Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 20 6 2301 1007 158 Max 36 21 7 2314 1031 166 Sum 1279 737 217 83051 36655 5809 bravais-lattice index = 14 lattice parameter (alat) = 6.9183 a.u. unit-cell volume = 842.4396 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 6.918287 celldm(2)= 1.036056 celldm(3)= 2.455613 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 1.036056 0.000000 ) a(3) = ( 0.000000 0.000000 2.455613 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.965199 -0.000000 ) b(3) = ( 0.000000 0.000000 0.407230 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Tl 13.00 204.38330 Tl( 1.00) Cu 11.00 63.54600 Cu( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1357434), wk = 0.0136054 k( 3) = ( 0.0000000 0.1378856 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1378856 0.1357434), wk = 0.0272109 k( 5) = ( 0.0000000 0.2757712 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2757712 0.1357434), wk = 0.0272109 k( 7) = ( 0.0000000 0.4136567 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4136567 0.1357434), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.1357434), wk = 0.0272109 k( 11) = ( 0.1428571 0.1378856 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1378856 0.1357434), wk = 0.0544218 k( 13) = ( 0.1428571 0.2757712 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2757712 0.1357434), wk = 0.0544218 k( 15) = ( 0.1428571 0.4136567 -0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4136567 0.1357434), wk = 0.0544218 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.1357434), wk = 0.0272109 k( 19) = ( 0.2857143 0.1378856 -0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1378856 0.1357434), wk = 0.0544218 k( 21) = ( 0.2857143 0.2757712 -0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2757712 0.1357434), wk = 0.0544218 k( 23) = ( 0.2857143 0.4136567 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4136567 0.1357434), wk = 0.0544218 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.1357434), wk = 0.0272109 k( 27) = ( 0.4285714 0.1378856 -0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1378856 0.1357434), wk = 0.0544218 k( 29) = ( 0.4285714 0.2757712 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2757712 0.1357434), wk = 0.0544218 k( 31) = ( 0.4285714 0.4136567 -0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4136567 0.1357434), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 13) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0544218 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0272109 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0136054 k( 18) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0272109 k( 19) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0272109 k( 20) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0544218 k( 21) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 22) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 23) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 24) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0544218 k( 25) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0136054 k( 26) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0272109 k( 27) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0272109 k( 28) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0544218 k( 29) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0272109 k( 30) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0544218 k( 31) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 32) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 83051 G-vectors FFT dimensions: ( 40, 45, 100) Smooth grid: 36655 G-vectors FFT dimensions: ( 32, 32, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 278, 88) NL pseudopotentials 0.44 Mb ( 139, 206) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2314) G-vector shells 0.01 Mb ( 1175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 278, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.55 Mb ( 206, 2, 88) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 73.98258, renormalised to 74.