-cell volume = 1583.6473 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 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)= 14.761973 celldm(2)= 0.604299 celldm(3)= 0.816045 celldm(4)= 0.058348 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 0.604299 0.000000 ) a(3) = ( 0.000000 0.047615 0.814655 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.654811 -0.096720 ) b(3) = ( 0.000000 0.000000 1.227514 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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. # 5 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 22 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 0.3068784), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.6137568), wk = 0.0166667 k( 4) = ( 0.0000000 0.3309622 -0.0193440), wk = 0.0333333 k( 5) = ( 0.0000000 0.3309622 0.2875345), wk = 0.0333333 k( 6) = ( 0.0000000 0.3309622 -0.6331008), wk = 0.0333333 k( 7) = ( 0.0000000 0.3309622 -0.3262224), wk = 0.0333333 k( 8) = ( 0.0000000 0.6619243 -0.0386879), wk = 0.0333333 k( 9) = ( 0.0000000 0.6619243 0.2681905), wk = 0.0333333 k( 10) = ( 0.0000000 0.6619243 -0.6524448), wk = 0.0333333 k( 11) = ( 0.0000000 0.6619243 -0.3455664), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.3068784), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.6137568), wk = 0.0333333 k( 15) = ( 0.3333333 0.3309622 -0.0193440), wk = 0.0666667 k( 16) = ( 0.3333333 0.3309622 0.2875345), wk = 0.0666667 k( 17) = ( 0.3333333 0.3309622 -0.6331008), wk = 0.0666667 k( 18) = ( 0.3333333 0.3309622 -0.3262224), wk = 0.0666667 k( 19) = ( 0.3333333 0.6619243 -0.0386879), wk = 0.0666667 k( 20) = ( 0.3333333 0.6619243 0.2681905), wk = 0.0666667 k( 21) = ( 0.3333333 0.6619243 -0.6524448), wk = 0.0666667 k( 22) = ( 0.3333333 0.6619243 -0.3455664), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0333333 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0333333 k( 12) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0666667 k( 14) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0333333 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 17) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0666667 k( 18) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0666667 k( 19) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0666667 k( 20) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 21) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0666667 k( 22) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0666667 Dense grid: 156063 G-vectors FFT dimensions: ( 90, 54, 72) Smooth grid: 75565 G-vectors FFT dimensions: ( 72, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 268, 106) NL pseudopotentials 0.55 Mb ( 134, 268) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.02 Mb ( 2168) G-vector shells 0.02 Mb ( 2032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 268, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.87 Mb ( 268, 2, 106) Arrays for rho mixing 0.59 Mb ( 4860, 8) Initial potential from superposition of free atoms starting charge 87.99821, renormalised to 88.