Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:11 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 146 60 16 8802 2338 332 Max 147 61 17 8809 2363 339 Sum 10567 4389 1195 634039 169385 24105 bravais-lattice index = 14 lattice parameter (alat) = 14.4955 a.u. unit-cell volume = 2286.5496 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 646.0000 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)= 14.495479 celldm(2)= 1.000000 celldm(3)= 0.767155 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.205831 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.205831 0.978588 0.000000 ) a(3) = ( 0.000000 0.000000 0.767155 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.210335 -0.000000 ) b(2) = ( 0.000000 1.021881 -0.000000 ) b(3) = ( 0.000000 0.000000 1.303517 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) V 13.00 50.94150 V( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3835776 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3258793), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6517587), wk = 0.0277778 k( 4) = ( 0.0000000 0.3406270 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3406270 0.3258793), wk = 0.1111111 k( 6) = ( 0.0000000 0.3406270 -0.6517587), wk = 0.0555556 k( 7) = ( 0.3333333 0.0701116 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0701116 0.3258793), wk = 0.1111111 k( 9) = ( 0.3333333 0.0701116 -0.6517587), wk = 0.0555556 k( 10) = ( 0.3333333 0.4107386 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.4107386 0.3258793), wk = 0.1111111 k( 12) = ( 0.3333333 0.4107386 -0.6517587), wk = 0.0555556 k( 13) = ( 0.3333333 -0.2705154 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.2705154 0.3258793), wk = 0.1111111 k( 15) = ( 0.3333333 -0.2705154 -0.6517587), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 634039 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 169385 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.43 Mb ( 608, 154) NL pseudopotentials 1.78 Mb ( 304, 384) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 8809) G-vector shells 0.03 Mb ( 4394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.71 Mb ( 608, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.80 Mb ( 384, 2, 154) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 127.96024, renormalised to 128.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 30.2 secs total energy = -1065.32957391 Ry Harris-Foulkes estimate = -1067.24336291 Ry estimated scf accuracy < 2.48385823 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 3.5 total cpu time spent up to now is 50.8 secs total energy = -1060.65771729 Ry Harris-Foulkes estimate = -1072.00504534 Ry estimated scf accuracy < 60.28076856 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 3.8 total cpu time spent up to now is 71.3 secs total energy = -1066.56546047 Ry Harris-Foulkes estimate = -1067.11871789 Ry estimated scf accuracy < 2.24678118 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.3 total cpu time spent up to now is 85.7 secs total energy = -1066.74333829 Ry Harris-Foulkes estimate = -1066.84481620 Ry estimated scf accuracy < 0.33300623 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 3.0 total