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 13.8 secs total energy = -539.13686518 Ry Harris-Foulkes estimate = -542.64651127 Ry estimated scf accuracy < 4.32943694 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 4.4 total cpu time spent up to now is 22.6 secs total energy = -539.09178435 Ry Harris-Foulkes estimate = -546.42373688 Ry estimated scf accuracy < 20.85892065 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 4.2 total cpu time spent up to now is 30.9 secs total energy = -540.12239220 Ry Harris-Foulkes estimate = -543.47417290 Ry estimated scf accuracy < 17.56259496 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 3.1 total cpu time spent up to now is 36.4 secs total energy = -541.80351074 Ry Harris-Foulkes estimate = -541.97430343 Ry estimated scf accuracy < 1.15655930 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 42.6 secs total energy = -541.93879378 Ry Harris-Foulkes estimate = -541.99455961 Ry estimated scf accuracy < 0.35173796 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 3.4 total cpu time spent up to now is 48.1 secs total energy = -541.95141707 Ry Harris-Foulkes estimate = -541.98819698 Ry estimated scf accuracy < 0.13025386 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.8 total cpu time spent up to now is 54.9 secs total energy = -541.96815891 Ry Harris-Foulkes estimate = -541.98930448 Ry estimated scf accuracy < 0.13648228 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 1.1 total cpu time spent up to now is 59.3 secs total energy = -541.97453931 Ry Harris-Foulkes estimate = -541.97941739 Ry estimated scf accuracy < 0.03970542 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 4.2 total cpu time spent up to now is 65.1 secs total energy = -541.97738377 Ry Harris-Foulkes estimate = -541.97909379 Ry estimated scf accuracy < 0.02389420 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 69.9 secs total energy = -541.97799569 Ry Harris-Foulkes estimate = -541.97812097 Ry estimated scf accuracy < 0.00067922 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-07, avg # of iterations = 7.1 total cpu time spent up to now is 80.4 secs total energy = -541.97819132 Ry Harris-Foulkes estimate = -541.97825477 Ry estimated scf accuracy < 0.00081720 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 84.7 secs total energy = -541.97820117 Ry Harris-Foulkes estimate = -541.97821456 Ry estimated scf accuracy < 0.00005554 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.5 secs total energy = -541.97819788 Ry Harris-Foulkes estimate = -541.97821007 Ry estimated scf accuracy < 0.00003779 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 2.8 total cpu time spent up to now is 96.1 secs total energy = -541.97820213 Ry Harris-Foulkes estimate = -541.97820354 Ry estimated scf accuracy < 0.00001135 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.9 total cpu time spent up to now is 101.5 secs total energy = -541.97820274 Ry Harris-Foulkes estimate = -541.97820337 Ry estimated scf accuracy < 0.00000676 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-09, avg # of iterations = 1.3 total cpu time spent up to now is 105.9 secs total energy = -541.97820279 Ry Harris-Foulkes estimate = -541.97820300 Ry estimated scf accuracy < 0.00000176 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 2.7 total cpu time spent up to now is 111.1 secs total energy = -541.97820298 Ry Harris-Foulkes estimate = -541.97820303 Ry estimated scf accuracy < 0.00000136 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 115.5 secs total energy = -541.97820300 Ry Harris-Foulkes estimate = -541.97820301 Ry estimated scf accuracy < 0.00000012 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 3.6 total cpu time spent up to now is 121.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4581 PWs) bands (ev): -23.6158 -23.6158 -23.5889 -23.5889 -9.6337 -9.6337 -8.4384 -8.4384 -7.8894 -7.8894 -7.7321 -7.7321 -7.0330 -7.0330 -6.3465 -6.3465 -6.1276 -6.1276 -5.2415 -5.2415 -5.2148 -5.2148 -5.1699 -5.1699 -4.7297 -4.7297 -2.3948 -2.3948 -2.2538 -2.2538 -0.3284 -0.3284 -0.2300 -0.2300 -0.1401 -0.1401 4.0083 4.0083 4.4986 4.4986 4.5773 4.5773 4.8891 4.8891 5.7103 5.7103 6.0323 6.0323 6.1881 6.1881 6.5370 6.5370 6.6678 6.6678 6.8234 6.8234 6.8388 6.8388 6.8948 6.8948 7.0528 7.0528 7.7912 7.7912 7.8464 7.8464 7.9033 7.9033 8.0225 8.0225 8.0893 8.0893 8.1478 8.1478 8.1847 8.1847 10.7786 10.7786 13.8396 13.8396 14.8046 14.8046 15.0469 15.0469 15.1353 15.1353 16.0003 16.0003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1357 ( 4581 PWs) bands (ev): -23.6153 -23.6153 -23.5894 -23.5894 -9.6286 -9.6286 -8.4318 -8.4318 -7.8940 -7.8940 -7.7363 -7.7363 -7.0967 -7.0967 -6.2660 -6.2660 -6.1582 -6.1582 -5.2325 -5.2325 -5.1689 -5.1689 -5.1068 -5.1068 -4.8347 -4.8347 -2.3948 -2.3948 -2.2556 -2.2556 -0.3287 -0.3287 -0.2315 -0.2315 -0.1402 -0.1402 4.0033 4.0033 4.5008 4.5008 4.5785 4.5785 4.9940 4.9940 5.7103 5.7103 6.0189 6.0189 6.1205 6.1205 6.1816 6.1816 6.8135 6.8135 6.8383 6.8383 6.8908 6.8908 7.0518 7.0518 7.1372 7.1372 7.6294 7.6294 7.6792 7.6792 8.0179 8.0179 8.0401 8.0401 8.0982 8.0982 8.1367 8.1367 8.1756 8.1756 11.0396 11.0396 13.8364 13.8364 14.1342 14.1342 14.7693 14.7693 16.0243 16.0243 16.2836 16.