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 21.5 secs total energy = -570.41972474 Ry Harris-Foulkes estimate = -571.29793035 Ry estimated scf accuracy < 1.17619081 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.3 total cpu time spent up to now is 37.6 secs total energy = -570.53748088 Ry Harris-Foulkes estimate = -571.53409546 Ry estimated scf accuracy < 2.26985361 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.1 total cpu time spent up to now is 49.7 secs total energy = -571.02010005 Ry Harris-Foulkes estimate = -571.04450082 Ry estimated scf accuracy < 0.05628643 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-05, avg # of iterations = 4.3 total cpu time spent up to now is 62.0 secs total energy = -571.02806159 Ry Harris-Foulkes estimate = -571.03236085 Ry estimated scf accuracy < 0.00955007 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 4.2 total cpu time spent up to now is 75.2 secs total energy = -571.03009680 Ry Harris-Foulkes estimate = -571.03076449 Ry estimated scf accuracy < 0.00143934 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.3 total cpu time spent up to now is 87.3 secs total energy = -571.03035560 Ry Harris-Foulkes estimate = -571.03044415 Ry estimated scf accuracy < 0.00019261 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 98.1 secs total energy = -571.03037555 Ry Harris-Foulkes estimate = -571.03039235 Ry estimated scf accuracy < 0.00003253 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 total cpu time spent up to now is 109.7 secs total energy = -571.03038378 Ry Harris-Foulkes estimate = -571.03038407 Ry estimated scf accuracy < 0.00000128 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 120.8 secs total energy = -571.03038411 Ry Harris-Foulkes estimate = -571.03038411 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 133.1 secs total energy = -571.03038412 Ry Harris-Foulkes estimate = -571.03038413 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 143.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9469 PWs) bands (ev): -18.6596 -18.6596 -18.6027 -18.6027 -14.3455 -14.3455 -14.2066 -14.2066 -7.9606 -7.9606 -7.6887 -7.6887 -3.3001 -3.3001 -2.6737 -2.6737 -1.6164 -1.6164 -1.5431 -1.5431 -0.8282 -0.8282 -0.7258 -0.7258 -0.3248 -0.3248 0.2156 0.2156 0.3268 0.3268 0.4819 0.4819 0.6737 0.6737 0.7231 0.7231 0.9933 0.9933 1.1312 1.1312 1.1881 1.1881 1.2410 1.2410 1.3143 1.3143 1.6670 1.6670 1.7586 1.7586 1.8387 1.8387 1.9045 1.9045 2.0758 2.0758 2.1277 2.1277 2.2205 2.2205 2.4113 2.4113 2.5103 2.5103 2.5373 2.5373 2.5967 2.5967 2.6445 2.6445 2.8301 2.8301 2.8806 2.8806 2.9909 2.9909 3.4062 3.4062 3.6167 3.6167 3.8918 3.8918 3.9246 3.9246 4.2562 4.2562 4.3866 4.3866 5.6680 5.6680 8.0698 8.0698 8.6805 8.6805 9.0143 9.0143 9.3972 9.3972 10.3225 10.3225 10.8254 10.8254 11.4638 11.4638 11.7217 11.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3069 ( 9440 PWs) bands (ev): -18.6594 -18.6593 -18.6025 -18.6025 -14.3453 -14.3453 -14.2063 -14.2063 -7.9645 -7.9644 -7.6882 -7.6882 -3.2994 -3.2993 -2.6716 -2.6710 -1.5975 -1.5966 -1.4963 -1.4948 -0.8550 -0.8456 -0.8267 -0.8163 -0.1772 -0.1589 0.2415 0.2558 0.2856 0.3038 0.4843 0.4999 0.6741 0.7171 0.7630 0.7852 0.8915 0.9132 1.0739 1.1016 1.1388 1.1647 1.2186 1.2480 1.2548 1.3128 1.5660 1.5816 1.6917 1.7189 1.7298 1.7993 1.8964 1.9072 1.9965 2.0752 2.1305 2.1582 2.2608 2.3209 2.4145 2.4259 2.5004 2.5100 2.5337 2.5760 2.6200 2.6521 2.6856 2.7605 2.7800 2.8293 2.9833 3.0218 3.0614 3.1505 3.3739 3.4123 3.5364 3.6036 3.7439 3.7911 3.8644 3.8850 4.1099 4.1263 4.2837 4.3129 6.0828 6.0909 8.2525 8.2672 8.5099 8.5304 8.6782 8.6993 9.3434 9.3696 10.5965 10.6004 11.1381 11.1547 11.6528 11.6707 12.0939 12.