Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 2 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 44 13 1875 824 133 Max 78 45 14 1878 837 136 Sum 2785 1617 481 67517 29859 4871 bravais-lattice index = 14 lattice parameter (alat) = 10.4063 a.u. unit-cell volume = 686.6154 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 47.0000 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)= 10.406343 celldm(2)= 1.000000 celldm(3)= 0.609283 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 0.609283 ) 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 1.641273 ) PseudoPot. # 1 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 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] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2051592), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4103183), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6154775), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8206366), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.2051592), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.4103183), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.6154775), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.8206366), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.2051592), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.4103183), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.6154775), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.8206366), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2051592), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.4103183), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.6154775), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.8206366), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.2051592), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.4103183), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.6154775), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.8206366), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.2051592), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.4103183), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.6154775), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.8206366), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 67517 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 29859 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 232, 72) NL pseudopotentials 0.34 Mb ( 116, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1878) G-vector shells 0.01 Mb ( 890) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 232, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.98922, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 11.6 secs total energy = -400.93069376 Ry Harris-Foulkes estimate = -402.87159614 Ry estimated scf accuracy < 2.48956963 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 5.2 total cpu time spent up to now is 22.5 secs total energy = -398.65345302 Ry Harris-Foulkes estimate = -406.71942157 Ry estimated scf accuracy < 32.19737362 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 4.9 total cpu time spent up to now is 32.3 secs total energy = -402.26750001 Ry Harris-Foulkes estimate = -403.18492522 Ry estimated scf accuracy < 4.35965163 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 2.7 total cpu time spent up to now is 38.3 secs total energy = -402.57480849 Ry Harris-Foulkes estimate = -402.61582449 Ry estimated scf accuracy < 0.32797362 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 5.4 total cpu time spent up to now is 48.2 secs total energy = -402.67847463 Ry Harris-Foulkes estimate = -402.69511702 Ry estimated scf accuracy < 0.08704052 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.9 total cpu time spent up to now is 53.6 secs total energy = -402.67680371 Ry Harris-Foulkes estimate = -402.68301225 Ry estimated scf accuracy < 0.02573902 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-05, avg # of iterations = 4.5 total cpu time spent up to now is 62.0 secs total energy = -402.68343505 Ry Harris-Foulkes estimate = -402.68546978 Ry estimated scf accuracy < 0.01496172 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 1.8 total cpu time spent up to now is 67.3 secs total energy = -402.68006673 Ry Harris-Foulkes estimate = -402.68402976 Ry estimated scf accuracy < 0.00950886 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 3.9 total cpu time spent up to now is 74.4 secs total energy = -402.68155473 Ry Harris-Foulkes estimate = -402.68160759 Ry estimated scf accuracy < 0.00026954 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-07, avg # of iterations = 5.1 total cpu time spent up to now is 85.0 secs total energy = -402.68185406 Ry Harris-Foulkes estimate = -402.68185893 Ry estimated scf accuracy < 0.00002873 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 3.5 total cpu time spent up to now is 93.2 secs total energy = -402.68185566 Ry Harris-Foulkes estimate = -402.68186491 Ry estimated scf accuracy < 0.00004531 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 98.1 secs total energy = -402.68185411 Ry Harris-Foulkes estimate = -402.68185666 Ry estimated scf accuracy < 0.00002619 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 103.0 secs total energy = -402.68185204 Ry Harris-Foulkes estimate = -402.68185460 Ry estimated scf accuracy < 0.00001941 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 108.0 secs total energy = -402.68185100 Ry Harris-Foulkes estimate = -402.68185244 Ry estimated scf accuracy < 0.00001304 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 3.1 total cpu time spent up to now is 114.1 secs total energy = -402.68185185 Ry Harris-Foulkes estimate = -402.68185190 Ry estimated scf accuracy < 0.00000722 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.9 total cpu time spent up to now is 120.2 secs total energy = -402.68185297 Ry Harris-Foulkes estimate = -402.68185236 Ry estimated scf accuracy < 0.00000522 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.1 secs total energy = -402.68185336 Ry Harris-Foulkes estimate = -402.68185308 Ry estimated scf accuracy < 0.00000628 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 130.1 secs total energy = -402.68184894 Ry Harris-Foulkes estimate = -402.68185341 Ry estimated scf accuracy < 0.00000664 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 4.0 total cpu time spent up to now is 139.9 secs total energy = -402.68185224 Ry Harris-Foulkes estimate = -402.68185263 Ry estimated scf accuracy < 0.00000307 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 144.8 secs total energy = -402.68185233 Ry Harris-Foulkes estimate = -402.68185228 Ry estimated scf accuracy < 0.00000248 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 149.7 secs total energy = -402.68185323 Ry Harris-Foulkes estimate = -402.68185233 Ry estimated scf accuracy < 0.00000258 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 154.7 secs total energy = -402.68185359 Ry Harris-Foulkes estimate = -402.68185330 Ry estimated scf accuracy < 0.00000476 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 159.6 secs total energy = -402.68185104 Ry Harris-Foulkes estimate = -402.68185364 Ry estimated scf accuracy < 0.00000585 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.4 total cpu time spent up to now is 166.8 secs total energy = -402.68185148 Ry Harris-Foulkes estimate = -402.68185165 Ry estimated scf accuracy < 0.00000025 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 4.6 total cpu time spent up to now is 177.3 secs total energy = -402.68185168 Ry Harris-Foulkes estimate = -402.68185187 Ry estimated scf accuracy < 0.00000044 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 3.4 total cpu time spent up to now is 184.0 secs total energy = -402.68185171 Ry Harris-Foulkes estimate = -402.68185172 Ry estimated scf accuracy < 0.00000004 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-11, avg # of iterations = 5.5 total cpu time spent up to now is 193.