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1379-0.0000 ( 4569 PWs) bands (ev): -23.6097 -23.6097 -23.5835 -23.5835 -9.5579 -9.5579 -8.4817 -8.4817 -7.9627 -7.9627 -7.8006 -7.8006 -7.0117 -7.0117 -6.3208 -6.3208 -6.0900 -6.0900 -5.2448 -5.2448 -5.1912 -5.1912 -5.1128 -5.1128 -4.7533 -4.7533 -2.3959 -2.3959 -2.2602 -2.2602 -0.3290 -0.3290 -0.2396 -0.2396 -0.1576 -0.1576 3.7648 3.7648 4.1104 4.1104 4.5943 4.5943 4.8871 4.8871 5.6058 5.6058 5.7979 5.7979 6.0874 6.0874 6.6008 6.6008 6.6682 6.6682 6.7810 6.7810 6.9410 6.9410 7.1090 7.1090 7.1915 7.1915 7.8268 7.8268 7.8923 7.8923 7.9432 7.9432 8.0674 8.0674 8.1188 8.1188 8.1637 8.1637 8.1809 8.1809 11.1151 11.1151 14.1653 14.1653 15.0183 15.0183 15.1094 15.1094 15.2103 15.2103 16.1717 16.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1379 0.1357 ( 4588 PWs) bands (ev): -23.6092 -23.6092 -23.5839 -23.5839 -9.5529 -9.5529 -8.4675 -8.4675 -8.0050 -8.0050 -7.7721 -7.7721 -7.0780 -7.0780 -6.2359 -6.2359 -6.1204 -6.1204 -5.1906 -5.1906 -5.1750 -5.1750 -5.0721 -5.0721 -4.8576 -4.8576 -2.3959 -2.3959 -2.2606 -2.2606 -0.3289 -0.3289 -0.2386 -0.2386 -0.1575 -0.1575 3.7902 3.7902 4.0730 4.0730 4.5955 4.5955 5.0132 5.0132 5.5755 5.5755 5.6386 5.6386 6.0794 6.0794 6.3434 6.3434 6.7782 6.7782 6.9026 6.9026 7.0980 7.0980 7.1820 7.1820 7.2164 7.2164 7.6685 7.6685 7.7135 7.7135 7.8652 7.8652 8.0730 8.0730 8.1472 8.1472 8.1824 8.1824 8.3819 8.3819 11.2417 11.2417 14.1469 14.1469 14.4456 14.4456 14.9719 14.9719 15.9793 15.9793 16.3424 16.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2758-0.0000 ( 4598 PWs) bands (ev): -23.5958 -23.5958 -23.5712 -23.5712 -9.3697 -9.3697 -8.5819 -8.5819 -8.1221 -8.1221 -7.9520 -7.9520 -6.9589 -6.9589 -6.2658 -6.2658 -6.0180 -6.0180 -5.2317 -5.2317 -5.1032 -5.1032 -5.0512 -5.0512 -4.8007 -4.8007 -2.4021 -2.4021 -2.2756 -2.2756 -0.3387 -0.3387 -0.2841 -0.2841 -0.1657 -0.1657 3.1939 3.1939 3.5446 3.5446 4.6605 4.6605 4.8347 4.8347 5.3660 5.3660 5.5118 5.5118 6.0447 6.0447 6.5494 6.5494 6.6701 6.6701 6.7568 6.7568 6.8617 6.8617 7.1857 7.1857 7.3430 7.3430 7.7792 7.7792 7.9682 7.9682 8.0291 8.0291 8.1160 8.1160 8.2166 8.2166 8.2750 8.2750 8.7685 8.7685 11.8215 11.8215 14.6475 14.6475 14.8854 14.8854 15.1628 15.1628 15.7811 15.7811 16.5600 16.5600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 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 0.2758 0.1357 ( 4595 PWs) bands (ev): -23.5955 -23.5955 -23.5716 -23.5716 -9.3598 -9.3598 -8.5552 -8.5552 -8.2593 -8.2593 -7.8290 -7.8290 -7.0276 -7.0276 -6.2015 -6.2015 -6.0370 -6.0370 -5.1901 -5.1901 -5.0945 -5.0945 -5.0194 -5.0194 -4.8830 -4.8830 -2.4019 -2.4019 -2.2739 -2.2739 -0.3378 -0.3378 -0.2809 -0.2809 -0.1635 -0.1635 3.2550 3.2550 3.4744 3.4744 4.6626 4.6626 4.9264 4.9264 5.2799 5.2799 5.3786 5.3786 6.0424 6.0424 6.3970 6.3970 6.6782 6.6782 6.8264 6.8264 7.1346 7.1346 7.2555 7.2555 7.3123 7.3123 7.7122 7.7122 7.8139 7.8139 8.0119 8.0119 8.0711 8.0711 8.2706 8.2706 8.4510 8.4510 8.7803 8.7803 11.7503 11.7503 14.6967 14.6967 14.8841 14.8841 15.1925 15.1925 15.8008 15.8008 16.4234 16.4235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 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 0.4137-0.0000 ( 4616 PWs) bands (ev): -23.5847 -23.5847 -23.5613 -23.5613 -9.2057 -9.2057 -8.5993 -8.5993 -8.3139 -8.3139 -8.0694 -8.0694 -6.9114 -6.9114 -6.2203 -6.2203 -5.9708 -5.9708 -5.1972 -5.1972 -5.0569 -5.0569 -5.0111 -5.0111 -4.8333 -4.8333 -2.4111 -2.4111 -2.2888 -2.2888 -0.3622 -0.3622 -0.3263 -0.3263 -0.1511 -0.1511 2.7279 2.7279 3.2677 3.2677 4.7191 4.7191 4.7873 4.7873 5.1360 5.1360 5.4253 5.4253 6.0147 6.0147 6.3852 6.3852 6.5353 6.5353 6.7634 6.7634 6.9905 6.9905 7.1644 7.1644 7.2009 7.2009 7.6698 7.6698 8.0632 8.0632 8.0885 8.0885 8.2881 8.2881 8.3736 8.3736 8.4589 8.4589 9.2423 9.2423 12.5920 12.5920 13.5300 13.5300 15.2595 15.2595 15.3851 15.3851 16.3652 16.3652 16.3945 16.