cpu time spent up to now is 102.2 secs total energy = -1066.77096354 Ry Harris-Foulkes estimate = -1066.80609170 Ry estimated scf accuracy < 0.19974654 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.4 total cpu time spent up to now is 115.8 secs total energy = -1066.76955105 Ry Harris-Foulkes estimate = -1066.78277725 Ry estimated scf accuracy < 0.04671838 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 3.6 total cpu time spent up to now is 132.8 secs total energy = -1066.77834144 Ry Harris-Foulkes estimate = -1066.77899974 Ry estimated scf accuracy < 0.00409628 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 6.8 total cpu time spent up to now is 152.1 secs total energy = -1066.77808182 Ry Harris-Foulkes estimate = -1066.77872573 Ry estimated scf accuracy < 0.00260656 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 3.0 total cpu time spent up to now is 167.6 secs total energy = -1066.77834489 Ry Harris-Foulkes estimate = -1066.77836649 Ry estimated scf accuracy < 0.00007082 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 3.5 total cpu time spent up to now is 185.6 secs total energy = -1066.77837395 Ry Harris-Foulkes estimate = -1066.77837788 Ry estimated scf accuracy < 0.00001349 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 201.0 secs total energy = -1066.77837456 Ry Harris-Foulkes estimate = -1066.77837522 Ry estimated scf accuracy < 0.00000235 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 3.5 total cpu time spent up to now is 218.2 secs total energy = -1066.77837520 Ry Harris-Foulkes estimate = -1066.77837532 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-10, avg # of iterations = 3.9 total cpu time spent up to now is 235.6 secs total energy = -1066.77837525 Ry Harris-Foulkes estimate = -1066.77837528 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-11, avg # of iterations = 3.2 total cpu time spent up to now is 253.0 secs total energy = -1066.77837527 Ry Harris-Foulkes estimate = -1066.77837527 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 269.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21187 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1399 -47.1399 -47.1397 -47.1397 -47.1397 -47.1397 -47.1396 -47.1396 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3658 -19.3658 -19.3636 -19.3636 -19.2062 -19.2062 -19.2047 -19.2047 -19.1943 -19.1943 -19.1904 -19.1904 -19.1865 -19.1865 -19.1857 -19.1857 -19.1780 -19.1780 -19.1765 -19.1765 -19.0226 -19.0226 -19.0218 -19.0218 -19.0199 -19.0199 -19.0168 -19.0168 -19.0153 -19.0153 -19.0151 -19.0151 -19.0071 -19.0071 -19.0059 -19.0059 -14.0026 -14.0026 -13.9967 -13.9967 -8.2134 -8.2134 -7.8989 -7.8989 -7.6497 -7.6497 -7.6346 -7.6346 -7.6293 -7.6293 -7.5980 -7.5980 -0.4439 -0.4439 -0.4294 -0.4294 -0.3846 -0.3846 -0.3786 -0.3786 -0.3259 -0.3259 -0.3084 -0.3084 0.2340 0.2340 0.4679 0.4679 0.7625 0.7625 0.7694 0.7694 0.9197 0.9197 1.0657 1.0657 1.2389 1.2389 1.2797 1.2797 1.3542 1.3542 1.4126 1.4126 1.9361 1.9361 1.9655 1.9655 2.3565 2.3565 2.3939 2.3939 2.4348 2.4348 2.5043 2.5043 2.7105 2.7105 2.9767 2.9767 4.9243 4.9243 5.1179 5.1179 5.1431 5.1431 5.2200 5.2200 6.0968 6.0968 6.1328 6.1328 6.1587 6.1587 6.2219 6.2219 6.2657 6.2657 6.6352 6.6352 7.1567 7.1567 8.7957 8.7957 9.2650 9.