Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:59:24 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 77 33 9 4117 1166 177 Max 78 34 10 4122 1188 186 Sum 2801 1209 349 148319 42285 6511 bravais-lattice index = 14 lattice parameter (alat) = 8.0427 a.u. unit-cell volume = 690.2677 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.042674 celldm(2)= 1.000000 celldm(3)= 1.326833 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.326833 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.753675 ) 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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. # 3 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) Pd 18.00 106.42000 Pd( 1.00) P 5.00 30.97380 P( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1884186), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3768373), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.1884186), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.3768373), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.1884186), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.3768373), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.1884186), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.3768373), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.1884186), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.3768373), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.1884186), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.3768373), wk = 0.0400000 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 = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 148319 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 42285 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 310, 68) NL pseudopotentials 0.40 Mb ( 155, 171) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4117) G-vector shells 0.02 Mb ( 1985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 310, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.35 Mb ( 171, 2, 68) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 55.98188, renormalised to 56.00000 Starting wfc are 66 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.5 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 1.3 total cpu time spent up to now is 10.6 secs total energy = -609.90122539 Ry Harris-Foulkes estimate = -610.23524957 Ry estimated scf accuracy < 0.41171993 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 4.8 total cpu time spent up to now is 15.2 secs total energy = -609.34415212 Ry Harris-Foulkes estimate = -610.75227985 Ry estimated scf accuracy < 5.40943482 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 3.6 total cpu time spent up to now is 19.2 secs total energy = -610.14395036 Ry Harris-Foulkes estimate = -610.16002563 Ry estimated scf accuracy < 0.06159549 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.5 total cpu time spent up to now is 22.1 secs total energy = -610.14660437 Ry Harris-Foulkes estimate = -610.14873612 Ry estimated scf accuracy < 0.00816531 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 4.5 total cpu time spent up to now is 25.7 secs total energy = -610.14744562 Ry Harris-Foulkes estimate = -610.14764058 Ry estimated scf accuracy < 0.00049315 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-07, avg # of iterations = 4.4 total cpu time spent up to now is 29.4 secs total energy = -610.14755270 Ry Harris-Foulkes estimate = -610.14756223 Ry estimated scf accuracy < 0.00001944 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-08, avg # of iterations = 2.9 total cpu time spent up to now is 32.9 secs total energy = -610.14755871 Ry Harris-Foulkes estimate = -610.14755940 Ry estimated scf accuracy < 0.00000159 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.2 total cpu time spent up to now is 36.0 secs total energy = -610.14755901 Ry Harris-Foulkes estimate = -610.14755901 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 3.8 total cpu time spent up to now is 40.