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4137 0.1357 ( 4617 PWs) bands (ev): -23.5844 -23.5844 -23.5617 -23.5617 -9.1677 -9.1677 -8.6079 -8.6079 -8.4810 -8.4810 -7.8929 -7.8929 -6.9786 -6.9786 -6.1787 -6.1787 -5.9836 -5.9836 -5.1636 -5.1636 -5.1054 -5.1054 -4.9781 -4.9781 -4.8526 -4.8526 -2.4111 -2.4111 -2.2866 -2.2866 -0.3596 -0.3596 -0.3245 -0.3245 -0.1463 -0.1463 2.7668 2.7668 3.2268 3.2268 4.7041 4.7041 4.7822 4.7822 5.1434 5.1434 5.2812 5.2812 6.0099 6.0099 6.4409 6.4409 6.5040 6.5040 6.7151 6.7151 7.0953 7.0953 7.1825 7.1825 7.2856 7.2856 7.6513 7.6513 8.0810 8.0810 8.1045 8.1045 8.2259 8.2259 8.4435 8.4435 8.6016 8.6016 9.0979 9.0979 12.4829 12.4829 13.5700 13.5700 15.1685 15.1685 15.4567 15.4567 16.2869 16.2869 16.5908 16.5908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 4569 PWs) bands (ev): -23.6071 -23.6071 -23.5811 -23.5811 -9.5432 -9.5432 -8.4673 -8.4673 -7.9637 -7.9637 -7.7927 -7.7927 -7.0106 -7.0106 -6.3191 -6.3191 -6.1100 -6.1100 -5.2571 -5.2571 -5.1940 -5.1940 -5.1183 -5.1183 -4.7642 -4.7642 -2.3926 -2.3926 -2.2618 -2.2618 -0.3221 -0.3221 -0.2346 -0.2346 -0.1712 -0.1712 3.8034 3.8034 4.0324 4.0324 4.5104 4.5104 4.8549 4.8549 5.6081 5.6081 5.7687 5.7687 6.1183 6.1183 6.6198 6.6198 6.6652 6.6652 6.8394 6.8394 6.9278 6.9278 7.0661 7.0661 7.2618 7.2618 7.8181 7.8181 7.9166 7.9166 7.9390 7.9390 7.9791 7.9791 8.0977 8.0977 8.1498 8.1498 8.2214 8.2214 11.1428 11.1428 14.2533 14.2533 14.9110 14.9110 15.1805 15.1805 15.3812 15.3812 16.2575 16.2575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0000 0.1357 ( 4586 PWs) bands (ev): -23.6067 -23.6067 -23.5815 -23.5815 -9.5381 -9.5381 -8.4589 -8.4589 -7.9780 -7.9780 -7.7882 -7.7882 -7.0738 -7.0738 -6.2384 -6.2384 -6.1376 -6.1376 -5.2102 -5.2102 -5.1787 -5.1787 -5.0704 -5.0704 -4.8672 -4.8672 -2.3926 -2.3926 -2.2621 -2.2621 -0.3219 -0.3219 -0.2337 -0.2337 -0.1712 -0.1712 3.8332 3.8332 3.9965 3.9965 4.5118 4.5118 4.9932 4.9932 5.5130 5.5130 5.6268 5.6268 6.1105 6.1105 6.3868 6.3868 6.8193 6.8193 6.9133 6.9133 7.0929 7.0929 7.1426 7.1426 7.2681 7.2681 7.6734 7.6734 7.7483 7.7483 7.7909 7.7909 8.0388 8.0388 8.1195 8.1195 8.2367 8.2367 8.3798 8.3798 11.2484 11.2484 14.2549 14.2549 14.4529 14.4529 14.9861 14.9861 16.0958 16.0958 16.4240 16.4240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1379-0.0000 ( 4596 PWs) bands (ev): -23.6012 -23.6012 -23.5757 -23.5757 -9.4710 -9.4710 -8.4785 -8.4785 -8.0397 -8.0397 -7.8312 -7.8312 -6.9964 -6.9964 -6.2950 -6.2950 -6.1123 -6.1123 -5.2591 -5.2591 -5.1849 -5.1849 -5.0931 -5.0931 -4.7820 -4.7820 -2.3900 -2.3900 -2.2648 -2.2648 -0.3212 -0.3212 -0.2575 -0.2575 -0.1584 -0.1584 3.6895 3.6895 4.0325 4.0325 4.1288 4.1288 4.8717 4.8717 5.3254 5.3254 5.6808 5.6808 5.9036 5.9036 6.6413 6.6413 6.6817 6.6817 6.9836 6.9836 7.0463 7.0463 7.1263 7.1263 7.3943 7.3943 7.6084 7.6084 7.7259 7.7259 7.8872 7.8872 7.9978 7.9978 8.1323 8.1323 8.4589 8.4589 8.6903 8.6903 11.3946 11.3946 14.5695 14.5695 15.1550 15.1550 15.2877 15.2877 15.3889 15.3889 16.3550 16.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5078 0.5078 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 = 0.1429 0.1379 0.1357 ( 4585 PWs) bands (ev): -23.6007 -23.6007 -23.5762 -23.5762 -9.4654 -9.4654 -8.4745 -8.4745 -8.0413 -8.0413 -7.8353 -7.8353 -7.0575 -7.0575 -6.2343 -6.2343 -6.1161 -6.1161 -5.2236 -5.2236 -5.1604 -5.1604 -5.0566 -5.0566 -4.8782 -4.8782 -2.3898 -2.3898 -2.2642 -2.2642 -0.3208 -0.3208 -0.2549 -0.2549 -0.1578 -0.1578 3.7401 3.7401 3.9888 3.9888 4.1114 4.1114 5.0104 5.0104 5.3230 5.3230 5.5035 5.5035 5.7056 5.7056 6.7128 6.7128 6.7522 6.7522 7.0453 7.0453 7.1294 7.1294 7.2514 7.2514 7.3937 7.3937 7.4745 7.4745 7.6198 7.6198 7.8142 7.8142 8.0469 8.0469 8.2580 8.2580 8.4475 8.4475 8.7005 8.7005 11.4287 11.4287 14.5460 14.5460 14.7499 14.7499 15.1958 15.1958 16.0552 16.0552 16.4351 16.4351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3280 0.3280 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 = 0.1429 0.2758-0.0000 ( 4581 PWs) bands (ev): -23.5877 -23.5877 -23.5637 -23.5637 -9.2905 -9.2905 -8.5282 -8.5282 -8.1838 -8.1838 -7.9251 -7.9251 -6.9666 -6.9666 -6.2573 -6.2573 -6.0915 -6.0915 -5.2577 -5.2577 -5.1507 -5.1507 -5.0724 -5.0724 -4.8201 -4.8201 -2.3823 -2.3823 -2.2748 -2.2748 -0.3318 -0.3318 -0.2823 -0.2823 -0.1415 -0.1415 3.1907 3.1907 3.6161 3.6161 4.0947 4.0947 4.8647 4.8647 4.8910 4.8910 5.4089 5.4089 5.8687 5.8687 6.5476 6.5476 6.6786 6.6786 6.9333 6.9333 7.1597 7.1597 7.2137 7.2137 7.4798 7.4798 