Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 4:31 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 51 14 4086 2356 348 Max 75 52 15 4091 2374 355 Sum 2677 1867 511 147155 85083 12595 bravais-lattice index = 14 lattice parameter (alat) = 10.0231 a.u. unit-cell volume = 1148.5840 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 386.0000 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)= 10.023107 celldm(2)= 1.000000 celldm(3)= 1.317119 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 1.317119 ) 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 0.759233 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 5 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1898082), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3796164), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1898082), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3796164), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1898082), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3796164), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1898082), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3796164), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1898082), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3796164), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1898082), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3796164), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1898082), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3796164), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1898082), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1898082), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1898082), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 147155 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 85083 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 616, 116) NL pseudopotentials 1.21 Mb ( 308, 257) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4088) G-vector shells 0.01 Mb ( 1951) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.36 Mb ( 616, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.91 Mb ( 257, 2, 116) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.96913, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 93.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 26.5 secs total energy = -671.73592756 Ry Harris-Foulkes estimate = -673.79165175 Ry estimated scf accuracy < 2.84741504 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 4.6 total cpu time spent up to now is 42.9 secs total energy = -672.42344919 Ry Harris-Foulkes estimate = -673.70398904 Ry estimated scf accuracy < 2.59882333 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 1.2 total cpu time spent up to now is 51.6 secs total energy = -672.49121893 Ry Harris-Foulkes estimate = -672.65954315 Ry estimated scf accuracy < 0.34918297 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 4.2 total cpu time spent up to now is 67.9 secs total energy = -673.00714787 Ry Harris-Foulkes estimate = -673.10141200 Ry estimated scf accuracy < 0.45099410 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 76.5 secs total energy = -672.91820747 Ry Harris-Foulkes estimate = -673.01236286 Ry estimated scf accuracy < 0.26346775 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 3.0 total cpu time spent up to now is 88.3 secs total energy = -672.96594013 Ry Harris-Foulkes estimate = -672.96772015 Ry estimated scf accuracy < 0.00875093 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-06, avg # of iterations = 6.5 total cpu time spent up to now is 102.5 secs total energy = -672.96604651 Ry Harris-Foulkes estimate = -672.96735976 Ry estimated scf accuracy < 0.00389265 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 3.1 total cpu time spent up to now is 113.1 secs total energy = -672.96602156 Ry Harris-Foulkes estimate = -672.96646311 Ry estimated scf