Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:50 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 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 107 107 29 7563 7563 1057 Max 108 108 30 7570 7570 1061 Sum 3869 3869 1045 272385 272385 38167 bravais-lattice index = 14 lattice parameter (alat) = 9.1187 a.u. unit-cell volume = 1928.6188 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.118684 celldm(2)= 1.419820 celldm(3)= 1.791499 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 1.419820 0.000000 ) a(3) = ( 0.000000 0.000000 1.791499 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.704315 -0.000000 ) b(3) = ( 0.000000 0.000000 0.558192 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7099101 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8957496 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7099101 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8957496 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7099101 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8957496 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7099101 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8957496 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1860639), wk = 0.0333333 k( 3) = ( 0.0000000 0.1760786 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1760786 0.1860639), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3521573 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3521573 0.1860639), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1860639), wk = 0.0666667 k( 9) = ( 0.2000000 0.1760786 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1760786 0.1860639), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3521573 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3521573 0.1860639), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1860639), wk = 0.0666667 k( 15) = ( 0.4000000 0.1760786 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1760786 0.1860639), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3521573 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3521573 0.1860639), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 272385 G-vectors FFT dimensions: ( 60, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.77 Mb ( 1906, 164) NL pseudopotentials 6.05 Mb ( 953, 416) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7565) G-vector shells 0.03 Mb ( 3771) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.08 Mb ( 1906, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.08 Mb ( 416, 2, 164) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 135.98152, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 66.1 secs total energy = -711.77291426 Ry Harris-Foulkes estimate = -716.79540386 Ry estimated scf accuracy < 6.62335521 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-03, avg # of iterations = 4.4 total cpu time spent up to now is 117.0 secs total energy = -712.99336006 Ry Harris-Foulkes estimate = -717.40003229 Ry estimated scf accuracy < 9.38667537 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-03, avg # of iterations = 3.0 total cpu time spent up to now is 146.7 secs total energy = -714.15709605 Ry Harris-Foulkes estimate = -714.30091662 Ry estimated scf accuracy < 0.41976821 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 5.9 total cpu time spent up to now is 207.7 secs total energy = -714.94169380 Ry Harris-Foulkes estimate = -715.07541006 Ry estimated scf accuracy < 0.34263307 