7.7507 7.7507 7.7943 7.7943 7.9184 7.9184 8.0266 8.0266 8.1147 8.1147 8.7514 8.7514 9.2621 9.2621 12.0168 12.0168 14.7320 14.7320 15.2835 15.2835 15.3818 15.3818 15.8856 15.8856 16.3649 16.3649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0114 0.0114 0.0000 0.0000 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 = 0.1429 0.2758 0.1357 ( 4591 PWs) bands (ev): -23.5873 -23.5873 -23.5641 -23.5641 -9.2790 -9.2790 -8.5215 -8.5215 -8.2574 -8.2574 -7.8524 -7.8524 -7.0197 -7.0197 -6.2531 -6.2531 -6.0539 -6.0539 -5.2555 -5.2555 -5.1397 -5.1397 -5.0309 -5.0309 -4.8813 -4.8813 -2.3820 -2.3820 -2.2730 -2.2730 -0.3306 -0.3306 -0.2784 -0.2784 -0.1391 -0.1391 3.2469 3.2469 3.5653 3.5653 4.0807 4.0807 4.8720 4.8720 4.9639 4.9639 5.2943 5.2943 5.5833 5.5833 6.6294 6.6294 6.9176 6.9176 7.0111 7.0111 7.1406 7.1406 7.2806 7.2806 7.4612 7.4612 7.6695 7.6695 7.7719 7.7719 7.8650 7.8650 8.0901 8.0901 8.2187 8.2187 8.6794 8.6794 9.2793 9.2793 11.9148 11.9148 14.8159 14.8159 15.2022 15.2022 15.4939 15.4939 15.8864 15.8864 16.4238 16.4238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6979 0.6979 0.0000 0.0000 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 = 0.1429 0.4137-0.0000 ( 4602 PWs) bands (ev): -23.5769 -23.5769 -23.5541 -23.5541 -9.1236 -9.1236 -8.5659 -8.5659 -8.3092 -8.3092 -8.0056 -8.0056 -6.9447 -6.9447 -6.2329 -6.2329 -6.0588 -6.0588 -5.2368 -5.2368 -5.1495 -5.1495 -5.0620 -5.0620 -4.8497 -4.8497 -2.3721 -2.3721 -2.2883 -2.2883 -0.3403 -0.3403 -0.3028 -0.3028 -0.1266 -0.1266 2.7053 2.7053 3.3836 3.3836 4.2148 4.2148 4.5272 4.5272 4.8239 4.8239 5.2987 5.2987 5.8773 5.8773 6.4326 6.4326 6.6363 6.6363 7.0450 7.0450 7.1623 7.1623 7.1942 7.1942 7.3984 7.3984 7.6793 7.6793 8.0604 8.0604 8.0843 8.0843 8.1325 8.1325 8.2506 8.2506 8.7557 8.7557 9.5476 9.5476 12.6600 12.6600 13.8418 13.8418 15.3991 15.3991 15.7635 15.7635 16.0702 16.0702 16.5099 16.5099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0000 0.0000 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 = 0.1429 0.4137 0.1357 ( 4600 PWs) bands (ev): -23.5765 -23.5765 -23.5544 -23.5544 -9.0862 -9.0862 -8.5656 -8.5656 -8.4625 -8.4625 -7.8546 -7.8546 -6.9874 -6.9874 -6.2693 -6.2693 -6.0111 -6.0111 -5.2557 -5.2557 -5.1854 -5.1854 -4.9875 -4.9875 -4.8725 -4.8725 -2.3719 -2.3719 -2.2864 -2.2864 -0.3385 -0.3385 -0.2984 -0.2984 -0.1229 -0.1229 2.7367 2.7367 3.3582 3.3582 4.2003 4.2003 4.5209 4.5209 4.8113 4.8113 5.2526 5.2526 5.5943 5.5943 6.5454 6.5454 6.9322 6.9322 6.9872 6.9872 7.1430 7.1430 7.2322 7.2322 7.5373 7.5373 7.6548 7.6548 8.0170 8.0170 8.0686 8.0686 8.1653 8.1653 8.3102 8.3102 8.6339 8.6339 9.5675 9.5675 12.4823 12.4823 13.8909 13.8909 15.3088 15.3088 15.8185 15.8185 16.2416 16.2416 16.6225 16.6225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 4595 PWs) bands (ev): -23.5875 -23.5875 -23.5634 -23.5634 -9.3142 -9.3142 -8.5651 -8.5651 -8.1001 -8.1001 -7.9347 -7.9347 -6.9598 -6.9598 -6.2635 -6.2635 -6.0631 -6.0631 -5.2466 -5.2466 -5.1301 -5.1301 -5.0711 -5.0711 -4.8406 -4.8406 -2.3942 -2.3942 -2.2808 -2.2808 -0.3235 -0.3235 -0.2784 -0.2784 -0.1895 -0.1895 2.9838 2.9838 3.5841 3.5841 4.5200 4.5200 4.6996 4.6996 5.3896 5.3896 5.5472 5.5472 6.0708 6.0708 6.5667 6.5667 6.6947 6.6947 6.8247 6.8247 6.8555 6.8555 7.0503 7.0503 7.3795 7.3795 7.6695 7.6695 8.0533 8.0533 8.0870 8.0870 8.1559 8.1559 8.1749 8.1749 8.2087 8.2087 8.7841 8.7841 11.8484 11.8484 14.6456 14.6456 15.1148 15.1148 15.2602 15.2602 16.1067 16.1067 16.4656 16.4656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 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 = 0.2857-0.0000 0.1357 ( 4585 PWs) bands (ev): -23.5871 -23.5871 -23.5638 -23.5638 -9.3042 -9.3042 -8.5382 -8.5382 -8.2411 -8.2411 -7.8087 -7.8087 -7.0162 -7.0162 -6.2324 -6.2324 -6.0595 -6.0595 -5.2290 -5.2290 -5.1154 -5.1154 -5.0461 -5.0461 -4.8982 -4.8982 -2.3940 -2.3940 -2.2791 -2.2791 -0.3228 -0.3228 -0.2746 -0.2746 -0.1872 -0.1872 3.0010 3.0010 3.5675 3.5675 4.5220 4.5220 4.7811 4.7811 5.2751 5.2751 5.4017 5.4017 6.0642 6.0642 6.4588 6.4588 6.7441 6.7441 6.8333 6.8333 7.0649 7.0649 7.1787 7.1787 7.3172 7.3172 7.6225 7.6225 7.9127 7.9127 8.0156 8.0156 8.1616 8.1616 8.2054 8.2054 8.4645 8.4645 8.7891 8.7891 11.7373 11.7373 14.7369 14.7369 15.1053 15.1053 15.2702 15.2702 15.9738 15.9738 16.5253 16.5254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 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 = 0.2857 0.1379-0.0000 ( 4585 