Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 54 15 2901 2178 321 Max 66 55 16 2908 2193 325 Sum 2347 1945 547 104485 78673 11605 bravais-lattice index = 14 lattice parameter (alat) = 10.2820 a.u. unit-cell volume = 1061.1030 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 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)= 10.281999 celldm(2)= 1.000000 celldm(3)= 1.127183 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.127183 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.887168 ) 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 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) 6 Sym. Ops., with inversion, found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2217919), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4435839), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2217919), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4435839), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2217919), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4435839), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2217919), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4435839), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2217919), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4435839), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2217919), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2217919), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2217919), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2217919), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 104485 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 78673 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 550, 100) NL pseudopotentials 0.87 Mb ( 275, 208) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2908) G-vector shells 0.01 Mb ( 1347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 550, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.63 Mb ( 208, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 83.97476, renormalised to 84.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 13.8 secs total energy = -624.90003709 Ry Harris-Foulkes estimate = -626.53903001 Ry estimated scf accuracy < 2.26582074 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 3.4 total cpu time spent up to now is 22.1 secs total energy = -625.42674505 Ry Harris-Foulkes estimate = -626.40950249 Ry estimated scf accuracy < 1.96003232 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 3.6 total cpu time spent up to now is 28.5 secs total energy = -625.64667108 Ry Harris-Foulkes estimate = -625.69399414 Ry estimated scf accuracy < 0.10041021 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 5.5 total cpu time spent up to now is 40.2 secs total energy = -625.84629617 Ry Harris-Foulkes estimate = -625.90341788 Ry estimated scf accuracy < 0.16688957 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 45.4 secs total energy = -625.82731488 Ry Harris-Foulkes estimate = -625.85222690 Ry estimated scf accuracy < 0.05517274 