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3753 PWs) bands (ev): -30.5920 -30.5920 -30.5764 -30.5764 -12.1896 -12.1896 -11.9569 -11.9569 -11.8446 -11.8446 -11.5164 -11.5164 -11.4488 -11.4488 -11.4391 -11.4391 -9.7039 -9.7039 -8.8053 -8.8053 -8.4949 -8.4949 -8.4598 -8.4598 2.2887 2.2887 3.1644 3.1644 3.8179 3.8179 4.3505 4.3505 4.3697 4.3697 5.4635 5.4635 5.4692 5.4692 5.7764 5.7764 5.8127 5.8127 6.3499 6.3499 6.3671 6.3671 6.6884 6.6884 7.5872 7.5872 7.8961 7.8961 7.9167 7.9167 8.9155 8.9155 8.9589 8.9589 9.2067 9.2067 9.2318 9.2318 9.2976 9.2976 9.5711 9.5711 11.4960 11.4960 11.9073 11.9073 13.0028 13.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0097 0.0097 0.0015 0.0015 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 0.2052 ( 3734 PWs) bands (ev): -30.5863 -30.5863 -30.5713 -30.5713 -12.1582 -12.1582 -11.9225 -11.9225 -11.8720 -11.8720 -11.5688 -11.5688 -11.5075 -11.5075 -11.4839 -11.4839 -9.5566 -9.5566 -8.7742 -8.7742 -8.5418 -8.5418 -8.5098 -8.5098 2.3693 2.3693 3.2868 3.2868 3.8177 3.8177 4.3218 4.3218 4.3392 4.3392 5.2394 5.2394 5.3560 5.3560 5.3602 5.3602 5.8641 5.8641 6.3079 6.3079 6.3240 6.3240 6.7189 6.7189 7.7073 7.7073 7.9151 7.9151 8.1275 8.1275 8.8878 8.8878 8.9294 8.9294 9.2170 9.2170 9.2403 9.2403 9.3053 9.3053 9.5753 9.5753 11.7018 11.7018 11.8005 11.8005 13.3083 13.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0008 0.0008 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 0.4103 ( 3730 PWs) bands (ev): -30.5726 -30.5726 -30.5588 -30.5588 -12.1057 -12.1057 -12.0431 -12.0431 -11.7956 -11.7956 -11.6857 -11.6857 -11.6079 -11.6079 -11.4827 -11.4827 -9.2523 -9.2523 -8.7093 -8.7093 -8.6593 -8.6593 -8.6365 -8.6365 2.5751 2.5751 3.5832 3.5832 3.8113 3.8113 4.2493 4.2493 4.2624 4.2624 4.5281 4.5281 5.1276 5.1276 5.1292 5.1292 5.5215 5.5215 6.1998 6.1998 6.2136 6.2136 6.8077 6.8077 7.9428 7.9428 8.0903 8.0903 8.5882 8.5882 8.8289 8.8289 8.8591 8.8591 9.2378 9.2378 9.2507 9.2507 9.3147 9.3147 9.5925 9.5925 11.3853 11.3853 12.2188 12.2188 13.4488 13.4488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0004 0.0004 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 0.6155 ( 3730 PWs) bands (ev): -30.5588 -30.5588 -30.5464 -30.5464 -12.2771 -12.2771 -12.0474 -12.0474 -11.7308 -11.7308 -11.6917 -11.6917 -11.6428 -11.6428 -11.4636 -11.4636 -8.9765 -8.9765 -8.7905 -8.7905 -8.7733 -8.7733 -8.6601 -8.6601 2.8020 2.8020 3.7919 3.7919 3.8813 3.8813 3.9770 3.9770 4.1772 4.1772 4.1854 4.1854 4.9206 4.9206 4.9258 4.9258 5.1395 5.1395 6.0952 6.0952 6.1073 6.1073 6.9069 6.9069 7.9927 7.9927 8.6988 8.6988 8.7362 8.7362 8.7870 8.7870 9.0595 9.0595 9.2529 9.2529 9.2571 9.2571 9.3152 9.3152 9.6157 9.6157 10.5647 10.5647 12.8379 12.8379 13.0691 13.0691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8206 ( 3726 PWs) bands (ev): -30.5531 -30.5531 -30.5412 -30.5412 -12.3606 -12.3606 -12.0582 -12.0582 -11.7195 -11.7195 -11.6988 -11.6988 -11.5940 -11.5940 -11.4594 -11.4594 -8.8575 -8.8575 -8.8469 -8.8469 -8.8307 -8.8307 -8.6575 -8.6575 2.9051 2.9051 3.7705 3.7705 3.7776 3.7776 4.0082 4.0082 4.1480 4.1480 4.1550 4.1550 4.8375 4.8375 4.8447 4.8447 4.9844 4.9844 6.0550 6.0550 6.0664 6.0664 6.9479 6.9479 8.0111 8.0111 8.7122 8.7122 8.7580 8.7580 9.2132 9.2132 9.2256 9.2256 9.2992 9.2992 9.3037 9.3037 9.4641 9.4641 9.6209 9.6209 9.7048 9.7048 12.9625 12.9625 13.1777 13.1777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 3719 PWs) bands (ev): -30.5905 -30.5905 -30.5779 -30.5779 -12.1735 -12.1549 -11.9550 -11.9373 -11.8703 -11.8538 -11.5763 -11.5733 -11.4682 -11.4539 -11.4383 -11.4180 -9.5779 -9.5777 -8.7932 -8.7851 -8.5762 -8.5719 -8.5014 -8.4941 2.4848 2.4849 3.3549 3.3565 3.8794 3.8800 4.1379 4.1389 4.3390 4.3391 5.4452 5.4531 5.4928 5.4966 5.6554 5.6683 5.7587 5.7690 6.0140 6.0219 6.4175 6.4325 6.6467 6.6469 7.6045 7.6239 7.8625 7.8954 8.1850 8.1890 8.7083 8.7411 8.9100 8.9430 9.1313 9.1533 9.1898 9.2116 9.2698 9.2980 9.8631 9.8964 11.6773 11.6806 11.7788 11.7828 13.1460 13.