Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 9:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 51 14 1929 1929 274 Max 52 52 15 1934 1934 280 Sum 3705 3705 1009 139001 139001 20005 bravais-lattice index = 14 lattice parameter (alat) = 12.0602 a.u. unit-cell volume = 1437.7879 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.060231 celldm(2)= 1.000000 celldm(3)= 0.819649 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 0.819649 ) 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 1.220034 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 Hf 12.00 178.49000 Hf( 1.00) Co 17.00 58.93320 Co( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4098245 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4098245 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4098245 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4098245 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4098245 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4098245 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4098245 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4098245 ) 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2440069), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4880138), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2440069), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4880138), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2440069), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4880138), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2440069), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4880138), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2440069), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4880138), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2440069), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4880138), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 139001 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 492, 168) NL pseudopotentials 1.53 Mb ( 246, 408) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1934) G-vector shells 0.01 Mb ( 982) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 492, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.09 Mb ( 408, 2, 168) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 139.98460, renormalised to 140.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 75.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 1.4 total cpu time spent up to now is 39.4 secs total energy = -1591.57764805 Ry Harris-Foulkes estimate = -1592.41259352 Ry estimated scf accuracy < 1.12044702 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 5.3 total cpu time spent up to now is 64.9 secs total energy = -1588.60278323 Ry Harris-Foulkes estimate = -1593.69125449 Ry estimated scf accuracy < 49.63294878 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 4.6 total cpu time spent up to now is 87.1 secs total energy = -1591.73997611 Ry Harris-Foulkes estimate = -1592.56655312 Ry estimated scf accuracy < 5.16367496 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-04, avg # of iterations = 2.4 total cpu time spent up to now is 102.8 secs total energy = -1592.01898812 Ry Harris-Foulkes estimate = -1592.10388680 Ry estimated scf accuracy < 0.67264385 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 116.7 secs total energy = -1592.03233485 Ry Harris-Foulkes estimate = -1592.05875695 Ry estimated scf accuracy < 0.36648109 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.3 secs total energy = -1592.03131321 Ry Harris-Foulkes estimate = -1592.04027802 Ry estimated scf accuracy < 0.12197767 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-05, avg # of iterations = 1.4 total cpu time spent up to now is 142.2 secs total energy = -1592.03299471 Ry Harris-Foulkes estimate = -1592.03458028 Ry estimated scf accuracy < 0.01799275 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 5.1 total cpu time spent up to now is 160.3 secs total energy = -1592.03453403 Ry Harris-Foulkes estimate = -1592.03455594 Ry estimated scf accuracy < 0.00006944 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 6.1 total cpu time spent up to now is 184.0 secs total energy = -1592.03461810 Ry Harris-Foulkes estimate = -1592.03462040 Ry estimated scf accuracy < 0.00000595 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 3.2 total cpu time spent up to now is 200.9 secs total energy = -1592.03461782 Ry Harris-Foulkes estimate = -1592.03462079 Ry estimated scf accuracy < 0.00002855 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-09, avg # of iterations = 2.2 total cpu time spent up to now is 215.0 secs total energy = -1592.03461927 Ry Harris-Foulkes estimate = -1592.03461927 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-12, avg # of iterations = 5.0 total cpu time spent up to now is 240.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17337 PWs) bands (ev): -75.9385 -75.9385 -75.9287 -75.9287 -45.7411 -45.7411 -45.7029 -45.7029 -45.6946 -45.6946 -45.6945 -45.6945 -45.6913 -45.6913 -45.6881 -45.6881 -45.6614 -45.6614 -45.6614 -45.6614 -41.6229 -41.6229 -41.5918 -41.5918 -39.9179 -39.9179 -39.8671 -39.8671 -39.8558 -39.8558 -39.8409 -39.8409 -20.1274 -20.1274 -20.1266 -20.1266 -20.0649 -20.0649 -20.0505 -20.0505 -20.0378 -20.0378 -20.0359 -20.0359 -20.0317 -20.0317 -19.8827 -19.8827 -12.6385 -12.6385 -12.6380 -12.6380 -12.5956 -12.5956 -12.5144 -12.5144 -12.5053 -12.5053 -12.4532 -12.4532 -12.4448 -12.4448 -12.4175 -12.4175 -12.3835 -12.3835 -12.3768 -12.3768 -12.3333 -12.3333 -12.1651 -12.1651 -12.1296 -12.1296 -12.1231 -12.1231 -11.9942 -11.9942 -11.9433 -11.9433 2.6507 2.6507 6.1728 6.1728 8.6411 8.6411 9.5625 9.5625 9.7551 9.7551 9.9075 9.9075 12.1037 12.1037 12.1056 12.1056 12.4099 12.4099 12.6217 12.6217 12.9350 12.9350 13.0128 13.0128 13.1266 13.1266 13.3432 13.3432 13.4581 13.4581 13.4837 13.4837 13.7082 13.7082 13.7788 13.7788 13.8849 13.8849 14.4270 14.4270 14.4431 14.4431 14.5833 14.5833 14.6640 14.6640 14.6685 14.6685 15.0744 15.0744 15.0775 15.0775 15.1340 15.1340 15.1731 15.1731 15.5143 15.5143 15.5415 15.5415 16.0046 16.0046 16.2305 16.2305 16.2460 16.2460 16.2930 16.2930 16.3512 16.3512 16.9930 16.9930 17.3442 17.3442 17.5858 17.5858 17.7003 17.7003 17.9857 17.9857 18.1186 18.1186 18.2565 18.2565 18.3124 18.3124 18.3504 18.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2440 ( 17340 PWs) bands (ev): -75.9382 -75.9382 -75.9291 -75.9291 -45.7360 -45.7360 -45.7018 -45.7018 -45.6931 -45.6931 -45.6924 -45.6924 -45.6914 -45.6914 -45.6913 -45.6913 -45.6646 -45.6646 -45.6645 -45.6645 -41.6196 -41.6196 -41.5948 -41.5948 -39.9107 -39.9107 -39.8661 -39.8661 -39.8567 -39.8567 -39.8487 -39.8487 -20.1188 -20.1188 -20.1180 -20.1180 -20.0501 -20.0501 -20.0481 -20.0481 -20.0453 -20.0453 -20.0412 -20.0412 -20.0378 -20.0378 -19.8998 -19.8998 -12.6368 -12.6368 -12.6146 -12.6146 -12.5897 -12.5897 -12.5684 -12.5684 -12.5115 -12.5115 -12.4794 -12.4794 -12.4291 -12.4291 -12.3978 -12.3978 -12.3655 -12.3655 -12.3440 -12.3440 -12.3042 -12.3042 -12.1656 -12.1656 -12.1501 -12.1501 -12.0970 -12.0970 -12.0018 -12.0018 -12.0010 -12.0010 2.8473 2.8473 5.4246 5.4246 9.6216 9.6216 9.8352 9.8352 9.8988 9.8988 10.0295 10.0295 11.6761 11.6761 11.6861 11.6861 12.5578 12.5578 12.6285 12.6285 12.7892 12.7892 13.0289 13.0289 13.1440 13.1440 13.2369 13.2369 13.5372 13.5372 13.6612 13.6612 13.6906 13.6906 13.8039 13.8039 13.8963 13.8963 14.3829 14.3829 14.4919 14.4919 14.6402 14.6402 14.6800 14.6800 14.7777 14.7777 15.0265 15.0265 15.0897 15.0897 15.1344 15.1344 15.3011 15.3011 15.4152 15.4152 15.4404 15.4404 15.7436 15.7436 15.8324 15.8324 16.2808 16.2808 16.6292 16.6292 16.7016 16.7016 16.7312 16.7312 17.4774 17.4774 17.5476 17.5476 17.5900 17.5900 17.6343 17.6343 17.7342 17.7342 18.0169 18.0169 18.1427 18.1427 18.6910 18.6910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4880 ( 17428 PWs) bands (ev): -75.9360 -75.9360 -75.9325 -75.9325 -45.7228 -45.7228 -45.7065 -45.7065 -45.6989 -45.6989 -45.6953 -45.6953 -45.6832 -45.6832 -45.6831 -45.6831 -45.6729 -45.6729 -45.6728 -45.6728 -41.6119 -41.6119 -41.6024 -41.6024 -39.8920 -39.8920 -39.8683 -39.8683 -39.8634 -39.8634 -39.8597 -39.8597 -20.0964 -20.0964 -20.0950 -20.0950 -20.0687 -20.0687 -20.0659 -20.0659 -20.0472 -20.0472 -20.0428 -20.0428 -20.0012 -20.0012 -19.9449 -19.9449 -12.6409 -12.6409 -12.6242 -12.6242 -12.6041 -12.6041 -12.5681 -12.5681 -12.5016 -12.5016 -12.4881 -12.4881 -12.3981 -12.3981 -12.3723 -12.3723 -12.3463 -12.3463 -12.2969 -12.2969 -12.2476 -12.2476 -12.2139 -12.2139 -12.1514 -12.1514 -12.1204 -12.1204 -12.0593 -12.0593 -12.0240 -12.0240 3.4189 3.4189 4.3153 4.3153 10.3164 10.3164 10.3981 10.3981 10.5505 10.5505 10.9536 10.9536 10.9888 10.9888 11.0248 11.0248 12.4109 12.4109 12.4548 12.4548 12.5817 12.5817 13.2357 13.2357 13.4721 13.4721 13.5727 13.5727 13.5877 13.5877 13.6214 13.6214 13.8038 13.8038 13.8648 13.8648 13.9008 13.9008 14.0375 14.0375 14.3366 14.3366 14.4279 14.4279 14.6149 14.6149 14.7195 14.7195 14.7683 14.7683 14.8371 14.8371 14.9869 14.9869 15.1607 15.1607 15.4219 15.4219 15.4599 15.4599 15.6910 15.6910 15.7212 15.7212 16.2264 16.2264 16.3029 16.3029 16.6297 16.6297 17.0540 17.0540 17.2785 17.2785 17.4371 17.4371 17.6475 17.6475 17.7294 17.7294 17.7837 17.7837 17.9209 17.9209 17.9678 17.9678 18.3723 18.3723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1006 0.1006 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 17338 PWs) bands (ev): -75.9392 -75.9392 -75.9282 -75.9282 -45.7369 -45.7369 -45.7096 -45.7096 -45.7027 -45.7027 -45.6984 -45.6984 -45.6815 -45.6815 -45.6787 -45.6787 -45.6643 -45.6643 -45.6631 -45.6631 -41.6227 -41.6227 -41.5920 -41.5920 -39.9178 -39.9178 -39.8673 -39.8673 -39.8556 -39.8556 -39.8410 -39.8410 -20.1230 -20.1230 -20.1191 -20.1191 -20.0835 -20.0835 -20.0765 -20.0765 -20.0348 -20.0348 -20.0325 -20.0325 -19.9902 -19.9902 -19.8977 -19.8977 -12.6307 -12.6307 -12.6204 -12.6204 -12.6044 -12.6044 -12.5517 -12.5517 -12.5099 -12.5099 -12.4871 -12.4871 -12.4178 -12.4178 -12.4080 -12.4080 -12.3791 -12.3791 -12.3303 -12.3303 -12.3087 -12.3087 -12.1887 -12.1887 -12.1424 -12.1424 -12.0880 -12.0880 -12.0275 -12.0275 -11.9657 -11.9657 2.6908 2.6908 6.1784 6.1784 8.6890 8.6890 8.9421 8.9421 9.9431 9.9431 10.5729 10.5729 11.9864 11.9864 12.0225 12.0225 12.1286 12.1286 12.7633 12.7633 12.9025 12.9025 12.9811 12.9811 13.1101 13.1101 13.2588 13.2588 13.3167 13.3167 13.3559 13.3559 13.5727 13.5727 13.8118 13.8118 13.9185 13.9185 14.1481 14.1481 14.5734 14.5734 14.6160 14.6160 14.7063 14.7063 14.9854 14.9854 15.0718 15.0718 15.1431 15.1431 15.2410 15.2410 15.3027 15.3027 15.4411 15.4411 15.4735 15.4735 15.6859 15.6859 16.0310 16.0310 16.1635 16.1635 16.3909 16.3909 16.9422 16.9422 16.9987 16.9987 17.4123 17.4123 17.5619 17.5619 17.6653 17.6653 17.8224 17.8224 18.0346 18.0346 18.1309 18.1309 18.5280 18.5280 18.7660 18.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1395 0.1395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2440 ( 17354 PWs) bands (ev): -75.9384 -75.9384 -75.9292 -75.9292 -45.7321 -45.7321 -45.7069 -45.7069 -45.7017 -45.7017 -45.6981 -45.6981 -45.6838 -45.6838 -45.6793 -45.6793 -45.6673 -45.6673 -45.6660 -45.6660 -41.6196 -41.6196 -41.5949 -41.5949 -39.9107 -39.9107 -39.8662 -39.8662 -39.8567 -39.8567 -39.8487 -39.8487 -20.1154 -20.1154 -20.1104 -20.1104 -20.0824 -20.0824 -20.0655 -20.0655 -20.0367 -20.0367 -20.0350 -20.0350 -19.9997 -19.9997 -19.9138 -19.9138 -12.6310 -12.6310 -12.6085 -12.6085 -12.5936 -12.5936 -12.5725 -12.5725 -12.5241 -12.5241 -12.5011 -12.5011 -12.4094 -12.4094 -12.3792 -12.3792 -12.3508 -12.3508 -12.3268 -12.3268 -12.2921 -12.2921 -12.1921 -12.1921 -12.1402 -12.1402 -12.0875 -12.0875 -12.0538 -12.0538 -11.9977 -11.9977 2.8812 2.8812 5.4276 5.4276 9.1907 9.1907 9.6996 9.6996 10.0468 10.0468 10.7652 10.7652 11.5629 11.5629 11.6938 11.6938 12.2990 12.2990 12.6060 12.6060 12.8641 12.8641 12.8796 12.8796 13.2092 13.2092 13.3321 13.3321 13.3867 13.3867 13.4852 13.4852 13.6631 13.6631 13.7717 13.7717 13.9520 13.9520 14.3026 14.3026 14.4833 14.4833 14.6079 14.6079 14.7274 14.7274 14.7590 14.7590 14.9967 14.9967 15.0563 15.0563 15.1095 15.1095 15.3721 15.3721 15.4422 15.4422 15.4776 15.4776 