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 3.1 total cpu time spent up to now is 53.6 secs total energy = -625.85312591 Ry Harris-Foulkes estimate = -625.85610180 Ry estimated scf accuracy < 0.00710665 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-06, avg # of iterations = 2.6 total cpu time spent up to now is 59.6 secs total energy = -625.85214516 Ry Harris-Foulkes estimate = -625.85348060 Ry estimated scf accuracy < 0.00180275 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 4.3 total cpu time spent up to now is 69.9 secs total energy = -625.85347663 Ry Harris-Foulkes estimate = -625.85491544 Ry estimated scf accuracy < 0.00326714 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 76.7 secs total energy = -625.85376372 Ry Harris-Foulkes estimate = -625.85383515 Ry estimated scf accuracy < 0.00022181 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 4.0 total cpu time spent up to now is 84.6 secs total energy = -625.85387900 Ry Harris-Foulkes estimate = -625.85388085 Ry estimated scf accuracy < 0.00000616 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-09, avg # of iterations = 4.3 total cpu time spent up to now is 92.7 secs total energy = -625.85388301 Ry Harris-Foulkes estimate = -625.85388317 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-10, avg # of iterations = 4.3 total cpu time spent up to now is 100.1 secs total energy = -625.85388306 Ry Harris-Foulkes estimate = -625.85388309 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 107.2 secs total energy = -625.85388309 Ry Harris-Foulkes estimate = -625.85388309 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 112.9 secs total energy = -625.85388309 Ry Harris-Foulkes estimate = -625.85388309 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 1.3 total cpu time spent up to now is 118.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9853 PWs) bands (ev): -46.2883 -46.2883 -46.1676 -46.1676 -46.1668 -46.1668 -45.7958 -45.7958 -19.8721 -19.8721 -19.8248 -19.8248 -18.3490 -18.3490 -18.2253 -18.2253 -18.2104 -18.2104 -18.1770 -18.1770 -18.1666 -18.1666 -18.0561 -18.0561 -18.0373 -18.0373 -18.0368 -18.0368 -18.0194 -18.0194 -17.8517 -17.8517 -17.6774 -17.6774 -17.6763 -17.6763 -15.6690 -15.6690 -15.6541 -15.6541 -15.6370 -15.6370 -15.6207 -15.6207 -4.7946 -4.7946 -4.5330 -4.5330 -3.0475 -3.0475 -2.2055 -2.2055 -2.2022 -2.2022 -2.1950 -2.1950 -2.1936 -2.1936 -2.1610 -2.1610 0.2802 0.2802 0.2907 0.2907 0.3788 0.3788 0.3869 0.3869 1.8779 1.8779 1.8868 1.8868 2.0335 2.0335 2.0463 2.0463 3.0199 3.0199 3.0579 3.0579 4.1849 4.1849 5.2433 5.2433 9.9443 9.9443 11.4137 11.4137 11.6872 11.6872 11.7627 11.7627 11.7693 11.7693 12.0560 12.0560 12.0750 12.0750 13.3469 13.3470 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 0.0000 0.0000 0.0000 0.0000 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 0.2218 ( 9828 PWs) bands (ev): -46.2883 -46.2883 -46.1676 -46.1676 -46.1668 -46.1668 -45.7958 -45.7958 -19.8738 -19.8738 -19.8259 -19.8259 -18.3483 -18.3483 -18.2247 -18.2247 -18.2091 -18.2091 -18.1765 -18.1765 -18.1643 -18.1643 -18.0558 -18.0558 -18.0374 -18.0374 -18.0358 -18.0358 -18.0169 -18.0169 -17.8538 -17.8538 -17.6783 -17.6783 -17.6778 -17.6778 -15.6665 -15.6665 -15.6515 -15.6515 -15.6397 -15.6397 -15.6235 -15.6235 -4.8200 -4.8200 -4.5075 -4.5075 -3.0398 -3.0398 -2.2657 -2.2657 -2.2574 -2.2574 -2.2111 -2.2111 -2.1413 -2.1413 -2.1357 -2.1357 0.2281 0.2281 0.2373 0.2373 0.4362 0.4362 0.4458 0.4458 1.8717 1.8717 1.8803 1.8803 2.0538 2.0538 2.0664 2.0664 3.0436 3.0436 3.0593 3.0593 4.3591 4.3591 5.2034 5.2034 9.6381 9.6381 10.7783 10.7783 11.4798 11.4798 11.4908 11.4908 12.4465 12.4465 12.4620 12.4620 12.7078 12.7078 13.3643 13.3703 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4436 ( 9858 PWs) bands (ev): -46.2882 -46.2882 -46.1676 -46.1676 -46.1668 -46.1668 -45.7958 -45.7958 -19.8755 -19.8755 -19.8270 -19.8270 -18.3476 -18.3476 -18.2242 -18.2242 -18.2080 -18.2080 -18.1761 -18.1761 -18.1620 -18.1620 -18.0557 -18.0557 -18.0376 -18.0376 -18.0348 -18.0348 -18.0143 -18.0143 -17.8559 -17.8559 -17.6803 -17.6803 -17.6783 -17.6783 -15.6633 -15.6633 -15.6481 -15.6481 -15.6430 -15.6430 -15.6270 -15.6270 -4.8416 -4.8416 -4.4858 -4.4858 -3.0321 -3.0321 -2.2925 -2.2925 -2.2846 -2.2846 -2.2549 -2.2549 -2.1192 -2.1192 -2.1130 -2.1130 0.1964 0.1964 0.2053 0.2053 0.4729 0.4729 0.4833 0.4833 1.8674 1.8674 1.8757 1.8757 2.0721 2.0721 2.0847 2.0847 3.0588 3.0588 3.0635 3.0635 4.5890 4.5890 5.1215 5.1215 9.2931 9.2931 10.6540 10.6540 11.3373 11.3373 11.3489 11.3489 12.7187 12.7187 12.7358 12.7358 13.2604 13.2604 13.6420 13.6421 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 9817 PWs) bands (ev): -46.2882 -46.2882 -46.1676 -46.1676 -46.1668 -46.1668 -45.7958 -45.7958 -19.8705 -19.8705 -19.8248 -19.8248 -18.3498 -18.3498 -18.2278 -18.2278 -18.2110 -18.2110 -18.1735 -18.1735 -18.1670 -18.1670 -18.0513 -18.0513 -18.0382 -18.0382 -18.0335 -18.0335 -18.0201 -18.0201 -17.8511 -17.8511 -17.6804 -17.6804 -17.6723 -17.6723 -15.6673 -15.6673 -15.6586 -15.6586 -15.6489 -15.6489 -15.6302 -15.6302 -4.6871 -4.6871 -4.4770 -4.4770 -2.9431 -2.9431 -2.3214 -2.3214 -2.2629 -2.2629 -2.1807 -2.1807 -2.1275 -2.1275 -2.0988 -2.0988 0.1767 0.1767 0.2424 0.2424 0.2941 0.2941 0.3959 0.3959 1.6964 1.6964 1.7862 1.7862 1.9344 1.9344 2.0679 2.0679 3.0460 3.0460 3.0584 3.0584 4.3686 4.3686 5.2089 5.2089 10.0487 10.0487 11.3157 11.3157 11.5124 11.5124 11.6744 11.6744 11.8839 11.8839 12.1748 12.1748 12.4118 12.4118 13.0568 13.0568 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2218 ( 9839 PWs) bands (ev): -46.2882 -46.2882 -46.1676 -46.1676 -46.1668 -46.1668 -45.7958 -45.7958 -19.8703 -19.8703 -19.8280 -19.8280 -18.3489 -18.3489 -18.2270 -18.2270 -18.2098 -18.2098 -18.1724 -18.1724 -18.1653 -18.1653 -18.0511 -18.0511 -18.0376 -18.0376 -18.0332 -18.0332 -18.0176 -18.0176 -17.8536 -17.8536 -17.6827 -17.6827 -17.6727 -17.6727 -15.6685 -15.6685 -15.6590 -15.6590 -15.6480 -15.6480 -15.6299 -15.6299 -4.7093 -4.7093 -4.4565 -4.4565 -2.9450 -2.9450 -2.3985 -2.3985 -2.2095 -2.2095 -2.1817 -2.1817 -2.1374 -2.1374 -2.1026 -2.1026 0.1782 0.1782 0.1929 0.1929 0.3068 0.3068 