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7139 0.3308 0.0328 0.0068 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2052 ( 3734 PWs) bands (ev): -30.5849 -30.5849 -30.5727 -30.5727 -12.1474 -12.1245 -11.9521 -11.9135 -11.8665 -11.8582 -11.6223 -11.5683 -11.5532 -11.5131 -11.4892 -11.4735 -9.4543 -9.4533 -8.7620 -8.7547 -8.6183 -8.6114 -8.5467 -8.5373 2.5593 2.5594 3.4584 3.4595 3.8786 3.8792 4.1257 4.1272 4.3174 4.3183 5.2197 5.2257 5.3258 5.3304 5.4365 5.4389 5.5854 5.5974 6.0769 6.0855 6.4005 6.4158 6.6752 6.6761 7.7306 7.7491 8.0121 8.0628 8.2118 8.2188 8.6762 8.7096 8.8881 8.9279 9.1211 9.1579 9.1996 9.2210 9.2881 9.3133 9.8668 9.8998 11.6236 11.6289 11.9664 11.9708 13.4209 13.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8407 0.2617 0.0162 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4103 ( 3741 PWs) bands (ev): -30.5713 -30.5713 -30.5601 -30.5601 -12.1041 -12.1004 -12.0358 -12.0258 -11.7984 -11.7703 -11.7172 -11.6750 -11.6270 -11.5948 -11.5126 -11.4967 -9.1978 -9.1954 -8.7322 -8.7205 -8.6921 -8.6832 -8.6555 -8.6444 2.7472 2.7474 3.7091 3.7095 3.8710 3.8717 4.0865 4.0888 4.2637 4.2646 4.5635 4.5674 5.0765 5.0781 5.1672 5.1681 5.3308 5.3424 5.9899 5.9965 6.2743 6.2884 6.7383 6.7409 8.0703 8.0771 8.1602 8.1896 8.4903 8.5211 8.6205 8.6514 8.8664 8.9418 9.1014 9.1542 9.2133 9.2424 9.3315 9.3514 9.8726 9.9050 11.3791 11.3907 12.4152 12.4204 13.3519 13.3592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9574 0.3167 0.0060 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6155 ( 3760 PWs) bands (ev): -30.5577 -30.5577 -30.5475 -30.5475 -12.2700 -12.2339 -12.0926 -12.0254 -11.7825 -11.7334 -11.6897 -11.6557 -11.6407 -11.6204 -11.4820 -11.4756 -8.9860 -8.9852 -8.8454 -8.8327 -8.7557 -8.7422 -8.6407 -8.6387 2.9497 2.9502 3.8512 3.8523 3.9647 3.9664 4.0074 4.0113 4.0727 4.0783 4.2130 4.2154 4.8280 4.8312 4.9607 4.9614 5.0555 5.0644 5.9056 5.9110 6.1235 6.1340 6.8038 6.8083 8.1438 8.1830 8.5080 8.5297 8.5824 8.6112 8.6911 8.7106 9.0775 9.1353 9.1487 9.2086 9.2662 9.3034 9.3744 9.3988 9.8728 9.9044 10.8013 10.8211 12.8485 12.8540 12.8966 12.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.6502 0.4104 0.0084 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.8206 ( 3736 PWs) bands (ev): -30.5520 -30.5520 -30.5423 -30.5423 -12.3462 -12.3143 -12.1137 -12.0466 -11.7746 -11.7166 -11.6975 -11.6614 -11.5817 -11.5778 -11.4721 -11.4668 -8.9369 -8.9350 -8.8943 -8.8904 -8.7560 -8.7401 -8.6365 -8.6280 3.0393 3.0401 3.8368 3.8396 3.8397 3.8433 4.0176 4.0221 4.0908 4.0927 4.1942 4.1950 4.7075 4.7118 4.9052 4.9058 4.9267 4.9356 5.8790 5.8829 6.0619 6.0686 6.8309 6.8362 8.1519 8.1920 8.4792 8.5052 8.6772 8.6885 8.8427 8.8674 9.0709 9.1395 9.3483 9.3698 9.3828 9.4097 9.4683 9.5448 9.8679 9.8990 10.2763 10.2994 12.7083 12.7153 13.1147 13.1220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.5782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3722 PWs) bands (ev): -30.5865 -30.5865 -30.5817 -30.5817 -12.1110 -12.0768 -12.0205 -11.9778 -11.8158 -11.8148 -11.6978 -11.6966 -11.4773 -11.4689 -11.4254 -11.4162 -9.2708 -9.2708 -8.9271 -8.9259 -8.6477 -8.6321 -8.5723 -8.5577 2.9864 2.9868 3.6031 3.6041 3.9133 3.9176 4.0421 4.0426 4.2386 4.2386 4.7785 4.7883 5.4962 5.4991 5.5049 5.5063 5.8221 5.8320 5.9313 5.9352 6.4779 6.4929 6.5431 6.5486 7.6588 7.6974 7.7487 7.7972 8.5858 8.6005 8.7015 8.7048 8.8854 8.9266 8.9807 8.9821 9.0321 9.0402 9.1097 9.1770 10.5019 10.5284 11.1476 11.1612 12.3821 12.3851 13.0260 13.0302 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 0.9997 0.9995 0.9242 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2052 ( 3729 PWs) bands (ev): -30.5811 -30.5811 -30.5764 -30.5764 -12.0979 -12.0540 -12.0226 -11.9656 -11.8101 -11.7848 -11.7157 -11.6653 -11.5593 -11.5389 -11.4801 -11.4738 -9.1976 -9.1946 -8.8967 -8.8917 -8.6698 -8.6545 -8.6040 -8.5893 3.0421 3.0425 3.6256 3.6269 3.9624 3.9659 4.0433 4.0441 4.2300 4.2311 4.7330 4.7411 5.2825 5.2833 5.3396 5.3414 5.6352 5.6383 5.8475 5.8496 6.4788 6.4914 6.5647 6.5696 7.8034 7.8405 7.9160 7.9668 8.5341 8.5939 8.6818 8.7096 8.8541 8.9046 8.9698 9.0113 9.0314 9.0603 9.1159 9.1874 10.5214 10.5487 11.1561 11.1715 12.5679 12.5688 13.2450 13.2469 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 0.9999 0.9997 0.9978 0.8859 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4103 ( 3739 PWs) bands (ev): -30.5678 -30.5678 -30.5635 -30.5635 -12.0975 -12.0941 -12.0140 -12.0044 -11.7973 -11.7656 -11.7082 -11.6678 -11.6468 -11.5976 -11.5605 -11.5305 -9.0539 -9.0478 -8.8739 -8.8635 -8.6882 -8.6821 -8.6647 -8.6569 3.1757 3.1760 3.6690 3.6708 4.0392 4.0416 4.0786 4.0827 4.2090 4.2103 4.5306 4.5347 4.9202 4.9236 4.9798 4.9851 5.3700 5.3720 5.6400 5.6437 6.3909 6.4033 6.5632 6.5700 8.1359 8.1742 8.2470 8.3110 8.4668 8.5491 8.6991 8.7110 8.8178 8.8711 8.9874 9.0527 9.0691 9.1010 9.1486 9.2267 10.5598 10.5886 11.1473 11.1667 12.8654 12.8735 13.2305 13.2430 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 0.9988 0.9959 0.9586 0.4123 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6155 ( 3759 PWs) bands (ev): -30.5545 -30.5545 -30.5507 -30.5507 -12.2215 -12.1560 -12.1493 -12.0622 -11.7974 -11.7606 -11.6823 -11.6647 -11.5952 -11.5617 -11.5314 -11.5102 -8.9805 -8.9777 -8.9293 -8.9216 -8.6924 -8.6846 -8.6426 -8.6392 3.3048 3.3051 3.6938 3.6959 4.0301 4.0304 4.1773 4.1820 4.2055 4.2114 4.2234 4.2277 4.6238 4.6292 4.7461 4.7532 5.1823 5.1836 5.5106 5.5129 6.2572 6.2681 6.5380 6.5457 8.3493 8.3641 8.3865 8.4084 8.5031 8.5596 8.7474 8.7995 8.8238 8.8592 9.1187 9.1305 9.2467 9.2854 9.3257 9.3744 10.5902 10.6200 11.0484 11.0714 12.6148 12.6308 12.8378 12.8522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8629 0.7260 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.8206 ( 3742 PWs) bands (ev): -30.5490 -30.5490 -30.5453 -30.5453 -12.2819 -12.2188 -12.1948 -12.1100 -11.7822 -11.7486 -11.6767 -11.6576 -11.5427 -11.5389 -11.5015 -11.4958 -8.9837 -8.9789 -8.9671 -8.9598 -8.6743 -8.6576 -8.6307 -8.6165 3.3545 3.3550 3.6981 3.7001 4.0236 4.0237 4.0599 4.0633 4.1853 4.1896 4.3534 4.3536 4.4019 4.4093 4.7002 4.7067 5.1115 5.1121 5.4742 5.4753 6.1976 6.2067 6.5260 6.5339 8.3314 8.3533 8.4171 8.4258 8.5328 8.5682 8.7615 8.8303 8.8453 8.8467 9.1554 9.1587 9.4486 9.4898 9.5211 9.5701 10.6013 10.6316 10.9171 10.9407 12.3258 12.3413 12.7047 12.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2978 0.2499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3734 PWs) bands (ev): -30.5892 -30.5892 -30.5790 -30.5790 -12.1673 -12.1517 -11.9811 -11.9469 -11.8530 -11.8460 -11.6155 -11.5896 -11.4642 -11.4444 -11.4310 -11.4263 -9.4817 -9.4783 -8.7924 -8.7871 -8.6159 -8.6119 -8.5486 -8.5453 2.6372 2.6379 3.5244 3.5270 3.9071 3.9084 3.9640 3.9649 4.4225 4.4238 5.4396 5.4516 5.4610 5.4662 5.5608 5.5688 5.8442 5.8472 5.9183 5.9261 6.1922 6.2001 6.5601 6.5620 7.6338 7.6562 7.8438 7.8830 8.2721 8.3182 8.8302 8.8397 8.9354 8.9709 9.0111 9.0352 9.1757 9.2118 9.2483 9.2845 9.9268 9.9468 11.4291 11.4369 12.0475 12.0481 13.2334 13.