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3259 ( 21165 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1398 -47.1398 -47.1397 -47.1397 -47.1396 -47.1396 -47.1396 -47.1396 -35.6369 -35.6369 -35.6368 -35.6368 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3656 -19.3656 -19.3640 -19.3640 -19.2062 -19.2062 -19.2053 -19.2053 -19.1939 -19.1939 -19.1912 -19.1912 -19.1861 -19.1861 -19.1857 -19.1857 -19.1779 -19.1779 -19.1769 -19.1769 -19.0226 -19.0226 -19.0222 -19.0222 -19.0196 -19.0196 -19.0165 -19.0165 -19.0160 -19.0160 -19.0151 -19.0151 -19.0069 -19.0069 -19.0062 -19.0062 -13.9992 -13.9992 -13.9951 -13.9951 -8.1651 -8.1651 -7.9420 -7.9420 -7.6398 -7.6398 -7.6281 -7.6281 -7.6181 -7.6181 -7.5946 -7.5946 -0.5577 -0.5577 -0.5326 -0.5326 -0.4356 -0.4356 -0.4323 -0.4323 -0.3708 -0.3708 -0.3570 -0.3570 0.2449 0.2449 0.4166 0.4166 0.7663 0.7663 0.7741 0.7741 0.9847 0.9847 1.1500 1.1500 1.2999 1.2999 1.3110 1.3110 1.3269 1.3269 1.3589 1.3589 1.8376 1.8376 1.9424 1.9424 2.4451 2.4451 2.4661 2.4661 2.5045 2.5045 2.5169 2.5169 2.7691 2.7691 2.9186 2.9186 4.9776 4.9776 5.1068 5.1068 5.1212 5.1212 5.1720 5.1720 6.1041 6.1041 6.1285 6.1285 6.1717 6.1717 6.2135 6.2135 6.3721 6.3721 6.4358 6.4358 7.9527 7.9527 9.0915 9.0915 9.4887 9.4887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6518 ( 21144 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3105 -47.3105 -47.3105 -47.3105 -47.1398 -47.1398 -47.1398 -47.1398 -47.1396 -47.1396 -47.1396 -47.1396 -35.6369 -35.6369 -35.6369 -35.6369 -34.8606 -34.8606 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3649 -19.3649 -19.3649 -19.3649 -19.2060 -19.2060 -19.2060 -19.2060 -19.1928 -19.1928 -19.1928 -19.1928 -19.1857 -19.1857 -19.1857 -19.1857 -19.1775 -19.1775 -19.1775 -19.1775 -19.0226 -19.0226 -19.0226 -19.0226 -19.0183 -19.0183 -19.0183 -19.0183 -19.0153 -19.0153 -19.0153 -19.0153 -19.0067 -19.0067 -19.0067 -19.0067 -13.9947 -13.9947 -13.9947 -13.9947 -8.0512 -8.0512 -8.0512 -8.0512 -7.6264 -7.6264 -7.6264 -7.6264 -7.5981 -7.5981 -7.5981 -7.5981 -0.6429 -0.6429 -0.6429 -0.6429 -0.4851 -0.4851 -0.4851 -0.4851 -0.4086 -0.4086 -0.4086 -0.4086 0.3097 0.3097 0.3097 0.3097 0.7720 0.7720 0.7720 0.7720 1.0931 1.0931 1.0931 1.0931 1.2927 1.2927 1.2927 1.2927 1.4855 1.4855 1.4855 1.4855 1.7425 1.7425 1.7425 1.7425 2.5062 2.5062 2.5062 2.5062 2.5756 2.5756 2.5756 2.5756 2.8441 2.8441 2.8441 2.8441 5.0626 5.0626 5.0626 5.0626 5.1125 5.1125 5.1125 5.1125 6.1064 6.1064 6.1064 6.1064 6.1710 6.1710 6.1710 6.1710 6.5391 6.5391 6.5391 6.5391 9.0369 9.0369 9.0370 9.0370 9.4051 9.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3406-0.0000 ( 21191 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1399 -47.1399 -47.1397 -47.1397 -47.1397 -47.1397 -47.1395 -47.1395 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3658 -19.3657 -19.3634 -19.3634 -19.2051 -19.2046 -19.2037 -19.2029 -19.1938 -19.1929 -19.1913 -19.1906 -19.1877 -19.1872 -19.1866 -19.1862 -19.1793 -19.1789 -19.1768 -19.1763 -19.0226 -19.0225 -19.0220 -19.0216 -19.0195 -19.0193 -19.0175 -19.0175 -19.0158 -19.0158 -19.0145 -19.0144 -19.0074 -19.0073 -19.0066 -19.0063 -14.0010 -14.0010 -13.9980 -13.9980 -8.1384 -8.1372 -7.9672 -7.9659 -7.6957 -7.6947 -7.6549 -7.6540 -7.6202 -7.6200 -7.5610 -7.5609 -0.4404 -0.4391 -0.4329 -0.4320 -0.3797 -0.3788 -0.3740 -0.3713 -0.3144 -0.3127 -0.3081 -0.3070 0.3448 0.3478 0.5384 0.5430 0.7127 0.7175 0.8591 0.8681 0.9331 0.9384 1.0269 1.0349 1.2163 1.2229 1.2340 1.2372 1.4422 1.4452 1.5374 1.5429 1.6819 1.6921 1.8276 1.8295 2.2273 2.2397 2.4129 2.4205 2.4698 2.4754 2.6146 2.6177 2.6591 2.6702 2.8650 2.8753 4.9037 4.9093 5.1061 5.1107 5.1924 5.1939 5.2117 5.2144 5.8354 5.8398 5.9258 5.9305 6.1416 6.1442 6.2389 6.2398 6.3165 6.3230 6.5449 6.5491 7.8571 7.8596 9.0498 9.0545 9.2059 9.2065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3406 0.3259 ( 21166 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1398 -47.1398 -47.1397 -47.1397 -47.1396 -47.1396 -47.1395 -47.1395 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3655 -19.3655 -19.3639 -19.3639 -19.2051 -19.2047 -19.2039 -19.2032 -19.1942 -19.1932 -19.1922 -19.1913 -19.1875 -19.1870 -19.1864 -19.1856 -19.1791 -19.1783 -19.1772 -19.1767 -19.0229 -19.0224 -19.0221 -19.0218 -19.0195 -19.0191 -19.0174 -19.0171 -19.0164 -19.0162 -19.0150 -19.0146 -19.0073 -19.0070 -19.0067 -19.0064 -13.9981 -13.9981 -13.9960 -13.9959 -8.1003 -8.0993 -7.9743 -7.9736 -7.6894 -7.6887 -7.6540 -7.6530 -7.6107 -7.6101 -7.5733 -7.5727 -0.5526 -0.5520 -0.5397 -0.5392 -0.4237 -0.4233 -0.4163 -0.4143 -0.3590 -0.3557 -0.3509 -0.3467 0.3460 0.3486 0.4907 0.4920 0.6750 0.6766 0.7985 0.8017 0.9806 0.9871 1.0714 1.0830 1.2040 1.2092 1.3893 1.3965 1.4612 1.4628 1.5199 1.5250 1.7068 1.7130 1.8108 1.8143 2.3233 2.3317 2.3937 2.3979 2.4974 2.5004 2.6110 2.6165 2.7284 2.7338 2.8509 2.8584 4.9204 4.9259 5.0599 5.0657 5.1646 5.1663 5.1958 5.1985 5.8626 5.8656 5.9152 5.9196 6.1347 6.1367 6.2203 6.2236 6.5027 6.5070 6.6061 6.6083 8.2926 8.2938 9.0908 9.0922 9.3923 9.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3406-0.6518 ( 21154 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3105 -47.3105 -47.3105 -47.3105 -47.1398 -47.1398 -47.1398 -47.1398 -47.1396 -47.1396 -47.1396 -47.1396 -35.6369 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6.1648 6.1648 6.6993 6.6993 6.7017 6.7017 9.0771 9.0771 9.0784 9.0784 9.6152 9.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0701-0.0000 ( 21191 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1399 -47.1399 -47.1397 -47.1397 -47.1397 -47.1397 -47.1395 -47.1395 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3658 -19.3657 -19.3634 -19.3634 -19.2051 -19.2046 -19.2037 -19.2029 -19.1938 -19.1929 -19.1913 -19.1906 -19.1877 -19.1872 -19.1866 -19.1862 -19.1793 -19.1789 -19.1768 -19.1763 -19.0226 -19.0225 -19.0220 -19.0216 -19.0195 -19.0193 -19.0175 -19.0175 -19.0158 -19.0158 -19.0145 -19.0144 -19.0074 -19.0073 -19.0066 -19.0063 -14.0010 -14.0010 -13.9980 -13.9980 -8.1384 -8.1372 -7.9672 -7.9659 -7.6957 -7.6947 -7.6549 -7.6540 -7.6202 -7.6200 -7.5610 -7.5609 -0.4404 -0.4391 -0.4329 -0.4320 -0.3797 -0.3788 -0.3740 -0.3713 -0.3144 -0.3127 -0.3081 -0.3070 0.3448 0.3478 0.5384 0.5430 0.7127 0.7175 0.8591 0.8681 0.9331 0.9384 1.0269 1.0349 1.2163 1.2229 1.2340 1.2372 1.4422 1.4452 1.5374 1.5429 1.6819 