0.4540 0.4540 1.6916 1.6916 1.7938 1.7938 1.9496 1.9496 2.0683 2.0683 3.0543 3.0543 3.0695 3.0695 4.5057 4.5057 5.1791 5.1791 9.8374 9.8374 10.9494 10.9494 11.2525 11.2525 11.6249 11.6249 12.0472 12.0472 12.4809 12.4809 13.0106 13.0106 13.0925 13.0925 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4436 ( 9848 PWs) bands (ev): -46.2882 -46.2882 -46.1676 -46.1676 -46.1668 -46.1668 -45.7958 -45.7958 -19.8712 -19.8712 -19.8301 -19.8301 -18.3480 -18.3480 -18.2263 -18.2263 -18.2084 -18.2084 -18.1709 -18.1709 -18.1637 -18.1637 -18.0509 -18.0509 -18.0374 -18.0374 -18.0323 -18.0323 -18.0154 -18.0154 -17.8560 -17.8560 -17.6850 -17.6850 -17.6733 -17.6733 -15.6670 -15.6670 -15.6573 -15.6573 -15.6481 -15.6481 -15.6333 -15.6333 -4.7327 -4.7327 -4.4344 -4.4344 -2.9448 -2.9448 -2.4312 -2.4312 -2.2377 -2.2377 -2.1709 -2.1709 -2.1534 -2.1534 -2.0782 -2.0782 0.1517 0.1517 0.1766 0.1766 0.3578 0.3578 0.4690 0.4690 1.7107 1.7107 1.7816 1.7816 1.9409 1.9409 2.0888 2.0888 3.0673 3.0673 3.0730 3.0730 4.6781 4.6781 5.1244 5.1244 9.5558 9.5558 10.8677 10.8677 11.2129 11.2129 11.4597 11.4597 12.1825 12.1825 12.6501 12.6501 13.0336 13.0336 13.1741 13.1741 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 9816 PWs) bands (ev): -46.2882 -46.2882 -46.1674 -46.1674 -46.1670 -46.1670 -45.7958 -45.7958 -19.8656 -19.8656 -19.8274 -19.8274 -18.3512 -18.3512 -18.2283 -18.2283 -18.2119 -18.2119 -18.1796 -18.1796 -18.1579 -18.1579 -18.0444 -18.0444 -18.0393 -18.0393 -18.0288 -18.0288 -18.0227 -18.0227 -17.8507 -17.8507 -17.6862 -17.6862 -17.6633 -17.6633 -15.7093 -15.7093 -15.6552 -15.6552 -15.6431 -15.6431 -15.6371 -15.6371 -4.4802 -4.4802 -4.4008 -4.4008 -2.7332 -2.7332 -2.4241 -2.4241 -2.3796 -2.3796 -2.1464 -2.1464 -2.1004 -2.1004 -2.0276 -2.0276 -0.0203 -0.0203 0.1375 0.1375 0.1951 0.1951 0.3972 0.3972 1.3770 1.3770 1.6462 1.6462 1.8580 1.8580 2.0803 2.0803 3.0514 3.0514 3.0868 3.0868 4.6916 4.6916 5.0959 5.0959 10.2210 10.2210 10.8321 10.8321 11.3766 11.3766 11.7566 11.7566 12.2703 12.2703 12.4041 12.4041 12.8319 12.8319 13.0825 13.0825 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2218 ( 9809 PWs) bands (ev): -46.2882 -46.2882 -46.1674 -46.1674 -46.1670 -46.1670 -45.7958 -45.7958 -19.8626 -19.8626 -19.8337 -19.8337 -18.3496 -18.3496 -18.2259 -18.2259 -18.2116 -18.2116 -18.1766 -18.1766 -18.1572 -18.1572 -18.0440 -18.0440 -18.0396 -18.0396 -18.0275 -18.0275 -18.0203 -18.0203 -17.8542 -17.8542 -17.6892 -17.6892 -17.6638 -17.6638 -15.7031 -15.7031 -15.6592 -15.6592 -15.6461 -15.6461 -15.6364 -15.6364 -4.4913 -4.4913 -4.3969 -4.3969 -2.7653 -2.7653 -2.4630 -2.4630 -2.3176 -2.3176 -2.1710 -2.1710 -2.0828 -2.0828 -2.0451 -2.0451 0.0115 0.0115 0.1509 0.1509 0.1633 0.1633 0.4372 0.4372 1.3905 1.3905 1.6454 1.6454 1.8349 1.8349 2.0808 2.0808 3.0575 3.0575 3.0899 3.0899 4.7668 4.7668 5.0925 5.0925 10.3053 10.3053 10.6734 10.6734 11.3275 11.3275 11.5345 11.5345 12.1964 12.1964 12.4131 12.4131 12.8129 12.8129 13.2124 13.2124 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4436 ( 9834 PWs) bands (ev): -46.2882 -46.2882 -46.1674 -46.1674 -46.1670 -46.1670 -45.7958 -45.7958 -19.8613 -19.8613 -19.8381 -19.8381 -18.3482 -18.3482 -18.2249 -18.2249 -18.2103 -18.2103 -18.1733 -18.1733 -18.1569 -18.1569 -18.0444 -18.0444 -18.0390 -18.0390 -18.0260 -18.0260 -18.0185 -18.0185 -17.8578 -17.8578 -17.6922 -17.6922 -17.6644 -17.6644 -15.6897 -15.6897 -15.6662 -15.6662 -15.6515 -15.6515 -15.6375 -15.6375 -4.5208 -4.5208 -4.3738 -4.3738 -2.7815 -2.7815 -2.4809 -2.4809 -2.2651 -2.2651 -2.2349 -2.2349 -2.0887 -2.0887 -2.0305 -2.0305 0.0389 0.0389 0.1340 0.1340 0.1916 0.1916 0.4546 0.4546 1.4129 1.4129 1.6352 1.6352 1.8034 1.8034 2.0896 2.0896 3.0682 3.0682 3.0873 3.0873 4.8555 4.8555 5.0814 5.0814 10.1690 10.1690 10.9286 10.9286 11.1818 11.1818 11.3012 11.3012 12.0963 12.0963 12.3028 12.3028 12.8528 12.8528 13.3825 13.3825 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 9847 PWs) bands (ev): -46.2882 -46.2882 -46.1675 -46.1675 -46.1670 -46.1670 -45.7958 -45.7958 -19.8651 -19.8651 -19.8285 -19.8285 -18.3504 -18.3504 -18.2275 -18.2275 -18.2125 -18.2125 -18.1771 -18.1771 -18.1612 -18.1612 -18.0495 -18.0495 -18.0349 -18.0349 -18.0315 -18.0315 -18.0213 -18.0213 -17.8506 -17.8506 -17.6839 -17.6839 -17.6669 -17.6669 -15.6961 -15.6961 -15.6633 -15.6633 -15.6449 -15.6449 -15.6327 -15.6327 -4.5284 -4.5284 -4.4063 -4.4063 -2.7735 -2.7735 -2.4070 -2.4070 -2.3878 -2.3878 -2.1306 -2.1306 -2.0887 -2.0887 -2.0563 -2.0563 0.0805 0.0805 0.0961 0.0961 0.2269 0.2269 0.3938 0.3938 1.4292 1.4292 1.6897 1.6897 1.8961 1.8961 2.0481 2.0481 3.0503 3.0503 3.0678 3.0678 4.6199 4.6199 5.1331 5.1331 10.1801 10.1801 10.9632 10.9632 11.3676 11.3676 11.8387 11.8387 12.1170 12.1170 12.2746 12.2746 12.7434 12.7434 13.2341 13.2341 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 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.2218 ( 9827 PWs) bands (ev): -46.2882 -46.2882 -46.1675 -46.1675 -46.1670 -46.1670 -45.7958 -45.7958 -19.8645 -19.8645 -19.8321 -19.8321 -18.3491 -18.3491 -18.2268 -18.2268 -18.2109 -18.2109 -18.1739 -18.1739 -18.1609 -18.1609 -18.0494 -18.0494 -18.0345 -18.0345 -18.0303 -18.0303 -18.0191 -18.0191 -17.8536 -17.8536 -17.6867 -17.6867 -17.6672 -17.6672 -15.6918 -15.6918 -15.6650 -15.6650 -15.6459 -15.6459 -15.6345 -15.6345 -4.5500 -4.5500 -4.3894 -4.3894 -2.7923 -2.7923 -2.4901 -2.4901 -2.3052 -2.3052 -2.1804 -2.1804 -2.0799 -2.0799 -2.0277 -2.0277 0.0744 0.0744 0.1405 0.1405 0.2171 0.2171 0.4012 0.4012 1.4439 1.4439 1.6724 1.6724 1.8951 1.8951 2.0474 2.0474 3.0606 3.0606 3.0712 3.0712 4.7194 4.7194 5.1332 5.1332 10.1012 10.1012 10.7472 10.7472 11.3305 11.3305 11.6188 11.6188 12.0435 12.0435 12.4534 12.4534 12.9045 12.9045 13.3483 13.3483 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.4436 ( 9820 PWs) bands (ev): -46.2882 -46.2882 -46.1674 -46.1674 -46.1670 -46.1670 -45.7958 -45.7958 -19.8636 -19.8636 -19.8362 -19.8362 -18.3478 -18.3478 -18.2258 -18.2258 -18.2094 -18.2094 -18.1711 -18.1711 -18.1602 -18.1602 -18.0492 -18.0492 -18.0347 -18.0347 -18.0285 -18.0285 -18.0169 -18.0169 -17.8570 -17.8570 -17.6896 -17.6896 -17.6676 -17.6676 -15.6807 -15.6807 -15.6675 -15.6675 -15.6501 -15.6501 -15.6391 -15.6391 -4.5688 -4.5688 -4.3773 -4.3773 -2.7976 -2.7976 -2.5175 -2.5175 -2.2588 -2.2588 -2.2164 -2.2164 -2.0911 -2.0911 -2.0323 -2.0323 0.1002 0.1002 0.1116 0.1116 0.2332 0.2332 0.4441 0.4441 1.4632 1.4632 1.6678 1.6678 1.8826 1.8826 2.0413 2.0413 3.0687 3.0687 3.0741 3.0741 4.8143 4.8143 5.1009 5.1009 9.9992 9.9992 10.9697 10.9697 11.2288 11.2288 11.6039 11.6039 11.6637 11.6637 12.3196 12.3196 13.1724 13.1724 13.2438 13.2438 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 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 9800 PWs) bands (ev): -46.2882 -46.2882 -46.1673 -46.1673 -46.1671 -46.1671 -45.7958 -45.7958 -19.8569 -19.8569 -19.8358 -19.8358 -18.3505 -18.3505 -18.2273 -18.2273 -18.2106 -18.2106 -18.1796 -18.1796 -18.1580 -18.1580 -18.0516 -18.0516 -18.0326 -18.0326 -18.0271 -18.0271 -18.0234 -18.0234 -17.8502 -17.8502 -17.6853 -17.6853 -17.6639 -17.6639 -15.7173 -15.7173 -15.6625 -15.6625 -15.6500 -15.6500 -15.6270 -15.6270 -4.3976 -4.3976 -4.3829 -4.3829 -2.6175 -2.6175 -2.4934 -2.4934 -2.4466 -2.4466 -2.1816 -2.1816 -2.0507 -2.0507 -2.0057 -2.0057 -0.0095 -0.0095 0.0894 0.0894 0.1276 0.1276 0.3945 0.3945 1.2647 1.2647 1.6905 1.6905 1.8288 1.8288 2.0386 2.0386 3.0442 3.0442 3.0688 3.0688 4.8396 4.8396 5.0169 5.0169 10.2487 10.2487 10.8498 10.8498 11.1922 11.1922 11.9147 11.9147 12.2736 12.2736 12.3955 12.3955 13.0161 13.0161 13.2320 13.2320 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 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2218 ( 9822 PWs) bands (ev): -46.2881 -46.2881 -46.1673 -46.1673 -46.1671 -46.1671 -45.7958 -45.7958 -19.8563 -19.8563 -19.8395 -19.8395 -18.3489 -18.3489 -18.2260 -18.2260 -18.2098 -18.2098 -18.1761 -18.1761 -18.1579 -18.1579 -18.0518 -18.0518 -18.0325 -18.0325 -18.0254 -18.0254 -18.0215 -18.0215 -17.8537 -17.8537 -17.6884 -17.6884 -17.6643 -17.6643 -15.7100 -15.7100 -15.6640 -15.6640 -15.6505 -15.6505 -15.6322 -15.6322 -4.4173 -4.4173 -4.3718 -4.3718 -2.6631 -2.6631 -2.4893 -2.4893 -2.4377 -2.4377 -2.2356 -2.2356 -2.0153 -2.0153 -1.9781 -1.9781 0.0181 0.0181 0.1084 0.1084 0.1378 0.1378 0.3821 0.3821 1.2755 1.2755 1.6815 1.6815 1.8129 1.8129 2.0295 2.0295 3.0533 3.0533 3.0722 3.0722 4.9041 4.9041 5.0475 5.0475 10.3273 10.3273 10.6608 10.6608 11.0328 11.0328 11.8914 11.8914 12.1312 12.1312 12.3059 12.3059 13.1526 13.1526 13.4963 13.4964 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 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.4436 ( 9816 PWs) bands (ev): -46.2881 -46.2881 -46.1673 -46.1673 -46.1671 -46.1671 -45.7958 -45.7958 -19.8551 -19.8551 -19.8439 -19.8439 -18.3473 -18.3473 -18.2245 -18.2245 -18.2090 -18.2090 -18.1725 -18.1725 -18.1576 -18.1576 -18.0518 -18.0518 -18.0326 -18.0326 -18.0232 -18.0232 -18.0196 -18.0196 -17.8577 -17.8577 -17.6916 -17.6916 -17.6647 -17.6647 -15.6938 -15.6938 -15.6663 -15.6663 -15.6533 -15.6533 -15.6433 -15.6433 -4.4319 -4.4319 -4.3693 -4.3693 -2.6783 -2.6783 -2.4940 -2.4940 -2.3856 -2.3856 -2.2790 -2.2790 -2.0168 -2.0168 -2.0027 -2.0027 0.0424 