PWs) bands (ev): -23.5819 -23.5819 -23.5583 -23.5583 -9.2506 -9.2506 -8.5193 -8.5193 -8.1684 -8.1684 -7.9132 -7.9132 -6.9669 -6.9669 -6.2518 -6.2518 -6.1227 -6.1227 -5.2661 -5.2661 -5.1681 -5.1681 -5.0871 -5.0871 -4.8510 -4.8510 -2.3771 -2.3771 -2.2787 -2.2787 -0.3280 -0.3280 -0.2744 -0.2744 -0.1550 -0.1550 2.9679 2.9679 3.6327 3.6327 4.1589 4.1589 4.7500 4.7500 4.8820 4.8820 5.4680 5.4680 5.8920 5.8920 6.5524 6.5524 6.6780 6.6780 6.8543 6.8543 7.1413 7.1413 7.1856 7.1856 7.4358 7.4358 7.6961 7.6961 7.8815 7.8815 7.9860 7.9860 8.0270 8.0270 8.1540 8.1540 8.7216 8.7216 9.2397 9.2397 12.0381 12.0381 14.6838 14.6838 15.3060 15.3060 15.5568 15.5568 16.1230 16.1230 16.3195 16.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0940 0.0940 0.0000 0.0000 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 = 0.2857 0.1379 0.1357 ( 4575 PWs) bands (ev): -23.5815 -23.5815 -23.5587 -23.5587 -9.2391 -9.2391 -8.5107 -8.5107 -8.2475 -8.2475 -7.8372 -7.8372 -7.0116 -7.0116 -6.2737 -6.2737 -6.0654 -6.0654 -5.2796 -5.2796 -5.1526 -5.1526 -5.0554 -5.0554 -4.8919 -4.8919 -2.3768 -2.3768 -2.2768 -2.2768 -0.3271 -0.3271 -0.2696 -0.2696 -0.1527 -0.1527 2.9859 2.9859 3.6351 3.6351 4.1361 4.1361 4.8139 4.8139 4.8839 4.8839 5.2858 5.2858 5.6781 5.6781 6.5966 6.5966 6.9070 6.9070 6.9647 6.9647 7.0852 7.0852 7.3010 7.3010 7.4123 7.4123 7.6396 7.6396 7.8457 7.8457 7.9318 7.9318 8.0937 8.0937 8.2540 8.2540 8.6632 8.6632 9.2629 9.2629 11.9072 11.9072 14.7793 14.7793 15.3144 15.3144 15.5889 15.5889 15.9294 15.9294 16.4921 16.4921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8837 0.8837 0.0000 0.0000 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 = 0.2857 0.2758-0.0000 ( 4590 PWs) bands (ev): -23.5693 -23.5693 -23.5469 -23.5469 -9.0888 -9.0888 -8.4135 -8.4135 -8.3299 -8.3299 -7.8695 -7.8695 -6.9892 -6.9892 -6.2420 -6.2420 -6.2165 -6.2165 -5.3331 -5.3331 -5.2103 -5.2103 -5.1434 -5.1434 -4.8934 -4.8934 -2.3394 -2.3394 -2.2723 -2.2723 -0.3296 -0.3296 -0.2654 -0.2654 -0.0811 -0.0811 2.8407 2.8407 3.4011 3.4011 3.8059 3.8059 4.3000 4.3000 4.8569 4.8569 5.2316 5.2316 5.7804 5.7804 6.2377 6.2377 6.6624 6.6624 6.8342 6.8342 7.3409 7.3409 7.6757 7.6757 7.6996 7.6996 7.7645 7.7645 7.8433 7.8433 7.9771 7.9771 8.0058 8.0058 8.1176 8.1176 8.6937 8.6937 10.1685 10.1685 12.3521 12.3521 14.6582 14.6582 15.5297 15.5297 15.8959 15.8959 16.3258 16.3258 16.4860 16.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4470 0.4470 0.0000 0.0000 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 = 0.2857 0.2758 0.1357 ( 4583 PWs) bands (ev): -23.5689 -23.5689 -23.5473 -23.5473 -9.0713 -9.0713 -8.4544 -8.4544 -8.3340 -8.3340 -7.8279 -7.8279 -7.0059 -7.0059 -6.3700 -6.3700 -6.0681 -6.0681 -5.3777 -5.3777 -5.2511 -5.2511 -5.0704 -5.0704 -4.8969 -4.8969 -2.3386 -2.3386 -2.2703 -2.2703 -0.3286 -0.3286 -0.2568 -0.2568 -0.0793 -0.0793 2.8600 2.8600 3.4111 3.4111 3.7714 3.7714 4.2864 4.2864 4.9078 4.9078 5.2203 5.2203 5.3631 5.3631 6.2333 6.2333 6.8549 6.8549 7.2256 7.2256 7.3593 7.3593 7.5674 7.5674 7.6529 7.6529 7.7499 7.7499 7.9046 7.9046 7.9749 7.9749 8.0271 8.0271 8.2237 8.2237 8.5521 8.5521 10.1704 10.1704 12.1316 12.1316 14.7417 14.7417 15.6770 15.6770 15.8451 15.8451 16.4401 16.4401 16.4847 16.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.4137-0.0000 ( 4584 PWs) bands (ev): -23.5591 -23.5591 -23.5377 -23.5377 -8.9155 -8.9155 -8.5119 -8.5119 -8.3014 -8.3014 -7.8415 -7.8415 -7.0177 -7.0177 -6.2996 -6.2996 -6.2014 -6.2014 -5.3959 -5.3959 -5.2806 -5.2806 -5.1348 -5.1348 -4.9540 -4.9540 -2.3152 -2.3152 -2.2601 -2.2601 -0.3173 -0.3173 -0.2703 -0.2703 -0.0173 -0.0173 2.4972 2.4972 3.2099 3.2099 3.7923 3.7923 3.9968 3.9968 4.9330 4.9330 5.0424 5.0424 5.7728 5.7728 6.1777 6.1777 6.5385 6.5385 6.9860 6.9860 7.3885 7.3885 7.6332 7.6332 7.7246 7.7246 7.8602 7.8602 7.9655 7.9655 8.0552 8.0552 8.1839 8.1839 8.2578 8.2578 8.3775 8.3775 10.6965 10.6965 12.4672 12.4672 14.6773 14.6773 15.4202 15.4202 15.6962 15.6962 16.5558 16.5558 16.7142 16.7142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2857 0.4137 0.1357 ( 4579 PWs) bands (ev): -23.5587 -23.5587 -23.5381 -23.5381 -8.8830 -8.8830 -8.5050 -8.5050 -8.4030 -8.4030 -7.7554 -7.7554 -7.0089 -7.0089 -6.4469 -6.4469 -6.0728 -6.0728 -5.4349 -5.4349 -5.3535 -5.3535 -5.0557 -5.0557 -4.9321 -4.9321 -2.3125 -2.3125 -2.2597 -2.2597 -0.3161 -0.3161 -0.2572 -0.2572 -0.0165 -0.0165 2.5005 2.5005 3.2103 3.2103 3.7785 3.7785 3.9830 3.9830 4.9459 4.9459 5.0557 5.0557 5.3501 5.3501 6.1747 6.1747 6.8036 6.8036 7.2749 7.2749 7.4472 7.4472 7.6012 7.6012 7.6642 7.6642 7.8578 7.8578 7.9699 7.9699 8.1627 8.1627 8.1956 8.1956 8.2495 8.2495 8.2874 8.2874 10.7020 10.7020 12.1196 12.1196 14.7442 14.7442 15.5669 15.5669 15.8702 15.8702 16.3989 16.3989 16.5051 16.