Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 44 13 2421 1164 194 Max 72 45 14 2423 1190 198 Sum 2579 1591 475 87185 42253 7043 bravais-lattice index = 14 lattice parameter (alat) = 10.5033 a.u. unit-cell volume = 885.8567 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.503267 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.289298 celldm(5)= -0.289298 celldm(6)= -0.421403 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.421403 0.906873 0.000000 ) a(3) = ( -0.289298 -0.453437 0.843031 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.464677 0.593098 ) b(2) = ( 0.000000 1.102690 0.593098 ) b(3) = ( 0.000000 0.000000 1.186196 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2107016 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4534367 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2892984 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4534367 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2372391), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4744783), wk = 0.0160000 k( 4) = ( 0.0000000 0.2205380 0.1186196), wk = 0.0320000 k( 5) = ( 0.0000000 0.2205380 0.3558587), wk = 0.0320000 k( 6) = ( 0.0000000 0.2205380 0.5930979), wk = 0.0160000 k( 7) = ( 0.0000000 0.4410759 0.2372391), wk = 0.0320000 k( 8) = ( 0.0000000 0.4410759 0.4744783), wk = 0.0320000 k( 9) = ( 0.0000000 0.4410759 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0929354 0.1186196), wk = 0.0320000 k( 11) = ( 0.2000000 0.0929354 0.3558587), wk = 0.0320000 k( 12) = ( 0.2000000 0.0929354 0.5930979), wk = 0.0160000 k( 13) = ( 0.2000000 0.3134734 0.2372391), wk = 0.0320000 k( 14) = ( 0.2000000 0.3134734 0.4744783), wk = 0.0320000 k( 15) = ( 0.2000000 0.3134734 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5340113 0.3558587), wk = 0.0320000 k( 17) = ( 0.2000000 0.5340113 0.5930979), wk = 0.0160000 k( 18) = ( 0.2000000 0.5340113 -0.1186196), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3481405 -0.1186196), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3481405 0.3558587), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3481405 -0.5930979), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1276025 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1276025 0.2372391), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1276025 0.4744783), wk = 0.0320000 k( 25) = ( 0.4000000 0.1858708 0.2372391), wk = 0.0320000 k( 26) = ( 0.4000000 0.1858708 0.4744783), wk = 0.0320000 k( 27) = ( 0.4000000 0.1858708 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4064088 0.3558587), wk = 0.0320000 k( 29) = ( 0.4000000 0.4064088 0.5930979), wk = 0.0160000 k( 30) = ( 0.4000000 0.4064088 -0.1186196), wk = 0.0320000 k( 31) = ( 0.4000000 0.6269467 0.4744783), wk = 0.0320000 k( 32) = ( 0.4000000 0.6269467 0.9489566), wk = 0.0320000 k( 33) = ( 0.4000000 0.6269467 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2552051 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2552051 0.2372391), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2552051 0.4744783), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0346671 0.1186196), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0346671 0.3558587), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0346671 0.5930979), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 87185 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 42253 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 298, 76) NL pseudopotentials 0.48 Mb ( 149, 212) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2423) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 298, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.49 Mb ( 212, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 63.99456, renormalised to 64.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 12.3 secs total energy = -300.86345527 Ry Harris-Foulkes estimate = -303.76480391 Ry estimated scf accuracy < 3.91013925 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-03, avg # of iterations = 4.3 total cpu time spent up to now is 25.0 secs total energy = -301.61689562 Ry Harris-Foulkes estimate = -304.49415983 Ry estimated scf accuracy < 6.51628616 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-03, avg # of iterations = 1.3 total cpu time spent up to now is 30.8 secs total energy = -302.19685543 Ry Harris-Foulkes estimate = -302.38229225 Ry estimated scf accuracy < 0.85837435 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.0 total cpu time spent up to now is 42.3 secs total energy = -302.93517092 Ry Harris-Foulkes estimate = -303.11487989 Ry estimated scf accuracy < 0.29109287 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 5.4 