0.0424 0.1080 0.1080 0.1526 0.1526 0.4235 0.4235 1.3014 1.3014 1.6737 1.6737 1.7883 1.7883 2.0152 2.0152 3.0601 3.0601 3.0720 3.0720 4.9411 4.9411 5.0416 5.0416 10.5667 10.5667 10.7778 10.7778 11.0766 11.0766 11.3841 11.3841 11.9501 11.9501 12.0752 12.0752 13.2573 13.2573 13.5712 13.5712 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2309 0.2218 ( 9839 PWs) bands (ev): -46.2882 -46.2882 -46.1676 -46.1676 -46.1668 -46.1668 -45.7958 -45.7958 -19.8714 -19.8714 -19.8268 -19.8268 -18.3489 -18.3489 -18.2273 -18.2273 -18.2096 -18.2096 -18.1717 -18.1717 -18.1660 -18.1660 -18.0511 -18.0511 -18.0375 -18.0375 -18.0331 -18.0331 -18.0179 -18.0179 -17.8535 -17.8535 -17.6826 -17.6826 -17.6728 -17.6728 -15.6653 -15.6653 -15.6580 -15.6580 -15.6482 -15.6482 -15.6339 -15.6339 -4.7144 -4.7144 -4.4508 -4.4508 -2.9424 -2.9424 -2.3772 -2.3772 -2.2340 -2.2340 -2.2097 -2.2097 -2.1390 -2.1390 -2.0745 -2.0745 0.1435 0.1435 0.2254 0.2254 0.3455 0.3455 0.4188 0.4188 1.7168 1.7168 1.7747 1.7747 1.9235 1.9235 2.0881 2.0881 3.0598 3.0598 3.0629 3.0629 4.5087 4.5087 5.1785 5.1785 9.8139 9.8139 11.0243 11.0243 11.2210 11.2210 11.7177 11.7177 12.0404 12.0404 12.2551 12.2551 12.7825 12.7825 13.4106 13.4107 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4619 0.2218 ( 9809 PWs) bands (ev): -46.2882 -46.2882 -46.1674 -46.1674 -46.1670 -46.1670 -45.7958 -45.7958 -19.8651 -19.8651 -19.8311 -19.8311 -18.3497 -18.3497 -18.2271 -18.2271 -18.2106 -18.2106 -18.1764 -18.1764 -18.1576 -18.1576 -18.0446 -18.0446 -18.0387 -18.0387 -18.0273 -18.0273 -18.0208 -18.0208 -17.8541 -17.8541 -17.6892 -17.6892 -17.6639 -17.6639 -15.6997 -15.6997 -15.6585 -15.6585 -15.6459 -15.6459 -15.6406 -15.6406 -4.5129 -4.5129 -4.3744 -4.3744 -2.7501 -2.7501 -2.4495 -2.4495 -2.3507 -2.3507 -2.1697 -2.1697 -2.1183 -2.1183 -2.0107 -2.0107 0.0009 0.0009 0.1634 0.1634 0.1852 0.1852 0.4173 0.4173 1.3970 1.3970 1.6365 1.6365 1.8283 1.8283 2.0889 2.0889 3.0602 3.0602 3.0857 3.0857 4.7714 4.7714 5.0912 5.0912 10.1989 10.1989 10.8585 10.8585 11.2638 11.2638 11.7208 11.7208 12.0219 12.0219 12.1254 12.1254 12.9610 12.9610 13.3793 13.3793 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.2218 ( 9827 PWs) bands (ev): -46.2882 -46.2882 -46.1675 -46.1675 -46.1670 -46.1670 -45.7958 -45.7958 -19.8645 -19.8645 -19.8322 -19.8322 -18.3491 -18.3491 -18.2265 -18.2265 -18.2110 -18.2110 -18.1743 -18.1743 -18.1606 -18.1606 -18.0493 -18.0493 -18.0348 -18.0348 -18.0299 -18.0299 -18.0191 -18.0191 -17.8538 -17.8538 -17.6868 -17.6868 -17.6673 -17.6673 -15.6880 -15.6880 -15.6626 -15.6626 -15.6489 -15.6489 -15.6376 -15.6376 -4.5514 -4.5514 -4.3900 -4.3900 -2.7782 -2.7782 -2.4692 -2.4692 -2.3239 -2.3239 -2.1526 -2.1526 -2.1075 -2.1075 -2.0513 -2.0513 0.0717 0.0717 0.1223 0.1223 0.2217 0.2217 0.4389 0.4389 1.4470 1.4470 1.6868 1.6868 1.8824 1.8824 2.0422 2.0422 3.0563 3.0563 3.0726 3.0726 4.7032 4.7032 5.1091 5.1091 10.1552 10.1552 11.0633 11.0633 11.4802 11.4802 11.6068 11.6068 11.6637 11.6637 12.0804 12.0804 13.1346 13.1346 13.3575 13.3575 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 