15.7114 15.7114 15.7882 15.7882 16.3500 16.3500 16.4176 16.4176 16.4856 16.4856 16.8994 16.8994 17.2046 17.2046 17.3696 17.3696 17.5947 17.5947 17.9739 17.9739 18.3340 18.3340 18.4106 18.4106 18.4803 18.4803 18.6581 18.6581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0243 0.0243 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4880 ( 17381 PWs) bands (ev): -75.9358 -75.9358 -75.9322 -75.9322 -45.7198 -45.7198 -45.7054 -45.7054 -45.7017 -45.7017 -45.7000 -45.7000 -45.6816 -45.6816 -45.6793 -45.6793 -45.6743 -45.6743 -45.6733 -45.6733 -41.6117 -41.6117 -41.6024 -41.6024 -39.8919 -39.8919 -39.8683 -39.8683 -39.8633 -39.8633 -39.8597 -39.8597 -20.0954 -20.0954 -20.0915 -20.0915 -20.0816 -20.0816 -20.0713 -20.0713 -20.0369 -20.0369 -20.0218 -20.0218 -20.0073 -20.0073 -19.9561 -19.9561 -12.6418 -12.6418 -12.6306 -12.6306 -12.5993 -12.5993 -12.5584 -12.5584 -12.5097 -12.5097 -12.4780 -12.4780 -12.3862 -12.3862 -12.3654 -12.3654 -12.3299 -12.3299 -12.3001 -12.3001 -12.2568 -12.2568 -12.2270 -12.2270 -12.1397 -12.1397 -12.1234 -12.1234 -12.0755 -12.0755 -12.0385 -12.0385 3.4387 3.4387 4.3223 4.3223 9.8740 9.8740 10.3641 10.3641 10.7713 10.7713 10.8892 10.8892 11.2857 11.2857 11.4473 11.4473 12.3268 12.3268 12.4574 12.4574 12.5874 12.5874 13.2408 13.2408 13.3973 13.3973 13.4969 13.4969 13.5575 13.5575 13.6066 13.6066 13.7123 13.7123 13.8812 13.8812 13.9160 13.9160 13.9894 13.9894 14.1840 14.1840 14.2658 14.2658 14.5013 14.5013 14.6105 14.6105 14.8040 14.8040 14.9463 14.9463 15.0193 15.0193 15.0491 15.0491 15.1433 15.1433 15.3948 15.3948 15.6605 15.6605 16.0077 16.0077 16.0876 16.0876 16.2814 16.2814 16.7327 16.7327 16.8886 16.8886 17.1314 17.1314 17.2216 17.2216 17.3291 17.3291 17.7238 17.7238 17.9737 17.9737 18.5044 18.5044 18.6285 18.6285 18.9585 18.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5123 0.5123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 17362 PWs) bands (ev): -75.9390 -75.9390 -75.9287 -75.9287 -45.7259 -45.7259 -45.7250 -45.7250 -45.7016 -45.7016 -45.7016 -45.7016 -45.6720 -45.6720 -45.6718 -45.6718 -45.6688 -45.6688 -45.6687 -45.6687 -41.6228 -41.6228 -41.5920 -41.5920 -39.9179 -39.9179 -39.8672 -39.8672 -39.8558 -39.8558 -39.8410 -39.8410 -20.1096 -20.1096 -20.1093 -20.1093 -20.0997 -20.0997 -20.0986 -20.0986 -20.0325 -20.0325 -20.0319 -20.0319 -19.9382 -19.9382 -19.9374 -19.9374 -12.6174 -12.6174 -12.6079 -12.6079 -12.5908 -12.5908 -12.5895 -12.5895 -12.5194 -12.5194 -12.5165 -12.5165 -12.4175 -12.4175 -12.4137 -12.4137 -12.3180 -12.3180 -12.3069 -12.3069 -12.2587 -12.2587 -12.2486 -12.2486 -12.1171 -12.1171 -12.1042 -12.1042 -12.0238 -12.0238 -12.0143 -12.0143 2.7317 2.7317 6.1840 6.1840 8.6518 8.6518 8.7380 8.7380 10.0798 10.0798 11.1525 11.1525 11.5071 11.5071 11.9198 11.9198 12.1395 12.1395 12.5868 12.5868 12.9760 12.9760 13.0188 13.0188 13.1515 13.1515 13.2003 13.2003 13.2034 13.2034 13.3645 13.3645 13.4006 13.4006 13.8427 13.8427 13.9542 13.9542 14.0238 14.0238 14.3440 14.3440 14.4509 14.4509 14.9634 14.9634 15.0199 15.0199 15.0541 15.0541 15.1620 15.1620 15.3775 15.3775 15.5118 15.5118 15.5765 15.5765 15.5822 15.5822 15.8090 15.8090 15.9911 15.9911 16.0498 16.0498 16.4236 16.4236 16.7524 16.7524 16.9946 16.9946 17.2978 17.2978 17.4901 17.4901 17.5556 17.5556 17.8362 17.8362 18.0940 18.0940 18.4568 18.4568 18.6026 18.6026 18.7921 18.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2440 ( 17368 PWs) bands (ev): -75.9384 -75.9384 -75.9295 -75.9295 -45.7219 -45.7219 -45.7211 -45.7211 -45.7009 -45.7009 -45.7009 -45.7009 -45.6746 -45.6746 -45.6745 -45.6745 -45.6707 -45.6707 -45.6706 -45.6706 -41.6197 -41.6197 -41.5949 -41.5949 -39.9107 -39.9107 -39.8662 -39.8662 -39.8568 -39.8568 -39.8487 -39.8487 -20.1050 -20.1050 -20.1041 -20.1041 -20.0909 -20.0909 -20.0890 -20.0890 -20.0342 -20.0342 -20.0333 -20.0333 -19.9521 -19.9521 -19.9503 -19.9503 -12.6291 -12.6291 -12.6095 -12.6095 -12.5731 -12.5731 -12.5679 -12.5679 -12.5449 -12.5449 -12.5344 -12.5344 -12.3918 -12.3918 -12.3620 -12.3620 -12.3333 -12.3333 -12.3101 -12.3101 -12.2453 -12.2453 -12.2361 -12.2361 -12.1365 -12.1365 -12.1178 -12.1178 -12.0498 -12.0498 -12.0222 -12.0222 2.9157 2.9157 5.4304 5.4304 8.9222 8.9222 9.7830 9.7830 10.1406 10.1406 11.3501 11.3501 11.3994 11.3994 11.7186 11.7186 11.9889 11.9889 12.5405 12.5405 12.5890 12.5890 13.1279 13.1279 13.2311 13.2311 13.2598 13.2598 13.2744 13.2744 13.4050 13.4050 13.7336 13.7336 13.8442 13.8442 13.9127 13.9127 14.0086 14.0086 14.4405 14.4405 14.5920 14.5920 14.7489 14.7489 14.8656 14.8656 14.9566 14.9566 15.0976 15.0976 15.1422 15.1422 15.2756 15.2756 15.4583 15.4583 15.4915 15.4915 15.9027 15.9027 15.9692 15.9692 16.0179 16.0179 16.3511 16.3511 16.6842 16.6842 16.7225 16.7225 17.1378 17.1378 17.2925 17.2925 17.5104 17.5104 18.0839 18.0839 18.2964 18.2964 18.5001 18.5001 18.6174 18.6174 18.7737 18.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4880 ( 17378 PWs) bands (ev): -75.9355 -75.9355 -75.9324 -75.9324 -45.7121 -45.7121 -45.7116 -45.7116 -45.7028 -45.7028 -45.7027 -45.7027 -45.6780 -45.6780 -45.6778 -45.6778 -45.6753 -45.6753 -45.6752 -45.6752 -41.6118 -41.6118 -41.6023 -41.6023 -39.8920 -39.8920 -39.8682 -39.8682 -39.8632 -39.8632 -39.8597 -39.8597 -20.0929 -20.0929 -20.0912 -20.0912 -20.0824 -20.0824 -20.0802 -20.0802 -20.0231 -20.0231 -20.0211 -20.0211 -19.9866 -19.9866 -19.9841 -19.9841 -12.6379 -12.6379 -12.6279 -12.6279 -12.5977 -12.5977 -12.5870 -12.5870 -12.4820 -12.4820 -12.4569 -12.4569 -12.3922 -12.3922 -12.3549 -12.3549 -12.3257 -12.3257 -12.2944 -12.2944 -12.2628 -12.2628 -12.2429 -12.2429 -12.1376 -12.1376 -12.1141 -12.1141 -12.0894 -12.0894 -12.0605 -12.0605 3.4586 3.4586 4.3292 4.3292 9.6839 9.6839 10.3668 10.3668 10.7679 10.7679 10.8242 10.8242 11.6807 11.6807 11.9514 11.9514 12.1598 12.1598 12.2934 12.2934 12.5132 12.5132 13.3655 13.3655 13.3822 13.3822 13.4724 13.4724 13.4921 13.4921 13.5772 13.5772 13.5951 13.5951 13.7952 13.7952 13.8179 13.8179 13.9820 13.9820 14.0597 14.0597 14.0828 14.0828 14.5685 14.5685 14.6578 14.6578 14.7912 14.7912 14.8287 14.8287 14.8901 14.8901 15.0933 15.0933 15.1484 15.1484 15.3793 15.3793 15.6617 15.6617 16.0883 16.0883 16.2940 16.2940 16.4042 16.4042 16.4340 16.4340 16.5135 16.5135 16.7212 16.7212 16.8484 16.8484 17.9520 17.9520 18.0526 18.0526 18.1663 18.1663 18.7901 18.7901 18.9865 18.9865 19.0502 19.0502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4894 0.4894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 17376 PWs) bands (ev): -75.9394 -75.9394 -75.9285 -75.9285 -45.7337 -45.7337 -45.7158 -45.7158 -45.7019 -45.7019 -45.6943 -45.6943 -45.6876 -45.6876 -45.6703 -45.6703 -45.6702 -45.6702 -45.6615 -45.6615 -41.6228 -41.6228 -41.5921 -41.5921 -39.9179 -39.9179 -39.8673 -39.8673 -39.8557 -39.8557 -39.8411 -39.8411 -20.1272 -20.1272 -20.1049 -20.1049 -20.1044 -20.1044 -20.0669 -20.0669 -20.0339 -20.0339 -20.0331 -20.0331 -19.9764 -19.9764 -19.9104 -19.9104 -12.6211 -12.6211 -12.6174 -12.6174 -12.5997 -12.5997 -12.5771 -12.5771 -12.4925 -12.4925 -12.4912 -12.4912 -12.4234 -12.4234 -12.3988 -12.3988 -12.3537 -12.3537 -12.3242 -12.3242 -12.3099 -12.3099 -12.2031 -12.2031 -12.1523 -12.1523 -12.0735 -12.0735 -12.0562 -12.0562 -11.9700 -11.9700 2.7252 2.7252 6.1824 6.1824 8.7286 8.7286 8.9888 8.9888 9.5212 9.5212 11.1017 11.1017 11.8306 11.8306 12.0146 12.0146 12.1369 12.1369 12.6417 12.6417 12.7791 12.7791 13.0156 13.0156 13.0947 13.0947 13.1841 13.1841 13.2397 13.2397 13.2512 13.2512 13.6394 13.6394 13.8562 13.8562 13.9374 13.9374 14.1314 14.1314 14.3191 14.3191 14.6008 14.6008 14.7980 14.7980 14.9391 14.9391 15.1124 15.1124 15.1510 15.1510 15.2804 15.2804 15.4084 15.4084 15.5652 15.5652 15.6309 15.6309 15.7446 15.7446 15.9561 15.9561 16.0101 16.0101 16.5180 16.5180 16.9695 16.9695 17.0316 17.0316 17.3272 17.3272 17.3641 17.3641 17.6895 17.6895 17.8977 17.8977 18.0780 18.0780 18.2141 18.2141 18.3833 18.3833 18.8157 18.