total cpu time spent up to now is 51.2 secs total energy = -303.02204800 Ry Harris-Foulkes estimate = -303.03115298 Ry estimated scf accuracy < 0.03263875 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 5.3 total cpu time spent up to now is 63.2 secs total energy = -303.02443017 Ry Harris-Foulkes estimate = -303.05144598 Ry estimated scf accuracy < 0.05635226 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 4.6 total cpu time spent up to now is 72.1 secs total energy = -303.03524529 Ry Harris-Foulkes estimate = -303.03496054 Ry estimated scf accuracy < 0.00017640 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 7.5 total cpu time spent up to now is 86.9 secs total energy = -303.03784927 Ry Harris-Foulkes estimate = -303.03785382 Ry estimated scf accuracy < 0.00002810 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-08, avg # of iterations = 4.9 total cpu time spent up to now is 95.4 secs total energy = -303.03784584 Ry Harris-Foulkes estimate = -303.03785407 Ry estimated scf accuracy < 0.00001378 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 5.1 total cpu time spent up to now is 104.0 secs total energy = -303.03785043 Ry Harris-Foulkes estimate = -303.03785089 Ry estimated scf accuracy < 0.00000165 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 4.5 total cpu time spent up to now is 115.0 secs total energy = -303.03785063 Ry Harris-Foulkes estimate = -303.03785142 Ry estimated scf accuracy < 0.00000188 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 2.4 total cpu time spent up to now is 121.7 secs total energy = -303.03785078 Ry Harris-Foulkes estimate = -303.03785085 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 4.9 total cpu time spent up to now is 134.4 secs total energy = -303.03785102 Ry Harris-Foulkes estimate = -303.03785103 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 1.0 total cpu time spent up to now is 140.2 secs total energy = -303.03785099 Ry Harris-Foulkes estimate = -303.03785102 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 1.0 total cpu time spent up to now is 146.0 secs total energy = -303.03785097 Ry Harris-Foulkes estimate = -303.03785100 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 153.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5277 PWs) bands (ev): -13.0321 -13.0321 -12.0721 -12.0721 -11.2572 -11.2572 -11.2485 -11.2485 -10.7602 -10.7602 -10.7283 -10.7283 -10.6633 -10.6633 -10.6543 -10.6543 -1.3211 -1.3211 0.2998 0.2998 0.3445 0.3445 0.7983 0.7983 0.8198 0.8198 1.5918 1.5918 1.9580 1.9580 2.0274 2.0274 2.8688 2.8688 2.9407 2.9407 2.9644 2.9644 3.2018 3.2018 3.6417 3.6417 3.6967 3.6967 4.5968 4.5968 4.6094 4.6094 5.2401 5.2401 5.2811 5.2811 5.2988 5.2988 5.4049 5.4049 5.5542 5.5542 5.5637 5.5637 5.5967 5.5967 6.0788 6.0788 10.7116 10.7116 11.0981 11.0981 11.2052 11.2052 11.2862 11.2862 12.2514 12.2514 12.2832 12.2833 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 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 0.2372 ( 5292 PWs) bands (ev): -12.9232 -12.9232 -12.1243 -12.1243 -11.2254 -11.2254 -11.2181 -11.2181 -10.8164 -10.8164 -10.7712 -10.7712 -10.7204 -10.7204 -10.7055 -10.7055 -1.0333 -1.0333 0.4718 0.4718 0.5834 0.5834 0.7832 0.7832 0.8243 0.8243 1.8951 1.8951 2.1652 2.1652 2.2097 2.2097 2.2717 2.2717 2.4670 2.4670 3.1732 3.1732 3.3759 3.3759 3.5312 3.5312 3.5719 3.5719 4.5360 4.5360 4.7083 4.7083 5.0692 5.0692 5.1522 5.1522 5.2006 5.2006 5.2745 5.2745 5.2783 5.2783 5.4154 5.4154 5.5850 5.5850 5.9292 5.9292 10.6391 10.6391 10.8948 10.8948 11.2141 11.2141 11.2847 11.2847 12.1696 12.1696 12.3012 12.3012 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 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 0.4745 ( 5308 PWs) bands (ev): -12.6410 -12.6410 -12.3209 -12.3209 -11.1586 -11.1586 -11.1556 -11.1556 -10.8925 -10.8925 -10.8407 -10.8407 -10.8313 -10.8313 -10.8046 -10.8046 -0.3122 -0.3122 0.4038 0.4038 1.0400 1.0400 1.0485 1.0485 1.1902 1.1902 1.6049 1.6049 1.7021 1.7021 2.0163 2.0163 2.5308 2.5308 2.8265 2.8265 2.8489 2.8489 3.2451 3.2451 3.7717 3.7717 3.8092 3.8092 3.8386 3.8386 4.4871 4.4871 4.6972 4.6972 4.8888 4.8888 4.9959 4.9959 5.1741 5.1741 5.2311 5.2311 5.3015 5.3015 5.5258 5.5258 5.6280 5.6280 10.5744 10.5744 10.6307 10.6307 11.3985 11.3985 11.4589 11.4589 11.8173 11.8173 11.8773 11.8773 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 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 0.2205 0.1186 ( 5269 PWs) bands (ev): -12.8923 -12.8923 -12.1212 -12.1212 -11.3440 -11.3440 -11.2274 -11.2274 -10.7891 -10.7891 -10.7479 -10.7479 -10.7129 -10.7129 -10.6600 -10.6600 -1.0147 -1.0147 -0.1763 -0.1763 0.7314 0.7314 0.9467 0.9467 1.0087 1.0087 