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6138 ( 9420 PWs) bands (ev): -18.6591 -18.6591 -18.6023 -18.6023 -14.3451 -14.3451 -14.2060 -14.2060 -7.9683 -7.9683 -7.6878 -7.6878 -3.2985 -3.2985 -2.6689 -2.6689 -1.5769 -1.5769 -1.4421 -1.4421 -0.9217 -0.9217 -0.8446 -0.8446 0.0693 0.0693 0.0796 0.0796 0.4114 0.4114 0.5259 0.5259 0.6887 0.6887 0.7060 0.7060 0.8930 0.8930 1.0400 1.0400 1.0813 1.0813 1.1979 1.1979 1.2873 1.2873 1.5139 1.5139 1.5602 1.5602 1.7842 1.7842 1.9172 1.9172 2.0580 2.0580 2.1415 2.1415 2.3172 2.3172 2.3839 2.3839 2.4583 2.4583 2.6076 2.6076 2.6844 2.6844 2.7756 2.7756 2.9501 2.9501 3.1036 3.1036 3.1790 3.1790 3.3084 3.3084 3.4349 3.4349 3.7035 3.7035 3.9103 3.9103 3.9296 3.9296 4.2801 4.2801 6.4757 6.4757 8.1752 8.1752 8.2759 8.2759 8.7510 8.7510 9.4450 9.4450 10.8733 10.8733 11.7389 11.7389 11.8172 11.8172 11.8939 11.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3310-0.0193 ( 9468 PWs) bands (ev): -18.6536 -18.6535 -18.6016 -18.6016 -14.3479 -14.3478 -14.2199 -14.2198 -7.9153 -7.9152 -7.6878 -7.6871 -3.3483 -3.3474 -2.7306 -2.7281 -1.6195 -1.6024 -1.2629 -1.2528 -0.8127 -0.8108 -0.7244 -0.7188 -0.3801 -0.3729 0.0734 0.0970 0.3467 0.3844 0.5281 0.5925 0.6071 0.6428 0.7147 0.7578 0.9046 0.9752 1.0180 1.0767 1.0971 1.1692 1.2010 1.2569 1.3036 1.3678 1.6822 1.7127 1.7586 1.8069 1.8358 1.8853 1.9104 1.9510 2.0620 2.1176 2.1397 2.1634 2.2278 2.2435 2.3543 2.3939 2.4638 2.4867 2.5172 2.5538 2.5803 2.5986 2.6296 2.7060 2.7364 2.7680 2.8173 2.8915 2.9504 2.9574 3.0579 3.1369 3.4812 3.5361 3.7423 3.7789 3.8107 3.8425 4.1211 4.1648 4.3825 4.4349 6.4106 6.4389 8.2911 8.3928 8.8692 8.9249 9.2368 9.2440 9.4995 9.5054 10.0329 10.0431 10.4771 10.4895 10.9305 11.0383 11.1605 11.2573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3310 0.2875 ( 9475 PWs) bands (ev): -18.6533 -18.6533 -18.6014 -18.6014 -14.3477 -14.3476 -14.2197 -14.2196 -7.9176 -7.9175 -7.6866 -7.6860 -3.3483 -3.3475 -2.7264 -2.7239 -1.5925 -1.5761 -1.2132 -1.2047 -0.8426 -0.8316 -0.8150 -0.8032 -0.2421 -0.2331 0.0850 0.1253 0.3233 0.3551 0.5368 0.5550 0.6330 0.6846 0.7009 0.7181 0.8582 0.8970 0.9205 0.9749 1.1328 1.1836 1.2258 1.2413 1.2956 1.3425 1.5669 1.5712 1.7144 1.7324 1.7960 1.8322 1.9035 1.9434 2.0224 2.0751 2.1397 2.1788 2.2766 2.3311 2.3698 2.3759 2.4637 2.5015 2.5380 2.5631 2.5703 2.6520 2.6701 2.7505 2.7814 2.8149 2.9158 2.9802 3.0044 3.0667 3.1698 3.2853 3.3839 3.4303 3.5937 3.6089 3.8703 3.8987 4.1305 4.1809 4.2571 4.3250 6.7629 6.8048 8.3881 8.4478 8.7399 8.7896 8.9475 8.9633 9.3270 9.3619 10.2092 10.2174 10.5684 10.6327 10.8293 10.8531 11.7240 11.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3310-0.6331 ( 9445 PWs) bands (ev): -18.6531 -18.6531 -18.6012 -18.6012 -14.3475 -14.3474 -14.2194 -14.2193 -7.9204 -7.9203 -7.6856 -7.6849 -3.3470 -3.3462 -2.7249 -2.7223 -1.5829 -1.5669 -1.1759 -1.1657 -0.8925 -0.8842 -0.8445 -0.8406 -0.0515 -0.0444 0.0709 0.0965 0.3490 0.3543 0.5265 0.5516 0.6718 0.6916 0.7013 0.7175 0.8206 0.8449 0.9128 0.9732 1.0796 1.1255 1.1665 1.1925 1.2299 1.2952 1.4876 1.4980 1.5518 1.5758 1.7584 1.8110 1.9300 1.9340 2.0201 2.0925 2.1841 2.1946 