Program PWSCF v.5.4.0 starts on 23Mar2017 at 8:43:49 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 35 35 9 2117 2072 295 Max 36 36 10 2128 2093 306 Sum 2557 2529 681 152725 149873 21479 bravais-lattice index = 14 lattice parameter (alat) = 9.2391 a.u. unit-cell volume = 1550.1898 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 80.0000 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)= 9.239059 celldm(2)= 1.158618 celldm(3)= 1.696529 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 1.158618 0.000000 ) a(3) = ( 0.000000 0.000000 1.696529 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.863097 -0.000000 ) b(3) = ( 0.000000 0.000000 0.589439 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 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. # 5 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5793091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5793091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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 [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 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 0.1964796), wk = 0.0333333 k( 3) = ( 0.0000000 0.2157743 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2157743 0.1964796), wk = 0.0666667 k( 5) = ( 0.0000000 -0.4315486 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.4315486 0.1964796), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1964796), wk = 0.0666667 k( 9) = ( 0.2000000 0.2157743 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2157743 0.1964796), wk = 0.1333333 k( 11) = ( 0.2000000 -0.4315486 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.4315486 0.1964796), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1964796), wk = 0.0666667 k( 15) = ( 0.4000000 0.2157743 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2157743 0.1964796), wk = 0.1333333 k( 17) = ( 0.4000000 -0.4315486 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.4315486 0.1964796), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 152725 G-vectors FFT dimensions: ( 54, 64, 90) Smooth grid: 149873 G-vectors FFT dimensions: ( 54, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 530, 146) NL pseudopotentials 1.42 Mb ( 265, 352) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2119) G-vector shells 0.01 Mb ( 1077) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.72 Mb ( 530, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.57 Mb ( 352, 2, 146) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 121.96093, renormalised to 122.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 46.9 secs total energy = -883.06002228 Ry Harris-Foulkes estimate = -885.82139678 Ry estimated scf accuracy < 3.90752756 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 4.4 total cpu time spent up to now is 81.7 secs total energy = -877.70992727 Ry Harris-Foulkes estimate = -887.84557523 Ry estimated scf accuracy < 41.32322762 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.3 total cpu time spent up to now is 120.1 secs total energy = -880.95473453 Ry Harris-Foulkes estimate = -887.29354634 Ry estimated scf accuracy < 54.09848113 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-03, avg # of iterations = 6.8 total cpu time spent up to now is 152.6 secs total energy = -884.79636420 Ry Harris-Foulkes estimate = -884.98200299 Ry estimated scf accuracy < 0.65922538 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 5.1 total cpu time spent up to now is 180.1 secs total energy = -884.82523626 Ry Harris-Foulkes estimate = -884.89311864 Ry estimated scf accuracy < 0.24545180 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.6 total cpu time spent up to now is 205.7 secs total energy = -884.83156989 Ry Harris-Foulkes estimate = -884.84899994 Ry estimated scf accuracy < 0.07189579 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-05, avg # of iterations = 5.7 total cpu time spent up to now is 231.2 secs total energy = -884.83793761 Ry Harris-Foulkes estimate = -884.84293229 Ry estimated scf accuracy < 