1.5896 1.5896 2.2355 2.2355 2.3817 2.3817 2.4672 2.4672 2.9385 2.9385 3.1617 3.1617 3.2020 3.2020 3.6674 3.6674 3.7694 3.7694 4.0621 4.0621 4.2550 4.2550 4.8882 4.8882 5.0983 5.0983 5.1983 5.1983 5.2263 5.2263 5.4513 5.4513 5.5769 5.5769 5.7349 5.7349 6.0057 6.0057 10.6818 10.6818 11.0472 11.0472 11.2743 11.2743 11.4199 11.4199 12.2156 12.2156 12.3609 12.3609 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 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 0.2205 0.3559 ( 5294 PWs) bands (ev): -12.7059 -12.7059 -12.2064 -12.2064 -11.3419 -11.3419 -11.2082 -11.2082 -10.8472 -10.8472 -10.8187 -10.8187 -10.7897 -10.7897 -10.6920 -10.6920 -0.6295 -0.6295 0.1768 0.1768 0.9500 0.9500 1.0129 1.0129 1.2327 1.2327 1.6897 1.6897 1.8899 1.8899 2.3689 2.3689 2.5384 2.5384 2.6496 2.6496 3.0679 3.0679 3.3266 3.3266 3.5710 3.5710 3.8139 3.8139 4.0573 4.0573 4.3488 4.3488 4.5522 4.5522 4.8639 4.8639 4.9412 4.9412 5.0961 5.0961 5.2882 5.2882 5.4219 5.4219 5.5723 5.5723 5.7861 5.7861 10.6141 10.6141 10.7931 10.7931 11.4110 11.4110 11.5252 11.5252 11.9962 11.9962 12.3071 12.3071 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 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 0.2205 0.5931 ( 5295 PWs) bands (ev): -12.4321 -12.4321 -12.4167 -12.4167 -11.3725 -11.3725 -11.1707 -11.1707 -10.8747 -10.8747 -10.8568 -10.8568 -10.7967 -10.7967 -10.7600 -10.7600 -0.2219 -0.2219 0.2853 0.2853 1.1506 1.1506 1.1780 1.1780 1.3486 1.3486 1.6133 1.6133 1.7272 1.7272 1.8933 1.8933 2.6775 2.6775 2.8131 2.8131 3.1164 3.1164 3.1607 3.1607 3.6215 3.6215 3.7907 3.7907 4.1792 4.1792 4.2674 4.2674 4.5413 4.5413 4.6107 4.6107 4.8197 4.8197 4.8987 4.8987 5.2194 5.2194 5.3481 5.3481 5.4650 5.4650 5.5919 5.5919 10.5844 10.5844 10.6654 10.6654 11.6151 11.6151 11.6936 11.6936 11.8237 11.8237 11.9716 11.9716 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 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 0.4411 0.2372 ( 5291 PWs) bands (ev): -12.5575 -12.5575 -12.2414 -12.2414 -11.5592 -11.5592 -11.2336 -11.2336 -10.8527 -10.8527 -10.7617 -10.7617 -10.7519 -10.7519 -10.6628 -10.6628 -0.7248 -0.7248 -0.0510 -0.0510 0.8672 0.8672 1.2717 1.2717 1.5109 1.5109 1.5621 1.5621 2.2305 2.2305 2.2482 2.2482 2.6742 2.6742 3.0071 3.0071 3.2857 3.2857 3.3955 3.3955 3.4377 3.4377 3.5459 3.5459 3.8755 3.8755 4.0604 4.0604 4.3319 4.3319 4.6223 4.6223 4.8791 4.8791 5.0222 5.0222 5.2663 5.2663 5.2914 5.2914 5.8344 5.8344 5.9230 5.9230 10.6755 10.6755 10.9692 10.9692 11.5542 11.5542 11.6937 11.6937 12.0470 12.0470 12.4810 12.4810 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 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 0.4411 0.4745 ( 5292 PWs) bands (ev): -12.4153 -12.4153 -12.3020 -12.3020 -11.6321 -11.6321 -11.2107 -11.2107 -10.8624 -10.8624 -10.8093 -10.8093 -10.7512 -10.7512 -10.6819 -10.6819 -0.6321 -0.6321 0.3216 0.3216 0.8212 0.8212 1.1796 1.1796 1.6286 1.6286 1.6957 1.6957 2.1319 2.1319 2.2008 2.2008 2.5766 2.5766 2.8917 2.8917 3.0165 3.0165 3.4283 3.4283 3.5102 3.5102 3.8951 3.8951 3.9517 3.9517 3.9919 3.9919 4.4026 4.4026 4.5175 4.5175 4.6822 4.6822 4.8497 4.8497 5.1869 5.1869 5.3262 5.3262 5.6960 5.6960 5.7662 5.7662 10.6215 10.6215 10.9010 10.9010 11.6446 11.6446 11.7371 11.7371 12.0407 12.0407 12.3814 12.3814 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 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 0.4411-0.0000 ( 5280 PWs) bands (ev): -12.6226 -12.6226 -12.2098 -12.2098 -11.5667 -11.5667 -11.2051 -11.2051 -10.8105 -10.8105 -10.7902 -10.7902 -10.7036 -10.7036 -10.6855 -10.6855 -0.6100 -0.6100 -0.4148 -0.4148 0.9202 0.9202 1.1054 1.1054 1.4438 1.4438 1.5697 1.5697 2.2711 2.2711 2.7085 2.7085 2.7286 2.7286 2.9268 2.9268 2.9322 2.9322 3.3207 3.3207 3.4484 3.4484 3.6555 3.6555 3.9300 3.9300 4.1528 4.1528 4.1857 4.1857 4.8430 4.8430 4.9202 4.9202 4.9796 4.9796 5.2737 5.2737 5.6542 5.6542 5.7194 5.7194 5.9042 5.9042 10.6453 10.6453 11.0376 11.0376 11.4844 11.4844 11.6304 11.6304 12.2220 12.2220 12.3285 12.3285 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 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 0.0929 0.1186 ( 5269 PWs) bands (ev): -12.8923 -12.8923 -12.1213 -12.1213 -11.3440 -11.3440 -11.2274 -11.2274 -10.7891 -10.7891 -10.7479 -10.7479 -10.7129 -10.7129 -10.6600 -10.6600 -1.0147 -1.0147 -0.1763 -0.1763 0.7314 0.7314 0.9467 0.9467 1.0087 1.0087 1.5896 1.5896 2.2355 2.2355 2.3817 2.3817 2.4672 2.4672 2.9385 2.9385 3.1617 3.1617 3.2020 3.2020 3.6674 3.6674 3.7694 3.7694 4.0621 4.0621 4.2550 4.2550 4.8882 4.8882 5.0983 5.0983 5.1983 5.1983 5.2262 5.2262 5.4513 5.4513 5.5769 5.5769 5.7349 5.7349 6.0057 6.0057 10.6818 10.6818 11.0472 11.0472 11.2743 11.2743 11.4199 