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0873 0.0067 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2052 ( 3729 PWs) bands (ev): -30.5837 -30.5837 -30.5738 -30.5738 -12.1401 -12.1204 -11.9863 -11.9360 -11.8400 -11.8277 -11.6528 -11.5939 -11.5331 -11.5159 -11.4948 -11.4707 -9.3712 -9.3692 -8.7587 -8.7538 -8.6470 -8.6414 -8.5976 -8.5937 2.7029 2.7036 3.6102 3.6122 3.9081 3.9097 3.9665 3.9673 4.4027 4.4042 5.1813 5.1893 5.3230 5.3338 5.4454 5.4515 5.5769 5.5886 5.8939 5.9014 6.2901 6.2916 6.5744 6.5769 7.7650 7.7879 8.0076 8.0539 8.2703 8.3191 8.8087 8.8224 8.9072 8.9444 9.0010 9.0230 9.1924 9.2297 9.2595 9.2965 9.9369 9.9582 11.4083 11.4186 12.2321 12.2350 13.4993 13.5022 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 0.9999 0.0273 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4103 ( 3743 PWs) bands (ev): -30.5702 -30.5702 -30.5612 -30.5612 -12.0996 -12.0968 -12.0367 -12.0189 -11.7861 -11.7687 -11.7398 -11.6683 -11.6415 -11.5826 -11.5190 -11.5091 -9.1485 -9.1466 -8.7341 -8.7316 -8.7164 -8.7109 -8.6737 -8.6699 2.8655 2.8664 3.8023 3.8029 3.9127 3.9155 3.9693 3.9702 4.3497 4.3513 4.5774 4.5819 5.0312 5.0390 5.2297 5.2337 5.2859 5.2974 5.8068 5.8148 6.2110 6.2115 6.6203 6.6244 8.0952 8.1223 8.2746 8.2940 8.3951 8.4503 8.7968 8.8192 8.8781 8.8972 8.9936 9.0046 9.2190 9.2604 9.2841 9.3234 9.9662 9.9924 11.2881 11.3048 12.6266 12.6329 13.3213 13.3295 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 0.0040 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6155 ( 3743 PWs) bands (ev): -30.5567 -30.5567 -30.5485 -30.5485 -12.2519 -12.2059 -12.1018 -12.0355 -11.7798 -11.7689 -11.6936 -11.6710 -11.6193 -11.5903 -11.4906 -11.4870 -9.0031 -8.9971 -8.8622 -8.8618 -8.7433 -8.7416 -8.6231 -8.6160 3.0339 3.0351 3.8511 3.8553 3.9670 3.9679 4.0435 4.0463 4.0900 4.0905 4.2935 4.2952 4.7285 4.7360 5.0549 5.0569 5.0578 5.0667 5.7193 5.7277 6.0887 6.0888 6.6782 6.6844 8.2340 8.2675 8.4538 8.5093 8.5105 8.5746 8.7955 8.8443 9.0903 9.1157 9.1192 9.1453 9.2373 9.2620 9.3453 9.3643 10.0158 10.0528 10.9180 10.9421 12.7050 12.7137 12.9752 12.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.8872 0.8583 0.4721 0.0010 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.8206 ( 3740 PWs) bands (ev): -30.5510 -30.5510 -30.5432 -30.5432 -12.3230 -12.2822 -12.1304 -12.0638 -11.7727 -11.7494 -11.6851 -11.6689 -11.5744 -11.5539 -11.4778 -11.4767 -8.9883 -8.9821 -8.9219 -8.9217 -8.7139 -8.7059 -8.6112 -8.5981 3.1053 3.1066 3.8310 3.8400 3.8960 3.8977 3.9654 3.9662 4.1633 4.1640 4.2695 4.2713 4.5812 4.5893 4.9719 4.9814 4.9883 4.9903 5.6873 5.6957 6.0383 6.0386 6.7061 6.7133 8.2318 8.2701 8.4933 8.5395 8.5620 8.5908 8.7851 8.8397 9.1869 9.2317 9.2433 9.2655 9.3971 9.4068 9.4397 9.4561 10.0536 10.0992 10.5367 10.5654 12.5020 12.5111 13.1165 13.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0404 0.0016 0.0007 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 k = 0.2000 0.4000-0.0000 ( 3731 PWs) bands (ev): -30.5860 -30.5860 -30.5821 -30.5821 -12.1362 -12.1154 -12.0657 -12.0326 -11.7804 -11.7499 -11.6859 -11.6499 -11.4718 -11.4637 -11.4196 -11.4155 -9.2327 -9.2255 -8.9399 -8.9310 -8.6578 -8.6426 -8.6090 -8.5964 3.0133 3.0146 3.4644 3.4661 4.0449 4.0504 4.2017 4.2032 4.3805 4.3827 4.8641 4.8734 5.4736 5.4800 5.5467 5.5540 5.7349 5.7477 5.8632 5.8716 6.2388 6.2558 6.3709 6.3810 7.6929 7.7232 7.7434 7.7855 8.5432 8.5990 8.7423 8.7677 8.9029 8.9642 9.0399 9.0622 9.0988 9.1069 9.1781 9.2185 10.3032 10.3271 10.8761 10.8945 12.5939 12.6015 13.1104 13.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9975 0.9646 0.9376 0.0742 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2052 ( 3728 PWs) bands (ev): -30.5806 -30.5806 -30.5768 -30.5768 -12.1135 -12.0859 -12.0558 -12.0116 -11.7766 -11.7387 -11.7018 -11.6437 -11.5485 -11.5355 -11.4788 -11.4696 -9.1562 -9.1502 -8.8963 -8.8868 -8.6843 -8.6694 -8.6466 -8.6340 3.0565 3.0578 3.4826 3.4844 4.0788 4.0836 4.2171 4.2190 4.3740 4.3767 4.8255 4.8330 5.2826 5.2890 5.3691 5.3773 5.5974 5.6012 5.7332 5.7411 6.2487 6.2626 6.3685 6.3778 7.8478 7.8787 7.9230 7.9656 8.5159 8.5738 8.7093 8.7382 8.8956 8.9535 9.0331 9.0747 9.1004 9.1181 9.1866 9.2276 10.3236 10.3477 10.8945 10.9142 12.7948 12.7985 13.3590 13.3648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9938 0.9602 0.8678 0.0412 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4103 ( 3737 PWs) bands (ev): -30.5674 -30.5674 -30.5639 -30.5639 -12.0941 -12.0902 -12.0283 -12.0132 -11.7939 -11.7777 -11.7276 -11.6867 -11.6249 -11.5720 -11.5475 -11.5250 -9.0206 -9.0161 -8.8603 -8.8518 -8.7149 -8.7084 -8.6904 -8.6862 3.1566 3.1579 3.5188 3.5209 4.1337 4.1375 4.2581 4.2605 4.3442 4.3489 4.6018 4.6073 4.9531 4.9631 5.0093 5.0177 5.3629 5.3642 5.5377 5.5448 6.1871 6.1973 6.3672 6.3754 8.1756 8.2205 8.2996 8.3580 8.4832 8.5496 8.6915 8.7256 8.8818 8.9312 9.0269 9.0897 9.1175 9.1501 9.1926 9.2464 10.3762 10.4009 10.9226 10.9450 13.0856 13.0917 13.3610 13.3707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9815 0.8730 0.3863 0.0268 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6155 ( 3742 PWs) bands (ev): -30.5541 -30.5541 -30.5510 -30.5510 -12.2031 -12.1477 -12.1330 -12.0689 -11.8008 -11.7790 -11.7111 -11.6880 -11.5764 -11.5442 -11.5262 -11.5080 -9.0018 -8.9921 -8.9468 -8.9384 -8.6819 -8.6736 -8.6291 -8.6193 3.2484 3.2497 3.5413 3.5435 4.1610 4.1650 4.1827 4.1870 4.2933 4.2945 4.3660 4.3733 4.6213 4.6314 4.8772 4.8843 5.2014 5.2028 5.4125 5.4179 6.1168 6.1252 6.3799 6.3884 8.2969 8.3187 8.3747 8.3906 8.6562 8.7348 8.8846 8.8972 8.9351 8.9912 9.1073 9.1350 9.2198 9.2452 9.2902 9.3325 10.4534 10.4805 10.9073 10.9305 12.6858 12.6997 12.9931 13.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9358 0.6552 0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.8206 ( 3754 PWs) bands (ev): -30.5486 -30.5486 -30.5456 -30.5456 -12.2612 -12.2042 -12.1846 -12.1172 -11.7812 -11.7618 -11.6937 -11.6756 -11.5422 -11.5219 -11.5032 -11.4939 -9.0271 -9.0145 -8.9988 -8.9883 -8.6415 -8.6284 -8.6011 -8.5850 3.2828 3.2840 3.5451 3.5473 4.0357 4.0384 4.1813 4.1859 4.2902 4.2947 4.3387 4.3432 4.5001 4.5084 4.8418 4.8484 5.1413 5.1430 5.3752 5.3802 6.0901 6.0975 6.3924 6.4012 8.2861 8.2967 8.3532 8.3680 8.6852 8.7574 8.9118 8.9292 8.9813 9.0569 9.1511 9.1676 9.3854 9.4280 9.4500 9.5052 10.5097 10.5408 10.8587 10.8806 12.3370 12.3519 12.8231 12.8363 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 0.9983 0.3679 0.1478 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 0.4000-0.0000 ( 3728 PWs) bands (ev): -30.5847 -30.5847 -30.5833 -30.5833 -12.1562 -12.1508 -12.1331 -12.1167 -11.7039 -11.6690 -11.6577 -11.6442 -11.4602 -11.4332 -11.4279 -11.4143 -9.1212 -9.1138 -8.9974 -8.9897 -8.6756 -8.6650 -8.6616 -8.6592 3.0954 3.0962 3.2511 3.2523 4.4584 4.4680 4.4966 4.4969 4.6022 4.6041 4.9260 4.9275 5.3317 5.3357 5.4343 5.4574 5.6472 5.6530 5.6606 5.6662 6.0539 6.0587 6.1073 6.1216 7.7290 7.7386 7.7474 7.7548 8.6487 8.6665 8.7072 8.7158 9.0714 9.0849 9.1068 9.1172 9.1765 9.1776 9.2148 9.2317 10.1393 10.1451 10.3841 10.4042 12.9771 12.9866 13.1824 13.1845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9869 0.9379 0.8760 0.0829 0.0766 0.0054 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2052 ( 3723 PWs) bands (ev): -30.5794 -30.5794 -30.5779 -30.5779 -12.1242 -12.1172 -12.1065 -12.0848 -11.7160 -11.6809 -11.6772 -11.6528 -11.5302 -11.4964 -11.4910 -11.4699 -9.0434 -9.0365 -8.9265 -8.9183 -8.7150 -8.7119 -8.7117 -8.7013 3.1192 3.1200 3.2665 3.2677 4.4721 4.4820 4.5173 4.5175 4.6127 4.6150 4.8848 4.8875 5.2439 5.2474 5.2787 5.3003 5.5154 5.5256 5.5786 5.5829 5.9559 5.9572 6.0194 6.0348 7.9239 7.9295 7.9354 7.9538 8.6121 8.6289 8.6657 8.6714 9.0642 9.0848 9.1047 9.1146 9.1855 9.1883 9.2337 9.2463 10.1553 10.1618 10.4045 10.4250 13.2306 13.2373 13.4851 13.4874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9871 0.9463 0.8951 0.0445 0.0364 0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4103 ( 3727 PWs) bands (ev): -30.5663 -30.5663 -30.5650 -30.5650 -12.0848 -12.0766 -12.0535 -12.0373 -11.7895 -11.7690 -11.7586 -11.7292 -11.5735 -11.5388 -11.5379 -11.5269 -8.9328 -8.9326 -8.8453 -8.8441 -8.7728 -8.7712 -8.7405 -8.7380 3.1726 3.1733 3.2988 3.3000 4.4295 4.4393 4.5598 4.5604 4.6017 4.6049 4.6274 4.6308 4.9299 4.9499 5.1052 5.1092 5.2732 5.2813 5.4058 5.4076 5.8707 5.8727 5.9811 5.9919 8.3096 8.3579 8.4001 8.4320 8.5394 8.5732 8.6044 8.6183 9.0470 9.0716 9.0962 9.1074 9.1838 9.1978 9.2422 9.2548 10.2093 10.2187 10.4593 10.4796 13.5752 13.5769 13.7197 13.