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 234.5 secs total energy = -714.94693779 Ry Harris-Foulkes estimate = -714.96657261 Ry estimated scf accuracy < 0.06068094 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 4.0 total cpu time spent up to now is 281.6 secs total energy = -714.98120856 Ry Harris-Foulkes estimate = -714.98190303 Ry estimated scf accuracy < 0.00327736 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.3 total cpu time spent up to now is 311.3 secs total energy = -714.98061509 Ry Harris-Foulkes estimate = -714.98135685 Ry estimated scf accuracy < 0.00158437 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 4.6 total cpu time spent up to now is 352.4 secs total energy = -714.98106916 Ry Harris-Foulkes estimate = -714.98108214 Ry estimated scf accuracy < 0.00004483 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 3.7 total cpu time spent up to now is 391.1 secs total energy = -714.98107119 Ry Harris-Foulkes estimate = -714.98108105 Ry estimated scf accuracy < 0.00002127 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 2.7 total cpu time spent up to now is 420.1 secs total energy = -714.98107447 Ry Harris-Foulkes estimate = -714.98107426 Ry estimated scf accuracy < 0.00000157 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 4.3 total cpu time spent up to now is 471.0 secs total energy = -714.98107576 Ry Harris-Foulkes estimate = -714.98107574 Ry estimated scf accuracy < 0.00000041 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 1.1 total cpu time spent up to now is 497.9 secs total energy = -714.98107563 Ry Harris-Foulkes estimate = -714.98107579 Ry estimated scf accuracy < 0.00000050 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 1.1 total cpu time spent up to now is 524.8 secs total energy = -714.98107562 Ry Harris-Foulkes estimate = -714.98107567 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.6 total cpu time spent up to now is 555.2 secs total energy = -714.98107563 Ry Harris-Foulkes estimate = -714.98107564 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 3.9 total cpu time spent up to now is 595.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34085 PWs) bands (ev): -40.9514 -40.9514 -40.9513 -40.9513 -40.9492 -40.9492 -40.9492 -40.9492 -24.4384 -24.4384 -24.4074 -24.4074 -24.3737 -24.3737 -24.3689 -24.3689 -18.2060 -18.2060 -18.1542 -18.1542 -18.1197 -18.1197 -18.0748 -18.0748 -18.0243 -18.0243 -17.9779 -17.9779 -17.9564 -17.9564 -17.9397 -17.9397 -17.9135 -17.9135 -17.9022 -17.9022 -17.8837 -17.8837 -17.8547 -17.8547 -8.2624 -8.2624 -7.8077 -7.8077 -7.7007 -7.7007 -7.4525 -7.4525 -5.4854 -5.4854 -5.4482 -5.4482 -5.4355 -5.4355 -5.4128 -5.4128 -5.3186 -5.3186 -5.2522 -5.2522 -5.0977 -5.0977 -5.0652 -5.0652 -5.0412 -5.0412 -4.9987 -4.9987 -4.8936 -4.8936 -4.8725 -4.8725 -1.7380 -1.7380 -1.6434 -1.6434 -1.5915 -1.5915 -1.5859 -1.5859 -1.4322 -1.4322 -1.3352 -1.3352 -1.1440 -1.1440 -1.1308 -1.1308 -1.0646 -1.0646 -0.9197 -0.9197 -0.8926 -0.8926 -0.8315 -0.8315 -0.6215 -0.6215 -0.6065 -0.6065 -0.5975 -0.5975 -0.3130 -0.3130 -0.2793 -0.2793 -0.1971 -0.1971 -0.1721 -0.1721 -0.1326 -0.1326 1.0809 1.0809 1.1937 1.1937 1.3442 1.3442 1.3976 1.3976 1.4965 1.4965 1.5093 1.5093 1.5646 1.5646 1.5652 1.5652 1.6063 1.6063 1.6600 1.6600 1.9532 1.9532 1.9727 1.9727 8.3385 8.3385 8.9219 8.9219 9.2063 9.2063 9.3718 9.3718 9.5310 9.5310 9.7257 9.7257 9.8406 9.8406 9.8529 9.8529 9.9087 9.9087 10.0087 10.0087 10.0829 10.0829 10.2087 10.2087 10.2747 10.2747 10.3051 10.