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9021 0.9021 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2440 ( 17390 PWs) bands (ev): -75.9386 -75.9386 -75.9295 -75.9295 -45.7292 -45.7292 -45.7129 -45.7129 -45.7010 -45.7010 -45.6916 -45.6916 -45.6912 -45.6912 -45.6726 -45.6726 -45.6723 -45.6723 -45.6646 -45.6646 -41.6197 -41.6197 -41.5950 -41.5950 -39.9108 -39.9108 -39.8662 -39.8662 -39.8568 -39.8568 -39.8487 -39.8487 -20.1184 -20.1184 -20.0997 -20.0997 -20.0968 -20.0968 -20.0537 -20.0537 -20.0424 -20.0424 -20.0359 -20.0359 -19.9863 -19.9863 -19.9257 -19.9257 -12.6206 -12.6206 -12.6111 -12.6111 -12.6004 -12.6004 -12.5694 -12.5694 -12.5113 -12.5113 -12.4996 -12.4996 -12.4048 -12.4048 -12.3809 -12.3809 -12.3486 -12.3486 -12.3169 -12.3169 -12.2885 -12.2885 -12.2125 -12.2125 -12.1406 -12.1406 -12.0944 -12.0944 -12.0687 -12.0687 -11.9955 -11.9955 2.9102 2.9102 5.4296 5.4296 9.2301 9.2301 9.6880 9.6880 9.7690 9.7690 11.1919 11.1919 11.5223 11.5223 11.6620 11.6620 12.4164 12.4164 12.5317 12.5317 12.7687 12.7687 12.7858 12.7858 13.1852 13.1852 13.2402 13.2402 13.3264 13.3264 13.3987 13.3987 13.7374 13.7374 13.8066 13.8066 13.9501 13.9501 14.2992 14.2992 14.3699 14.3699 14.5711 14.5711 14.6157 14.6157 14.8243 14.8243 14.9565 14.9565 15.0267 15.0267 15.1631 15.1631 15.3489 15.3489 15.3790 15.3790 15.5317 15.5317 15.8445 15.8445 15.9941 15.9941 16.0434 16.0434 16.4883 16.4883 16.7107 16.7107 16.8101 16.8101 17.0621 17.0621 17.3365 17.3365 17.5854 17.5854 18.0752 18.0752 18.3284 18.3284 18.4072 18.4072 18.6224 18.6224 18.6871 18.6871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.4880 ( 17366 PWs) bands (ev): -75.9356 -75.9356 -75.9322 -75.9322 -45.7175 -45.7175 -45.7070 -45.7070 -45.7017 -45.7017 -45.7005 -45.7005 -45.6830 -45.6830 -45.6767 -45.6767 -45.6762 -45.6762 -45.6728 -45.6728 -41.6118 -41.6118 -41.6023 -41.6023 -39.8919 -39.8919 -39.8682 -39.8682 -39.8633 -39.8633 -39.8597 -39.8597 -20.0954 -20.0954 -20.0895 -20.0895 -20.0853 -20.0853 -20.0663 -20.0663 -20.0337 -20.0337 -20.0192 -20.0192 -20.0069 -20.0069 -19.9654 -19.9654 -12.6398 -12.6398 -12.6224 -12.6224 -12.5870 -12.5870 -12.5445 -12.5445 -12.5154 -12.5154 -12.4867 -12.4867 -12.3956 -12.3956 -12.3491 -12.3491 -12.3273 -12.3273 -12.3133 -12.3133 -12.2639 -12.2639 -12.2366 -12.2366 -12.1338 -12.1338 -12.1202 -12.1202 -12.0833 -12.0833 -12.0445 -12.0445 3.4552 3.4552 4.3277 4.3277 9.8933 9.8933 10.1899 10.1899 10.7726 10.7726 10.8596 10.8596 11.5176 11.5176 11.6024 11.6024 12.0900 12.0900 12.6624 12.6624 12.8437 12.8437 13.1006 13.1006 13.3692 13.3692 13.4209 13.4209 13.5028 13.5028 13.5635 13.5635 13.7006 13.7006 13.7942 13.7942 13.8884 13.8884 13.9023 13.9023 14.1999 14.1999 14.2982 14.2982 14.3128 14.3128 14.4207 14.4207 14.6609 14.6609 14.8233 14.8233 15.1535 15.1535 15.2360 15.2360 15.3710 15.3710 15.4411 15.4411 15.6295 15.6295 15.9275 15.9275 16.2606 16.2606 16.3991 16.3991 16.5005 16.5005 16.7601 16.7601 16.9154 16.9154 16.9685 16.9685 17.5293 17.5293 17.8284 17.8284 18.1900 18.1900 18.5330 18.5330 18.8480 18.8480 18.9263 18.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9113 0.9113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 17350 PWs) bands (ev): -75.9393 -75.9393 -75.9283 -75.9283 -45.7257 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14.5142 14.5142 14.7592 14.7592 14.8178 14.8178 15.1169 15.1169 15.1565 15.1565 15.3998 15.3998 15.4493 15.4493 15.5709 15.5709 15.6753 15.6753 15.8605 15.8605 16.0029 16.0029 16.2137 16.2137 16.5828 16.5828 16.8466 16.8466 16.9499 16.9499 17.0648 17.0648 17.2444 17.2444 17.7048 17.7048 17.9755 17.9755 18.0806 18.0806 18.2460 18.2460 18.7073 18.7073 18.9826 18.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.2618 0.2618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2440 ( 17374 PWs) bands (ev): -75.9382 -75.9382 -75.9297 -75.9297 -45.7219 -45.7219 -45.7215 -45.7215 -45.6981 -45.6981 -45.6979 -45.6979 -45.6815 -45.6815 -45.6813 -45.6813 -45.6666 -45.6666 -45.6666 -45.6666 -41.6197 -41.6197 -41.5949 -41.5949 -39.9108 -39.9108 -39.8662 -39.8662 -39.8569 -39.8569 -39.8486 -39.8486 -20.1143 -20.1143 -20.1132 -20.1132 -20.0751 -20.0751 -20.0729 -20.0729 -20.0368 -20.0368 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18.4768 18.6524 18.6524 18.8223 18.