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.2218 ( 9822 PWs) bands (ev): -46.2881 -46.2881 -46.1673 -46.1673 -46.1671 -46.1671 -45.7958 -45.7958 -19.8564 -19.8564 -19.8395 -19.8395 -18.3489 -18.3489 -18.2258 -18.2258 -18.2098 -18.2098 -18.1762 -18.1762 -18.1579 -18.1579 -18.0516 -18.0516 -18.0328 -18.0328 -18.0250 -18.0250 -18.0214 -18.0214 -17.8540 -17.8540 -17.6886 -17.6886 -17.6644 -17.6644 -15.7052 -15.7052 -15.6629 -15.6629 -15.6502 -15.6502 -15.6385 -15.6385 -4.4194 -4.4194 -4.3733 -4.3733 -2.6378 -2.6378 -2.4605 -2.4605 -2.4471 -2.4471 -2.2048 -2.2048 -2.0564 -2.0564 -2.0267 -2.0267 0.0018 0.0018 0.1156 0.1156 0.1343 0.1343 0.4308 0.4308 1.2886 1.2886 1.6827 1.6827 1.8062 1.8062 2.0239 2.0239 3.0503 3.0503 3.0698 3.0698 4.8725 4.8725 5.0130 5.0130 10.5572 10.5572 10.8021 10.8021 11.3329 11.3329 11.5938 11.5938 11.8189 11.8189 12.1491 12.1491 13.1452 13.1452 13.3358 13.3359 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 0.0000 0.0000 0.0000 0.0000 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 6.1712 ev ! total energy = -625.85388308 Ry Harris-Foulkes estimate = -625.85388309 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -391.88783584 Ry hartree contribution = 232.46600632 Ry xc contribution = -116.29121038 Ry ewald contribution = -350.14084318 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Na2SO3.save init_run : 2.34s CPU 2.42s WALL ( 1 calls) electrons : 113.09s CPU 114.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 1.99s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 98.25s CPU 99.20s WALL ( 15 calls) sum_band : 13.66s CPU 13.78s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.07s WALL ( 16 calls) newd : 1.02s CPU 1.03s WALL ( 16 calls) mix_rho : 0.08s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.33s WALL ( 589 calls) cegterg : 95.07s CPU 95.87s WALL ( 285 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.05s WALL ( 285 calls) addusdens : 0.78s CPU 0.80s WALL ( 15 calls) Called by *egterg: h_psi : 58.26s CPU 58.73s WALL ( 1253 calls) s_psi : 4.44s CPU 4.51s WALL ( 1253 calls) g_psi : 0.15s CPU 0.16s WALL ( 949 calls) cdiaghg : 19.70s CPU 20.01s WALL ( 1234 calls) cegterg:over : 4.74s CPU 4.72s WALL ( 949 calls) cegterg:upda : 4.20s CPU 4.17s WALL ( 949 calls) cegterg:last : 1.47s CPU 1.44s WALL ( 285 calls) cdiaghg:chol : 1.17s CPU 1.22s WALL ( 1234 calls) cdiaghg:inve : 0.80s CPU 0.90s WALL ( 1234 calls) cdiaghg:para : 1.61s CPU 1.56s WALL ( 2468 calls) Called by h_psi: h_psi:vloc : 49.48s CPU 50.04s WALL ( 1253 calls) h_psi:vnl : 8.41s CPU 8.36s WALL ( 1253 calls) add_vuspsi : 4.07s CPU 4.04s WALL ( 1253 calls) General routines calbec : 5.91s CPU 5.91s WALL ( 1538 calls) fft : 0.16s CPU 0.16s WALL ( 480 calls) ffts : 0.03s CPU 0.04s WALL ( 124 calls) fftw : 55.82s CPU 56.38s WALL ( 361104 calls) interpolate : 0.08s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 18.78s CPU 18.96s WALL ( 361708 calls) PWSCF : 1m59.64s CPU 2m 2.60s WALL This run was terminated on: 20:56: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=