11.4199 12.2156 12.2156 12.3609 12.3609 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 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 0.0929 0.3559 ( 5294 PWs) bands (ev): -12.7059 -12.7059 -12.2064 -12.2064 -11.3419 -11.3419 -11.2082 -11.2082 -10.8472 -10.8472 -10.8187 -10.8187 -10.7897 -10.7897 -10.6920 -10.6920 -0.6295 -0.6295 0.1768 0.1768 0.9500 0.9500 1.0129 1.0129 1.2327 1.2327 1.6897 1.6897 1.8899 1.8899 2.3689 2.3689 2.5384 2.5384 2.6496 2.6496 3.0679 3.0679 3.3266 3.3266 3.5710 3.5710 3.8139 3.8139 4.0573 4.0573 4.3487 4.3487 4.5522 4.5522 4.8639 4.8639 4.9412 4.9412 5.0961 5.0961 5.2882 5.2882 5.4219 5.4219 5.5723 5.5723 5.7861 5.7861 10.6141 10.6141 10.7931 10.7931 11.4110 11.4110 11.5252 11.5252 11.9962 11.9962 12.3071 12.3071 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 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 0.0929 0.5931 ( 5295 PWs) bands (ev): -12.4320 -12.4320 -12.4167 -12.4167 -11.3725 -11.3725 -11.1707 -11.1707 -10.8747 -10.8747 -10.8568 -10.8568 -10.7967 -10.7967 -10.7600 -10.7600 -0.2218 -0.2218 0.2852 0.2852 1.1506 1.1506 1.1780 1.1780 1.3486 1.3486 1.6133 1.6133 1.7272 1.7272 1.8933 1.8933 2.6775 2.6775 2.8132 2.8132 3.1164 3.1164 3.1607 3.1607 3.6215 3.6215 3.7907 3.7907 4.1792 4.1792 4.2674 4.2674 4.5413 4.5413 4.6107 4.6107 4.8197 4.8197 4.8987 4.8987 5.2194 5.2194 5.3481 5.3481 5.4650 5.4650 5.5919 5.5919 10.5844 10.5844 10.6654 10.6654 11.6151 11.6151 11.6936 11.6936 11.8237 11.8237 11.9716 11.9716 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 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 0.3135 0.2372 ( 5280 PWs) bands (ev): -12.6226 -12.6226 -12.2098 -12.2098 -11.5667 -11.5667 -11.2051 -11.2051 -10.8105 -10.8105 -10.7902 -10.7902 -10.7036 -10.7036 -10.6855 -10.6855 -0.6100 -0.6100 -0.4148 -0.4148 0.9202 0.9202 1.1054 1.1054 1.4438 1.4438 1.5697 1.5697 2.2711 2.2711 2.7085 2.7085 2.7286 2.7286 2.9268 2.9268 2.9322 2.9322 3.3207 3.3207 3.4484 3.4484 3.6555 3.6555 3.9300 3.9300 4.1528 4.1528 4.1858 4.1858 4.8430 4.8430 4.9202 4.9202 4.9796 4.9796 5.2737 5.2737 5.6542 5.6542 5.7194 5.7194 5.9042 5.9042 10.6453 10.6453 11.0376 11.0376 11.4844 11.4844 11.6304 11.6304 12.2220 12.2220 12.3285 12.3286 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 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 0.3135 0.4745 ( 5289 PWs) bands (ev): -12.4141 -12.4141 -12.2481 -12.2481 -11.4998 -11.4998 -11.3542 -11.3542 -10.8402 -10.8402 -10.8317 -10.8317 -10.7754 -10.7754 -10.7525 -10.7525 -0.0607 -0.0607 0.0572 0.0572 1.1852 1.1852 1.2524 1.2524 1.5103 1.5103 1.5540 1.5540 2.0419 2.0419 2.2311 2.2311 2.3385 2.3385 2.6383 2.6383 3.1356 3.1356 3.1944 3.1944 3.7203 3.7203 3.7483 3.7483 3.9500 3.9500 4.2667 4.2667 4.3747 4.3747 4.5374 4.5374 4.7152 4.7152 4.8825 4.8825 5.1379 5.1379 5.2284 5.2284 5.4956 5.4956 5.7276 5.7276 10.5131 10.5131 10.6671 10.6671 11.6807 11.6807 11.8612 11.8612 12.0770 12.0770 12.3571 12.3571 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 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 0.3135-0.0000 ( 5265 PWs) bands (ev): -12.7114 -12.7114 -12.2132 -12.2132 -11.5873 -11.5873 -11.1686 -11.1686 -10.7668 -10.7668 -10.7569 -10.7569 -10.6608 -10.6608 -10.6521 -10.6521 -0.8482 -0.8482 -0.6405 -0.6405 0.7274 0.7274 1.0472 1.0472 1.4548 1.4548 1.4729 1.4729 2.4633 2.4633 2.7527 2.7527 2.7630 2.7630 2.8097 2.8097 3.3831 3.3831 3.4069 3.4069 3.4172 3.4172 3.6691 3.6691 3.8804 3.8804 3.8918 3.8918 4.2230 4.2230 4.9398 4.9398 5.1484 5.1484 5.1602 5.1602 5.2290 5.2290 5.8386 5.8386 5.8710 5.8710 5.9673 5.9673 10.7819 10.7819 11.3386 11.3386 11.4075 11.4075 11.4834 11.4834 12.0046 12.0046 12.2812 12.2812 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 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 0.5340 0.3559 ( 5292 PWs) bands (ev): -12.4153 -12.4153 -12.3020 -12.3020 -11.6321 -11.6321 -11.2107 -11.2107 -10.8624 -10.8624 -10.8093 -10.8093 -10.7512 -10.7512 -10.6819 -10.6819 -0.6321 -0.6321 0.3216 0.3216 0.8212 0.8212 1.1796 1.1796 1.6286 1.6286 1.6957 1.6957 2.1319 2.1319 2.2008 2.2008 2.5766 2.5766 2.8917 2.8917 3.0165 3.0165 3.4284 3.4284 3.5102 3.5102 3.8951 3.8951 3.9517 3.9517 3.9919 3.9919 4.4026 4.4026 4.5175 4.5175 4.6822 4.6822 4.8497 4.8497 5.1869 5.1869 5.3262 5.3262 5.6959 5.6959 5.7662 5.7662 10.6215 10.6215 10.9010 10.9010 11.6446 11.6446 11.7371 11.7371 12.0407 12.0407 12.3814 12.3814 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 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 0.5340 0.5931 ( 5289 PWs) bands (ev): -12.4141 -12.4141 -12.2481 -12.2481 -11.4997 -11.4997 -11.3542 -11.3542 -10.8402 -10.8402 -10.8317 -10.8317 -10.7754 -10.7754 -10.7525 -10.7525 -0.0607 -0.0607 0.0572 0.0572 1.1852 1.1852 1.2524 1.2524 1.5103 1.5103 1.5540 1.5540 2.0419 2.0419 2.2311 2.2311 2.3385 2.3385 2.6383 2.6383 3.1356 3.1356 3.1944 3.1944 3.7203 3.7203 3.7483 3.7483 3.9500 3.9500 4.2667 4.2667 4.3747 4.3747 4.5374 4.5374 4.7152 4.7152 4.8825 4.8825 5.1379 5.1379 5.2284 5.2284 5.4956 5.4956 5.7276 5.7276 10.5131 10.5131 10.6671 10.6671 11.6807 11.6807 11.8612 11.8612 12.0770 12.0770 12.3571 12.3571 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 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 0.5340-0.1186 ( 5294 PWs) bands (ev): -12.4398 -12.4398 -12.3549 -12.3549 -11.7392 -11.7392 -11.1204 -11.1204 -10.8402 -10.8402 -10.7982 -10.7982 -10.6627 -10.6627 -10.6261 -10.6261 -1.0225 -1.0225 0.1154 0.1154 0.5966 0.5966 0.9770 0.9770 1.7868 1.7868 1.8544 1.8544 2.2124 2.2124 2.4329 2.4329 2.7183 2.7183 3.1503 3.1503 3.1629 3.1629 3.3093 3.3093 3.5222 3.5222 3.7784 3.7784 3.8019 3.8019 3.9841 3.9841 4.1910 4.1910 4.6468 4.6468 4.8916 4.8916 4.9658 4.9658 5.1122 5.1122 5.6386 5.6386 5.6813 5.6813 5.8407 5.8407 10.8099 10.8099 11.2635 11.2635 11.5250 11.5250 11.6528 11.6528 11.8859 11.8859 12.3393 12.3393 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 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 = 0.2000-0.3481-0.1186 ( 5294 PWs) bands (ev): -12.7059 -12.7059 -12.2064 -12.2064 -11.3419 -11.3419 -11.2082 -11.2082 -10.8472 -10.8472 -10.8187 -10.8187 -10.7897 -10.7897 -10.6920 -10.6920 -0.6295 -0.6295 0.1768 0.1768 0.9500 0.9500 1.0129 1.0129 1.2327 1.2327 1.6897 1.6897 1.8899 1.8899 2.3689 2.3689 2.5384 2.5384 2.6496 2.6496 3.0679 3.0679 3.3266 3.3266 3.5710 3.5710 3.8139 3.8139 4.0573 4.0573 4.3487 4.3487 4.5522 4.5522 4.8639 4.8639 4.9412 4.9412 5.0961 5.0961 5.2882 5.2882 5.4219 5.4219 5.5723 5.5723 5.7861 5.7861 10.6141 10.6141 10.7931 10.7931 11.4110 11.4110 11.5252 11.5252 11.9962 11.9962 12.3071 12.3071 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 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 = 0.2000-0.3481 0.3559 ( 5287 PWs) bands (ev): -12.6038 -12.6038 -12.3012 -12.3012 -11.4792 -11.4792 -11.1405 -11.1405 -10.9006 -10.9006 -10.8079 -10.8079 -10.7531 -10.7531 -10.6128 -10.6128 -0.8105 -0.8105 0.1615 0.1615 0.9762 0.9762 1.2494 1.2494 1.3020 1.3020 1.4642 1.4642 1.8311 1.8311 2.5616 2.5616 2.6744 2.6744 2.9059 2.9059 3.1760 3.1760 3.1993 3.1993 3.8436 3.8436 3.8739 3.8739 4.0302 4.0302 4.1091 4.1091 4.4792 4.4792 4.6060 4.6060 4.8931 4.8931 5.0857 5.0857 5.1840 5.1840 5.3405 5.3405 5.4073 5.4073 5.7484 5.7484 10.8131 10.8131 10.9867 10.9867 11.5428 11.5428 11.6161 11.6161 11.8020 11.8020 12.1729 12.1729 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 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 = 0.2000-0.3481-0.5931 ( 5297 PWs) bands (ev): -12.4651 -12.4651 -12.4301 -12.4301 -11.5528 -11.5528 -11.1259 -11.1259 -10.8725 -10.8725 -10.8546 -10.8546 -10.6583 -10.6583 -10.6337 -10.6337 -0.8398 -0.8398 0.0686 0.0686 0.8568 0.8568 1.0600 1.0600 1.4658 1.4658 1.7029 1.7029 2.2940 2.2940 2.4037 2.4037 2.6282 2.6282 2.7300 2.7300 3.1874 3.1874 3.2447 3.2447 3.7996 3.7996 4.0632 4.0632 4.1036 4.1036 4.3316 4.3316 4.3948 4.3948 4.5186 4.5186 4.8390 4.8390 4.9002 4.9002 5.0419 5.0419 5.2584 5.2584 5.4590 5.4590 5.6043 5.6043 10.8788 10.8788 11.1262 11.1262 11.5692 11.5692 11.6289 11.6289 11.8118 11.8118 12.1517 12.1517 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 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 = 0.2000-0.1276 0.0000 ( 5292 PWs) bands (ev): -12.9232 -12.9232 -12.1243 -12.1243 -11.2254 -11.2254 -11.2181 -11.2181 -10.8164 -10.8164 -10.7712 -10.7712 -10.7204 -10.7204 -10.7055 -10.7055 -1.0333 -1.0333 0.4718 0.4718 0.5834 0.5834 0.7832 0.7832 0.8243 0.8243 1.8951 1.8951 2.1652 2.1652 2.2097 2.2097 2.2717 2.2717 2.4670 2.4670 3.1732 3.1732 3.3759 3.3759 3.5312 3.5312 3.5719 3.5719 4.5360 4.5360 4.7083 4.7083 5.0692 5.0692 5.1522 5.1522 5.2006 5.2006 5.2745 5.2745 5.2783 5.2783 5.4154 5.4154 5.5850 5.5850 5.9292 5.9292 10.6391 10.6391 10.8948 10.8948 11.2141 11.2141 11.2847 11.2847 12.1696 12.1696 12.3013 12.3014 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 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 = 0.2000-0.1276 0.2372 ( 5272 PWs) bands (ev): -12.8371 -12.8371 -12.1854 -12.1854 -11.2171 -11.2171 -11.2067 -11.2067 -10.8560 -10.8560 -10.8322 -10.8322 -10.7832 -10.7832 -10.6267 -10.6267 -0.9165 -0.9165 0.3356 0.3356 0.8918 0.8918 0.9142 0.9142 0.9806 0.9806 1.6835 1.6835 1.8088 1.8088 2.3274 2.3274 2.4733 2.4733 2.8553 2.8553 2.9326 2.9326 3.3223 3.3223 3.5577 3.5577 3.7519 3.7519 4.4203 4.4203 4.5205 4.5205 4.7847 4.7847 5.0830 5.0830 5.1107 5.1107 5.1213 