2.3039 2.3469 2.3895 2.4017 2.4188 2.4843 2.5681 2.5975 2.6177 2.6673 2.7560 2.8077 2.8776 2.9174 3.0038 3.0793 3.1090 3.1602 3.2263 3.2436 3.3126 3.3774 3.4797 3.4967 3.8774 3.9262 4.0972 4.1173 4.2156 4.2385 7.2011 7.2555 8.2205 8.2378 8.4307 8.4437 8.5718 8.6938 9.7177 9.7516 10.0846 10.1210 11.1338 11.1384 11.4008 11.4040 11.7314 11.7723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3310-0.3262 ( 9454 PWs) bands (ev): -18.6533 -18.6533 -18.6014 -18.6014 -14.3477 -14.3476 -14.2196 -14.2195 -7.9181 -7.9180 -7.6867 -7.6860 -3.3470 -3.3461 -2.7292 -2.7264 -1.6095 -1.5927 -1.2344 -1.2233 -0.8567 -0.8507 -0.7796 -0.7759 -0.2345 -0.2289 0.1090 0.1525 0.3715 0.3914 0.4860 0.5834 0.6133 0.6260 0.7291 0.8024 0.8761 0.9455 1.0177 1.0412 1.0881 1.1045 1.1924 1.2132 1.2601 1.2889 1.5386 1.5532 1.6756 1.7079 1.7596 1.8209 1.9018 1.9409 2.0422 2.1056 2.1592 2.1902 2.2665 2.3253 2.3886 2.4190 2.4570 2.4865 2.5260 2.5694 2.5838 2.6202 2.6554 2.7248 2.7825 2.8209 2.9378 2.9793 3.0389 3.0878 3.1485 3.2310 3.4894 3.5191 3.6239 3.6483 3.8404 3.8603 4.0984 4.1434 4.2342 4.2625 6.7923 6.8306 8.3229 8.3930 8.5403 8.5634 8.9467 8.9726 9.3801 9.4140 10.2876 10.2971 10.7639 10.7795 11.0807 11.1349 11.7436 11.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6619-0.0387 ( 9466 PWs) bands (ev): -18.6431 -18.6431 -18.6005 -18.6005 -14.3506 -14.3505 -14.2425 -14.2425 -7.8230 -7.8227 -7.7033 -7.7026 -3.4162 -3.4158 -2.7993 -2.7980 -1.4933 -1.4842 -0.8806 -0.8755 -0.7895 -0.7880 -0.6891 -0.6842 -0.4554 -0.4443 -0.0744 -0.0694 0.0505 0.0794 0.5237 0.5593 0.6352 0.6945 0.7737 0.8154 0.8171 0.8908 1.0411 1.0682 1.1340 1.1456 1.2803 1.2948 1.3412 1.3628 1.6846 1.7061 1.8066 1.8287 1.8816 1.9284 1.9682 2.0099 2.0445 2.0829 2.1432 2.1589 2.2280 2.2432 2.2988 2.3593 2.4017 2.4209 2.4571 2.5091 2.5424 2.5468 2.6133 2.6503 2.7161 2.7626 2.8002 2.8191 2.8493 2.8845 3.0740 3.0864 3.3304 3.3371 3.6112 3.6236 3.7430 3.7456 3.8710 3.8994 4.3250 4.3446 7.6114 7.7716 7.8515 8.0314 9.1703 9.1765 9.3542 9.3584 9.8088 9.8334 10.1813 10.2824 10.5094 10.5191 10.6270 10.6757 10.7904 10.8353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6619 0.2682 ( 9464 PWs) bands (ev): -18.6429 -18.6429 -18.6003 -18.6003 -14.3504 -14.3503 -14.2423 -14.2423 -7.8232 -7.8229 -7.7010 -7.7003 -3.4162 -3.4157 -2.7959 -2.7945 -1.4847 -1.4766 -0.8828 -0.8773 -0.8208 -0.8173 -0.7283 -0.7157 -0.3348 -0.3291 -0.0097 0.0171 0.0779 0.1236 0.4927 0.5173 0.5880 0.6680 0.7244 0.7459 0.8062 0.8607 0.9398 0.9802 1.1164 1.1182 1.2206 1.2716 1.2959 1.3501 1.5463 1.5625 1.7228 1.7985 1.8432 1.8961 1.9261 1.9632 2.0381 2.0698 2.1247 2.2053 2.3046 2.3346 2.3421 2.3788 2.4256 2.4783 2.4892 2.5358 2.5638 2.6002 2.6149 2.6684 2.7178 2.7727 2.8674 2.8980 2.9319 2.9908 3.1215 3.2019 3.2384 3.3563 3.4078 3.4288 3.7741 3.8195 4.0537 4.0954 4.3764 4.4106 7.7427 7.8686 7.9759 8.0881 8.8530 8.8949 9.1034 9.1385 9.6261 9.6320 10.0104 10.0984 10.5676 10.6170 10.6897 10.6991 11.0176 11.0737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6619-0.6524 ( 9446 PWs) bands (ev): -18.6427 -18.6427 -18.6001 -18.6001 -14.3502 -14.3501 -14.2420 -14.2420 -7.8238 -7.8235 -7.6987 -7.6981 -3.4155 -3.4151 -2.7942 -2.7928 -1.4889 -1.4806 -0.9005 -0.8940 -0.8647 -0.8632 -0.7211 -0.7135 -0.1907 -0.1828 0.0888 0.1062 0.1497 0.1584 