1.6921 1.8276 1.8295 2.2273 2.2397 2.4129 2.4205 2.4698 2.4754 2.6146 2.6177 2.6591 2.6702 2.8650 2.8753 4.9037 4.9093 5.1061 5.1107 5.1924 5.1939 5.2117 5.2144 5.8354 5.8398 5.9258 5.9305 6.1416 6.1442 6.2389 6.2398 6.3165 6.3230 6.5449 6.5491 7.8571 7.8596 9.0498 9.0545 9.2059 9.2065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0701 0.3259 ( 21166 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1398 -47.1398 -47.1397 -47.1397 -47.1396 -47.1396 -47.1395 -47.1395 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3655 -19.3655 -19.3639 -19.3639 -19.2051 -19.2047 -19.2039 -19.2032 -19.1942 -19.1932 -19.1922 -19.1913 -19.1875 -19.1870 -19.1864 -19.1856 -19.1791 -19.1783 -19.1772 -19.1767 -19.0229 -19.0224 -19.0221 -19.0218 -19.0195 -19.0191 -19.0174 -19.0171 -19.0164 -19.0162 -19.0150 -19.0146 -19.0073 -19.0070 -19.0067 -19.0064 -13.9981 -13.9981 -13.9960 -13.9959 -8.1003 -8.0993 -7.9743 -7.9736 -7.6894 -7.6887 -7.6540 -7.6530 -7.6107 -7.6101 -7.5733 -7.5727 -0.5526 -0.5520 -0.5397 -0.5392 -0.4237 -0.4233 -0.4163 -0.4143 -0.3590 -0.3557 -0.3509 -0.3467 0.3460 0.3486 0.4907 0.4920 0.6750 0.6766 0.7985 0.8017 0.9806 0.9871 1.0714 1.0830 1.2040 1.2092 1.3893 1.3965 1.4612 1.4628 1.5199 1.5250 1.7068 1.7130 1.8108 1.8143 2.3233 2.3317 2.3937 2.3979 2.4974 2.5004 2.6110 2.6165 2.7284 2.7338 2.8509 2.8584 4.9204 4.9259 5.0599 5.0657 5.1646 5.1663 5.1958 5.1985 5.8626 5.8656 5.9152 5.9196 6.1347 6.1367 6.2203 6.2236 6.5027 6.5070 6.6061 6.6083 8.2926 8.2938 9.0908 9.0922 9.3923 9.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0701-0.6518 ( 21154 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3105 -47.3105 -47.3105 -47.3105 -47.1398 -47.1398 -47.1398 -47.1398 -47.1396 -47.1396 -47.1396 -47.1396 -35.6369 -35.6369 -35.6369 -35.6369 -34.8606 -34.8606 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3648 -19.3648 -19.3648 -19.3648 -19.2050 -19.2050 -19.2037 -19.2037 -19.1942 -19.1942 -19.1923 -19.1923 -19.1872 -19.1872 -19.1856 -19.1856 -19.1783 -19.1783 -19.1774 -19.1774 -19.0229 -19.0229 -19.0221 -19.0221 -19.0187 -19.0187 -19.0181 -19.0181 -19.0158 -19.0158 -19.0153 -19.0153 -19.0071 -19.0071 -19.0066 -19.0066 -13.9946 -13.9946 -13.9945 -13.9945 -8.0221 -8.0221 -8.0217 -8.0217 -7.6683 -7.6683 -7.6664 -7.6664 -7.5939 -7.5939 -7.5919 -7.5919 -0.6441 -0.6441 -0.6439 -0.6439 -0.4682 -0.4682 -0.4603 -0.4603 -0.3992 -0.3992 -0.3887 -0.3887 0.3947 0.3947 0.3977 0.3977 0.6966 0.6966 0.7048 0.7048 1.0852 1.0852 1.0977 1.0977 1.2594 1.2594 1.2743 1.2743 1.5276 1.5276 1.5380 1.5380 1.7956 1.7956 1.7977 1.7977 2.3992 2.3992 2.4071 2.4071 2.5465 2.5465 2.5545 2.5545 2.8166 2.8166 2.8221 2.8221 4.9746 4.9746 4.9797 4.9797 5.1594 5.1594 5.1703 5.1703 5.9041 5.9041 5.9080 5.9080 6.1616 6.1616 6.1648 6.1648 6.6993 6.6993 6.7017 6.7017 9.0771 9.0771 9.0784 9.0784 9.6149 9.