0.01773480 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 7.2 total cpu time spent up to now is 266.3 secs total energy = -884.84174929 Ry Harris-Foulkes estimate = -884.84245169 Ry estimated scf accuracy < 0.00322163 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 3.8 total cpu time spent up to now is 290.2 secs total energy = -884.84194168 Ry Harris-Foulkes estimate = -884.84231204 Ry estimated scf accuracy < 0.00189196 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 3.3 total cpu time spent up to now is 312.2 secs total energy = -884.84207399 Ry Harris-Foulkes estimate = -884.84227842 Ry estimated scf accuracy < 0.00109755 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 329.9 secs total energy = -884.84203990 Ry Harris-Foulkes estimate = -884.84213404 Ry estimated scf accuracy < 0.00049153 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 353.7 secs total energy = -884.84200863 Ry Harris-Foulkes estimate = -884.84211784 Ry estimated scf accuracy < 0.00020577 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 4.0 total cpu time spent up to now is 379.9 secs total energy = -884.84202616 Ry Harris-Foulkes estimate = -884.84210959 Ry estimated scf accuracy < 0.00021012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.4 total cpu time spent up to now is 400.9 secs total energy = -884.84206094 Ry Harris-Foulkes estimate = -884.84206279 Ry estimated scf accuracy < 0.00000590 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 4.0 total cpu time spent up to now is 435.7 secs total energy = -884.84206730 Ry Harris-Foulkes estimate = -884.84206830 Ry estimated scf accuracy < 0.00000267 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.1 total cpu time spent up to now is 454.9 secs total energy = -884.84206725 Ry Harris-Foulkes estimate = -884.84206749 Ry estimated scf accuracy < 0.00000064 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 4.0 total cpu time spent up to now is 484.8 secs total energy = -884.84206770 Ry Harris-Foulkes estimate = -884.84206776 Ry estimated scf accuracy < 0.00000037 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 502.8 secs total energy = -884.84206765 Ry Harris-Foulkes estimate = -884.84206772 Ry estimated scf accuracy < 0.00000019 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 3.1 total cpu time spent up to now is 526.6 secs total energy = -884.84206768 Ry Harris-Foulkes estimate = -884.84206768 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 553.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18713 PWs) bands (ev): -70.9830 -70.9830 -70.9810 -70.9810 -40.7857 -40.7857 -40.7827 -40.7827 -39.6319 -39.6319 -39.6287 -39.6287 -39.5288 -39.5288 -39.5273 -39.5273 -23.3155 -23.3155 -23.2702 -23.2702 -15.8034 -15.8034 -15.6068 -15.6068 -15.2994 -15.2994 -15.2234 -15.2234 -13.2602 -13.2602 -13.2219 -13.2219 -13.0706 -13.0706 -13.0648 -13.0648 -12.7219 -12.7219 -12.7163 -12.7163 -7.0971 -7.0971 -6.9294 -6.9294 -6.8635 -6.8635 -6.7327 -6.7327 -6.6788 -6.6788 -6.6250 -6.6250 -3.3868 -3.3868 -3.3320 -3.3320 -3.0676 -3.0676 -2.8278 -2.8278 -1.3698 -1.3698 -0.9399 -0.9399 -0.5792 -0.5792 -0.2619 -0.2619 -0.2473 -0.2473 -0.1614 -0.1614 0.1716 0.1716 0.3275 0.3275 1.0834 1.0834 1.1935 1.1935 1.6583 1.6583 1.7217 1.7217 1.8391 1.8391 2.0667 2.0667 2.4506 2.4506 2.5959 2.5959 2.6171 2.6171 2.6856 2.6856 2.9168 2.9168 2.9432 2.9432 2.9748 2.9748 3.4240 3.4240 3.7199 3.7199 3.8060 3.8060 3.8936 3.8936 4.0084 4.0084 7.2046 7.2046 7.3244 7.3244 7.3717 7.3717 7.4014 7.4014 7.4784 7.4784 7.5140 7.5140 8.4132 8.4132 8.7249 8.7249 8.8023 8.8023 8.9744 8.9744 9.0939 9.0939 11.3072 11.3072 11.9788 11.9788 12.1608 12.1608 12.7728 12.7728 12.9242 12.9242 13.1704 13.1704 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 0.9994 0.9994 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1965 ( 18746 PWs) bands (ev): -70.9842 -70.9842 -70.9814 -70.9814 -40.7857 -40.7857 -40.7827 -40.7827 -39.6320 -39.6320 -39.6288 -39.6288 -39.5288 -39.5288 -39.5274 -39.5274 -23.3155 -23.3155 -23.2703 -23.2703 -15.8038 -15.8038 -15.6071 -15.6071 -15.2922 -15.2921 -15.2306 -15.2305 -13.2600 -13.2600 -13.2221 -13.2221 -13.0712 -13.0712 -13.0644 -13.0644 -12.7226 -12.7224 -12.7144 -12.7142 -7.0973 -7.0972 -6.9295 -6.9294 -6.8635 -6.8635 -6.7327 -6.7325 -6.6790 -6.6787 -6.6250 -6.6250 -3.3817 -3.3817 -3.3360 -3.3360 -3.0691 -3.0689 -2.8378 -2.8376 -1.3778 -1.3772 -0.9341 -0.9335 -0.5722 -0.5721 -0.2965 -0.2956 -0.2551 -0.2551 -0.1992 -0.1978 0.1406 0.1415 0.3273 0.3284 1.1906 1.1916 1.3720 1.3727 1.7200 1.7200 1.8405 1.8434 1.8562 1.8567 2.0684 2.0684 2.4070 2.4099 2.4455 2.4456 2.4687 2.4688 2.6083 2.6083 2.9168 2.9169 2.9394 2.9413 2.9656 2.9658 3.4207 3.4207 3.7355 3.7362 3.7756 3.7762 3.8730 3.8738 4.0276 4.0278 7.2079 7.2111 7.3139 7.3156 7.3686 7.3687 7.4051 7.4089 7.4727 7.4735 7.5079 7.5093 8.4098 8.4099 8.7103 8.7131 8.8285 8.8314 8.9680 8.9682 9.5402 9.5407 10.5621 10.5634 11.9986 11.9987 12.5244 12.5248 12.7757 12.7778 12.9285 12.9287 13.2146 13.2165 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 0.9996 0.9996 0.9944 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2158-0.0000 ( 18742 PWs) bands (ev): -70.9835 -70.9835 -70.9821 -70.9821 -40.7854 -40.7852 -40.7833 -40.7830 -39.6317 -39.6312 -39.6295 -39.6290 -39.5287 -39.5285 -39.5277 -39.5275 -23.3087 -23.3087 -23.2766 -23.2766 -15.7349 -15.7347 -15.5579 -15.5578 -15.3699 -15.3693 -15.2780 -15.2778 -13.2739 -13.2733 -13.2462 -13.2460 -13.0589 -13.0582 -13.0543 -13.0530 -12.7300 -12.7295 -12.7249 -12.7244 -7.0559 -7.0526 -6.9411 -6.9396 -6.8227 -6.8187 -6.7341 -6.7305 -6.6879 -6.6871 -6.6471 -6.6440 -3.4738 -3.4731 -3.4300 -3.4298 -2.7928 -2.7919 -2.6076 -2.6062 -1.2249 -1.2223 -0.9062 -0.9049 -0.7461 -0.7419 -0.6473 -0.6445 -0.0822 -0.0814 0.0403 0.0408 0.2205 0.2233 0.2500 0.2526 1.1431 1.1432 1.2055 1.2065 1.6012 1.6026 1.7057 1.7104 1.8518 1.8530 2.1474 2.1520 2.2536 2.2561 2.2802 2.2820 2.6324 2.6346 2.6893 2.6907 2.8240 2.8329 2.9413 2.9468 3.0193 3.0249 3.2410 3.2411 3.6548 3.6610 3.6721 3.6819 3.8955 3.9021 3.9040 3.9128 7.2070 7.2099 7.3244 7.3594 7.3991 7.4001 7.4215 7.4321 7.5044 7.5219 7.5746 7.6160 8.3138 8.3281 8.6712 8.6858 8.7737 8.7745 8.8424 8.8431 9.6820 9.6826 11.6960 11.6972 12.2482 12.2499 12.4604 12.4609 12.5330 12.5340 12.7808 12.7811 13.1000 13.1034 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 0.9957 0.9846 0.5711 0.0596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2158 0.1965 ( 18724 PWs) bands (ev): -70.9834 -70.9834 -70.9814 -70.9814 -40.7854 -40.7852 -40.7833 -40.7830 -39.6317 -39.6312 -39.6295 -39.6289 -39.5287 -39.5284 -39.5277 -39.5274 -23.3087 -23.3086 -23.2766 -23.2766 -15.7341 -15.7339 -15.5591 -15.5590 -15.3640 -15.3634 -15.2846 -15.2844 -13.2739 -13.2733 -13.2451 -13.2450 -13.0584 -13.0578 -13.0545 -13.0533 -12.7305 -12.7301 -12.7239 -12.7233 -7.0561 -7.0526 -6.9410 -6.9397 -6.8229 -6.8186 -6.7338 -6.7304 -6.6881 -6.6871 -6.6472 -6.6439 -3.4702 -3.4693 -3.4354 -3.4353 -2.7968 -2.7958 -2.6125 -2.6113 -1.2322 -1.2291 -0.8990 -0.8979 -0.7409 -0.7371 -0.6690 -0.6661 -0.1234 -0.1223 0.0292 0.0294 0.2007 0.2043 0.2476 0.2503 1.2135 1.2154 1.3553 1.3571 1.7453 1.7474 1.7597 1.7652 1.8774 1.8809 2.1515 2.1565 2.2140 2.2159 2.2962 2.2990 2.4339 2.4383 2.5148 2.5152 2.8180 2.8285 2.9426 2.9495 3.0280 3.0361 3.2397 3.2402 3.6351 3.6397 3.6810 3.6928 3.8804 3.8852 3.9151 3.9255 7.2082 7.2111 7.3213 7.3547 7.3958 7.3994 7.4240 7.4355 7.5104 7.5270 7.5760 7.6176 8.3127 8.3272 8.6784 8.6917 8.7838 8.7849 8.8654 8.8658 10.0670 10.0679 10.9879 10.9894 12.3384 12.3398 12.4170 12.4191 12.5993 12.6015 12.9571 12.9612 13.2651 13.2685 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 0.9933 0.9777 0.5454 0.0532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4315 0.0000 ( 18750 PWs) bands (ev): -70.9831 -70.9831 -70.9831 -70.9831 -40.7844 -40.7844 -40.7841 -40.7841 -39.6307 -39.6307 -39.6300 -39.6300 -39.5283 -39.5283 -39.5279 -39.5279 -23.2924 -23.2924 -23.2924 -23.2924 -15.5710 -15.5710 -15.5704 -15.5704 -15.4032 -15.4032 -15.4031 -15.4031 -13.2746 -13.2746 -13.2743 -13.2743 -13.0491 -13.0491 -13.0479 -13.0479 -12.7356 -12.7356 -12.7349 -12.7349 -6.9837 -6.9837 -6.9804 -6.9804 -6.7364 -6.7364 -6.7233 -6.7233 -6.7100 -6.7100 -6.7006 -6.7006 -3.4949 -3.4949 -3.4945 -3.4945 -2.4888 -2.4888 -2.4884 -2.4884 -0.9821 -0.9821 -0.9769 -0.9769 -0.8504 -0.8504 -0.8444 -0.8444 0.0641 0.0641 0.0650 0.0650 0.2075 0.2075 0.2078 0.2078 1.2252 1.2252 1.2253 1.2253 1.5775 1.5775 1.5803 1.5803 1.9538 1.9538 1.9581 1.9581 2.1356 2.1356 2.1357 2.1357 2.6732 2.6732 2.6740 2.6740 2.8945 2.8945 2.8983 2.8983 2.9896 2.9896 2.9939 2.9939 3.5513 3.5513 3.5592 3.5592 3.8848 3.8848 3.8920 3.8920 7.2704 7.2704 7.2962 7.2962 7.4222 7.4222 7.4372 7.4372 7.6089 7.6089 7.6424 7.6424 8.3568 8.3568 8.3733 8.3733 8.8145 8.8145 8.8202 8.8202 11.0086 11.0086 11.0092 11.0092 12.3385 12.3385 12.3389 12.3389 12.9790 12.9791 12.9833 12.9833 13.4071 13.4081 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 0.0964 0.0964 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4315 0.1965 ( 18726 PWs) bands (ev): -70.9825 -70.9825 -70.9825 -70.9825 -40.7844 -40.7844 -40.7841 -40.7841 -39.6307 -39.6307 -39.6300 -39.6300 -39.5283 -39.5283 -39.5279 -39.5279 -23.2924 -23.2924 -23.2924 -23.2924 -15.5678 -15.5678 -15.5672 -15.5672 -15.4071 -15.4071 -15.4070 -15.4070 -13.2736 -13.2736 -13.2733 -13.2733 -13.0487 -13.0487 -13.0476 -13.0476 -12.7358 -12.7358 -12.7351 -12.7351 -6.9837 -6.9837 -6.9804 -6.9804 -6.7362 -6.7362 -6.7233 -6.7233 -6.7101 -6.7101 -6.7008 -6.7008 -3.4965 -3.4965 -3.4958 -3.4958 -2.4933 -2.4933 -2.4931 -2.4931 -0.9788 -0.9788 -0.9735 -0.9735 -0.8615 -0.8615 -0.8555 -0.8555 0.0289 0.0289 0.0299 0.0299 0.2141 0.2141 0.2149 0.2149 1.2823 1.2823 1.2852 1.2852 1.7144 1.7144 1.7172 1.7172 1.9492 1.9492 1.9527 1.9527 2.1498 2.1498 2.1501 2.1501 2.4855 2.4855 2.4870 2.4870 2.8887 2.8887 2.8924 2.8924 3.0071 3.0071 3.0122 3.0122 3.5477 3.5477 3.5561 3.5561 3.8805 3.8805 3.8874 3.8874 7.2693 7.2693 7.2957 7.2957 7.4291 7.4291 7.4436 7.4436 7.6096 7.6096 7.6440 7.6440 8.3539 8.3539 8.3706 8.3706 8.8409 8.8409 8.8463 8.8463 11.2485 11.2485 11.2498 11.2498 11.8751 11.8751 11.8769 11.8769 13.1326 13.1327 13.1358 13.1358 13.3820 13.3828 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 0.0920 0.0920 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 18690 PWs) bands (ev): -70.9820 -70.9820 -70.9810 -70.9810 -40.7854 -40.7854 -40.7830 -40.7830 -39.6316 -39.6316 -39.6290 -39.6290 -39.5286 -39.5286 -39.5275 -39.5275 -23.3105 -23.3105 -23.2738 -23.2738 -15.7472 -15.7472 -15.5675 -15.5675 -15.3331 -15.3331 -15.2538 -15.2538 -13.2543 -13.2543 -13.2232 -13.2232 -13.1041 -13.1041 -13.0932 -13.0932 -12.7361 -12.7361 -12.7294 -12.7294 -7.0768 -7.0768 -6.9456 -6.9456 -6.8373 -6.8373 -6.7370 -6.7370 -6.6875 -6.6875 -6.6408 -6.6408 -3.4258 -3.4258 -3.3779 -3.3779 -3.0340 -3.0340 -2.7896 -2.7896 -1.2803 -1.2803 -0.8147 -0.8147 -0.5201 -0.5201 -0.2626 -0.2626 -0.1842 -0.1842 -0.1690 -0.1690 0.2974 0.2974 0.3421 0.3421 1.0752 1.0752 1.1353 1.1353 1.6837 1.6837 1.7029 1.7029 1.8820 1.8820 1.9933 1.9933 2.4514 2.4514 2.5117 2.5117 2.5477 2.5477 2.5592 2.5592 2.6346 2.6346 2.8720 2.8720 3.0862 3.0862 3.5272 3.5272 3.7582 3.7582 3.8302 3.8302 3.9016 3.9016 4.0308 4.0308 7.1631 7.1631 7.2369 7.2369 7.3746 7.3746 7.4802 7.4802 7.5148 7.5148 7.5748 7.5748 8.4367 8.4367 8.6847 8.6847 8.7394 8.7394 8.8998 8.8998 9.5971 9.5971 11.5373 11.5373 11.9198 11.9198 12.2821 12.2821 12.6678 12.6678 12.7399 12.7399 13.0487 13.0487 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 0.9993 0.9993 0.9908 0.9908 0.5660 0.5660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1965 ( 18722 PWs) bands (ev): -70.9830 -70.9830 -70.9817 -70.9817 -40.7854 -40.7854 -40.7830 -40.7830 -39.6316 -39.6316 -39.6291 -39.6291 -39.5287 -39.5286 -39.5275 -39.5275 -23.3105 -23.3105 -23.2738 -23.2738 -15.7456 -15.7456 -15.5699 -15.5699 -15.3250 -15.3249 -15.2621 -15.2620 -13.2541 -13.2541 -13.2234 -13.2234 -13.1047 -13.1047 -13.0917 -13.0917 -12.7367 -12.7366 -12.7280 -12.7279 -7.0772 -7.0771 -6.9457 -6.9456 -6.8378 -6.8377 -6.7371 -6.7370 -6.6874 -6.6874 -6.6408 -6.6408 -3.4215 -3.4215 -3.3812 -3.3812 -3.0317 -3.0315 -2.8008 -2.8006 -1.2840 -1.2834 -0.8127 -0.8120 -0.5143 -0.5143 -0.2683 -0.2683 -0.2249 -0.2231 -0.1959 -0.1943 0.2788 0.2789 0.3406 0.3413 1.1498 1.1514 1.2738 1.2749 1.7022 1.7022 1.8067 1.8083 1.9519 1.9553 1.9940 1.9943 2.2985 2.3059 2.4297 2.4353 2.4464 2.4470 2.5622 2.5623 2.6319 2.6321 2.8539 2.8550 3.0871 3.0871 3.5250 3.5250 3.7749 3.7755 3.8035 3.8038 3.8821 3.8827 4.0439 4.0440 7.1585 7.1599 7.2294 7.2301 7.3775 7.3778 7.4768 7.4768 7.5191 7.5226 7.5684 7.5704 8.4336 8.4337 8.6530 8.6592 8.7233 8.7303 8.8996 8.8996 10.0083 10.0088 10.9304 10.9312 11.9314 11.9315 12.4616 12.4630 12.7242 12.7245 12.8629 12.8635 13.0334 13.0335 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 0.9994 0.9994 0.9874 0.9838 0.6773 0.6434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2158-0.0000 ( 18715 PWs) bands (ev): -70.9823 -70.9823 -70.9821 -70.9821 -40.7852 -40.7850 -40.7834 -40.7832 -39.6318 -39.6314 -39.6293 -39.6289 -39.5289 -39.5287 -39.5274 -39.5272 -23.3048 -23.3048 -23.2789 -23.2789 -15.6875 -15.6873 -15.5259 -15.5258 -15.3864 -15.3859 -15.2962 -15.2960 -13.2806 -13.2801 -13.2536 -13.2535 -13.0889 -13.0887 -13.0850 -13.0838 -12.7440 -12.7435 -12.7385 -12.7382 -7.0480 -7.0457 -6.9541 -6.9531 -6.8048 -6.8029 -6.7285 -6.7256 -6.7087 -6.7076 -6.6373 -6.6349 -3.4503 -3.4500 -3.4105 -3.4103 -2.8102 -2.8089 -2.6230 -2.6218 -1.1526 -1.1493 -0.8028 -0.8023 -0.6403 -0.6375 -0.5598 -0.5554 -0.0956 -0.0947 0.0260 0.0280 0.2606 0.2627 0.2822 0.2845 1.0921 1.0938 1.1018 1.1024 1.6128 1.6144 1.7371 1.7426 1.8188 1.8219 1.9859 1.9919 2.2630 2.2650 2.3340 2.3376 2.5497 2.5504 2.6040 2.6061 2.6901 2.6937 2.8139 2.8151 3.0718 3.0745 3.3726 3.3741 3.6999 3.7043 3.7334 3.7429 3.9235 3.9293 3.9366 3.9451 7.2192 7.2220 7.2741 7.2840 7.3798 7.3972 7.4237 7.4319 7.5285 7.5569 7.5979 7.6299 8.3438 8.3585 8.5946 8.6086 8.7558 8.7574 8.8366 8.8398 10.1045 10.1047 11.7918 11.7927 12.1129 12.1140 12.5137 12.5150 12.6094 12.6096 12.8868 12.8869 12.8904 12.8910 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 0.9752 0.8294 0.1932 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2158 0.1965 ( 18708 PWs) bands (ev): -70.9827 -70.9827 -70.9813 -70.9813 -40.7852 -40.7850 -40.7834 -40.7832 -39.6318 -39.6314 -39.6293 -39.6288 -39.5289 -39.5287 -39.5274 -39.5272 -23.3048 -23.3048 -23.2789 -23.2789 -15.6848 -15.6846 -15.5290 -15.5289 -15.3794 -15.3789 -15.3041 -15.3039 -13.2811 -13.2806 -13.2527 -13.2527 -13.0885 -13.0880 -13.0842 -13.0830 -12.7445 -12.7440 -12.7375 -12.7372 -7.0485 -7.0460 -6.9540 -6.9532 -6.8053 -6.8032 -6.7286 -6.7257 -6.7086 -6.7074 -6.6374 -6.6349 -3.4464 -3.4460 -3.4154 -3.4152 -2.8113 -2.8099 -2.6282 -2.6270 -1.1586 -1.1551 -0.7941 -0.7934 -0.6404 -0.6376 -0.5722 -0.5678 -0.1295 -0.1289 0.0170 0.0185 0.2437 0.2459 0.2675 0.2696 1.1261 1.1277 1.2274 1.2289 1.6873 1.6901 1.7966 1.8012 1.8882 1.8913 2.0066 2.0122 2.2020 2.2059 2.3652 2.3696 2.3734 2.3757 2.5097 2.5127 2.6817 2.6884 2.7962 2.7984 3.0836 3.0870 3.3745 3.3756 3.6871 3.6909 3.7448 3.7560 3.9000 3.9045 3.9446 3.9540 7.2183 7.2221 7.2716 7.2813 7.3811 7.4006 7.4238 7.4320 7.5344 7.5633 7.5966 7.6288 8.3438 8.3585 8.5911 8.6051 8.7423 8.7439 8.8344 8.8386 10.4585 10.4589 11.2718 11.2727 12.1443 12.1457 12.4508 12.4522 12.5924 12.5947 12.9209 12.9230 13.0425 13.0436 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 0.9624 0.7529 0.2084 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4315 0.0000 ( 18766 PWs) bands (ev): -70.9836 -70.9836 -70.9836 -70.9836 -40.7847 -40.7844 -40.7841 -40.7838 -39.6319 -39.6313 -39.6295 -39.6288 -39.5292 -39.5289 -39.5274 -39.5271 -23.2916 -23.2916 -23.2916 -23.2916 -15.5477 -15.5474 -15.5472 -15.5469 -15.3979 -15.3977 -15.3977 -15.3976 -13.2900 -13.2898 -13.2890 -13.2888 -13.0810 -13.0804 -13.0799 -13.0788 -12.7500 -12.7493 -12.7491 -12.7487 -6.9988 -6.9945 -6.9841 -6.9840 -6.7631 -6.7520 -6.7503 -6.7411 -6.6880 -6.6770 -6.6633 -6.6553 -3.4362 -3.4357 -3.4356 -3.4354 -2.5321 -2.5318 -2.5314 -2.5313 -0.9192 -0.9188 -0.9142 -0.9140 -0.7224 -0.7169 -0.7142 -0.7133 0.0556 0.0560 0.0567 0.0579 0.2009 0.2018 0.2019 0.2023 1.0629 1.0648 1.0652 1.0654 1.6214 1.6229 1.6233 1.6271 1.8822 1.8835 1.8841 1.8899 2.1785 2.1789 2.1796 2.1809 2.5883 2.5890 2.5958 2.5963 2.7456 2.7462 2.7490 2.7504 3.1251 3.1271 3.1293 3.1318 3.6236 3.6267 3.6296 3.6333 3.9245 3.9266 3.9314 3.9329 7.2711 7.2728 7.2797 7.3021 7.4076 7.4094 7.4212 7.4288 7.5726 7.5758 7.6077 7.6117 8.3456 8.3660 8.3752 8.3831 8.8037 8.8080 8.8084 8.8128 11.2556 11.2564 11.2567 11.2572 12.2840 12.2856 12.2858 12.2868 12.8222 12.8227 12.8235 12.8255 13.3023 13.3032 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 0.6066 0.5480 0.1043 0.0798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4315 0.1965 ( 18718 PWs) bands (ev): -70.9823 -70.9823 -70.9823 -70.9823 -40.7847 -40.7844 -40.7841 -40.7838 -39.6319 -39.6313 -39.6294 -39.6288 -39.5291 -39.5288 -39.5273 -39.5271 -23.2916 -23.2916 -23.2916 -23.2916 -15.5436 -15.5434 -15.5418 -15.5415 -15.4042 -15.4042 -15.4023 -15.4022 -13.2899 -13.2898 -13.2883 -13.2882 -13.0809 -13.0796 -13.0788 -13.0774 -12.7501 -12.7491 -12.7491 -12.7486 -6.9992 -6.9949 -6.9841 -6.9840 -6.7630 -6.7524 -6.7505 -6.7417 -6.6880 -6.6771 -6.6633 -6.6554 -3.4375 -3.4367 -3.4366 -3.4364 -2.5353 -2.5351 -2.5331 -2.5329 -0.9269 -0.9261 -0.9145 -0.9138 -0.7234 -0.7182 -0.7123 -0.7092 0.0386 0.0411 0.0487 0.0507 0.1615 0.1627 0.1839 0.1848 1.1139 1.1151 1.1194 1.1210 1.7002 1.7017 1.7253 1.7271 1.8948 1.8989 1.9235 1.9243 2.1981 2.1990 2.2012 2.2018 2.3988 2.4053 2.4821 2.4860 2.7297 2.7311 2.7506 2.7548 3.1350 3.1386 3.1438 3.1475 3.6211 3.6216 3.6390 3.6404 3.9037 3.9061 3.9303 3.9323 7.2750 7.2768 7.2834 7.3067 7.4088 7.4110 7.4228 7.4304 7.5782 7.5804 7.6132 7.6171 8.3476 8.3675 8.3764 8.3851 8.8024 8.8031 8.8155 8.8182 11.4497 11.4503 11.4696 11.4708 11.9193 11.9194 12.0140 12.0155 12.8522 12.8538 12.9939 12.9960 13.1774 13.1786 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 0.5057 0.4642 0.0723 0.0551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 18732 PWs) bands (ev): -70.9827 -70.9827 -70.9826 -70.9826 -40.7847 -40.7847 -40.7838 -40.7838 -39.6308 -39.6308 -39.6298 -39.6298 -39.5284 -39.5284 -39.5279 -39.5279 -23.2980 -23.2980 -23.2839 -23.2839 -15.6073 -15.6073 -15.4881 -15.4881 -15.4170 -15.4170 -15.3379 -15.3379 -13.2410 -13.2410 -13.2292 -13.2292 -13.1545 -13.1545 -13.1465 -13.1465 -12.7545 -12.7545 -12.7507 -12.7507 -7.0285 -7.0285 -6.9793 -6.9793 -6.7903 -6.7903 -6.7500 -6.7500 -6.6997 -6.6997 -6.6758 -6.6758 -3.4785 -3.4785 -3.4581 -3.4581 -2.9360 -2.9360 -2.8173 -2.8173 -0.9533 -0.9533 -0.7267 -0.7267 -0.4032 -0.4032 -0.3112 -0.3112 -0.0187 -0.0187 0.0523 0.0523 0.3276 0.3276 0.4800 0.4800 0.9146 0.9146 0.9735 0.9735 1.7241 1.7241 1.7306 1.7306 1.7478 1.7478 1.8431 1.8431 2.2901 2.2901 2.3280 2.3280 2.4627 2.4627 2.4906 2.4906 2.4959 2.4959 2.6292 2.6292 3.3662 3.3662 3.5331 3.5331 3.8497 3.8497 3.9090 3.9090 3.9857 3.9857 4.0652 4.0652 7.1320 7.1320 7.1446 7.1446 7.4030 7.4030 7.4436 7.4436 7.6224 7.6224 7.6375 7.6375 8.5275 8.5275 8.6065 8.6065 8.6256 8.6256 8.7134 8.7134 10.6963 10.6963 11.7244 11.7244 11.9427 11.9427 12.1614 12.1614 12.4410 12.4410 12.6521 12.6521 13.0216 13.0216 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 0.0381 0.0381 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1965 ( 18754 PWs) bands (ev): -70.9838 -70.9838 -70.9827 -70.9827 -40.7847 -40.7847 -40.7838 -40.7838 -39.6309 -39.6308 -39.6299 -39.6299 -39.5284 -39.5284 -39.5279 -39.5279 -23.2980 -23.2980 -23.2839 -23.2839 -15.6016 -15.6015 -15.4898 -15.4898 -15.4136 -15.4136 -15.3472 -15.3471 -13.2410 -13.2410 -13.2292 -13.2292 -13.1540 -13.1540 -13.1444 -13.1444 -12.7548 -12.7548 -12.7503 -12.7503 -7.0290 -7.0290 -6.9795 -6.9794 -6.7911 -6.7910 -6.7505 -6.7505 -6.6995 -6.6994 -6.6758 -6.6757 -3.4765 -3.4765 -3.4592 -3.4592 -2.9336 -2.9334 -2.8257 -2.8256 -0.9518 -0.9516 -0.7384 -0.7382 -0.4003 -0.4003 -0.3124 -0.3124 -0.0380 -0.0371 0.0196 0.0204 0.3236 0.3237 0.4723 0.4730 0.9667 0.9668 1.0236 1.0242 