0.4414 0.4552 0.5752 0.6049 0.7106 0.7329 0.7350 0.7877 0.8850 0.8999 1.1124 1.1307 1.1459 1.1772 1.2361 1.2544 1.4634 1.4773 1.6204 1.6546 1.7907 1.8150 1.9536 1.9839 2.0683 2.1403 2.1671 2.2344 2.3533 2.3651 2.3717 2.4131 2.4373 2.4485 2.5165 2.5473 2.5800 2.6176 2.6458 2.6734 2.7627 2.8031 2.9436 2.9883 3.0067 3.0450 3.1395 3.1598 3.2769 3.2985 3.4062 3.4365 3.8734 3.9135 4.1052 4.1419 4.4098 4.4195 7.8919 7.9844 8.0568 8.1357 8.4084 8.5199 8.9245 8.9618 9.3593 9.4388 10.2533 10.2851 10.5575 10.5717 11.2849 11.3159 11.3501 11.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6619-0.3456 ( 9461 PWs) bands (ev): -18.6429 -18.6429 -18.6003 -18.6003 -14.3504 -14.3503 -14.2423 -14.2422 -7.8235 -7.8232 -7.7010 -7.7004 -3.4156 -3.4152 -2.7977 -2.7962 -1.4972 -1.4877 -0.9011 -0.8974 -0.8292 -0.8234 -0.7029 -0.6998 -0.3286 -0.3257 0.0151 0.0380 0.0938 0.1195 0.4872 0.5154 0.6271 0.6445 0.7526 0.7736 0.7981 0.8439 0.9843 1.0302 1.0875 1.1248 1.2040 1.2303 1.2802 1.3075 1.5807 1.5931 1.6856 1.7808 1.8239 1.8316 1.9347 1.9675 2.0524 2.0825 2.1104 2.1726 2.3010 2.3342 2.3659 2.3997 2.4251 2.4371 2.4889 2.5154 2.5403 2.5647 2.6259 2.6845 2.7365 2.7659 2.8691 2.9245 2.9592 3.0040 3.1382 3.1732 3.3089 3.3364 3.4861 3.5720 3.7994 3.8541 3.9563 3.9671 4.3477 4.3543 7.7125 7.8907 7.9452 8.1410 8.6730 8.6765 9.2956 9.3558 9.6132 9.6596 9.8947 9.9274 10.5686 10.5855 10.9984 11.0105 11.1708 11.1956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 9447 PWs) bands (ev): -18.6456 -18.6456 -18.6172 -18.6172 -14.3109 -14.3108 -14.2414 -14.2414 -7.8961 -7.8960 -7.7603 -7.7603 -3.1660 -3.1658 -2.8597 -2.8594 -1.5719 -1.5699 -1.5424 -1.5405 -0.7983 -0.7967 -0.7476 -0.7466 -0.1965 -0.1933 0.0723 0.0747 0.4257 0.4343 0.5589 0.5799 0.6760 0.6862 0.8331 0.8415 1.0192 1.0270 1.0608 1.1087 1.1274 1.1812 1.2120 1.2482 1.2786 1.3310 1.4918 1.5149 1.7250 1.7317 1.7769 1.7886 1.9099 1.9101 2.0303 2.0521 2.1052 2.1156 2.1640 2.1669 2.3806 2.4263 2.4446 2.4576 2.5273 2.5288 2.5602 2.5684 2.6215 2.6720 2.8052 2.8194 2.8979 2.9279 3.0878 3.1337 3.4412 3.4886 3.6896 3.6941 3.7565 3.8027 3.9098 3.9370 4.0777 4.0990 4.1526 4.1917 6.5104 6.5113 7.5709 7.5770 9.2140 9.2224 9.4555 9.4604 9.6106 9.6190 10.0160 10.0311 10.4640 10.4886 10.5627 10.5642 11.9125 11.9230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3069 ( 9432 PWs) bands (ev): -18.6454 -18.6454 -18.6169 -18.6169 -14.3106 -14.3106 -14.2411 -14.2411 -7.8990 -7.8990 -7.7611 -7.7611 -3.1648 -3.1645 -2.8578 -2.8574 -1.5434 -1.5411 -1.5001 -1.4978 -0.8356 -0.8280 -0.8214 -0.8127 -0.0781 -0.0596 0.1489 0.1660 0.3584 0.3633 0.5295 0.5484 0.6925 0.7168 0.8500 0.8706 0.9404 0.9870 1.0315 1.0478 1.1242 1.1804 1.2245 1.2547 1.2684 1.3431 1.4599 1.4915 1.6269 1.6504 1.7343 1.7546 1.8246 1.8535 2.0047 2.0257 2.0997 2.1360 2.1779 2.2017 2.3774 2.4038 2.4284 2.4766 2.5017 2.5360 2.5751 2.6000 2.6895 2.7751 2.8418 2.8668 2.9806 3.0559 3.2172 3.2573 3.4362 3.4612 3.5660 3.6079 3.6530 3.7008 3.8807 3.9013 4.0120 4.0640 4.0821 4.1100 6.8496 6.8549 7.7798 7.7936 8.7726 8.7883 8.9266 8.9519 9.8767 9.8878 10.4446 10.4635 10.6302 10.6558 10.8363 10.8633 11.8651 11.8741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.6138 ( 9422 PWs) bands (ev): -18.6451 -18.6451 -18.6167 -18.6167 -14.3104 -14.3104 -14.2409 -14.2408 -7.9019 -7.9019 -7.7619 -7.7619 -3.1636 -3.1633 -2.8558 -2.8555 -1.5125 -1.5101 -1.4525 -1.4502 -0.8915 -0.8911 -0.8552 -0.8547 0.1294 0.1412 0.2011 0.2021 0.2950 0.3097 0.4479 0.4492 0.7490 0.7668 0.8110 0.8144 0.9632 0.9638 1.0026 1.0243 1.1360 1.1528 1.1865 1.2010 1.2710 1.2775 1.3988 1.4147 1.6014 1.6126 1.6912 1.7092 1.8296 1.8593 2.0318 2.0364 2.0952 2.0991 2.1693 2.1873 2.3846 2.3936 2.3969 2.4474 2.5598 2.5786 2.6132 2.6259 2.8036 2.8038 2.9259 2.9609 3.1400 3.1622 3.2328 3.2801 3.3745 3.3995 3.4346 3.4981 3.6032 3.6689 3.8103 3.8643 3.9467 3.9839 4.0674 4.0730 7.2830 7.2968 8.1376 8.1509 8.2656 8.2785 8.4819 8.4851 10.1074 10.1141 10.7589 10.7737 11.0764 11.0833 11.3178 11.3235 11.6185 11.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3310-0.0193 ( 9461 PWs) bands (ev): -18.6408 -18.6408 -18.6148 -18.6148 -14.3160 -14.3159 -14.2520 -14.2519 -7.8605 -7.8605 -7.7469 -7.7465 -3.2135 -3.2125 -2.9098 -2.9083 -1.5233 -1.5120 -1.3472 -1.3426 -0.7881 -0.7853 -0.7444 -0.7399 -0.2478 -0.2412 -0.0096 0.0029 0.4425 0.4556 0.5438 0.5694 0.6521 0.7136 0.7718 0.8218 0.9486 0.9759 1.0417 1.0581 1.1053 1.1322 1.2154 1.2642 1.2818 1.3422 1.4750 1.5511 1.7392 1.7478 1.8040 1.8304 1.9240 1.9381 2.0304 2.0494 2.1005 2.1256 2.1691 2.1856 2.3545 2.4082 2.4351 2.4493 2.4870 2.4993 2.5172 2.5386 2.6284 2.6651 2.7194 2.7310 2.9036 2.9349 3.0082 3.0317 3.4186 3.4327 3.6217 3.6450 3.7536 3.7751 3.8058 3.8508 3.9317 4.0068 4.2066 4.2396 6.9589 6.9634 7.8887 7.9396 9.0788 9.0880 9.2825 9.3156 9.5638 9.5799 9.9614 9.9995 10.2498 10.2829 10.8812 10.9018 11.2835 11.3013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3310 0.2875 ( 9448 PWs) bands (ev): -18.6405 -18.6405 -18.6146 -18.6146 -14.3158 -14.3157 -14.2517 -14.2517 -7.8621 -7.8620 -7.7468 -7.7463 -3.2124 -3.2115 -2.9066 -2.9050 -1.4897 -1.4786 -1.3016 -1.2975 -0.8331 -0.8221 -0.8140 -0.8034 -0.1378 -0.1259 0.0561 0.0757 0.3832 0.3924 0.5123 0.5385 0.6624 0.7350 0.7724 0.8266 0.8725 0.9152 0.9666 1.0236 1.0597 1.1435 1.2266 1.2642 1.2965 1.3514 1.4581 1.4916 1.6341 1.6474 1.7416 1.7692 1.8451 1.8784 2.0225 2.0525 2.0888 2.1162 2.1959 2.2408 2.3523 2.3788 2.4026 2.4309 2.4892 2.5127 2.5279 2.5576 2.7045 2.7941 2.8462 2.9028 2.9497 3.0439 3.1001 3.1740 3.3795 3.4123 3.5193 3.5531 3.6571 3.7163 3.8250 3.8989 3.9894 4.0033 4.1283 4.1521 7.2009 7.2176 8.0028 8.0563 8.7490 8.7719 8.9007 8.9395 9.7923 9.8138 10.1006 10.1130 10.5735 10.5922 10.9065 10.9350 11.2817 11.3206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3310-0.6331 ( 9440 PWs) bands (ev): -18.6403 -18.6403 -18.6144 -18.6144 -14.3156 -14.3155 -14.2515 -14.2514 -7.8640 -7.8640 -7.7468 -7.7464 -3.2106 -3.2097 -2.9044 -2.9028 -1.4735 -1.4627 -1.2710 -1.2659 -0.8785 -0.8717 -0.8542 -0.8494 0.0576 0.0650 0.1735 0.1969 0.2595 0.2710 0.4142 0.4450 0.7168 0.7564 0.7976 0.8271 0.9034 0.9206 0.9540 0.9982 1.0595 1.1110 1.1595 1.1874 1.2383 1.2699 1.3802 1.4208 1.5870 1.6022 1.6549 1.6751 1.8652 1.8902 2.0206 2.0660 2.0961 2.1320 2.1923 2.2162 2.3802 2.3924 2.4324 2.4735 2.5374 2.5699 2.5962 2.6113 2.7286 2.7974 2.8721 2.8945 3.0835 3.1531 3.2201 3.2431 3.3237 3.3695 3.4118 3.4933 3.5376 3.6463 3.8224 3.9029 4.0031 4.0398 4.0926 4.1132 7.5825 7.6057 8.1259 8.1833 8.3365 8.3924 8.4495 8.5068 9.9965 10.0046 10.3943 10.4119 10.8629 10.8696 11.2775 11.3012 11.6448 11.