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4107-0.0000 ( 21188 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1398 -47.1398 -47.1397 -47.1397 -47.1397 -47.1397 -47.1395 -47.1395 -35.6369 -35.6369 -35.6368 -35.6368 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3656 -19.3656 -19.3634 -19.3633 -19.2034 -19.2031 -19.2026 -19.2016 -19.1927 -19.1923 -19.1920 -19.1908 -19.1883 -19.1878 -19.1874 -19.1874 -19.1804 -19.1800 -19.1773 -19.1762 -19.0228 -19.0225 -19.0220 -19.0220 -19.0190 -19.0190 -19.0178 -19.0175 -19.0170 -19.0169 -19.0139 -19.0138 -19.0074 -19.0071 -19.0067 -19.0065 -13.9996 -13.9996 -13.9992 -13.9991 -8.0489 -8.0474 -7.9892 -7.9885 -7.8111 -7.8106 -7.6606 -7.6597 -7.6012 -7.6011 -7.5372 -7.5367 -0.4377 -0.4368 -0.4358 -0.4349 -0.3799 -0.3785 -0.3661 -0.3647 -0.3156 -0.3145 -0.2993 -0.2984 0.4354 0.4390 0.6531 0.6569 0.7975 0.7980 0.8494 0.8574 0.9753 0.9822 1.0046 1.0128 1.1659 1.1691 1.3977 1.4053 1.4361 1.4369 1.5180 1.5248 1.5986 1.5990 1.6549 1.6561 2.0476 2.0486 2.3075 2.3086 2.4557 2.4698 2.5855 2.6090 2.7876 2.7919 2.8182 2.8206 5.0131 5.0131 5.0828 5.0834 5.0914 5.0956 5.2828 5.2889 5.7267 5.7273 5.9505 5.9515 5.9821 5.9832 6.1312 6.1376 6.3259 6.3262 6.5905 6.5918 8.4687 8.4716 9.0488 9.0504 9.2701 9.2706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4107 0.3259 ( 21193 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1398 -47.1398 -47.1397 -47.1397 -47.1397 -47.1397 -47.1395 -47.1395 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8607 -34.8607 -34.6787 -34.6787 -34.6787 -34.6787 -19.3654 -19.3654 -19.3638 -19.3638 -19.2034 -19.2032 -19.2025 -19.2017 -19.1933 -19.1933 -19.1924 -19.1919 -19.1886 -19.1883 -19.1865 -19.1865 -19.1798 -19.1795 -19.1775 -19.1768 -19.0228 -19.0226 -19.0221 -19.0219 -19.0191 -19.0191 -19.0178 -19.0176 -19.0170 -19.0169 -19.0145 -19.0145 -19.0072 -19.0069 -19.0066 -19.0066 -13.9971 -13.9970 -13.9968 -13.9967 -8.0251 -8.0239 -7.9846 -7.9842 -7.7777 -7.7771 -7.6434 -7.6427 -7.6253 -7.6249 -7.5569 -7.5565 -0.5466 -0.5464 -0.5458 -0.5452 -0.4163 -0.4159 -0.4070 -0.4063 -0.3543 -0.3535 -0.3423 -0.3417 0.4286 0.4312 0.6474 0.6475 0.6760 0.6790 0.8726 0.8746 0.9023 0.9056 1.0138 1.0138 1.1851 1.1900 1.3768 1.3782 1.4645 1.4647 1.5331 1.5374 1.7471 1.7474 1.8308 1.8329 2.1716 2.1770 2.3312 2.3340 2.3430 2.3434 2.6697 2.6741 2.7647 2.7672 2.8149 2.8187 4.9967 4.9985 5.0148 5.0175 5.1401 5.1402 5.1919 5.1959 5.8290 5.8293 5.9317 5.9328 5.9651 5.9671 6.0928 6.0963 6.5142 6.5154 6.6752 6.6771 8.7657 8.7659 9.1031 9.1032 9.3689 9.3701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4107-0.6518 ( 21146 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3105 -47.3105 -47.3105 -47.3105 -47.1398 -47.1398 -47.1398 -47.1398 -47.1396 -47.1396 -47.1396 -47.1396 -35.6369 -35.6369 -35.6369 -35.6369 -34.8606 -34.8606 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3648 -19.3648 -19.3646 -19.3646 -19.2033 -19.2033 -19.2021 -19.2021 -19.1941 -19.1941 -19.1927 -19.1927 -19.1887 -19.1887 -19.1860 -19.1860 -19.1788 -19.1788 -19.1778 -19.1778 -19.0229 -19.0229 -19.0220 -19.0220 -19.0189 -19.0189 -19.0183 -19.0183 -19.0162 -19.0162 -19.0155 -19.0155 -19.0070 -19.0070 -19.0065 -19.0065 -13.9944 -13.9944 -13.9944 -13.9944 -7.9904 -7.9904 -7.9900 -7.9900 -7.6990 -7.6990 -7.6962 -7.6962 -7.6019 -7.6019 -7.5987 -7.5987 -0.6453 -0.6453 -0.6451 -0.6451 -0.4558 -0.4558 -0.4474 -0.4474 -0.3931 -0.3931 -0.3814 -0.3814 0.4880 0.4880 0.4892 0.4892 0.7438 0.7438 0.7456 0.7456 0.9709 0.9709 0.9787 0.9787 1.2897 1.2897 1.3066 1.3066 1.4568 1.4568 1.4687 1.4687 1.9667 1.9667 1.9722 1.9722 2.2544 2.2544 2.2594 2.2594 2.4859 2.4859 2.4940 2.4940 2.8257 2.8257 2.8349 2.8349 4.9763 4.9763 4.9893 4.9893 5.1405 5.1405 5.1550 5.1550 5.8982 5.8982 5.9104 5.9104 5.9897 5.9897 6.0054 6.0054 6.7462 6.7462 6.7476 6.7476 9.1193 9.1193 9.1212 9.1212 9.8534 9.