5.1213 5.2836 5.2836 5.4212 5.4212 5.6147 5.6147 5.7331 5.7331 10.6964 10.6964 10.8708 10.8708 11.2210 11.2210 11.4324 11.4324 11.9650 11.9650 12.2805 12.2805 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 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 = 0.2000-0.1276 0.4745 ( 5299 PWs) bands (ev): -12.6162 -12.6162 -12.3629 -12.3629 -11.2290 -11.2290 -11.2148 -11.2148 -10.9110 -10.9110 -10.8500 -10.8500 -10.7660 -10.7660 -10.6592 -10.6592 -0.5234 -0.5234 0.0030 0.0030 0.9580 0.9580 1.1793 1.1793 1.5154 1.5154 1.5347 1.5347 1.8028 1.8028 2.2756 2.2756 2.5487 2.5487 2.8140 2.8140 2.8845 2.8845 3.2160 3.2160 3.7621 3.7621 4.0840 4.0840 4.1108 4.1108 4.4507 4.4507 4.7537 4.7537 4.8155 4.8155 4.9587 4.9587 4.9815 4.9815 5.0057 5.0057 5.2362 5.2362 5.4716 5.4716 5.4808 5.4808 10.7902 10.7902 10.8344 10.8344 11.5043 11.5043 11.5680 11.5680 11.6963 11.6963 12.0044 12.0044 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 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 = 0.4000 0.1859 0.2372 ( 5291 PWs) bands (ev): -12.5575 -12.5575 -12.2414 -12.2414 -11.5593 -11.5593 -11.2336 -11.2336 -10.8527 -10.8527 -10.7617 -10.7617 -10.7519 -10.7519 -10.6628 -10.6628 -0.7248 -0.7248 -0.0510 -0.0510 0.8672 0.8672 1.2717 1.2717 1.5108 1.5108 1.5621 1.5621 2.2305 2.2305 2.2482 2.2482 2.6742 2.6742 3.0071 3.0071 3.2857 3.2857 3.3955 3.3955 3.4377 3.4377 3.5459 3.5459 3.8755 3.8755 4.0604 4.0604 4.3319 4.3319 4.6223 4.6223 4.8791 4.8791 5.0222 5.0222 5.2663 5.2663 5.2914 5.2914 5.8344 5.8344 5.9230 5.9230 10.6755 10.6755 10.9692 10.9692 11.5542 11.5542 11.6937 11.6937 12.0470 12.0470 12.4810 12.4810 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 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 = 0.4000 0.1859 0.4745 ( 5292 PWs) bands (ev): -12.4153 -12.4153 -12.3020 -12.3020 -11.6322 -11.6322 -11.2107 -11.2107 -10.8624 -10.8624 -10.8093 -10.8093 -10.7512 -10.7512 -10.6819 -10.6819 -0.6321 -0.6321 0.3216 0.3216 0.8212 0.8212 1.1796 1.1796 1.6286 1.6286 1.6957 1.6957 2.1319 2.1319 2.2008 2.2008 2.5766 2.5766 2.8917 2.8917 3.0165 3.0165 3.4284 3.4284 3.5102 3.5102 3.8951 3.8951 3.9517 3.9517 3.9919 3.9919 4.4026 4.4026 4.5175 4.5175 4.6822 4.6822 4.8497 4.8497 5.1869 5.1869 5.3262 5.3262 5.6959 5.6959 5.7662 5.7662 10.6215 10.6215 10.9010 10.9010 11.6446 11.6446 11.7371 11.7371 12.0407 12.0407 12.3814 12.3814 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 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 = 0.4000 0.1859-0.0000 ( 5280 PWs) bands (ev): -12.6226 -12.6226 -12.2098 -12.2098 -11.5667 -11.5667 -11.2051 -11.2051 -10.8105 -10.8105 -10.7902 -10.7902 -10.7036 -10.7036 -10.6855 -10.6855 -0.6100 -0.6100 -0.4148 -0.4148 0.9202 0.9202 1.1054 1.1054 1.4438 1.4438 1.5697 1.5697 2.2711 2.2711 2.7085 2.7085 2.7286 2.7286 2.9268 2.9268 2.9322 2.9322 3.3206 3.3206 3.4484 3.4484 3.6555 3.6555 3.9300 3.9300 4.1528 4.1528 4.1858 4.1858 4.8430 4.8430 4.9202 4.9202 4.9796 4.9796 5.2737 5.2737 5.6542 5.6542 5.7194 5.7194 5.9042 5.9042 10.6453 10.6453 11.0376 11.0376 11.4844 11.4844 11.6304 11.6304 12.2220 12.2220 12.3285 12.3285 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 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 = 0.4000 0.4064 0.3559 ( 5292 PWs) bands (ev): -12.4153 -12.4153 -12.3020 -12.3020 -11.6321 -11.6321 -11.2107 -11.2107 -10.8624 -10.8624 -10.8093 -10.8093 -10.7512 -10.7512 -10.6819 -10.6819 -0.6321 -0.6321 0.3216 0.3216 0.8212 0.8212 1.1796 1.1796 1.6286 1.6286 1.6957 1.6957 2.1319 2.1319 2.2008 2.2008 2.5766 2.5766 2.8917 2.8917 3.0165 3.0165 3.4283 3.4283 3.5102 3.5102 3.8951 3.8951 3.9517 3.9517 3.9919 3.9919 4.4026 4.4026 4.5175 4.5175 4.6822 4.6822 4.8497 4.8497 5.1869 5.1869 5.3262 5.3262 5.6959 5.6959 5.7662 5.7662 10.6215 10.6215 10.9010 10.9010 11.6446 11.6446 11.7371 11.7371 12.0407 12.0407 12.3814 12.3814 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 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 = 0.4000 0.4064 0.5931 ( 5289 PWs) bands (ev): -12.4141 -12.4141 -12.2481 -12.2481 -11.4998 -11.4998 -11.3542 -11.3542 -10.8402 -10.8402 -10.8317 -10.8317 -10.7754 -10.7754 -10.7525 -10.7525 -0.0607 -0.0607 0.0572 0.0572 1.1852 1.1852 1.2524 1.2524 1.5103 1.5103 1.5540 1.5540 2.0419 2.0419 2.2311 2.2311 2.3385 2.3385 2.6383 2.6383 3.1356 3.1356 3.1944 3.1944 3.7203 3.7203 3.7483 3.7483 3.9500 3.9500 4.2668 4.2668 4.3747 4.3747 4.5374 4.5374 4.7152 4.7152 4.8825 4.8825 5.1379 5.1379 5.2284 5.2284 5.4956 5.4956 5.7276 5.7276 10.5131 10.5131 10.6671 10.6671 11.6807 11.6807 11.8612 11.8612 12.0770 12.0770 12.3571 12.3571 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 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 = 0.4000 0.4064-0.1186 ( 5294 PWs) bands (ev): -12.4398 -12.4398 -12.3549 -12.3549 -11.7392 -11.7392 -11.1204 -11.1204 -10.8402 -10.8402 -10.7982 -10.7982 -10.6627 -10.6627 -10.6261 -10.6261 -1.0225 -1.0225 0.1154 0.1154 0.5966 0.5966 0.9770 0.9770 1.7868 1.7868 1.8544 1.8544 2.2124 2.2124 2.4328 2.4328 2.7183 2.7183 3.1503 3.1503 3.1630 3.1630 3.3093 3.3093 3.5222 3.5222 3.7784 3.7784 3.8019 3.8019 3.9841 3.9841 4.1910 4.1910 4.6468 4.6468 4.8916 4.8916 4.9658 4.9658 5.1122 5.1122 5.6386 5.6386 5.6813 5.6813 5.8407 5.8407 10.8099 10.8099 11.2635 11.2635 11.5250 11.5250 11.6528 11.6528 11.8859 11.8859 12.3393 12.3393 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 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 = 0.4000 0.6269 0.4745 ( 5295 PWs) bands (ev): -12.4320 -12.4320 -12.4167 -12.4167 -11.3725 -11.3725 -11.1707 -11.1707 -10.8747 -10.8747 -10.8568 -10.8568 -10.7967 -10.7967 -10.7600 -10.7600 -0.2219 -0.2219 0.2852 0.2852 1.1506 1.1506 1.1780 1.1780 1.3486 1.3486 1.6133 1.6133 1.7272 1.7272 1.8933 1.8933 2.6775 2.6775 2.8132 2.8132 3.1164 3.1164 3.1607 3.1607 3.6215 3.6215 3.7907 3.7907 4.1792 4.1792 4.2674 4.2674 4.5413 4.5413 4.6107 4.6107 4.8197 4.8197 4.8987 4.8987 5.2194 5.2194 5.3481 5.3481 5.4650 5.4650 5.5919 5.5919 10.5844 10.5844 10.6654 10.6654 11.6151 11.6151 11.6936 11.6936 11.8237 11.8237 11.9716 11.9716 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 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 = 0.4000 0.6269 0.9490 ( 5297 PWs) bands (ev): -12.4651 -12.4651 -12.4301 -12.4301 -11.5528 -11.5528 -11.1259 -11.1259 -10.8725 -10.8725 -10.8546 -10.8546 -10.6583 -10.6583 -10.6337 -10.6337 -0.8398 -0.8398 0.0686 0.0686 0.8568 0.8568 1.0600 1.0600 1.4658 1.4658 1.7029 1.7029 2.2940 2.2940 2.4037 2.4037 2.6282 2.6282 2.7300 2.7300 3.1874 3.1874 3.2447 3.2447 3.7996 3.7996 4.0632 4.0632 4.1036 4.1036 4.3316 4.3316 4.3948 4.3948 4.5186 4.5186 4.8390 4.8390 4.9002 4.9002 5.0419 5.0419 5.2584 5.2584 5.4590 5.4590 5.6043 5.6043 10.8788 10.8788 11.1262 11.1262 11.5692 11.5692 11.6289 11.6289 11.8118 11.8118 12.1517 12.1517 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 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 = 0.4000 0.6269-0.0000 ( 5276 PWs) bands (ev): -12.4819 -12.4819 -12.4419 -12.4419 -11.6186 -11.6186 -11.1441 -11.1441 -10.8464 -10.8464 -10.8450 -10.8450 -10.5831 -10.5831 -10.5775 -10.5775 -1.0869 -1.0869 -0.1148 -0.1148 0.7514 0.7514 1.1089 1.1089 1.5198 1.5198 1.5241 1.5241 2.6260 2.6260 2.6626 2.6626 2.6649 2.6649 2.6856 2.6856 3.4638 3.4638 3.4869 3.4869 3.6299 3.6299 4.0913 4.0913 4.1064 4.1064 4.1274 4.1274 4.1311 4.1311 4.5748 4.5748 4.7490 4.7490 5.1183 5.1183 5.1209 5.1209 5.1411 5.1411 5.5405 5.5405 5.5595 5.5595 11.0562 11.0562 11.4157 11.4157 11.5917 11.5917 11.5951 11.5951 11.6864 11.6864 12.1331 12.1331 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 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 = 0.4000-0.2552 0.0000 ( 5308 PWs) bands (ev): -12.6410 -12.6410 -12.3209 -12.3209 -11.1586 -11.1586 -11.1556 -11.1556 -10.8925 -10.8925 -10.8407 -10.8407 -10.8313 -10.8313 -10.8046 -10.8046 -0.3122 -0.3122 0.4038 0.4038 1.0400 1.0400 1.0485 1.0485 1.1902 1.1902 1.6049 1.6049 1.7021 1.7021 2.0163 2.0163 2.5308 2.5308 2.8265 2.8265 2.8489 2.8489 3.2451 3.2451 3.7717 3.7717 3.8092 3.8092 3.8386 3.8386 4.4871 4.4871 4.6972 4.6972 4.8888 4.8888 4.9959 4.9959 5.1741 5.1741 5.2311 5.2311 5.3015 5.3015 5.5258 5.5258 5.6280 5.6280 10.5744 10.5744 10.6307 10.6307 11.3985 11.3985 11.4589 11.4589 11.8173 11.8173 11.8773 11.8773 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 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 = 0.4000-0.2552 0.2372 ( 5299 PWs) bands (ev): -12.6162 -12.6162 -12.3629 -12.3629 -11.2290 -11.2290 -11.2148 -11.2148 -10.9110 -10.9110 -10.8500 -10.8500 -10.7660 -10.7660 -10.6592 -10.6592 -0.5234 -0.5234 0.0030 0.0030 0.9580 0.9580 1.1793 1.1793 1.5154 1.5154 1.5347 1.5347 1.8028 1.8028 2.2756 2.2756 2.5487 2.5487 2.8140 2.8140 2.8845 2.8845 3.2160 3.2160 3.7621 3.7621 4.0840 4.0840 4.1108 4.1108 4.4507 4.4507 4.7537 4.7537 4.8155 4.8155 4.9587 4.9587 4.9815 4.9815 5.0057 5.0057 5.2362 5.2362 5.4716 5.4716 5.4808 5.4808 10.7902 10.7902 10.8344 10.8344 11.5043 11.5043 11.5680 11.5680 11.6963 11.6963 12.0044 12.0044 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 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 = 0.4000-0.2552 0.4745 ( 5276 PWs) bands (ev): -12.5488 -12.5488 -12.4554 -12.4554 -11.3079 -11.3079 -11.3030 -11.3030 -10.8858 -10.8858 -10.8494 -10.8494 -10.6259 -10.6259 -10.5741 -10.5741 -0.6925 -0.6925 -0.5026 -0.5026 1.0405 1.0405 1.2136 1.2136 1.2534 1.2534 1.6236 