accuracy < 0.00078029 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 5.5 total cpu time spent up to now is 130.6 secs total energy = -672.96644295 Ry Harris-Foulkes estimate = -672.96649827 Ry estimated scf accuracy < 0.00020728 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 1.0 total cpu time spent up to now is 139.3 secs total energy = -672.96640645 Ry Harris-Foulkes estimate = -672.96644784 Ry estimated scf accuracy < 0.00009760 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 3.1 total cpu time spent up to now is 152.5 secs total energy = -672.96643794 Ry Harris-Foulkes estimate = -672.96643977 Ry estimated scf accuracy < 0.00000292 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.1 total cpu time spent up to now is 166.2 secs total energy = -672.96643835 Ry Harris-Foulkes estimate = -672.96643979 Ry estimated scf accuracy < 0.00000272 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 3.8 total cpu time spent up to now is 177.0 secs total energy = -672.96643871 Ry Harris-Foulkes estimate = -672.96643876 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 4.0 total cpu time spent up to now is 194.3 secs total energy = -672.96643900 Ry Harris-Foulkes estimate = -672.96643910 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 3.6 total cpu time spent up to now is 204.7 secs total energy = -672.96643897 Ry Harris-Foulkes estimate = -672.96643901 Ry estimated scf accuracy < 0.00000012 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 4.1 total cpu time spent up to now is 218.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10637 PWs) bands (ev): -66.7241 -66.7241 -43.7823 -43.7823 -43.7819 -43.7819 -33.6809 -33.6809 -33.3982 -33.3982 -33.3877 -33.3877 -18.7437 -18.7437 -15.8354 -15.8354 -15.8300 -15.8300 -15.6608 -15.6608 -15.6550 -15.6550 -15.6538 -15.6538 -15.6486 -15.6486 -14.4541 -14.4541 -14.3452 -14.3452 -11.7412 -11.7412 -11.7319 -11.7319 -11.6729 -11.6729 -11.6667 -11.6667 -11.5653 -11.5653 -11.3404 -11.3404 -5.4431 -5.4431 -3.6982 -3.6982 -3.4169 -3.4169 -2.2312 -2.2312 -1.1736 -1.1736 0.6682 0.6682 0.6748 0.6748 0.9331 0.9331 0.9377 0.9377 1.2006 1.2006 1.3658 1.3658 2.8145 2.8145 2.8171 2.8171 2.9214 2.9214 3.6584 3.6584 3.7101 3.7101 3.7110 3.7110 3.7255 3.7255 4.3680 4.3680 4.5405 4.5405 4.5856 4.5856 5.5657 5.5657 5.5764 5.5764 5.5798 5.5798 5.5975 5.5975 5.6461 5.6461 5.8960 5.8960 11.0647 11.0647 12.7929 12.7929 13.5064 13.5064 13.5261 13.5261 13.8916 13.8916 14.8067 14.8067 14.8296 14.8296 14.9671 14.9671 15.0140 15.0140 15.3243 15.3244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1898 ( 10594 PWs) bands (ev): -66.7241 -66.7241 -43.7823 -43.7823 -43.7819 -43.7819 -33.6808 -33.6808 -33.3981 -33.3981 -33.3877 -33.3877 -18.7434 -18.7434 -15.8358 -15.8358 -15.8311 -15.8311 -15.6620 -15.6620 -15.6573 -15.6573 -15.6537 -15.6537 -15.6485 -15.6485 -14.4591 -14.4591 -14.3315 -14.3315 -11.7349 -11.7349 -11.7267 -11.7267 -11.6794 -11.6794 -11.6720 -11.6720 -11.5420 -11.5420 -11.3695 -11.3695 -5.4445 -5.4445 -3.7120 -3.7120 -3.4179 -3.4179 -2.1084 -2.1084 -1.3444 -1.3444 0.5730 0.5730 0.5799 0.5799 1.0473 1.0473 1.0512 1.0512 1.2855 1.2855 1.3834 1.3834 2.9039 2.9039 2.9178 2.9178 3.0687 3.0687 3.4683 3.4683 3.4988 3.4988 3.8130 3.8130 3.8353 3.8353 4.1223 4.1223 4.5493 4.5493 4.6038 4.6038 5.2858 5.2858 5.3032 5.3032 5.6479 5.6479 5.8028 5.8028 5.8203 5.8203 5.8939 5.8939 11.4443 11.4443 12.6990 12.6990 13.5234 13.5234 13.5386 13.5386 13.7339 13.7339 14.7458 14.7458 14.7718 14.7718 14.9858 14.9858 15.2454 15.2454 15.2503 15.2503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3796 ( 10582 PWs) bands (ev): -66.7241 -66.7241 -43.7823 -43.7823 -43.7819 -43.7819 -33.6808 -33.6808 -33.3981 -33.3981 -33.3876 -33.3876 -18.7430 -18.7430 -15.8362 -15.8362 -15.8323 -15.8323 -15.6629 -15.6629 -15.6600 -15.6600 -15.6536 -15.6536 -15.6485 -15.6485 -14.4628 -14.4628 -14.3191 -14.3191 -11.7266 -11.7266 -11.7203 -11.7203 -11.6878 -11.6878 -11.6786 -11.6786 -11.5055 -11.5055 -11.4117 -11.4117 -5.4459 -5.4459 -3.7254 -3.7254 -3.4189 -3.4189 -1.8856 -1.8856 -1.6125 -1.6125 0.5103 0.5103 0.5173 0.5173 1.1296 1.1296 1.1331 1.1331 1.3574 1.3574 1.4137 1.4137 3.0540 3.0540 3.1028 3.1028 3.2791 3.2791 3.2806 3.2806 3.3482 3.3482 3.7410 3.7410 3.8518 3.8518 3.8672 3.8672 4.5655 4.5655 4.6269 4.6269 5.1491 5.1491 5.1648 5.1648 5.6503 5.6503 5.8784 5.8784 5.8955 5.8955 5.9001 5.9001 12.1448 12.1448 12.3623 12.3623 13.3975 13.3975 13.5483 13.5483 13.5723 13.5723 14.7637 14.7637 14.8045 14.8045 14.8792 14.8793 15.3429 15.3431 15.3770 15.3772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 10639 PWs) bands (ev): -66.7241 -66.7241 -43.7823 -43.7823 -43.7819 -43.7819 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7390 -18.7390 -15.8375 -15.8375 -15.8328 -15.8328 -15.6635 -15.6635 -15.6608 -15.6608 -15.6538 -15.6538 -15.6509 -15.6509 -14.4330 -14.4330 -14.3275 -14.3275 -11.8036 -11.8036 -11.7404 -11.7404 -11.7166 -11.7166 -11.6654 -11.6654 -11.5290 -11.5290 -11.3403 -11.3403 -5.4266 -5.4266 -3.6498 -3.6498 -3.4309 -3.4309 -2.0261 -2.0261 -1.1214 -1.1214 0.4847 0.4847 0.7313 0.7313 0.9386 0.9386 1.0373 1.0373 1.2896 1.2896 1.3068 1.3068 2.8742 2.8742 2.8934 2.8934 2.9232 2.9232 3.6454 3.6454 3.6648 3.6648 3.6977 3.6977 3.7432 3.7432 4.2280 4.2280 4.3501 4.3501 4.4879 4.4879 5.3954 5.3954 5.4213 5.4213 5.4757 5.4757 5.6134 5.6134 5.6449 5.6449 5.8442 5.8442 11.4497 11.4497 13.0854 13.0854 13.2565 13.2565 13.4658 13.4658 14.2069 14.2069 14.5782 14.5782 14.8810 14.8810 14.9513 14.9513 15.1390 15.1390 15.6676 15.6676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1898 ( 10627 PWs) bands (ev): -66.7241 -66.7241 -43.7823 -43.7823 -43.7819 -43.7819 -33.6808 -33.6808 -33.3982 -33.3982 -33.3877 -33.3877 -18.7386 -18.7386 -15.8380 -15.8380 -15.8341 -15.8341 -15.6652 -15.6652 -15.6627 -15.6627 -15.6541 -15.6541 -15.6506 -15.6506 -14.4319 -14.4319 -14.3194 -14.3194 -11.8131 -11.8131 -11.7347 -11.7347 -11.7065 -11.7065 -11.6715 -11.6715 -11.5112 -11.5112 -11.3646 -11.3646 -5.4277 -5.4277 -3.6595 -3.6595 -3.4305 -3.4305 -1.9265 -1.9265 -1.2626 -1.2626 0.4557 0.4557 0.7084 0.7084 0.9838 0.9838 1.0601 1.0601 1.3057 1.3057 1.3965 1.3965 2.9130 2.9130 2.9909 2.9909 3.0113 3.0113 3.4567 3.4567 3.5219 3.5219 3.7485 3.7485 3.8458 3.8458 4.1000 4.1000 4.3639 4.3639 4.5114 4.5114 5.1986 5.1986 5.2802 5.2802 5.5567 5.5567 5.7201 5.7201 5.7552 5.7552 5.7849 5.7849 11.7826 11.7826 12.9766 12.9766 13.3056 13.3056 13.4514 13.4514 13.9786 13.9786 14.4954 14.4954 14.8066 14.8066 15.2131 15.2131 15.4070 15.4070 15.4378 15.4378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.3796 ( 10610 PWs) bands (ev): -66.7241 -66.7241 -43.7823 -43.7823 -43.7819 -43.7819 -33.6808 -33.6808 -33.3981 -33.3981 -33.3877 -33.3877 -18.7383 -18.7383 -15.8384 -15.8384 -15.8355 -15.8355 -15.6664 -15.6664 -15.6656 -15.6656 -15.6535 -15.6535 -15.6506 -15.6506 -14.4273 -14.4273 -14.3152 -14.3152 -11.8102 -11.8102 -11.7263 -11.7263 -11.7066 -11.7066 -11.6797 -11.6797 -11.4904 -11.4904 -11.3945 -11.3945 -5.4284 -5.4284 -3.6676 -3.6676 -3.4289 -3.4289 -1.7776 -1.7776 -1.4526 -1.4526 0.4727 0.4727 0.6149 0.6149 0.9645 0.9645 1.1801 1.1801 1.3280 1.3280 1.4876 1.4876 2.9665 2.9665 3.0473 3.0473 3.1429 3.1429 3.3768 3.3768 3.4038 3.4038 3.6838 3.6838 3.8799 3.8799 3.9656 3.9656 4.4018 4.4018 4.5298 4.5298 5.1520 5.1520 5.1687 5.1687 5.5293 5.5293 5.7217 5.7217 5.7641 5.7641 5.8625 5.8625 12.4539 12.4539 12.5214 12.5214 13.3526 13.3526 13.5122 13.5122 13.7046 13.7046 14.5645 14.5645 14.7704 14.7704 15.2250 15.2250 15.3484 15.3484 15.5058 15.5058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 10618 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7819 -43.7819 -33.6808 -33.6808 -33.3982 -33.3982 -33.3877 -33.3877 -18.7294 -18.7294 -15.8417 -15.8417 -15.8387 -15.8387 -15.6712 -15.6712 -15.6690 -15.6690 -15.6574 -15.6574 -15.6520 -15.6520 -14.3859 -14.3859 -14.2966 -14.2966 -11.8985 -11.8985 -11.8075 -11.8075 -11.7469 -11.7469 -11.6582 -11.6582 -11.4825 -11.4825 -11.3563 -11.3563 -5.3950 -5.3950 -3.5530 -3.5530 -3.4369 -3.4369 -1.5527 -1.5527 -1.0162 -1.0162 0.1612 0.1612 0.8754 0.8754 0.9129 0.9129 1.1901 1.1901 1.2453 1.2453 1.4104 1.4104 2.8695 2.8695 2.9707 2.9707 3.0198 3.0198 3.4682 3.4682 3.6421 3.6421 3.6873 3.6873 3.7819 3.7819 3.8560 3.8560 4.2087 4.2087 4.2789 4.2789 5.0579 5.0579 5.1136 5.1136 5.3469 5.3469 5.4658 5.4658 5.6802 5.6802 5.8774 5.8774 12.3822 12.3822 12.8720 12.8720 13.3784 13.3784 13.7424 13.7424 14.0220 14.0220 14.7369 14.7369 14.8653 14.8653 14.9543 14.9543 15.6607 15.6607 15.8657 15.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1898 ( 10626 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7819 -43.7819 -33.6808 -33.6808 -33.3982 -33.3982 -33.3878 -33.3878 -18.7291 -18.7291 -15.8422 -15.8422 -15.8404 -15.8404 -15.6728 -15.6728 -15.6719 -15.6719 -15.6565 -15.6565 -15.6518 -15.6518 -14.3792 -14.3792 -14.2918 -14.2918 -11.9464 -11.9464 -11.7628 -11.7628 -11.7397 -11.7397 -11.6655 -11.6655 -11.4688 -11.4688 -11.3742 -11.3742 -5.3962 -5.3962 -3.5585 -3.5585 -3.4381 -3.4381 -1.4813 -1.4813 -1.1034 -1.1034 0.2285 0.2285 0.8288 0.8288 0.9376 0.9376 1.1614 1.1614 1.2308 1.2308 1.4796 1.4796 2.8222 2.8222 2.9282 2.9282 3.0903 3.0903 3.3538 3.3538 3.5598 3.5598 3.6406 3.6406 3.8395 3.8395 4.0681 4.0681 4.1879 4.1879 4.2964 4.2964 5.0285 5.0285 5.0530 5.0530 5.3861 5.3861 5.5924 5.5924 5.6748 5.6748 5.7303 5.7303 12.5811 12.5811 12.9486 12.9486 13.3707 13.3707 13.5814 13.5814 13.7959 13.7959 14.5800 14.5800 14.7846 14.7846 15.3128 15.3128 15.5757 15.5757 15.9034 15.9034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.3796 ( 10650 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7287 -18.7287 -15.8431 -15.8431 -15.8419 -15.8419 -15.6756 -15.6756 -15.6737 -15.6737 -15.6552 -15.6552 -15.6519 -15.6519 -14.3543 -14.3543 -14.3069 -14.3069 -11.9604 -11.9604 -11.7466 -11.7466 -11.7304 -11.7304 -11.6751 -11.6751 -11.4621 -11.4621 -11.3891 -11.3891 -5.3966 -5.3966 -3.5604 -3.5604 -3.4355 -3.4355 -1.4643 -1.4643 -1.1329 -1.1329 0.3264 0.3264 0.6862 0.6862 0.8622 0.8622 1.2493 1.2493 1.3237 1.3237 1.5337 1.5337 2.7308 2.7308 2.8196 2.8196 3.0264 3.0264 3.4055 3.4055 3.6174 3.6174 3.6847 3.6847 3.8771 3.8771 4.0283 4.0283 4.1977 4.1977 4.3109 4.3109 5.0000 5.0000 5.2421 5.2421 5.3669 5.3669 5.5094 5.5094 5.5308 5.5308 5.7761 5.7761 12.7504 12.7504 12.9147 12.9147 13.3369 13.3369 13.4369 13.4369 14.1008 14.1008 14.4232 14.4232 14.7134 14.7134 15.3902 15.3902 15.5635 15.5635 15.8364 15.8364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10628 PWs) bands (ev): -66.7241 -66.7241 -43.7821 -43.7821 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3877 -33.3877 -18.7245 -18.7245 -15.8436 -15.8436 -15.8421 -15.8421 -15.6744 -15.6744 -15.6740 -15.6740 -15.6585 -15.6585 -15.6525 -15.6525 -14.3583 -14.3583 -14.2848 -14.2848 -11.9361 -11.9361 -11.8534 -11.8534 -11.7499 -11.7499 -11.6550 -11.6550 -11.4569 -11.4569 -11.3761 -11.3761 -5.3796 -5.3796 -3.5144 -3.5144 -3.4218 -3.4218 -1.1625 -1.1625 -1.0672 -1.0672 -0.0032 -0.0032 0.8697 0.8697 0.9637 0.9637 1.1580 1.1580 1.3510 1.3510 1.4451 1.4451 2.8394 2.8394 2.9963 2.9963 3.0979 3.0979 3.1317 3.1317 3.6616 3.6616 3.6911 3.6911 3.8928 3.8928 3.9170 3.9170 3.9811 3.9811 4.1903 4.1903 4.8676 4.8676 4.9850 4.9850 5.2702 5.2702 5.3887 5.3887 5.7307 5.7307 5.9029 5.9029 12.6598 12.6598 13.3224 13.3224 13.3398 13.3398 13.5400 13.5400 14.1676 14.1676 14.6156 14.6156 14.8362 14.8362 15.0513 15.0513 15.4520 15.4520 15.7137 15.7137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1898 ( 10634 PWs) bands (ev): -66.7241 -66.7241 -43.7821 -43.7821 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7242 -18.7242 -15.8447 -15.8447 -15.8435 -15.8435 -15.6775 -15.6775 -15.6757 -15.6757 -15.6571 -15.6571 -15.6523 -15.6523 -14.3422 -14.3422 -14.2890 -14.2890 -11.9952 -11.9952 -11.7969 -11.7969 -11.7423 -11.7423 -11.6630 -11.6630 -11.4501 -11.4501 -11.3877 -11.3877 -5.3808 -5.3808 -3.5167 -3.5167 -3.4235 -3.4235 -1.1632 -1.1632 -1.0591 -1.0591 0.0859 0.0859 0.7127 0.7127 0.9984 0.9984 1.2695 1.2695 1.2983 1.2983 1.4814 1.4814 2.7177 2.7177 2.7887 2.7887 3.0897 3.0897 3.1834 3.1834 3.7630 3.7630 3.7846 3.7846 3.8666 3.8666 3.9709 3.9709 4.0150 4.0150 4.1659 4.1659 4.9364 4.9364 5.0355 5.0355 5.2597 5.2597 5.4392 5.4392 5.6325 5.6325 5.8280 5.8280 12.6490 12.6490 13.0346 13.0346 13.3704 13.3704 13.9621 13.9621 14.1949 14.1949 14.3818 14.3818 14.7506 14.7506 15.1655 15.1655 15.3216 15.3216 15.9556 15.9556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.3796 ( 10660 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7239 -18.7239 -15.8458 -15.8458 -15.8449 -15.8449 -15.6801 -15.6801 -15.6776 -15.6776 -15.6560 -15.6560 -15.6524 -15.6524 -14.3174 -14.3174 -14.3017 -14.3017 -12.0310 -12.0310 -11.7642 -11.7642 -11.7326 -11.7326 -11.6730 -11.6730 -11.4392 -11.4392 -11.4031 -11.4031 -5.3819 -5.3819 -3.5190 -3.5190 -3.4252 -3.4252 -1.1666 -1.1666 -1.0473 -1.0473 0.2205 0.2205 0.5364 0.5364 1.0521 1.0521 1.2265 1.2265 1.3643 1.3643 1.5250 1.5250 2.5975 2.5975 2.6316 2.6316 3.0556 3.0556 3.2308 3.2308 3.8219 3.8219 3.8713 3.8713 3.9093 3.9093 3.9699 3.9699 4.0260 4.0260 4.1757 4.1757 4.8835 4.8835 5.2267 5.2267 5.3572 5.3572 5.3715 5.3715 5.5732 5.5732 5.6895 5.6895 12.6383 12.6383 12.9284 12.9284 13.3928 13.3928 14.1333 14.1333 14.2077 14.2077 14.2442 14.2442 14.6756 14.6756 15.3530 15.3530 15.5150 15.5150 15.6814 15.6814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 10635 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7819 -43.7819 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7318 -18.7318 -15.8414 -15.8414 -15.8363 -15.8363 -15.6705 -15.6705 -15.6652 -15.6652 -15.6569 -15.6569 -15.6521 -15.6521 -14.3974 -14.3974 -14.3047 -14.3047 -11.8752 -11.8752 -11.7950 -11.7950 -11.7234 -11.7234 -11.6746 -11.6746 -11.4929 -11.4929 -11.3501 -11.3501 -5.4025 -5.4025 -3.5742 -3.5742 -3.4404 -3.4404 -1.6854 -1.6854 -1.0328 -1.0328 0.2299 0.2299 0.7972 0.7972 0.9827 0.9827 1.1541 1.1541 1.2323 1.2323 1.3847 1.3847 2.8858 2.8858 2.9499 2.9499 2.9894 2.9894 3.5682 3.5682 3.6453 3.6453 3.7194 3.7194 3.7584 3.7584 3.8442 3.8442 4.2835 4.2835 4.3805 4.3805 5.1325 5.1325 5.2226 5.2226 5.2928 5.2928 5.5299 5.5299 5.6792 5.6792 5.8390 5.8390 12.1034 12.1034 13.0041 13.0041 13.3138 13.3138 13.6103 13.6103 14.1780 14.1780 14.6329 14.6329 14.8211 14.8211 15.1408 15.1408 15.3128 15.3128 16.0907 16.0907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1898 ( 10634 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7819 -43.7819 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7315 -18.7315 -15.8422 -15.8422 -15.8376 -15.8376 -15.6732 -15.6732 -15.6671 -15.6671 -15.6561 -15.6561 -15.6518 -15.6518 -14.3859 -14.3859 -14.3061 -14.3061 -11.9028 -11.9028 -11.7652 -11.7652 -11.7191 -11.7191 -11.6819 -11.6819 -11.4830 -11.4830 -11.3660 -11.3660 -5.4032 -5.4032 -3.5789 -3.5789 -3.4390 -3.4390 -1.6330 -1.6330 -1.1084 -1.1084 0.2827 0.2827 0.7959 0.7959 0.8768 0.8768 1.1603 1.1603 1.3072 1.3072 1.4581 1.4581 2.8754 2.8754 2.8873 2.8873 3.0246 3.0246 3.5057 3.5057 3.5728 3.5728 3.6490 3.6490 3.8427 3.8427 3.9934 3.9934 4.2259 4.2259 4.3927 4.3927 5.1127 5.1127 5.1872 5.1872 5.3919 5.3919 5.5227 5.5227 5.6055 5.6055 5.8216 5.8216 12.3329 12.3329 12.9785 12.9785 13.3096 13.3096 13.5418 13.5418 14.0795 14.0795 14.5670 14.5670 14.6825 14.6825 15.2943 15.2943 15.6193 15.6193 15.8264 15.8264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3796 ( 10644 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7819 -43.7819 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7311 -18.7311 -15.8431 -15.8431 -15.8390 -15.8390 -15.6756 -15.6756 -15.6690 -15.6690 -15.6555 -15.6555 -15.6516 -15.6516 -14.3729 -14.3729 -14.3090 -14.3090 -11.9211 -11.9211 -11.7447 -11.7447 -11.7130 -11.7130 -11.6907 -11.6907 -11.4690 -11.4690 -11.3860 -11.3860 -5.4040 -5.4040 -3.5836 -3.5836 -3.4376 -3.4376 -1.5597 -1.5597 -1.2051 -1.2051 0.3488 0.3488 0.7697 0.7697 0.8029 0.8029 1.1715 1.1715 1.3704 1.3704 1.5255 1.5255 2.8101 2.8101 2.8764 2.8764 3.0593 3.0593 3.4404 3.4404 3.5490 3.5490 3.6073 3.6073 3.9145 3.9145 4.0367 4.0367 4.2125 4.2125 4.4084 4.4084 5.1080 5.1080 5.1761 5.1761 5.4248 5.4248 5.4868 5.4868 5.6161 5.6161 5.7675 5.7675 12.7514 12.7514 12.9272 12.9272 13.1059 13.1059 13.4768 13.4768 14.0537 14.0537 14.4177 14.4177 14.6471 14.6471 15.5659 15.5659 15.5781 15.5781 15.7366 15.7366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 10657 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7245 -18.7245 -15.8465 -15.8465 -15.8389 -15.8389 -15.6788 -15.6788 -15.6684 -15.6684 -15.6594 -15.6594 -15.6535 -15.6535 -14.3524 -14.3524 -14.2913 -14.2913 -11.9370 -11.9370 -11.8420 -11.8420 -11.7378 -11.7378 -11.6788 -11.6788 -11.4541 -11.4541 -11.3776 -11.3776 -5.3785 -5.3785 -3.5013 -3.5013 -3.4332 -3.4332 -1.2178 -1.2178 -0.9677 -0.9677 -0.0677 -0.0677 0.8409 0.8409 0.9692 0.9692 1.2425 1.2425 1.2635 1.2635 1.4461 1.4461 2.8533 2.8533 2.9255 2.9255 3.0828 3.0828 3.1837 3.1837 3.7068 3.7068 3.7695 3.7695 3.8286 3.8286 3.9010 3.9010 4.1146 4.1146 4.2200 4.2200 4.8833 4.8833 4.9438 4.9438 5.1274 5.1274 5.4601 5.4601 5.6824 5.6824 5.8930 5.8930 12.7416 12.7416 12.9871 12.9871 13.3247 13.3247 13.7947 13.7947 14.1722 14.1722 14.7040 14.7040 14.9344 14.9344 15.1512 15.1512 15.4862 15.4862 15.8265 15.8265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1898 ( 10643 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7242 -18.7242 -15.8476 -15.8476 -15.8401 -15.8401 -15.6818 -15.6818 -15.6701 -15.6701 -15.6586 -15.6586 -15.6528 -15.6528 -14.3424 -14.3424 -14.2889 -14.2889 -11.9931 -11.9931 -11.7865 -11.7865 -11.7354 -11.7354 -11.6870 -11.6870 -11.4460 -11.4460 -11.3875 -11.3875 -5.3800 -5.3800 -3.5047 -3.5047 -3.4352 -3.4352 -1.1778 -1.1778 -1.0032 -1.0032 0.0131 0.0131 0.7241 0.7241 1.0179 1.0179 1.1850 1.1850 1.3424 1.3424 1.4709 1.4709 2.7354 2.7354 2.8182 2.8182 3.0670 3.0670 3.1797 3.1797 3.7302 3.7302 3.7824 3.7824 3.8669 3.8669 4.0217 4.0217 4.1158 4.1158 4.2148 4.2148 4.9231 4.9231 4.9808 4.9808 5.2205 5.2205 5.4546 5.4546 5.6306 5.6306 5.7742 5.7742 12.7488 12.7488 13.0159 13.0159 13.2683 13.2683 13.7424 13.7424 14.1489 14.1489 14.6259 14.6259 14.7713 14.7713 15.3356 15.3356 15.5472 15.5472 15.9770 15.9770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3796 ( 10658 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7239 -18.7239 -15.8489 -15.8489 -15.8413 -15.8413 -15.6846 -15.6846 -15.6717 -15.6717 -15.6580 -15.6580 -15.6523 -15.6523 -14.3174 -14.3174 -14.3020 -14.3020 -12.0229 -12.0229 -11.7573 -11.7573 -11.7314 -11.7314 -11.6955 -11.6955 -11.4399 -11.4399 -11.3964 -11.3964 -5.3811 -5.3811 -3.5075 -3.5075 -3.4355 -3.4355 -1.1936 -1.1936 -0.9775 -0.9775 0.1181 0.1181 0.5650 0.5650 1.0565 1.0565 1.1689 1.1689 1.4249 1.4249 1.5027 1.5027 2.6108 2.6108 2.6552 2.6552 3.1131 3.1131 3.1551 3.1551 3.7823 3.7823 3.8615 3.8615 3.9222 3.9222 4.0086 4.0086 4.1068 4.1068 4.2108 4.2108 4.9451 4.9451 5.1321 5.1321 5.3536 5.3536 5.4175 5.4175 5.5067 5.5067 5.6421 5.6421 12.7304 12.7304 13.0426 13.0426 13.1331 13.1331 13.9067 13.9067 14.1336 14.1336 14.4427 14.4427 14.7548 14.7548 15.5890 15.5890 15.6477 15.6477 15.7991 15.7991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 10641 PWs) bands (ev): -66.7241 -66.7241 -43.7821 -43.7821 -43.7821 -43.7821 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7221 -18.7221 -15.8493 -15.8493 -15.8381 -15.8381 -15.6830 -15.6830 -15.6660 -15.6660 -15.6617 -15.6617 -15.6548 -15.6548 -14.3132 -14.3132 -14.3115 -14.3115 -11.9568 -11.9568 -11.8449 -11.8449 -11.7197 -11.7197 -11.7156 -11.7156 -11.4150 -11.4150 -11.4139 -11.4139 -5.3696 -5.3696 -3.4600 -3.4600 -3.4437 -3.4437 -0.9560 -0.9560 -0.9387 -0.9387 -0.2784 -0.2784 0.8027 0.8027 1.0815 1.0815 1.0823 1.0823 1.4108 1.4108 1.4169 1.4169 2.8846 2.8846 2.8947 2.8947 2.8974 2.8974 3.2234 3.2234 3.8009 3.8009 3.8426 3.8426 3.8880 3.8880 3.9895 3.9895 4.0241 4.0241 4.2054 4.2054 4.8237 4.8237 4.8301 4.8301 4.8719 4.8719 5.5655 5.5655 5.5740 5.5740 5.9179 5.9179 12.8033 12.8033 12.8620 12.8620 13.7124 13.7124 13.7592 13.7592 14.3954 14.3954 14.8022 14.8022 14.8368 14.8368 15.1735 15.1735 15.4130 15.4130 15.9496 15.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1898 ( 10671 PWs) bands (ev): -66.7241 -66.7241 -43.7821 -43.7821 -43.7821 -43.7821 -33.6809 -33.6809 -33.3982 -33.3982 -33.3879 -33.3879 -18.7218 -18.7218 -15.8506 -15.8506 -15.8393 -15.8393 -15.6864 -15.6864 -15.6675 -15.6675 -15.6614 -15.6614 -15.6536 -15.6536 -14.3066 -14.3066 -14.3049 -14.3049 -12.0133 -12.0133 -11.7865 -11.7865 -11.7254 -11.7254 -11.7217 -11.7217 -11.4143 -11.4143 -11.4135 -11.4135 -5.3713 -5.3713 -3.4638 -3.4638 -3.4458 -3.4458 -0.9496 -0.9496 -0.9299 -0.9299 -0.2027 -0.2027 0.6672 0.6672 1.1229 1.1229 1.1239 1.1239 1.4258 1.4258 1.4315 1.4315 2.7286 2.7286 2.7291 2.7291 2.9408 2.9408 3.2219 3.2219 3.8784 3.8784 3.8994 3.8994 3.9366 3.9366 3.9905 3.9905 4.0278 4.0278 4.1782 4.1782 4.8890 4.8890 4.8924 4.8924 5.0429 5.0429 5.5094 5.5094 5.5176 5.5176 5.7972 5.7972 12.7926 12.7926 12.8530 12.8530 13.5675 13.5675 13.5962 13.5962 14.4118 14.4118 14.7456 14.7456 15.1046 15.1046 15.1161 15.1161 15.8263 15.8263 15.8969 15.8971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.3796 ( 10638 PWs) bands (ev): -66.7241 -66.7241 -43.7821 -43.7821 -43.7821 -43.7821 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7215 -18.7215 -15.8519 -15.8519 -15.8404 -15.8404 -15.6893 -15.6893 -15.6689 -15.6689 -15.6611 -15.6611 -15.6525 -15.6525 -14.3000 -14.3000 -14.2983 -14.2983 -12.0492 -12.0492 -11.7486 -11.7486 -11.7311 -11.7311 -11.7278 -11.7278 -11.4136 -11.4136 -11.4132 -11.4132 -5.3731 -5.3731 -3.4676 -3.4676 -3.4479 -3.4479 -0.9431 -0.9431 -0.9209 -0.9209 -0.0997 -0.0997 0.5083 0.5083 1.1615 1.1615 1.1630 1.1630 1.4525 1.4525 1.4581 1.4581 2.5740 2.5740 2.5741 2.5741 2.9991 2.9991 3.2138 3.2138 3.8782 3.8782 3.9444 3.9444 3.9920 3.9920 4.0139 4.0139 4.0493 4.0493 4.1560 4.1560 4.9639 4.9639 4.9648 4.9648 5.3155 5.3155 5.4432 5.4432 5.4511 5.4511 5.5705 5.5705 12.7826 12.7826 12.8457 12.8457 13.4560 13.4560 13.4773 13.4773 14.4436 14.4436 14.5179 14.5179 15.3350 15.3350 15.3425 15.3425 15.7654 15.7654 15.7792 15.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.1898 ( 10627 PWs) bands (ev): -66.7241 -66.7241 -43.7823 -43.7823 -43.7819 -43.7819 -33.6808 -33.6808 -33.3982 -33.3982 -33.3877 -33.3877 -18.7386 -18.7386 -15.8381 -15.8381 -15.8340 -15.8340 -15.6654 -15.6654 -15.6628 -15.6628 -15.6535 -15.6535 -15.6508 -15.6508 -14.4285 -14.4285 -14.3232 -14.3232 -11.8005 -11.8005 -11.7337 -11.7337 -11.7167 -11.7167 -11.6721 -11.6721 -11.5159 -11.5159 -11.3625 -11.3625 -5.4273 -5.4273 -3.6581 -3.6581 -3.4292 -3.4292 -1.9385 -1.9385 -1.2518 -1.2518 0.5079 0.5079 0.6291 0.6291 0.9054 0.9054 1.1659 1.1659 1.3258 1.3258 1.3891 1.3891 2.9030 2.9030 2.9390 2.9390 3.0178 3.0178 3.4621 3.4621 3.5675 3.5675 3.7902 3.7902 3.8327 3.8327 4.0459 4.0459 4.3770 4.3770 4.5016 4.5016 5.2393 5.2393 5.3423 5.3423 5.4951 5.4951 5.6482 5.6482 5.6826 5.6826 5.8992 5.8992 11.7747 11.7747 12.9147 12.9147 13.2949 13.2949 13.5253 13.5253 14.0700 14.0700 14.5524 14.5524 14.8106 14.8106 15.0535 15.0535 15.4381 15.4381 15.4581 15.