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 4563 PWs) bands (ev): -23.5717 -23.5717 -23.5491 -23.5491 -9.1024 -9.1024 -8.6230 -8.6230 -8.2440 -8.2440 -8.0508 -8.0508 -6.9166 -6.9166 -6.2159 -6.2159 -6.0247 -6.0247 -5.2009 -5.2009 -5.1186 -5.1186 -5.0300 -5.0300 -4.9053 -4.9053 -2.4023 -2.4023 -2.2967 -2.2967 -0.3540 -0.3540 -0.3259 -0.3259 -0.1607 -0.1607 2.3673 2.3673 3.3806 3.3806 4.5054 4.5054 4.5707 4.5707 5.2121 5.2121 5.5128 5.5128 6.0325 6.0325 6.3736 6.3736 6.5520 6.5520 6.8110 6.8110 6.9739 6.9739 7.0737 7.0737 7.1592 7.1592 7.5470 7.5470 8.0775 8.0775 8.1800 8.1800 8.2872 8.2872 8.4029 8.4029 8.5172 8.5172 9.2492 9.2492 12.5389 12.5389 13.4724 13.4724 15.2426 15.2426 15.8360 15.8360 16.3197 16.3197 16.7865 16.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286-0.0000 0.1357 ( 4572 PWs) bands (ev): -23.5713 -23.5713 -23.5494 -23.5494 -9.0561 -9.0561 -8.6113 -8.6113 -8.4759 -8.4759 -7.8339 -7.8339 -6.9626 -6.9626 -6.2342 -6.2342 -6.0010 -6.0010 -5.2329 -5.2329 -5.1324 -5.1324 -5.0177 -5.0177 -4.8734 -4.8734 -2.4023 -2.4023 -2.2946 -2.2946 -0.3522 -0.3522 -0.3230 -0.3230 -0.1552 -0.1552 2.3759 2.3759 3.3811 3.3811 4.4934 4.4934 4.5639 4.5639 5.2232 5.2232 5.3091 5.3091 6.0201 6.0201 6.4855 6.4855 6.5516 6.5516 6.7063 6.7063 7.0623 7.0623 7.0998 7.0998 7.2046 7.2046 7.5299 7.5299 8.1208 8.1208 8.2713 8.2713 8.3638 8.3638 8.4068 8.4068 8.5752 8.5752 9.1009 9.1009 12.4261 12.4261 13.4622 13.4622 15.1511 15.1511 15.8848 15.8848 16.4298 16.4298 16.8119 16.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1379-0.0000 ( 4564 PWs) bands (ev): -23.5664 -23.5664 -23.5442 -23.5442 -9.0349 -9.0349 -8.5973 -8.5973 -8.2472 -8.2472 -7.9903 -7.9903 -6.9482 -6.9482 -6.2257 -6.2257 -6.0985 -6.0985 -5.2482 -5.2482 -5.1828 -5.1828 -5.0792 -5.0792 -4.9165 -4.9165 -2.3632 -2.3632 -2.2970 -2.2970 -0.3408 -0.3408 -0.2960 -0.2960 -0.1346 -0.1346 2.3360 2.3360 3.4844 3.4844 4.2498 4.2498 4.5360 4.5360 4.6061 4.6061 5.4265 5.4265 5.8995 5.8995 6.3848 6.3848 6.6508 6.6508 6.9418 6.9418 7.1169 7.1169 7.1786 7.1786 7.3102 7.3102 7.6039 7.6039 8.0592 8.0592 8.0782 8.0782 8.2726 8.2726 8.4726 8.4726 8.6824 8.6824 9.4849 9.4849 12.6988 12.6988 13.6373 13.6373 15.3401 15.3401 15.9608 15.9608 16.1327 16.1327 16.7940 16.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6494 0.6494 0.0000 0.0000 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 = 0.4286 0.1379 0.1357 ( 4574 PWs) bands (ev): -23.5660 -23.5660 -23.5446 -23.5446 -8.9905 -8.9905 -8.5811 -8.5811 -8.4522 -8.4522 -7.8065 -7.8065 -6.9746 -6.9746 -6.3084 -6.3084 -6.0224 -6.0224 -5.3093 -5.3093 -5.2041 -5.2041 -5.0211 -5.0211 -4.8970 -4.8970 -2.3631 -2.3631 -2.2949 -2.2949 -0.3403 -0.3403 -0.2892 -0.2892 -0.1306 -0.1306 2.3422 2.3422 3.4988 3.4988 4.2375 4.2375 4.5171 4.5171 4.5944 4.5944 5.2945 5.2945 5.6948 5.6948 6.4853 6.4853 6.8764 6.8764 6.9459 6.9459 7.0832 7.0832 7.1989 7.1989 7.4548 7.4548 7.5967 7.5967 8.0321 8.0321 8.1375 8.1375 8.2954 8.2954 8.4730 8.4730 8.5819 8.5819 9.5145 9.5145 12.4904 12.4904 13.6663 13.6663 15.2498 15.2498 16.1143 16.1143 16.1887 16.1887 16.9278 16.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 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 = 0.4286 0.2758-0.0000 ( 4583 PWs) bands (ev): -23.5544 -23.5544 -23.5333 -23.5333 -8.8641 -8.8641 -8.5494 -8.5494 -8.2626 -8.2626 -7.8345 -7.8345 -7.0179 -7.0179 -6.3020 -6.3020 -6.2056 -6.2056 -5.4189 -5.4189 -5.2673 -5.2673 -5.1478 -5.1478 -4.9934 -4.9934 -2.3123 -2.3123 -2.2635 -2.2635 -0.3165 -0.3165 -0.2707 -0.2707 -0.0197 -0.0197 2.2109 2.2109 3.3886 3.3886 3.9011 3.9011 3.9563 3.9563 4.7296 4.7296 5.2085 5.2085 5.7741 5.7741 6.1314 6.1314 6.5312 6.5312 6.9552 6.9552 7.3692 7.3692 7.5669 7.5669 7.6304 7.6304 7.8250 7.8250 7.8620 7.8620 8.0410 8.0410 8.3289 8.3289 8.3916 8.3916 8.4498 8.4498 10.6153 10.6153 12.5025 12.5025 14.4558 14.4558 15.3453 15.3453 15.6954 15.6954 16.5097 16.5097 16.8154 16.8154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.2758 0.1357 ( 4573 PWs) bands (ev): -23.5540 -23.5540 -23.5337 -23.5337 -8.8286 -8.8286 -8.5355 -8.5355 -8.3866 -8.3866 -7.7333 -7.7333 -7.0031 -7.0031 -6.4606 -6.4606 -6.0720 -6.0720 -5.4628 -5.4628 -5.3554 -5.3554 -5.0790 -5.0790 -4.9434 -4.9434 -2.3094 -2.3094 -2.2631 -2.2631 -0.3161 -0.3161 -0.2554 -0.2554 -0.0189 -0.0189 2.2049 2.2049 3.4051 3.4051 3.8845 3.8845 3.9429 3.9429 4.7287 4.7287 5.2041 5.2041 5.3876 5.3876 6.1197 6.1197 6.7600 6.7600 7.2607 7.2607 7.4092 7.4092 7.5337 7.5337 7.5893 7.5893 7.8247 7.8247 7.8830 7.8830 8.1669 8.1669 8.2166 8.2166 8.3967 8.3967 8.4564 8.4564 10.6384 10.6384 12.1240 12.1240 14.5111 14.5111 15.4868 15.4868 15.8630 15.8630 16.4168 16.4168 16.4937 16.4937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4286 0.4137-0.0000 ( 4577 PWs) bands (ev): -23.5447 -23.5447 -23.5245 -23.5245 -8.6889 -8.6889 -8.5340 -8.5340 -8.2879 -8.2879 -7.6783 -7.6783 -7.0778 -7.0778 -6.4416 -6.4416 -6.2151 -6.2151 -5.5782 -5.5782 -5.3098 -5.3098 -5.1681 -5.1681 -5.1078 -5.1078 -2.3150 -2.3150 -2.1961 -2.1961 -0.2953 -0.2953 -0.2743 -0.2743 0.1045 0.1045 1.9934 1.9934 2.9816 2.9816 3.7150 3.7150 4.3204 4.3204 4.8004 4.8004 5.0463 5.0463 5.6308 5.6308 5.9317 5.9317 6.1128 6.1128 7.0859 7.0859 7.5334 7.5334 7.6088 7.6088 7.8144 7.8144 7.8338 7.8338 7.9320 7.9320 7.9797 7.9797 8.1870 8.1870 8.4040 8.4040 8.6577 8.6577 11.4280 11.4280 12.2873 12.2873 14.9089 14.9089 15.2501 15.2501 15.6423 15.6423 16.7694 16.7694 16.9140 16.9140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9193 0.9193 0.0000 0.0000 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 = 0.4286 0.4137 0.1357 ( 4564 PWs) bands (ev): -23.5443 -23.5443 -23.5249 -23.5249 -8.6731 -8.6731 -8.5320 -8.5320 -8.3209 -8.3209 -7.6556 -7.6556 -7.0301 -7.0301 -6.5813 -6.5813 -6.1069 -6.1069 -5.5891 -5.5891 -5.4588 -5.4588 -5.1603 -5.1603 -4.9758 -4.9758 -2.3099 -2.3099 -2.1959 -2.1959 -0.2924 -0.2924 -0.2526 -0.2526 0.1046 0.1046 1.9671 1.9671 2.9809 2.9809 3.6946 3.6946 4.3670 4.3670 4.8055 4.8055 5.0455 5.0455 5.3153 5.3153 5.7996 5.7996 6.1928 6.1928 7.4671 7.4671 7.5804 7.5804 7.6406 7.6406 7.6910 7.6910 7.8518 7.8518 7.9440 7.9440 8.1681 8.1681 8.2211 8.2211 8.4033 8.4033 8.6591 8.6591 11.4294 11.4294 11.7354 11.7354 15.1628 15.1628 15.6773 15.6773 15.7835 15.7835 16.1246 16.1246 16.2725 16.2725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9109 0.9109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6908 ev ! total energy = -541.97820302 Ry Harris-Foulkes estimate = -541.97820302 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.20649076 Ry hartree contribution = 128.05211353 Ry xc contribution = -151.07923294 Ry ewald contribution = -379.74422551 Ry smearing contrib. (-TS) = -0.00036734 Ry convergence has been achieved in 19 iterations Writing output data file Sr2TlCuO5.save init_run : 2.42s CPU 2.54s WALL ( 1 calls) electrons : 113.24s CPU 115.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.80s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 95.39s CPU 97.52s WALL ( 19 calls) sum_band : 15.45s CPU 15.61s WALL ( 19 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.06s CPU 0.07s WALL ( 20 calls) newd : 2.29s CPU 2.33s WALL ( 20 calls) mix_rho : 0.07s CPU 0.06s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.38s WALL ( 1248 calls) cegterg : 91.25s CPU 92.57s WALL ( 608 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.16s WALL ( 608 calls) addusdens : 1.91s CPU 1.92s WALL ( 19 calls) Called by *egterg: h_psi : 46.59s CPU 47.45s WALL ( 2669 calls) s_psi : 5.08s CPU 5.04s WALL ( 2669 calls) g_psi : 0.10s CPU 0.12s WALL ( 2029 calls) cdiaghg : 29.86s CPU 30.30s WALL ( 2637 calls) cegterg:over : 3.72s CPU 3.75s WALL ( 2029 calls) cegterg:upda : 3.08s CPU 2.95s WALL ( 2029 calls) cegterg:last : 1.12s CPU 1.16s WALL ( 608 calls) cdiaghg:chol : 1.77s CPU 1.77s WALL ( 2637 calls) cdiaghg:inve : 1.20s CPU 1.20s WALL ( 2637 calls) cdiaghg:para : 2.10s CPU 2.21s WALL ( 5274 calls) Called by h_psi: h_psi:vloc : 35.64s CPU 36.37s WALL ( 2669 calls) h_psi:vnl : 10.74s CPU 10.86s WALL ( 2669 calls) add_vuspsi : 5.77s CPU 5.72s WALL ( 2669 calls) General routines calbec : 7.04s CPU 7.25s WALL ( 3277 calls) fft : 0.18s CPU 0.17s WALL ( 604 calls) ffts : 0.02s CPU 0.02s WALL ( 156 calls) fftw : 39.64s CPU 40.46s WALL ( 620048 calls) interpolate : 0.08s CPU 0.07s WALL ( 156 calls) Parallel routines fft_scatter : 17.86s CPU 18.36s WALL ( 620808 calls) PWSCF : 2m 1.11s CPU 2m 5.41s WALL This run was terminated on: 17:57:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=