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9950 0.9706 0.9354 0.0501 0.0185 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6155 ( 3732 PWs) bands (ev): -30.5532 -30.5532 -30.5520 -30.5520 -12.1584 -12.1293 -12.1110 -12.0942 -11.8014 -11.7879 -11.7611 -11.7345 -11.5423 -11.5228 -11.5211 -11.5129 -9.0139 -9.0046 -8.9855 -8.9851 -8.6424 -8.6420 -8.6215 -8.6125 3.2194 3.2201 3.3236 3.3249 4.2082 4.2102 4.2423 4.2458 4.5714 4.5741 4.6358 4.6383 4.6916 4.7039 5.0611 5.0657 5.1139 5.1182 5.2255 5.2258 5.9273 5.9293 6.0603 6.0684 8.3281 8.3797 8.4333 8.4498 8.8789 8.9440 8.9892 9.0056 9.0652 9.0743 9.0997 9.1015 9.1941 9.2279 9.2523 9.2542 10.3287 10.3451 10.5469 10.5628 13.0327 13.0434 13.2808 13.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9940 0.9622 0.9571 0.0241 0.0021 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.8206 ( 3746 PWs) bands (ev): -30.5477 -30.5477 -30.5466 -30.5466 -12.2112 -12.1785 -12.1695 -12.1445 -11.7749 -11.7657 -11.7338 -11.7128 -11.5228 -11.5080 -11.5055 -11.4986 -9.0668 -9.0557 -9.0486 -9.0484 -8.5828 -8.5807 -8.5696 -8.5579 3.2368 3.2374 3.3313 3.3326 4.0438 4.0451 4.1213 4.1221 4.5682 4.5717 4.6351 4.6389 4.6429 4.6505 5.0422 5.0450 5.0780 5.0840 5.1381 5.1395 5.9702 5.9720 6.1153 6.1229 8.2890 8.3382 8.3909 8.4077 8.9777 9.0279 9.0332 9.0631 9.0814 9.0954 9.1946 9.2004 9.3097 9.3401 9.3509 9.3591 10.4414 10.4638 10.6228 10.6330 12.6359 12.6488 12.9847 12.9901 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 0.9998 0.9997 0.9973 0.9899 0.9722 0.0232 0.0154 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 9.1438 ev ! total energy = -402.68185174 Ry Harris-Foulkes estimate = -402.68185174 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -77.88533295 Ry hartree contribution = 81.74156865 Ry xc contribution = -115.59162621 Ry ewald contribution = -290.94563729 Ry smearing contrib. (-TS) = -0.00082395 Ry convergence has been achieved in 27 iterations Writing output data file CaFeO2.save init_run : 5.74s CPU 3.09s WALL ( 1 calls) electrons : 344.47s CPU 188.21s WALL ( 1 calls) Called by init_run: wfcinit : 4.51s CPU 2.40s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 288.55s CPU 157.53s WALL ( 27 calls) sum_band : 47.65s CPU 26.05s WALL ( 27 calls) v_of_rho : 0.35s CPU 0.17s WALL ( 28 calls) v_h : 0.04s CPU 0.01s WALL ( 28 calls) v_xc : 0.32s CPU 0.16s WALL ( 28 calls) newd : 7.68s CPU 4.29s WALL ( 28 calls) mix_rho : 0.35s CPU 0.20s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.46s WALL ( 1650 calls) cegterg : 278.77s CPU 152.61s WALL ( 810 calls) Called by sum_band: sum_band:bec : 13.12s CPU 6.65s WALL ( 810 calls) addusdens : 2.76s CPU 1.79s WALL ( 27 calls) Called by *egterg: h_psi : 151.45s CPU 85.51s WALL ( 3193 calls) s_psi : 18.39s CPU 9.42s WALL ( 3193 calls) g_psi : 0.29s CPU 0.13s WALL ( 2353 calls) cdiaghg : 86.06s CPU 45.49s WALL ( 3163 calls) cegterg:over : 10.30s CPU 5.32s WALL ( 2353 calls) cegterg:upda : 6.77s CPU 3.62s WALL ( 2353 calls) cegterg:last : 2.39s CPU 1.44s WALL ( 832 calls) cdiaghg:chol : 4.90s CPU 2.57s WALL ( 3163 calls) cdiaghg:inve : 3.01s CPU 1.64s WALL ( 3163 calls) cdiaghg:para : 5.17s CPU 2.96s WALL ( 6326 calls) Called by h_psi: h_psi:vloc : 118.84s CPU 68.65s WALL ( 3193 calls) h_psi:vnl : 32.27s CPU 16.67s WALL ( 3193 calls) add_vuspsi : 19.92s CPU 10.08s WALL ( 3193 calls) General routines calbec : 16.86s CPU 8.99s WALL ( 4003 calls) fft : 0.84s CPU 0.45s WALL ( 852 calls) ffts : 0.17s CPU 0.08s WALL ( 220 calls) fftw : 134.30s CPU 77.40s WALL ( 722608 calls) interpolate : 0.32s CPU 0.16s WALL ( 220 calls) Parallel routines fft_scatter : 61.72s CPU 34.94s WALL ( 723680 calls) PWSCF : 5m54.47s CPU 3m16.64s WALL This run was terminated on: 2:37:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=