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4880 ( 17384 PWs) bands (ev): -75.9356 -75.9356 -75.9324 -75.9324 -45.7121 -45.7121 -45.7119 -45.7119 -45.7015 -45.7015 -45.7014 -45.7014 -45.6809 -45.6809 -45.6806 -45.6806 -45.6737 -45.6737 -45.6735 -45.6735 -41.6118 -41.6118 -41.6023 -41.6023 -39.8920 -39.8920 -39.8682 -39.8682 -39.8633 -39.8633 -39.8597 -39.8597 -20.0948 -20.0948 -20.0936 -20.0936 -20.0740 -20.0740 -20.0724 -20.0724 -20.0266 -20.0266 -20.0238 -20.0238 -19.9901 -19.9901 -19.9863 -19.9863 -12.6302 -12.6302 -12.6093 -12.6093 -12.5854 -12.5854 -12.5631 -12.5631 -12.4962 -12.4962 -12.4719 -12.4719 -12.4011 -12.4011 -12.3725 -12.3725 -12.3278 -12.3278 -12.3059 -12.3059 -12.2663 -12.2663 -12.2497 -12.2497 -12.1318 -12.1318 -12.1162 -12.1162 -12.0837 -12.0837 -12.0552 -12.0552 3.4718 3.4718 4.3330 4.3330 9.8329 9.8329 10.1887 10.1887 10.7962 10.7962 10.8422 10.8422 11.5727 11.5727 11.7988 11.7988 11.9068 11.9068 12.7260 12.7260 12.9339 12.9339 13.2562 13.2562 13.3448 13.3448 13.4137 13.4137 13.4406 13.4406 13.5033 13.5033 13.5529 13.5529 13.8372 13.8372 13.8924 13.8924 13.9852 13.9852 14.0376 14.0376 14.1445 14.1445 14.3394 14.3394 14.4324 14.4324 14.6116 14.6116 14.6616 14.6616 15.0640 15.0640 15.2602 15.2602 15.4010 15.4010 15.4804 15.4804 15.8729 15.8729 16.1707 16.1707 16.2189 16.2189 16.3474 16.3474 16.4640 16.4640 16.4919 16.4919 16.6425 16.6425 16.7796 16.7796 17.8072 17.8072 17.8488 17.8488 18.1406 18.1406 18.7477 18.7477 18.8170 18.8170 18.9741 18.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 17384 PWs) bands (ev): -75.9394 -75.9394 -75.9286 -75.9286 -45.7257 -45.7257 -45.7256 -45.7256 -45.6945 -45.6945 -45.6936 -45.6936 -45.6864 -45.6864 -45.6864 -45.6864 -45.6616 -45.6616 -45.6615 -45.6615 -41.6228 -41.6228 -41.5921 -41.5921 -39.9179 -39.9179 -39.8673 -39.8673 -39.8557 -39.8557 -39.8411 -39.8411 -20.1280 -20.1280 -20.1266 -20.1266 -20.0728 -20.0728 -20.0702 -20.0702 -20.0327 -20.0327 -20.0306 -20.0306 -19.9511 -19.9511 -19.9447 -19.9447 -12.6239 -12.6239 -12.6185 -12.6185 -12.5910 -12.5910 -12.5694 -12.5694 -12.4713 -12.4713 -12.4638 -12.4638 -12.4290 -12.4290 -12.3864 -12.3864 -12.3762 -12.3762 -12.3296 -12.3296 -12.2400 -12.2400 -12.2296 -12.2296 -12.1872 -12.1872 -12.1681 -12.1681 -12.0083 -12.0083 -11.9789 -11.9789 2.7896 2.7896 6.1890 6.1890 8.8100 8.8100 9.1532 9.1532 9.2901 9.2901 10.5256 10.5256 12.1556 12.1556 12.1572 12.1572 12.4543 12.4543 12.5251 12.5251 12.5534 12.5534 12.6782 12.6782 12.9511 12.9511 13.1318 13.1318 13.2303 13.2303 13.4177 13.4177 13.7589 13.7589 13.9412 13.9412 14.0317 14.0317 14.3996 14.3996 14.4080 14.4080 14.5343 14.5343 14.5680 14.5680 14.5757 14.5757 14.8786 14.8786 15.1257 15.1257 15.1346 15.1346 15.3007 15.3007 15.6627 15.6627 15.8100 15.8100 15.8987 15.8987 16.2248 16.2248 16.2401 16.2401 16.5978 16.5978 16.7317 16.7317 16.8968 16.8968 17.1021 17.1021 17.1526 17.1526 17.5058 17.5058 18.2216 18.2216 18.3706 18.3706 18.4765 18.4765 18.7294 18.7294 18.9000 18.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4728 0.4728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2440 ( 17396 PWs) bands (ev): -75.9382 -75.9382 -75.9300 -75.9300 -45.7219 -45.7219 -45.7218 -45.7218 -45.6914 -45.6914 -45.6906 -45.6906 -45.6902 -45.6902 -45.6902 -45.6902 -45.6646 -45.6646 -45.6646 -45.6646 -41.6198 -41.6198 -41.5949 -41.5949 -39.9109 -39.9109 -39.8662 -39.8662 -39.8569 -39.8569 -39.8486 -39.8486 -20.1192 -20.1192 -20.1176 -20.1176 -20.0614 -20.0614 -20.0585 -20.0585 -20.0420 -20.0420 -20.0400 -20.0400 -19.9629 -19.9629 -19.9569 -19.9569 -12.6202 -12.6202 -12.6161 -12.6161 -12.5895 -12.5895 -12.5438 -12.5438 -12.4854 -12.4854 -12.4831 -12.4831 -12.3983 -12.3983 -12.3782 -12.3782 -12.3774 -12.3774 -12.3218 -12.3218 -12.2683 -12.2683 -12.2484 -12.2484 -12.1598 -12.1598 -12.1551 -12.1551 -12.0283 -12.0283 -11.9969 -11.9969 2.9640 2.9640 5.4329 5.4329 9.3703 9.3703 9.4966 9.4966 9.8725 9.8725 10.6987 10.6987 11.6960 11.6960 11.7232 11.7232 12.5316 12.5316 12.6415 12.6415 12.8244 12.8244 12.8607 12.8607 12.8761 12.8761 13.1907 13.1907 13.2659 13.2659 13.3952 13.3952 13.8529 13.8529 13.9684 