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5255 PWs) bands (ev): -72.0461 -72.0461 -72.0353 -72.0353 -40.9044 -40.9044 -40.8687 -40.8687 -36.5796 -36.5796 -36.5557 -36.5557 -36.2746 -36.2746 -36.2300 -36.2300 -15.1460 -15.1460 -1.7766 -1.7766 -0.7485 -0.7485 0.1046 0.1046 0.3115 0.3115 4.0252 4.0252 6.1088 6.1088 7.2706 7.2706 7.3371 7.3371 8.1365 8.1365 8.4612 8.4612 9.4969 9.4969 9.5301 9.5301 9.6503 9.6503 9.9770 9.9770 10.1132 10.1132 10.3910 10.3910 10.6084 10.6084 11.4442 11.4442 13.7603 13.7603 15.0049 15.0049 15.0238 15.0238 15.2189 15.2189 16.3645 16.3645 16.8440 16.8440 17.0765 17.0769 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 0.0000 0.0000 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 0.1884 ( 5262 PWs) bands (ev): -72.0461 -72.0461 -72.0353 -72.0353 -40.9044 -40.9044 -40.8687 -40.8687 -36.5797 -36.5797 -36.5557 -36.5557 -36.2746 -36.2746 -36.2300 -36.2300 -15.1450 -15.1450 -1.8271 -1.8271 -0.7527 -0.7527 0.2778 0.2778 0.3065 0.3065 3.3151 3.3151 7.0129 7.0129 7.3260 7.3260 7.3801 7.3801 8.1413 8.1413 8.6099 8.6099 9.4176 9.4176 9.4743 9.4743 9.7747 9.7747 10.0654 10.0654 10.1604 10.1604 10.4121 10.4121 10.9064 10.9064 11.4469 11.4469 13.4162 13.4162 14.3335 14.3335 14.8538 14.8538 14.8559 14.8559 15.3034 15.3034 16.7493 16.7493 17.1213 17.1213 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 0.0000 0.0000 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 0.0000-0.3768 ( 5250 PWs) bands (ev): -72.0461 -72.0461 -72.0353 -72.0353 -40.9044 -40.9044 -40.8687 -40.8687 -36.5797 -36.5797 -36.5557 -36.5557 -36.2746 -36.2746 -36.2300 -36.2300 -15.1440 -15.1440 -1.8740 -1.8740 -0.7576 -0.7576 0.3015 0.3015 0.4873 0.4873 2.7718 2.7718 7.3835 7.3835 7.4145 7.4145 7.7749 7.7749 8.1464 8.1464 8.7593 8.7593 9.3553 9.3553 9.4392 9.4392 9.9122 9.9122 10.1271 10.1271 10.1853 10.1853 10.4393 10.4393 11.4478 11.4478 11.9097 11.9097 12.3428 12.3428 13.0521 13.0521 14.7606 14.7606 14.7919 14.7919 15.5710 15.5710 16.0041 16.0041 16.4799 16.4799 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 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 0.2000-0.0000 ( 5284 PWs) bands (ev): -72.0451 -72.0451 -72.0364 -72.0364 -40.9011 -40.9011 -40.8722 -40.8722 -36.5769 -36.5769 -36.5575 -36.5575 -36.2712 -36.2712 -36.2351 -36.2351 -15.1356 -15.1356 -1.8415 -1.8415 -0.6631 -0.6631 0.1634 0.1634 0.3421 0.3421 3.7030 3.7030 6.4548 6.4548 7.3944 7.3944 7.9173 7.9173 7.9961 7.9961 8.1004 8.1004 8.7594 8.7594 9.3943 9.3943 9.6335 9.6335 9.9152 9.9152 10.0747 10.0747 10.4371 10.4371 10.8915 10.8915 11.5761 11.5761 13.6039 13.6039 14.1854 14.1854 15.1192 15.1192 15.4186 15.4186 16.0630 16.0630 16.2005 16.2005 16.6147 16.6147 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 0.0000 0.0000 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 0.2000 0.1884 ( 5273 PWs) bands (ev): -72.0451 -72.0451 -72.0364 -72.0364 -40.9010 -40.9010 -40.8722 -40.8722 -36.5769 -36.5769 -36.5575 -36.5575 -36.2712 -36.2712 -36.2351 -36.2351 -15.1347 -15.1347 -1.8578 -1.8578 -0.6396 -0.6396 0.1493 0.1493 0.3964 0.3964 3.2896 3.2896 7.0135 7.0135 7.4097 7.4097 7.8757 7.8757 8.0688 8.0688 8.2178 8.2178 8.8599 8.8599 9.3612 9.3612 9.6991 9.6991 9.9582 9.9582 10.0930 10.0930 10.5936 10.5936 11.1057 11.1057 11.6168 