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.1898 ( 10626 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7820 -43.7820 -33.6808 -33.6808 -33.3982 -33.3982 -33.3878 -33.3878 -18.7291 -18.7291 -15.8427 -15.8427 -15.8400 -15.8400 -15.6740 -15.6740 -15.6711 -15.6711 -15.6558 -15.6558 -15.6520 -15.6520 -14.3618 -14.3618 -14.3107 -14.3107 -11.9235 -11.9235 -11.7802 -11.7802 -11.7396 -11.7396 -11.6660 -11.6660 -11.4793 -11.4793 -11.3679 -11.3679 -5.3953 -5.3953 -3.5550 -3.5550 -3.4343 -3.4343 -1.5435 -1.5435 -1.0378 -1.0378 0.2332 0.2332 0.7843 0.7843 0.8232 0.8232 1.2836 1.2836 1.3117 1.3117 1.4641 1.4641 2.7921 2.7921 2.8651 2.8651 2.9688 2.9688 3.4995 3.4995 3.6860 3.6860 3.7353 3.7353 3.8404 3.8404 3.8493 3.8493 4.2040 4.2040 4.2553 4.2553 5.0979 5.0979 5.2467 5.2467 5.3395 5.3395 5.3936 5.3936 5.5403 5.5403 5.8929 5.8929 12.5072 12.5072 12.8040 12.8040 13.4312 13.4312 13.6392 13.6392 14.2797 14.2797 14.6032 14.6032 14.7793 14.7793 15.0427 15.0427 15.5454 15.5454 15.7703 15.7703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1898 ( 10643 PWs) bands (ev): -66.7241 -66.7241 -43.7822 -43.7822 -43.7820 -43.7820 -33.6809 -33.6809 -33.3982 -33.3982 -33.3878 -33.3878 -18.7242 -18.7242 -15.8477 -15.8477 -15.8400 -15.8400 -15.6819 -15.6819 -15.6701 -15.6701 -15.6584 -15.6584 -15.6529 -15.6529 -14.3327 -14.3327 -14.2991 -14.2991 -11.9865 -11.9865 -11.7917 -11.7917 -11.7358 -11.7358 -11.6865 -11.6865 -11.4502 -11.4502 -11.3844 -11.3844 -5.3797 -5.3797 -3.5040 -3.5040 -3.4336 -3.4336 -1.2284 -1.2284 -0.9474 -0.9474 0.0059 0.0059 0.7097 0.7097 0.9979 0.9979 1.2096 1.2096 1.3665 1.3665 1.4711 1.4711 2.7375 2.7375 2.7662 2.7662 3.0745 3.0745 3.1823 3.1823 3.8061 3.8061 3.8404 3.8404 3.8827 3.8827 3.9225 3.9225 4.0792 4.0792 4.2019 4.2019 4.9264 4.9264 5.0869 5.0869 5.1792 5.1792 5.3982 5.3982 5.5988 5.5988 5.8178 5.8178 12.7209 12.7209 12.9586 12.9586 13.2391 13.2391 14.0053 14.0053 14.1935 14.1935 14.4631 14.4631 14.9018 14.9018 15.2057 15.2057 15.5648 15.5648 15.8716 15.8716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3489 ev ! total energy = -672.96643900 Ry Harris-Foulkes estimate = -672.96643900 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -340.34128968 Ry hartree contribution = 218.88897786 Ry xc contribution = -137.92371295 Ry ewald contribution = -413.59041424 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file BaNa2MgxPO4x2.save init_run : 3.74s CPU 3.94s WALL ( 1 calls) electrons : 206.81s CPU 211.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 3.08s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 180.80s CPU 183.40s WALL ( 16 calls) sum_band : 23.54s CPU 24.67s WALL ( 16 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.13s CPU 0.13s WALL ( 17 calls) newd : 2.22s CPU 3.42s WALL ( 17 calls) mix_rho : 0.12s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.68s WALL ( 792 calls) cegterg : 173.69s CPU 176.07s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.98s WALL ( 384 calls) addusdens : 1.59s CPU 2.54s WALL ( 16 calls) Called by *egterg: h_psi : 98.53s CPU 99.54s WALL ( 1822 calls) s_psi : 8.32s CPU 8.39s WALL ( 1822 calls) g_psi : 0.30s CPU 0.29s WALL ( 1414 calls) cdiaghg : 42.07s CPU 42.65s WALL ( 1798 calls) cegterg:over : 9.45s CPU 9.34s WALL ( 1414 calls) cegterg:upda : 8.45s CPU 8.42s WALL ( 1414 calls) cegterg:last : 2.78s CPU 2.77s WALL ( 384 calls) cdiaghg:chol : 2.56s CPU 2.64s WALL ( 1798 calls) cdiaghg:inve : 1.92s CPU 1.96s WALL ( 1798 calls) cdiaghg:para : 3.54s CPU 3.58s WALL ( 3596 calls) Called by h_psi: h_psi:vloc : 79.59s CPU 80.64s WALL ( 1822 calls) h_psi:vnl : 18.42s CPU 18.38s WALL ( 1822 calls) add_vuspsi : 8.70s CPU 8.72s WALL ( 1822 calls) General routines calbec : 13.13s CPU 13.12s WALL ( 2206 calls) fft : 0.34s CPU 0.33s WALL ( 511 calls) ffts : 0.05s CPU 0.04s WALL ( 132 calls) fftw : 87.62s CPU 88.68s WALL ( 579980 calls) interpolate : 0.12s CPU 0.12s WALL ( 132 calls) Parallel routines fft_scatter : 29.58s CPU 29.96s WALL ( 580623 calls) PWSCF : 3m37.73s CPU 3m44.75s WALL This run was terminated on: 14: 8:16 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=