1.7278 1.7278 1.7974 1.7980 1.8423 1.8427 1.9017 1.9041 2.2117 2.2148 2.2726 2.2733 2.4130 2.4158 2.4620 2.4623 2.5008 2.5009 2.5817 2.5829 3.3662 3.3662 3.5296 3.5297 3.8502 3.8504 3.8923 3.8924 3.9722 3.9723 4.0645 4.0645 7.1286 7.1299 7.1410 7.1422 7.4023 7.4029 7.4408 7.4413 7.6250 7.6276 7.6368 7.6382 8.5271 8.5272 8.5847 8.5879 8.6145 8.6189 8.7128 8.7129 11.0206 11.0212 11.7193 11.7202 12.0086 12.0086 12.1118 12.1136 12.3267 12.3271 12.5513 12.5522 12.9595 12.9597 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 0.0317 0.0263 0.0135 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2158-0.0000 ( 18748 PWs) bands (ev): -70.9833 -70.9833 -70.9829 -70.9829 -40.7848 -40.7847 -40.7838 -40.7837 -39.6319 -39.6317 -39.6290 -39.6288 -39.5292 -39.5291 -39.5271 -39.5271 -23.2956 -23.2956 -23.2857 -23.2857 -15.5747 -15.5747 -15.4777 -15.4776 -15.4188 -15.4186 -15.3507 -15.3506 -13.2905 -13.2903 -13.2759 -13.2758 -13.1348 -13.1347 -13.1335 -13.1329 -12.7625 -12.7622 -12.7595 -12.7595 -7.0238 -7.0229 -6.9829 -6.9829 -6.7901 -6.7901 -6.7402 -6.7400 -6.6902 -6.6872 -6.6444 -6.6423 -3.4054 -3.4052 -3.3902 -3.3901 -2.8024 -2.8005 -2.7088 -2.7074 -0.8949 -0.8910 -0.7270 -0.7247 -0.4507 -0.4484 -0.4451 -0.4400 -0.0282 -0.0270 0.0951 0.0979 0.2769 0.2778 0.3998 0.4006 0.8697 0.8701 0.9224 0.9233 1.6480 1.6511 1.7044 1.7089 1.7679 1.7731 1.8176 1.8239 2.2976 2.3028 2.3086 2.3131 2.3788 2.3839 2.3933 2.3988 2.5190 2.5194 2.6241 2.6252 3.2853 3.2861 3.3983 3.3995 3.8676 3.8758 3.8926 3.8929 3.9579 3.9592 3.9879 3.9952 7.2033 7.2117 7.2326 7.2372 7.3757 7.3993 7.4273 7.4277 7.5535 7.5845 7.5998 7.6012 8.4005 8.4093 8.4735 8.4792 8.7142 8.7179 8.7676 8.7732 11.0605 11.0608 11.8652 11.8665 11.9973 11.9981 12.1711 12.1713 12.7471 12.7503 12.9044 12.9047 12.9749 12.9787 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 0.8620 0.3908 0.1729 0.1582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2158 0.1965 ( 18725 PWs) bands (ev): -70.9828 -70.9828 -70.9823 -70.9823 -40.7847 -40.7847 -40.7838 -40.7837 -39.6319 -39.6317 -39.6290 -39.6288 -39.5292 -39.5291 -39.5271 -39.5271 -23.2956 -23.2956 -23.2857 -23.2857 -15.5681 -15.5681 -15.4754 -15.4753 -15.4201 -15.4198 -15.3601 -15.3599 -13.2917 -13.2915 -13.2762 -13.2760 -13.1335 -13.1325 -13.1318 -13.1307 -12.7625 -12.7622 -12.7590 -12.7590 -7.0245 -7.0235 -6.9830 -6.9829 -6.7908 -6.7907 -6.7398 -6.7396 -6.6907 -6.6876 -6.6446 -6.6425 -3.4037 -3.4035 -3.3924 -3.3923 -2.8016 -2.7997 -2.7133 -2.7118 -0.8996 -0.8956 -0.7293 -0.7276 -0.4565 -0.4547 -0.4372 -0.4312 -0.0377 -0.0364 0.0834 0.0863 0.2426 0.2430 0.3765 0.3775 0.9138 0.9146 0.9633 0.9654 1.6704 1.6718 1.7674 1.7718 1.8406 1.8442 1.9098 1.9146 2.1983 2.2037 2.2565 2.2607 2.3613 2.3721 2.4011 2.4136 2.4682 2.4714 2.5855 2.5902 3.2973 3.2984 3.4088 3.4099 3.8575 3.8659 3.8889 3.8951 3.9254 3.9287 3.9852 3.9925 7.2037 7.2125 7.2331 7.2380 7.3771 7.4011 7.4264 7.4274 7.5585 7.5883 7.6012 7.6040 8.3960 8.4043 8.4672 8.4736 8.7144 8.7186 8.7691 8.7756 11.3101 11.3106 11.8225 11.8233 11.9657 11.9678 12.2959 12.2970 12.4563 12.4585 12.7094 12.7114 13.0090 13.0106 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 0.8131 0.3259 0.1580 0.1327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4315 0.0000 ( 18740 PWs) bands (ev): -70.9829 -70.9829 -70.9829 -70.9829 -40.7848 -40.7847 -40.7838 -40.7837 -39.6325 -39.6322 -39.6285 -39.6282 -39.5296 -39.5295 -39.5267 -39.5266 -23.2903 -23.2903 -23.2903 -23.2903 -15.5086 -15.5084 -15.5083 -15.5083 -15.3882 -15.3881 -15.3879 -15.3879 -13.3212 -13.3212 -13.3197 -13.3196 -13.1286 -13.1285 -13.1281 -13.1276 -12.7696 -12.7692 -12.7691 -12.7690 -7.0077 -7.0039 -6.9996 -6.9970 -6.7763 -6.7743 -6.7651 -6.7635 -6.6436 -6.6353 -6.6335 -6.6263 -3.3229 -3.3227 -3.3226 -3.3223 -2.6246 -2.6246 -2.6233 -2.6229 -0.8280 -0.8261 -0.8249 -0.8228 -0.4379 -0.4349 -0.4341 -0.4321 -0.0434 -0.0422 -0.0419 -0.0409 0.3040 0.3042 0.3052 0.3057 0.8237 0.8246 0.8265 0.8270 1.6402 1.6406 1.6452 1.6487 1.8016 1.8021 1.8054 1.8086 2.2611 2.2620 2.2628 2.2668 2.3373 2.3387 