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3310-0.3262 ( 9446 PWs) bands (ev): -18.6405 -18.6405 -18.6146 -18.6146 -14.3158 -14.3157 -14.2517 -14.2516 -7.8625 -7.8624 -7.7469 -7.7465 -3.2117 -3.2107 -2.9076 -2.9060 -1.5083 -1.4973 -1.3226 -1.3174 -0.8330 -0.8283 -0.7955 -0.7924 -0.1160 -0.1064 0.0867 0.1049 0.3750 0.3929 0.4801 0.5115 0.6739 0.7331 0.7891 0.8540 0.9394 0.9909 1.0203 1.0496 1.1149 1.1330 1.1804 1.2068 1.2460 1.2835 1.4392 1.4816 1.6402 1.6483 1.7162 1.7485 1.8664 1.9180 2.0086 2.0313 2.1051 2.1340 2.1796 2.2106 2.3737 2.4052 2.4495 2.4905 2.5107 2.5340 2.5492 2.5718 2.6314 2.6686 2.7593 2.8055 2.9812 3.0684 3.1566 3.2300 3.3981 3.4408 3.5077 3.5405 3.5905 3.6346 3.8264 3.8826 3.9943 4.0744 4.1212 4.1802 7.2257 7.2319 7.9683 8.0091 8.6585 8.6702 9.0228 9.0555 9.6046 9.6173 10.2674 10.2794 10.6621 10.6760 10.8438 10.8662 11.3674 11.3823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6619-0.0387 ( 9462 PWs) bands (ev): -18.6326 -18.6325 -18.6113 -18.6113 -14.3237 -14.3236 -14.2697 -14.2696 -7.7930 -7.7929 -7.7332 -7.7328 -3.2789 -3.2784 -2.9739 -2.9729 -1.3745 -1.3657 -1.0888 -1.0787 -0.7745 -0.7697 -0.7363 -0.7279 -0.3047 -0.2937 -0.1651 -0.1610 0.2609 0.2953 0.5008 0.5232 0.6319 0.6710 0.7186 0.7708 0.9108 0.9582 1.0230 1.0664 1.0862 1.1361 1.1901 1.2387 1.3775 1.3873 1.5724 1.6097 1.7726 1.7943 1.8222 1.8578 1.9847 2.0171 2.0433 2.0669 2.0982 2.1105 2.1702 2.2161 2.3400 2.3919 2.4122 2.4331 2.4498 2.4691 2.4990 2.5044 2.5734 2.5897 2.6744 2.6752 2.8887 2.9084 2.9458 2.9597 3.2092 3.2155 3.5508 3.5626 3.6230 3.6843 3.8057 3.8501 3.9632 4.0046 4.2390 4.2615 7.1896 7.2011 7.7728 7.8082 9.0774 9.0963 9.2293 9.2401 9.5916 9.6098 10.1091 10.1183 10.4349 10.4735 10.8993 10.9256 11.2911 11.3084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6619 0.2682 ( 9464 PWs) bands (ev): -18.6324 -18.6324 -18.6111 -18.6111 -14.3235 -14.3234 -14.2694 -14.2694 -7.7927 -7.7926 -7.7316 -7.7312 -3.2774 -3.2769 -2.9702 -2.9692 -1.3625 -1.3546 -1.0622 -1.0524 -0.8230 -0.8163 -0.7963 -0.7859 -0.1916 -0.1704 -0.0678 -0.0553 0.2632 0.3025 0.4500 0.4862 0.6294 0.6554 0.6895 0.7519 0.8774 0.9112 0.9587 1.0040 1.0429 1.0884 1.2004 1.2271 1.2903 1.3273 1.4925 1.4987 1.6472 1.6666 1.7433 1.7670 1.9121 1.9468 2.0009 2.0478 2.1087 2.1243 2.2250 2.2598 2.3523 2.3900 2.4064 2.4167 2.4796 2.4863 2.5166 2.5345 2.6941 2.7152 2.8492 2.8796 2.9469 3.0048 3.0744 3.1332 3.2798 3.3201 3.4734 3.5065 3.6284 3.6725 3.7868 3.8603 3.9601 3.9904 4.1963 4.2301 7.3541 7.3654 7.8811 7.9081 8.5320 8.5526 8.6677 8.6866 9.9592 9.9745 10.3830 10.3890 10.7654 10.7885 11.0442 11.0863 11.4646 11.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6619-0.6524 ( 9468 PWs) bands (ev): -18.6322 -18.6322 -18.6109 -18.6109 -14.3233 -14.3232 -14.2692 -14.2691 -7.7926 -7.7925 -7.7301 -7.7298 -3.2757 -3.2752 -2.9672 -2.9663 -1.3648 -1.3567 -1.0538 -1.0427 -0.8615 -0.8571 -0.8351 -0.8260 -0.0065 0.0030 0.1279 0.1359 0.1821 0.1895 0.3469 0.3743 0.6351 0.6529 0.7022 0.7300 0.8577 0.8671 0.9341 0.9781 1.0299 1.0952 1.1389 1.1618 1.1992 1.2141 1.4206 1.4397 1.5182 1.5298 1.6297 1.6448 1.9038 1.9310 1.9959 2.0097 2.1541 2.1820 2.2685 2.2798 2.3793 2.4192 2.4454 2.5061 2.5451 2.5569 2.5669 2.6056 2.7503 2.7846 2.8589 2.8739 3.0906 3.1653 3.1931 3.2379 3.2606 