11.6168 12.8541 12.8541 14.2983 14.2983 14.4684 14.4684 14.7957 14.7957 15.5854 15.5854 16.3009 16.3009 16.9094 16.9094 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 0.0000 0.0000 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 0.2000-0.3768 ( 5276 PWs) bands (ev): -72.0451 -72.0451 -72.0364 -72.0364 -40.9010 -40.9010 -40.8722 -40.8722 -36.5769 -36.5769 -36.5575 -36.5575 -36.2712 -36.2712 -36.2351 -36.2351 -15.1339 -15.1339 -1.8740 -1.8740 -0.6182 -0.6182 0.1460 0.1460 0.4511 0.4511 2.9496 2.9496 7.4123 7.4123 7.6052 7.6052 7.7219 7.7219 8.0994 8.0994 8.3709 8.3709 8.9821 8.9821 9.3487 9.3487 9.7779 9.7779 9.9996 9.9996 10.1193 10.1193 10.6914 10.6914 11.6506 11.6506 12.1108 12.1108 12.2682 12.2682 12.6761 12.6761 14.1076 14.1076 14.7439 14.7439 15.2336 15.2336 16.4563 16.4563 16.7101 16.7101 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 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 0.4000-0.0000 ( 5284 PWs) bands (ev): -72.0424 -72.0424 -72.0391 -72.0391 -40.8923 -40.8923 -40.8812 -40.8812 -36.5702 -36.5702 -36.5627 -36.5627 -36.2615 -36.2615 -36.2476 -36.2476 -15.1185 -15.1185 -1.9556 -1.9556 -0.5925 -0.5925 0.2684 0.2684 0.5508 0.5508 3.2836 3.2836 6.6168 6.6168 7.1680 7.1680 7.5744 7.5744 7.9271 7.9271 9.0237 9.0237 9.1815 9.1815 9.2683 9.2683 9.3483 9.3483 9.7724 9.7724 10.0545 10.0545 10.2667 10.2667 10.8964 10.8964 11.5931 11.5931 12.0235 12.0235 13.9756 13.9756 15.3036 15.3036 15.4390 15.4390 15.5955 15.5955 16.1426 16.1426 17.0515 17.0515 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 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 0.4000 0.1884 ( 5297 PWs) bands (ev): -72.0424 -72.0424 -72.0391 -72.0391 -40.8923 -40.8923 -40.8812 -40.8812 -36.5702 -36.5702 -36.5627 -36.5627 -36.2615 -36.2615 -36.2476 -36.2476 -15.1181 -15.1181 -1.9358 -1.9358 -0.4908 -0.4908 0.2023 0.2023 0.4174 0.4174 3.2032 3.2032 6.7919 6.7919 7.4481 7.4481 7.5673 7.5673 8.0009 8.0009 8.7277 8.7277 9.2475 9.2475 9.3359 9.3359 9.4547 9.4547 9.8159 9.8159 9.8960 9.8960 10.3597 10.3597 11.1843 11.1843 11.5043 11.5043 11.7848 11.7848 14.1897 14.1897 14.5087 14.5087 14.9952 14.9952 15.6332 15.6332 16.3250 16.3250 16.3950 16.3950 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 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 0.4000-0.3768 ( 5282 PWs) bands (ev): -72.0424 -72.0424 -72.0391 -72.0391 -40.8923 -40.8923 -40.8812 -40.8812 -36.5702 -36.5702 -36.5627 -36.5627 -36.2615 -36.2615 -36.2476 -36.2476 -15.1176 -15.1176 -1.9168 -1.9168 -0.2853 -0.2853 -0.0123 -0.0123 0.3282 0.3282 3.1388 3.1388 6.9823 6.9823 7.4400 7.4400 8.0137 8.0137 8.0610 8.0610 8.3067 8.3067 9.2374 9.2374 9.3986 9.3986 9.6122 9.6122 9.7139 9.7139 9.9659 9.9659 10.4073 10.4073 10.8829 10.8829 12.0423 12.0423 12.0756 12.0756 13.4966 13.4966 13.6729 13.6729 14.6420 14.6420 15.8791 15.8791 15.9670 15.9670 16.7938 16.7938 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 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 0.2000-0.0000 ( 5258 PWs) bands (ev): -72.0442 -72.0442 -72.0372 -72.0372 -40.8985 -40.8985 -40.8749 -40.8749 -36.5802 -36.5802 -36.5537 -36.5537 -36.2715 -36.2715 -36.2360 -36.2360 -15.1254 -15.1254 -1.8737 -1.8737 -0.5662 -0.5662 0.1223 0.1223 0.4105 0.4105 3.4787 3.4787 6.6890 6.6890 7.5409 7.5409 7.7342 7.7342 7.8195 7.8195 8.1742 8.1742 8.9943 8.9943 9.1571 9.1571 9.5962 9.5962 9.7609 9.7609 10.1678 10.1678 10.3995 10.3995 10.6150 10.6150 11.9431 11.9431 13.0632 13.0632 14.0137 14.0137 14.3770 14.3770 14.9859 14.9859 16.3405 16.3405 17.1566 17.1566 17.3622 17.3622 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 0.0000 0.0000 