13.9684 14.0504 14.0504 14.3482 14.3482 14.3850 14.3850 14.3960 14.3960 14.5024 14.5024 14.5532 14.5532 14.6022 14.6022 15.0860 15.0860 15.0875 15.0875 15.2106 15.2106 15.6196 15.6196 15.6708 15.6708 15.7196 15.7196 16.2950 16.2950 16.3321 16.3321 16.4999 16.4999 16.6882 16.6882 16.7086 16.7086 17.0183 17.0183 17.0555 17.0555 17.2367 17.2367 18.0046 18.0046 18.4808 18.4808 18.5227 18.5227 18.7776 18.7776 18.9129 18.9129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9550 0.9550 0.3295 0.3295 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4880 ( 17412 PWs) bands (ev): -75.9359 -75.9359 -75.9325 -75.9325 -45.7122 -45.7122 -45.7121 -45.7121 -45.7000 -45.7000 -45.7000 -45.7000 -45.6831 -45.6831 -45.6826 -45.6826 -45.6729 -45.6729 -45.6727 -45.6727 -41.6118 -41.6118 -41.6024 -41.6024 -39.8920 -39.8920 -39.8683 -39.8683 -39.8633 -39.8633 -39.8598 -39.8598 -20.0958 -20.0958 -20.0941 -20.0941 -20.0664 -20.0664 -20.0645 -20.0645 -20.0312 -20.0312 -20.0273 -20.0273 -19.9936 -19.9936 -19.9886 -19.9886 -12.6059 -12.6059 -12.5914 -12.5914 -12.5881 -12.5881 -12.5409 -12.5409 -12.4850 -12.4850 -12.4834 -12.4834 -12.4277 -12.4277 -12.4149 -12.4149 -12.3254 -12.3254 -12.3047 -12.3047 -12.2689 -12.2689 -12.2583 -12.2583 -12.1269 -12.1269 -12.1186 -12.1186 -12.0788 -12.0788 -12.0504 -12.0504 3.4852 3.4852 4.3368 4.3368 9.9853 9.9853 10.0843 10.0843 10.8552 10.8552 10.9189 10.9189 11.1767 11.1767 11.7923 11.7923 11.8387 11.8387 13.0333 13.0333 13.2235 13.2235 13.2724 13.2724 13.3366 13.3366 13.3657 13.3657 13.3688 13.3688 13.4195 13.4195 13.4305 13.4305 13.8913 13.8913 13.9331 13.9331 14.0847 14.0847 14.1075 14.1075 14.1869 14.1869 14.2354 14.2354 14.3808 14.3808 14.4136 14.4136 14.4557 14.4557 15.2097 15.2097 15.2815 15.2815 15.5959 15.5959 15.6090 15.6090 15.8905 15.8905 16.0795 16.0795 16.2407 16.2407 16.3155 16.3155 16.4459 16.4459 16.5781 16.5781 16.6889 16.6889 16.7684 16.7684 17.2861 17.2861 17.4751 17.4751 18.0214 18.0214 18.9390 18.9390 18.9472 18.9472 19.0406 19.0406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.9789 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.6612 ev ! total energy = -1592.03461930 Ry Harris-Foulkes estimate = -1592.03461930 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -599.44845731 Ry hartree contribution = 364.27859235 Ry xc contribution = -399.85405197 Ry ewald contribution = -957.01018400 Ry smearing contrib. (-TS) = -0.00051837 Ry convergence has been achieved in 12 iterations Writing output data file Hf4CoP.save init_run : 6.32s CPU 6.49s WALL ( 1 calls) electrons : 229.74s CPU 231.97s WALL ( 1 calls) Called by init_run: wfcinit : 5.91s CPU 6.00s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 201.70s CPU 203.50s WALL ( 13 calls) sum_band : 26.12s CPU 26.41s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.92s CPU 1.95s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.43s WALL ( 486 calls) cegterg : 194.58s CPU 196.20s WALL ( 234 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.00s WALL ( 234 calls) addusdens : 0.70s CPU 0.72s WALL ( 13 calls) Called by *egterg: h_psi : 115.11s CPU 116.69s WALL ( 1022 calls) s_psi : 13.80s CPU 13.88s WALL ( 1022 calls) g_psi : 0.22s CPU 0.19s WALL ( 770 calls) cdiaghg : 46.26s CPU 46.28s WALL ( 986 calls) cegterg:over : 9.10s CPU 9.18s WALL ( 770 calls) cegterg:upda : 6.75s CPU 6.81s WALL ( 770 calls) cegterg:last : 2.78s CPU 2.79s WALL ( 234 calls) cdiaghg:chol : 2.25s CPU 2.24s WALL ( 986 calls) cdiaghg:inve : 1.74s CPU 1.74s WALL ( 986 calls) cdiaghg:para : 3.66s CPU 3.63s WALL ( 1972 calls) Called by h_psi: h_psi:vloc : 91.04s CPU 92.57s WALL ( 1022 calls) h_psi:vnl : 23.62s CPU 23.69s WALL ( 1022 calls) add_vuspsi : 12.46s CPU 12.47s WALL ( 1022 calls) General routines calbec : 15.43s CPU 15.52s WALL ( 1256 calls) fft : 0.12s CPU 0.11s WALL ( 249 calls) fftw : 104.78s CPU 106.48s WALL ( 487212 calls) Parallel routines fft_scatter : 64.64s CPU 65.63s WALL ( 487461 calls) PWSCF : 4m 8.12s CPU 4m12.92s WALL This run was terminated on: 12:13:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=