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2705 0.0000 ( 21197 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1398 -47.1398 -47.1397 -47.1397 -47.1397 -47.1397 -47.1395 -47.1395 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3657 -19.3656 -19.3633 -19.3633 -19.2039 -19.2037 -19.2021 -19.2012 -19.1931 -19.1926 -19.1914 -19.1907 -19.1889 -19.1878 -19.1871 -19.1870 -19.1805 -19.1801 -19.1767 -19.1766 -19.0229 -19.0228 -19.0224 -19.0219 -19.0192 -19.0192 -19.0180 -19.0180 -19.0166 -19.0165 -19.0140 -19.0140 -19.0071 -19.0069 -19.0063 -19.0062 -14.0011 -14.0011 -13.9977 -13.9977 -8.0946 -8.0931 -7.9376 -7.9371 -7.7681 -7.7667 -7.7114 -7.7113 -7.6050 -7.6047 -7.5313 -7.5312 -0.4424 -0.4418 -0.4323 -0.4323 -0.3805 -0.3794 -0.3677 -0.3665 -0.3208 -0.3203 -0.3069 -0.3058 0.5063 0.5079 0.6043 0.6047 0.6673 0.6687 0.9260 0.9356 1.0410 1.0496 1.1322 1.1406 1.2134 1.2199 1.2429 1.2472 1.3426 1.3529 1.5458 1.5528 1.5625 1.5695 1.7919 1.7936 2.0799 2.0831 2.1048 2.1108 2.4980 2.5013 2.6667 2.6707 2.6751 2.6992 2.8689 2.8873 5.0328 5.0401 5.0564 5.0599 5.1545 5.1588 5.1965 5.1995 5.8088 5.8089 5.9489 5.9532 6.0253 6.0257 6.1212 6.1247 6.4568 6.4603 6.5034 6.5087 8.1901 8.1929 9.1832 9.1883 9.2054 9.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2705 0.3259 ( 21179 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3106 -47.3106 -47.3104 -47.3104 -47.1398 -47.1398 -47.1397 -47.1397 -47.1397 -47.1397 -47.1395 -47.1395 -35.6369 -35.6369 -35.6369 -35.6369 -34.8607 -34.8607 -34.8607 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3654 -19.3654 -19.3638 -19.3637 -19.2037 -19.2036 -19.2025 -19.2018 -19.1933 -19.1927 -19.1920 -19.1915 -19.1884 -19.1877 -19.1874 -19.1871 -19.1797 -19.1795 -19.1771 -19.1771 -19.0228 -19.0228 -19.0225 -19.0221 -19.0194 -19.0191 -19.0177 -19.0176 -19.0170 -19.0169 -19.0146 -19.0145 -19.0069 -19.0067 -19.0063 -19.0062 -13.9982 -13.9981 -13.9957 -13.9957 -8.0615 -8.0602 -7.9485 -7.9484 -7.7455 -7.7442 -7.6781 -7.6780 -7.6283 -7.6283 -7.5502 -7.5501 -0.5519 -0.5516 -0.5369 -0.5368 -0.4203 -0.4198 -0.4147 -0.4141 -0.3612 -0.3609 -0.3542 -0.3536 0.5057 0.5084 0.5768 0.5778 0.7149 0.7164 0.8428 0.8450 0.9574 0.9647 1.0141 1.0144 1.2733 1.2780 1.2933 1.2961 1.3643 1.3655 1.5319 1.5371 1.6795 1.6827 1.9627 1.9638 2.2012 2.2016 2.2521 2.2558 2.3842 2.3893 2.6194 2.6259 2.7619 2.7876 2.8381 2.8607 5.0421 5.0488 5.0656 5.0670 5.1232 5.1240 5.1541 5.1577 5.8431 5.8466 5.9229 5.9267 5.9704 5.9716 6.0434 6.0473 6.5819 6.5827 6.6186 6.6228 8.4928 8.4932 9.3005 9.3042 9.6151 9.6542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2705-0.6518 ( 21144 PWs) bands (ev): -61.1754 -61.1754 -61.1754 -61.1754 -47.3105 -47.3105 -47.3105 -47.3105 -47.1398 -47.1398 -47.1398 -47.1398 -47.1396 -47.1396 -47.1396 -47.1396 -35.6369 -35.6369 -35.6369 -35.6369 -34.8606 -34.8606 -34.8606 -34.8606 -34.6787 -34.6787 -34.6787 -34.6787 -19.3647 -19.3647 -19.3646 -19.3646 -19.2033 -19.2033 -19.2030 -19.2030 -19.1930 -19.1930 -19.1924 -19.1924 -19.1878 -19.1878 -19.1874 -19.1874 -19.1782 -19.1782 -19.1782 -19.1782 -19.0227 -19.0227 -19.0225 -19.0225 -19.0189 -19.0189 -19.0186 -19.0186 -19.0159 -19.0159 -19.0157 -19.0157 -19.0065 -19.0065 -19.0065 -19.0065 -13.9944 -13.9944 -13.9944 -13.9944 -7.9942 -7.9942 -7.9936 -7.9936 -7.6874 -7.6874 -7.6867 -7.6867 -7.6067 -7.6067 -7.6067 -7.6067 -0.6423 -0.6423 -0.6423 -0.6423 -0.4596 -0.4596 -0.4596 -0.4596 -0.4002 -0.4002 -0.4001 -0.4001 0.5270 0.5270 0.5299 0.5299 0.8340 0.8340 0.8394 0.8394 0.8488 0.8488 0.8526 0.8526 1.3008 1.3008 1.3029 1.3029 1.4328 1.4328 1.4371 1.4371 1.9777 1.9777 1.9785 1.9785 2.3194 2.3194 2.3229 2.3229 2.4706 2.4706 2.4721 2.4721 2.8148 2.8148 2.8156 2.8156 5.0744 5.0744 5.0777 5.0777 5.0908 5.0908 5.0913 5.0913 5.9068 5.9068 5.9101 5.9101 5.9389 5.9389 5.9443 5.9443 6.7362 6.7362 6.7382 6.7382 9.0756 9.0757 9.0761 9.0761 9.8764 9.8810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3527 ev ! total energy = -1066.77837527 Ry Harris-Foulkes estimate = -1066.77837527 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -794.94872358 Ry hartree contribution = 431.02422807 Ry xc contribution = -175.03626941 Ry ewald contribution = -527.81761035 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Na3VS3O.save init_run : 12.80s CPU 7.83s WALL ( 1 calls) electrons : 367.00s CPU 256.61s WALL ( 1 calls) Called by init_run: wfcinit : 9.40s CPU 5.52s WALL ( 1 calls) potinit : 0.41s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 274.22s CPU 205.00s WALL ( 15 calls) sum_band : 76.79s CPU 41.94s WALL ( 15 calls) v_of_rho : 0.99s CPU 0.56s WALL ( 16 calls) v_h : 0.09s CPU 0.05s WALL ( 16 calls) v_xc : 0.90s CPU 0.51s WALL ( 16 calls) newd : 14.36s CPU 8.64s WALL ( 16 calls) mix_rho : 0.75s CPU 0.41s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.11s CPU 0.58s WALL ( 465 calls) cegterg : 260.34s CPU 197.64s WALL ( 225 calls) Called by sum_band: sum_band:bec : 8.26s CPU 4.16s WALL ( 225 calls) addusdens : 9.20s CPU 6.18s WALL ( 15 calls) Called by *egterg: h_psi : 174.31s CPU 118.43s WALL ( 1015 calls) s_psi : 25.89s CPU 20.81s WALL ( 1015 calls) g_psi : 0.14s CPU 0.19s WALL ( 775 calls) cdiaghg : 36.81s CPU 35.80s WALL ( 1000 calls) cegterg:over : 8.42s CPU 8.39s WALL ( 775 calls) cegterg:upda : 8.20s CPU 7.56s WALL ( 775 calls) cegterg:last : 2.73s CPU 2.70s WALL ( 225 calls) cdiaghg:chol : 1.62s CPU 1.70s WALL ( 1000 calls) cdiaghg:inve : 1.25s CPU 1.26s WALL ( 1000 calls) cdiaghg:para : 2.64s CPU 2.70s WALL ( 2000 calls) Called by h_psi: h_psi:vloc : 140.88s CPU 94.25s WALL ( 1015 calls) h_psi:vnl : 32.78s CPU 23.72s WALL ( 1015 calls) add_vuspsi : 16.69s CPU 11.98s WALL ( 1015 calls) General routines calbec : 26.97s CPU 17.28s WALL ( 1240 calls) fft : 2.97s CPU 1.67s WALL ( 480 calls) ffts : 0.22s CPU 0.11s WALL ( 124 calls) fftw : 168.59s CPU 107.24s WALL ( 411152 calls) interpolate : 0.94s CPU 0.51s WALL ( 124 calls) Parallel routines fft_scatter : 98.63s CPU 66.71s WALL ( 411756 calls) PWSCF : 6m30.86s CPU 4m41.89s WALL This run was terminated on: 17:17:53 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=