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 0.2000 0.1884 ( 5283 PWs) bands (ev): -72.0442 -72.0442 -72.0372 -72.0372 -40.8985 -40.8985 -40.8750 -40.8750 -36.5802 -36.5802 -36.5537 -36.5537 -36.2715 -36.2715 -36.2360 -36.2360 -15.1248 -15.1248 -1.8772 -1.8772 -0.5122 -0.5122 0.0918 0.0918 0.4126 0.4126 3.1857 3.1857 7.1422 7.1422 7.5785 7.5785 7.7054 7.7054 7.8534 7.8534 8.1395 8.1395 9.0615 9.0615 9.3366 9.3366 9.6164 9.6164 9.7486 9.7486 10.2081 10.2081 10.4214 10.4214 10.9040 10.9040 11.9301 11.9301 12.7417 12.7417 13.1204 13.1204 14.6131 14.6131 15.3878 15.3878 15.5333 15.5333 16.1648 16.1648 17.6914 17.6914 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 0.0000 0.0000 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 0.2000-0.3768 ( 5282 PWs) bands (ev): -72.0442 -72.0442 -72.0372 -72.0372 -40.8985 -40.8985 -40.8750 -40.8750 -36.5802 -36.5802 -36.5537 -36.5537 -36.2715 -36.2715 -36.2360 -36.2360 -15.1241 -15.1241 -1.8809 -1.8809 -0.4512 -0.4512 0.0585 0.0585 0.4134 0.4134 2.9360 2.9360 7.5669 7.5669 7.6070 7.6070 7.7078 7.7078 7.8751 7.8751 8.0661 8.0661 9.1237 9.1237 9.5790 9.5790 9.6391 9.6391 9.7404 9.7404 10.2323 10.2323 10.4343 10.4343 11.7689 11.7689 11.9242 11.9242 12.0323 12.0323 12.5249 12.5249 13.7407 13.7407 15.6273 15.6273 15.8349 15.8349 16.3569 16.3569 16.8049 16.8049 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 0.7500 0.7500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5275 PWs) bands (ev): -72.0421 -72.0421 -72.0394 -72.0394 -40.8921 -40.8921 -40.8817 -40.8817 -36.5841 -36.5841 -36.5490 -36.5490 -36.2718 -36.2718 -36.2374 -36.2374 -15.1088 -15.1088 -1.9440 -1.9440 -0.4723 -0.4723 0.1723 0.1723 0.5607 0.5607 3.1671 3.1671 6.5274 6.5274 6.9541 6.9541 7.7052 7.7052 7.9986 7.9986 9.0804 9.0804 9.1466 9.1466 9.3617 9.3617 9.5975 9.5975 9.8200 9.8200 9.9289 9.9289 10.2415 10.2415 10.5131 10.5131 11.6472 11.6472 11.9674 11.9674 13.3129 13.3129 14.1192 14.1192 15.9040 15.9040 16.3962 16.3962 16.5103 16.5103 17.2776 17.2776 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 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 0.4000 0.1884 ( 5285 PWs) bands (ev): -72.0421 -72.0421 -72.0394 -72.0394 -40.8921 -40.8921 -40.8817 -40.8817 -36.5841 -36.5841 -36.5490 -36.5490 -36.2718 -36.2718 -36.2374 -36.2374 -15.1085 -15.1085 -1.9308 -1.9308 -0.3669 -0.3669 0.1457 0.1457 0.4498 0.4498 2.9995 2.9995 6.5957 6.5957 7.2485 7.2485 7.8032 7.8032 8.0065 8.0065 8.8170 8.8170 9.2039 9.2039 9.3605 9.3605 9.5714 9.5714 9.9179 9.9179 9.9925 9.9925 10.2540 10.2540 10.7853 10.7853 11.4106 11.4106 11.9878 11.9878 12.8957 12.8957 14.5727 14.5727 15.4433 15.4433 16.4240 16.4240 16.6228 16.6228 17.0254 17.0254 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 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 0.4000-0.3768 ( 5290 PWs) bands (ev): -72.0420 -72.0420 -72.0394 -72.0394 -40.8921 -40.8921 -40.8817 -40.8817 -36.5841 -36.5841 -36.5490 -36.5490 -36.2718 -36.2718 -36.2374 -36.2374 -15.1082 -15.1082 -1.9179 -1.9179 -0.1751 -0.1751 0.0436 0.0436 0.3242 0.3242 2.8610 2.8610 6.6582 6.6582 7.3832 7.3832 7.9370 7.9370 8.2456 8.2456 8.5078 8.5078 9.2525 9.2525 9.3349 9.3349 9.5141 9.5141 9.9653 9.9653 10.1386 10.1386 10.3336 10.3336 10.9103 10.9103 11.6135 11.6135 12.0102 12.0102 12.1491 12.1491 14.7870 14.7870 15.1548 15.1548 16.2747 16.2747 16.3198 16.3198 17.3549 17.3549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5274 PWs) bands (ev): -72.0412 -72.0412 -72.0402 -72.0402 -40.8918 -40.8918 -40.8825 -40.8825 -36.5947 -36.5947 -36.5387 -36.5387 -36.2810 -36.2810 -36.2283 -36.2283 -15.0929 -15.0929 -1.9497 -1.9497 -0.2417 -0.2417 0.0918 0.0918 0.5324 0.5324 2.9977 2.9977 6.2776 6.2776 6.4497 6.4497 7.6335 7.6335 8.8947 8.8947 9.2329 9.2329 9.2731 9.2731 9.4129 9.4129 9.5289 9.5289 9.7046 9.7046 9.8693 9.8693 10.3099 10.3099 10.9647 10.9647 10.9659 10.9659 11.5399 11.5399 12.2726 12.2726 13.3805 13.3805 16.5882 16.5882 17.2374 17.2374 17.3709 17.3709 18.1573 18.1573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1884 ( 5283 PWs) bands (ev): -72.0412 -72.0412 -72.0402 -72.0402 -40.8918 -40.8918 -40.8826 -40.8826 -36.5947 -36.5947 -36.5387 -36.5387 -36.2810 -36.2810 -36.2283 -36.2283 -15.0929 -15.0929 -1.9415 -1.9415 -0.1826 -0.1826 0.1016 0.1016 0.5521 0.5521 2.7097 2.7097 6.2815 6.2815 6.3860 6.3860 8.1097 8.1097 8.8813 8.8813 9.0535 9.0535 9.2046 9.2046 9.3372 9.3372 9.4153 9.4153 9.7741 9.7741 10.0607 10.0607 10.4210 10.4210 11.0501 11.0501 11.2257 11.2257 11.3670 11.3670 12.2226 12.2226 13.6035 13.6035 15.9778 15.9778 17.1334 17.1334 17.5590 17.5590 18.0121 18.0121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.3768 ( 5310 PWs) bands (ev): -72.0412 -72.0412 -72.0402 -72.0402 -40.8918 -40.8918 -40.8826 -40.8826 -36.5947 -36.5947 -36.5387 -36.5387 -36.2810 -36.2810 -36.2283 -36.2283 -15.0929 -15.0929 -1.9332 -1.9332 -0.1180 -0.1180 0.1111 0.1111 0.5759 0.5759 2.4458 2.4458 6.2174 6.2174 6.3459 6.3459 8.6903 8.6903 8.7416 8.7416 9.0521 9.0521 9.1594 9.1594 9.2673 9.2673 9.3761 9.3761 9.7764 9.7764 10.4663 10.4663 10.6071 10.6071 10.7129 10.7129 11.1794 11.1794 11.4152 11.4152 12.1573 12.1573 14.0305 14.0305 15.0472 15.0472 17.2240 17.2240 17.9760 17.9760 18.0793 18.0793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5398 ev ! total energy = -610.14755902 Ry Harris-Foulkes estimate = -610.14755902 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -360.69544067 Ry hartree contribution = 206.04598664 Ry xc contribution = -91.02661403 Ry ewald contribution = -364.47144592 Ry smearing contrib. (-TS) = -0.00004503 Ry convergence has been achieved in 9 iterations Writing output data file BaxPPdx2.save init_run : 1.28s CPU 1.41s WALL ( 1 calls) electrons : 33.22s CPU 35.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.71s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 26.32s CPU 26.69s WALL ( 10 calls) sum_band : 5.16s CPU 6.20s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 1.76s CPU 2.82s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 378 calls) cegterg : 24.92s CPU 25.22s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.99s CPU 1.00s WALL ( 180 calls) addusdens : 1.14s CPU 2.14s WALL ( 10 calls) Called by *egterg: h_psi : 14.67s CPU 14.81s WALL ( 826 calls) s_psi : 1.47s CPU 1.45s WALL ( 826 calls) g_psi : 0.03s CPU 0.04s WALL ( 628 calls) cdiaghg : 6.71s CPU 6.76s WALL ( 790 calls) cegterg:over : 0.93s CPU 0.94s WALL ( 628 calls) cegterg:upda : 0.71s CPU 0.79s WALL ( 628 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 180 calls) cdiaghg:chol : 0.41s CPU 0.40s WALL ( 790 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 790 calls) cdiaghg:para : 0.31s CPU 0.44s WALL ( 1580 calls) Called by h_psi: h_psi:vloc : 11.91s CPU 12.13s WALL ( 826 calls) h_psi:vnl : 2.68s CPU 2.63s WALL ( 826 calls) add_vuspsi : 1.44s CPU 1.41s WALL ( 826 calls) General routines calbec : 1.65s CPU 1.63s WALL ( 1006 calls) fft : 0.24s CPU 0.24s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 12.71s CPU 13.01s WALL ( 158448 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 5.24s CPU 5.18s WALL ( 158832 calls) PWSCF : 38.46s CPU 41.90s WALL This run was terminated on: 14: 0: 6 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=