1.6236 2.2293 2.2293 2.5201 2.5201 2.7625 2.7625 2.9810 2.9810 3.0323 3.0323 3.0468 3.0468 4.0918 4.0918 4.2172 4.2172 4.3468 4.3468 4.3735 4.3735 4.5779 4.5779 4.6529 4.6529 4.7434 4.7434 4.9127 4.9127 4.9947 4.9947 5.1176 5.1176 5.2445 5.2445 5.3339 5.3339 11.1355 11.1355 11.1489 11.1489 11.6193 11.6193 11.6406 11.6406 11.7861 11.7861 11.8847 11.8847 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 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 = 0.4000-0.0347 0.1186 ( 5294 PWs) bands (ev): -12.7059 -12.7059 -12.2064 -12.2064 -11.3419 -11.3419 -11.2082 -11.2082 -10.8472 -10.8472 -10.8187 -10.8187 -10.7897 -10.7897 -10.6920 -10.6920 -0.6295 -0.6295 0.1768 0.1768 0.9500 0.9500 1.0129 1.0129 1.2327 1.2327 1.6897 1.6897 1.8899 1.8899 2.3689 2.3689 2.5384 2.5384 2.6496 2.6496 3.0679 3.0679 3.3266 3.3266 3.5710 3.5710 3.8139 3.8139 4.0573 4.0573 4.3488 4.3488 4.5522 4.5522 4.8639 4.8639 4.9412 4.9412 5.0961 5.0961 5.2882 5.2882 5.4219 5.4219 5.5723 5.5723 5.7861 5.7861 10.6141 10.6141 10.7931 10.7931 11.4110 11.4110 11.5252 11.5252 11.9962 11.9962 12.3071 12.3071 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 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 = 0.4000-0.0347 0.3559 ( 5287 PWs) bands (ev): -12.6038 -12.6038 -12.3012 -12.3012 -11.4792 -11.4792 -11.1405 -11.1405 -10.9006 -10.9006 -10.8079 -10.8079 -10.7531 -10.7531 -10.6128 -10.6128 -0.8105 -0.8105 0.1615 0.1615 0.9762 0.9762 1.2494 1.2494 1.3020 1.3020 1.4642 1.4642 1.8311 1.8311 2.5616 2.5616 2.6744 2.6744 2.9059 2.9059 3.1760 3.1760 3.1992 3.1992 3.8436 3.8436 3.8739 3.8739 4.0302 4.0302 4.1091 4.1091 4.4792 4.4792 4.6060 4.6060 4.8931 4.8931 5.0857 5.0857 5.1840 5.1840 5.3405 5.3405 5.4073 5.4073 5.7483 5.7483 10.8131 10.8131 10.9867 10.9867 11.5428 11.5428 11.6161 11.6161 11.8020 11.8020 12.1729 12.1729 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 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 = 0.4000-0.0347 0.5931 ( 5297 PWs) bands (ev): -12.4651 -12.4651 -12.4301 -12.4301 -11.5528 -11.5528 -11.1259 -11.1259 -10.8725 -10.8725 -10.8546 -10.8546 -10.6583 -10.6583 -10.6337 -10.6337 -0.8398 -0.8398 0.0686 0.0686 0.8568 0.8568 1.0600 1.0600 1.4658 1.4658 1.7029 1.7029 2.2940 2.2940 2.4037 2.4037 2.6282 2.6282 2.7300 2.7300 3.1874 3.1874 3.2447 3.2447 3.7996 3.7996 4.0632 4.0632 4.1036 4.1036 4.3316 4.3316 4.3948 4.3948 4.5186 4.5186 4.8390 4.8390 4.9002 4.9002 5.0419 5.0419 5.2584 5.2584 5.4590 5.4590 5.6043 5.6043 10.8788 10.8788 11.1262 11.1262 11.5692 11.5692 11.6289 11.6289 11.8118 11.8118 12.1517 12.1517 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 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 9.3123 ev ! total energy = -303.03785098 Ry Harris-Foulkes estimate = -303.03785098 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.48413142 Ry hartree contribution = 82.86123117 Ry xc contribution = -86.22862698 Ry ewald contribution = -221.18632375 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file ZrSiO4.save init_run : 3.35s CPU 3.50s WALL ( 1 calls) electrons : 146.64s CPU 149.34s WALL ( 1 calls) Called by init_run: wfcinit : 3.10s CPU 3.20s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 128.64s CPU 130.40s WALL ( 16 calls) sum_band : 16.91s CPU 17.11s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 0.88s CPU 0.91s WALL ( 17 calls) mix_rho : 0.07s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.43s WALL ( 1287 calls) cegterg : 125.06s CPU 126.48s WALL ( 624 calls) Called by sum_band: sum_band:bec : 2.01s CPU 2.01s WALL ( 624 calls) addusdens : 0.62s CPU 0.64s WALL ( 16 calls) Called by *egterg: h_psi : 77.26s CPU 78.51s WALL ( 3077 calls) s_psi : 4.54s CPU 4.53s WALL ( 3077 calls) g_psi : 0.18s CPU 0.16s WALL ( 2414 calls) cdiaghg : 32.08s CPU 32.53s WALL ( 3038 calls) cegterg:over : 5.00s CPU 4.86s WALL ( 2414 calls) cegterg:upda : 3.91s CPU 3.87s WALL ( 2414 calls) cegterg:last : 1.46s CPU 1.40s WALL ( 667 calls) cdiaghg:chol : 1.84s CPU 1.93s WALL ( 3038 calls) cdiaghg:inve : 1.30s CPU 1.30s WALL ( 3038 calls) cdiaghg:para : 2.16s CPU 2.33s WALL ( 6076 calls) Called by h_psi: h_psi:vloc : 65.57s CPU 66.57s WALL ( 3077 calls) h_psi:vnl : 11.40s CPU 11.63s WALL ( 3077 calls) add_vuspsi : 5.54s CPU 5.69s WALL ( 3077 calls) General routines calbec : 7.78s CPU 7.91s WALL ( 3701 calls) fft : 0.20s CPU 0.18s WALL ( 511 calls) ffts : 0.04s CPU 0.03s WALL ( 132 calls) fftw : 71.69s CPU 72.59s WALL ( 653944 calls) interpolate : 0.08s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 26.02s CPU 26.59s WALL ( 654587 calls) PWSCF : 2m33.93s CPU 2m38.45s WALL This run was terminated on: 21: 1:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=