2.3394 2.3426 2.5783 2.5788 2.5814 2.5828 3.2429 3.2434 3.2435 3.2455 3.8180 3.8220 3.8230 3.8249 3.9800 3.9846 3.9861 3.9872 7.2683 7.2742 7.3175 7.3227 7.3989 7.4095 7.4282 7.4429 7.4917 7.5071 7.5273 7.5383 8.3549 8.3646 8.3827 8.3850 8.7734 8.7748 8.7762 8.7776 11.7669 11.7670 11.7674 11.7675 12.2952 12.2958 12.2968 12.2980 12.5852 12.5870 12.5874 12.5880 13.1557 13.1562 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 0.9983 0.9948 0.9773 0.9505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4315 0.1965 ( 18738 PWs) bands (ev): -70.9829 -70.9829 -70.9829 -70.9829 -40.7848 -40.7847 -40.7838 -40.7837 -39.6325 -39.6322 -39.6285 -39.6282 -39.5296 -39.5295 -39.5267 -39.5266 -23.2903 -23.2903 -23.2903 -23.2903 -15.5013 -15.5012 -15.4997 -15.4996 -15.3977 -15.3977 -15.3960 -15.3959 -13.3227 -13.3226 -13.3209 -13.3208 -13.1271 -13.1264 -13.1256 -13.1248 -12.7693 -12.7687 -12.7686 -12.7683 -7.0080 -7.0043 -6.9997 -6.9972 -6.7763 -6.7746 -6.7654 -6.7640 -6.6438 -6.6357 -6.6337 -6.6267 -3.3239 -3.3236 -3.3236 -3.3233 -2.6255 -2.6253 -2.6239 -2.6235 -0.8325 -0.8318 -0.8251 -0.8240 -0.4383 -0.4359 -0.4259 -0.4233 -0.0538 -0.0530 -0.0371 -0.0361 0.2477 0.2493 0.2672 0.2677 0.8536 0.8550 0.8661 0.8689 1.6849 1.6856 1.7036 1.7039 1.8616 1.8642 1.8985 1.8994 2.1862 2.1908 2.2128 2.2130 2.3224 2.3245 2.3526 2.3556 2.5277 2.5304 2.5323 2.5337 3.2662 3.2669 3.2696 3.2713 3.8054 3.8069 3.8289 3.8293 3.9426 3.9448 3.9774 3.9793 7.2678 7.2741 7.3171 7.3227 7.3931 7.4039 7.4222 7.4367 7.4934 7.5087 7.5283 7.5388 8.3474 8.3565 8.3738 8.3767 8.7758 8.7774 8.7821 8.7823 11.7430 11.7446 11.7898 11.7905 12.1779 12.1783 12.3185 12.3189 12.6107 12.6129 12.7606 12.7625 13.0870 13.0899 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 0.9981 0.9941 0.9756 0.9486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5785 ev ! total energy = -884.84206768 Ry Harris-Foulkes estimate = -884.84206768 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -597.61030385 Ry hartree contribution = 353.56484703 Ry xc contribution = -155.16065635 Ry ewald contribution = -485.63474966 Ry smearing contrib. (-TS) = -0.00120485 Ry convergence has been achieved in 20 iterations Writing output data file KMnPH2O5.save init_run : 16.11s CPU 10.10s WALL ( 1 calls) electrons : 723.63s CPU 538.43s WALL ( 1 calls) Called by init_run: wfcinit : 14.54s CPU 9.17s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 586.41s CPU 466.87s WALL ( 20 calls) sum_band : 127.70s CPU 66.36s WALL ( 20 calls) v_of_rho : 0.49s CPU 0.25s WALL ( 21 calls) v_h : 0.07s CPU 0.04s WALL ( 21 calls) v_xc : 0.42s CPU 0.22s WALL ( 21 calls) newd : 8.31s CPU 4.57s WALL ( 21 calls) mix_rho : 0.46s CPU 0.23s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.44s CPU 0.77s WALL ( 738 calls) cegterg : 570.37s CPU 458.50s WALL ( 360 calls) Called by sum_band: sum_band:bec : 7.40s CPU 3.80s WALL ( 360 calls) addusdens : 2.59s CPU 1.75s WALL ( 20 calls) Called by *egterg: h_psi : 392.85s CPU 281.60s WALL ( 1832 calls) s_psi : 15.98s CPU 14.42s WALL ( 1832 calls) g_psi : 0.28s CPU 0.29s WALL ( 1454 calls) cdiaghg : 125.83s CPU 125.63s WALL ( 1814 calls) cegterg:over : 17.40s CPU 17.50s WALL ( 1454 calls) cegterg:upda : 12.06s CPU 11.90s WALL ( 1454 calls) cegterg:last : 4.28s CPU 4.29s WALL ( 360 calls) cdiaghg:chol : 4.50s CPU 4.57s WALL ( 1814 calls) cdiaghg:inve : 3.78s CPU 3.68s WALL ( 1814 calls) cdiaghg:para : 9.98s CPU 10.14s WALL ( 3628 calls) Called by h_psi: h_psi:vloc : 354.39s CPU 249.04s WALL ( 1832 calls) h_psi:vnl : 37.78s CPU 32.07s WALL ( 1832 calls) add_vuspsi : 17.34s CPU 14.83s WALL ( 1832 calls) General routines calbec : 35.62s CPU 24.97s WALL ( 2192 calls) fft : 1.55s CPU 0.81s WALL ( 635 calls) ffts : 0.31s CPU 0.18s WALL ( 164 calls) fftw : 441.59s CPU 292.38s WALL ( 663888 calls) interpolate : 0.70s CPU 0.36s WALL ( 164 calls) Parallel routines fft_scatter : 340.89s CPU 237.95s WALL ( 664687 calls) PWSCF : 12m35.93s CPU 9m29.64s WALL This run was terminated on: 8:53:18 23Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=