3.3213 3.4146 3.4457 3.5199 3.5553 3.8649 3.8955 4.0353 4.0607 4.1845 4.1960 7.5206 7.5371 7.9830 8.0165 8.0447 8.1070 8.3454 8.3729 10.2123 10.2527 10.8552 10.8880 11.0954 11.1436 11.2288 11.2829 11.4574 11.4777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6619-0.3456 ( 9474 PWs) bands (ev): -18.6324 -18.6324 -18.6111 -18.6111 -14.3235 -14.3234 -14.2694 -14.2693 -7.7929 -7.7928 -7.7317 -7.7313 -3.2772 -3.2767 -2.9710 -2.9700 -1.3773 -1.3683 -1.0844 -1.0731 -0.8155 -0.8137 -0.7786 -0.7739 -0.1806 -0.1629 -0.0532 -0.0372 0.2606 0.2919 0.4430 0.4580 0.6198 0.6760 0.7245 0.7532 0.8950 0.9375 0.9974 1.0214 1.0741 1.1052 1.1704 1.2027 1.2584 1.2975 1.4655 1.5263 1.6328 1.6497 1.7364 1.7603 1.9225 1.9653 2.0142 2.0451 2.1169 2.1370 2.2153 2.2571 2.3755 2.4079 2.4323 2.4648 2.4907 2.5053 2.5328 2.5410 2.6162 2.6586 2.7733 2.7984 3.0168 3.0461 3.1174 3.1597 3.2429 3.2903 3.4047 3.4272 3.6050 3.6411 3.8262 3.8488 4.0083 4.0552 4.2200 4.2303 7.3507 7.3714 7.8491 7.8926 8.4341 8.4450 8.7160 8.7305 10.2121 10.2433 10.4601 10.4808 10.6155 10.6623 10.8875 10.9340 11.5865 11.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3968 ev ! total energy = -571.03038412 Ry Harris-Foulkes estimate = -571.03038413 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -233.67704336 Ry hartree contribution = 180.28175237 Ry xc contribution = -157.89920357 Ry ewald contribution = -359.73588957 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ag2H2IOF.save init_run : 9.91s CPU 5.37s WALL ( 1 calls) electrons : 214.63s CPU 133.99s WALL ( 1 calls) Called by init_run: wfcinit : 7.78s CPU 4.07s WALL ( 1 calls) potinit : 0.28s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 176.14s CPU 113.19s WALL ( 11 calls) sum_band : 33.31s CPU 18.01s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.10s WALL ( 12 calls) v_h : 0.04s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.09s WALL ( 12 calls) newd : 4.87s CPU 2.58s WALL ( 12 calls) mix_rho : 0.19s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.23s WALL ( 506 calls) cegterg : 171.38s CPU 110.74s WALL ( 242 calls) Called by sum_band: sum_band:bec : 6.16s CPU 3.12s WALL ( 242 calls) addusdens : 1.53s CPU 0.94s WALL ( 11 calls) Called by *egterg: h_psi : 121.48s CPU 72.38s WALL ( 1045 calls) s_psi : 8.59s CPU 5.07s WALL ( 1045 calls) g_psi : 0.11s CPU 0.08s WALL ( 781 calls) cdiaghg : 32.45s CPU 26.12s WALL ( 1023 calls) cegterg:over : 5.88s CPU 4.34s WALL ( 781 calls) cegterg:upda : 4.24s CPU 2.80s WALL ( 781 calls) cegterg:last : 0.82s CPU 0.87s WALL ( 242 calls) cdiaghg:chol : 1.42s CPU 1.16s WALL ( 1023 calls) cdiaghg:inve : 0.89s CPU 0.77s WALL ( 1023 calls) cdiaghg:para : 1.86s CPU 1.67s WALL ( 2046 calls) Called by h_psi: h_psi:vloc : 102.16s CPU 60.95s WALL ( 1045 calls) h_psi:vnl : 19.00s CPU 11.28s WALL ( 1045 calls) add_vuspsi : 10.87s CPU 6.37s WALL ( 1045 calls) General routines calbec : 11.65s CPU 6.73s WALL ( 1287 calls) fft : 0.73s CPU 0.39s WALL ( 356 calls) ffts : 0.12s CPU 0.05s WALL ( 92 calls) fftw : 118.95s CPU 70.04s WALL ( 344872 calls) interpolate : 0.31s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 81.17s CPU 48.31s WALL ( 345320 calls) PWSCF : 3m52.55s CPU 2m31.29s WALL This run was terminated on: 12:16:45 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=