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1861 ( 34031 PWs) bands (ev): -40.9514 -40.9514 -40.9513 -40.9513 -40.9492 -40.9492 -40.9492 -40.9492 -24.4313 -24.4313 -24.4160 -24.4160 -24.3718 -24.3718 -24.3693 -24.3693 -18.1970 -18.1970 -18.1738 -18.1738 -18.1017 -18.1017 -18.0820 -18.0820 -18.0014 -18.0014 -17.9733 -17.9733 -17.9505 -17.9505 -17.9387 -17.9387 -17.9352 -17.9352 -17.9102 -17.9102 -17.8794 -17.8794 -17.8647 -17.8647 -8.1420 -8.1420 -7.8679 -7.8679 -7.7106 -7.7106 -7.5272 -7.5272 -5.4731 -5.4731 -5.4519 -5.4519 -5.4305 -5.4305 -5.3799 -5.3799 -5.3356 -5.3356 -5.2474 -5.2474 -5.0936 -5.0936 -5.0471 -5.0471 -5.0180 -5.0180 -5.0063 -5.0063 -4.9369 -4.9369 -4.9179 -4.9179 -1.7207 -1.7207 -1.6721 -1.6721 -1.5171 -1.5171 -1.4694 -1.4694 -1.3350 -1.3350 -1.3174 -1.3174 -1.2436 -1.2436 -1.1191 -1.1191 -1.1070 -1.1070 -0.8642 -0.8642 -0.7847 -0.7847 -0.7470 -0.7470 -0.7355 -0.7355 -0.6843 -0.6843 -0.6432 -0.6432 -0.3757 -0.3757 -0.2584 -0.2584 -0.2399 -0.2399 -0.2100 -0.2100 -0.1907 -0.1907 1.1586 1.1586 1.2096 1.2096 1.3183 1.3183 1.4046 1.4046 1.4656 1.4656 1.5834 1.5834 1.5886 1.5886 1.6139 1.6139 1.6233 1.6233 1.6701 1.6701 1.8404 1.8404 1.8737 1.8737 8.6177 8.6177 9.0334 9.0334 9.1113 9.1113 9.2031 9.2031 9.5889 9.5889 9.7548 9.7548 9.8016 9.8016 9.8516 9.8516 9.8853 9.8853 9.8983 9.8983 10.1178 10.1178 10.1943 10.1943 10.3026 10.3028 10.3364 10.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1761-0.0000 ( 34042 PWs) bands (ev): -40.9510 -40.9510 -40.9510 -40.9510 -40.9495 -40.9495 -40.9495 -40.9495 -24.4290 -24.4290 -24.4018 -24.4018 -24.3833 -24.3833 -24.3746 -24.3746 -18.1877 -18.1877 -18.1568 -18.1568 -18.1309 -18.1309 -18.0949 -18.0949 -18.0048 -18.0048 -17.9706 -17.9706 -17.9509 -17.9509 -17.9358 -17.9358 -17.9119 -17.9119 -17.9074 -17.9074 -17.8901 -17.8901 -17.8656 -17.8656 -8.1982 -8.1982 -7.8767 -7.8767 -7.6649 -7.6649 -7.4897 -7.4897 -5.5043 -5.5043 -5.4802 -5.4802 -5.4631 -5.4631 -5.3606 -5.3606 -5.3024 -5.3024 -5.1895 -5.1895 -5.1059 -5.1059 -5.0606 -5.0606 -5.0345 -5.0345 -5.0185 -5.0185 -4.9233 -4.9233 -4.9056 -4.9056 -1.6843 -1.6843 -1.6701 -1.6701 -1.4675 -1.4675 -1.4544 -1.4544 -1.4158 -1.4158 -1.2698 -1.2698 -1.1711 -1.1711 -1.1344 -1.1344 -1.0528 -1.0528 -1.0208 -1.0208 -0.8827 -0.8827 -0.8073 -0.8073 -0.6266 -0.6266 -0.5635 -0.5635 -0.5259 -0.5259 -0.3936 -0.3936 -0.3803 -0.3803 -0.3145 -0.3145 -0.2478 -0.2478 -0.2015 -0.2015 1.1226 1.1226 1.2270 1.2270 1.3549 1.3549 1.3671 1.3671 1.4589 1.4589 1.5084 1.5084 1.5202 1.5202 1.5634 1.5634 1.6070 1.6070 1.6403 1.6403 1.9773 1.9773 1.9916 1.9916 8.5222 8.5222 8.8983 8.8983 9.3479 9.3479 9.4902 9.4902 9.6312 9.6312 9.6853 9.6853 9.8351 9.8351 9.9083 9.9083 9.9871 9.9871 10.0528 10.0528 10.1510 10.1510 10.2107 10.2107 10.2573 10.2573 10.3087 10.3087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1761 0.1861 ( 34078 PWs) bands (ev): -40.9510 -40.9510 -40.9510 -40.9510 -40.9495 -40.9495 -40.9495 -40.9495 -24.4227 -24.4227 -24.4092 -24.4092 -24.3807 -24.3807 -24.3762 -24.3762 -18.1820 -18.1820 -18.1678 -18.1678 -18.1174 -18.1174 -18.1009 -18.1009 -17.9840 -17.9840 -17.9611 -17.9611 -17.9459 -17.9459 -17.9365 -17.9365 -17.9318 -17.9318 -17.9138 -17.9138 -17.8900 -17.8900 -17.8769 -17.8769 -8.0811 -8.0811 -7.8196 -7.8196 -7.7763 -7.7763 -7.5789 -7.5789 -5.4801 -5.4801 -5.4673 -5.4673 -5.4451 -5.4451 -5.3996 -5.3996 -5.2686 -5.2686 -5.1969 -5.1969 -5.0767 -5.0767 -5.0579 -5.0579 -5.0457 -5.0457 -5.0253 -5.0253 -4.9588 -4.9588 -4.9435 -4.9435 -1.6084 -1.6084 -1.5205 -1.5205 -1.5061 -1.5061 -1.3792 -1.3792 -1.3159 -1.3159 -1.3102 -1.3102 -1.2033 -1.2033 -1.1791 -1.1791 -1.0866 -1.0866 -1.0216 -1.0216 -0.9166 -0.9166 -0.7280 -0.7280 -0.6568 -0.6568 -0.5981 -0.5981 -0.5514 -0.5514 -0.5405 -0.5405 -0.3450 -0.3450 -0.3127 -0.3127 -0.2571 -0.2571 -0.2372 -0.2372 1.1872 1.1872 1.2346 1.2346 1.3208 1.3208 1.3867 1.3867 1.4432 1.4432 1.5434 1.5434 1.5650 1.5650 1.5963 1.5963 1.6340 1.6340 1.6719 1.6719 1.8634 1.8634 1.8863 1.8863 8.7958 8.7958 9.0505 9.0505 9.2712 9.2712 9.3138 9.3138 9.6625 9.6625 9.7241 9.7241 9.8005 9.8006 9.8858 9.8858 9.9412 9.9412 9.9500 9.9500 10.1144 10.1144 10.1366 10.1366 10.3162 10.3162 10.3399 10.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3522 0.0000 ( 34114 PWs) bands (ev): -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -24.4063 -24.4063 -24.4063 -24.4063 -24.3882 -24.3882 -24.3882 -24.3882 -18.1503 -18.1503 -18.1503 -18.1503 -18.1420 -18.1420 -18.1420 -18.1420 -17.9760 -17.9760 -17.9760 -17.9760 -17.9294 -17.9294 -17.9294 -17.9294 -17.9194 -17.9194 -17.9194 -17.9194 -17.8867 -17.8867 -17.8867 -17.8867 -8.0398 -8.0398 -8.0398 -8.0398 -7.5780 -7.5780 -7.5780 -7.5780 -5.5054 -5.5054 -5.5054 -5.5054 -5.4342 -5.4342 -5.4342 -5.4342 -5.1860 -5.1860 -5.1860 -5.1860 -5.0811 -5.0811 -5.0811 -5.0811 -5.0034 -5.0034 -5.0034 -5.0034 -4.9776 -4.9776 -4.9776 -4.9776 -1.6474 -1.6474 -1.6474 -1.6474 -1.3463 -1.3463 -1.3463 -1.3463 -1.2557 -1.2557 -1.2557 -1.2557 -1.2298 -1.2298 -1.2298 -1.2298 -1.0134 -1.0134 -1.0134 -1.0134 -0.8306 -0.8306 -0.8306 -0.8306 -0.6052 -0.6052 -0.6052 -0.6052 -0.4982 -0.4982 -0.4982 -0.4982 -0.3868 -0.3868 -0.3868 -0.3868 -0.3585 -0.3585 -0.3585 -0.3585 1.2366 1.2366 1.2366 1.2366 1.3378 1.3378 1.3378 1.3378 1.4300 1.4300 1.4300 1.4300 1.5453 1.5453 1.5453 1.5453 1.6154 1.6154 1.6154 1.6154 2.0039 2.0039 2.0039 2.0039 8.7885 8.7885 8.7885 8.7885 9.5650 9.5650 9.5650 9.5650 9.7344 9.7344 9.7344 9.7344 9.8808 9.8808 9.8808 9.8808 10.1080 10.1080 10.1080 10.1080 10.1777 10.1777 10.1777 10.1777 10.3044 10.3044 10.3044 10.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3522 0.1861 ( 34032 PWs) bands (ev): -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -40.9503 -24.4018 -24.4018 -24.4018 -24.4018 -24.3928 -24.3928 -24.3928 -24.3928 -18.1475 -18.1475 -18.1475 -18.1475 -18.1428 -18.1428 -18.1428 -18.1428 -17.9587 -17.9587 -17.9587 -17.9587 -17.9325 -17.9325 -17.9325 -17.9325 -17.9188 -17.9188 -17.9188 -17.9188 -17.9038 -17.9038 -17.9038 -17.9038 -7.9311 -7.9311 -7.9311 -7.9311 -7.7009 -7.7009 -7.7009 -7.7009 -5.4770 -5.4770 -5.4770 -5.4770 -5.4419 -5.4419 -5.4419 -5.4419 -5.1567 -5.1567 -5.1567 -5.1567 -5.1002 -5.1002 -5.1002 -5.1002 -5.0179 -5.0179 -5.0179 -5.0179 -5.0026 -5.0026 -5.0026 -5.0026 -1.4497 -1.4497 -1.4497 -1.4497 -1.3221 -1.3221 -1.3221 -1.3221 -1.2784 -1.2784 -1.2784 -1.2784 -1.1855 -1.1855 -1.1855 -1.1855 -1.1010 -1.1010 -1.1010 -1.1010 -0.9933 -0.9933 -0.9933 -0.9933 -0.5656 -0.5656 -0.5656 -0.5656 -0.5145 -0.5145 -0.5145 -0.5145 -0.3818 -0.3818 -0.3818 -0.3818 -0.3661 -0.3661 -0.3661 -0.3661 1.2654 1.2654 1.2654 1.2654 1.3152 1.3152 1.3152 1.3152 1.4661 1.4661 1.4661 1.4661 1.5607 1.5607 1.5607 1.5607 1.6615 1.6615 1.6615 1.6615 1.8904 1.8904 1.8904 1.8904 9.0183 9.0183 9.0183 9.0183 9.4459 9.4459 9.4459 9.4459 9.7398 9.7398 9.7398 9.7398 9.8621 9.8621 9.8621 9.8621 10.0255 10.0255 10.0255 10.0255 10.0683 10.0683 10.0683 10.0683 10.3738 10.3740 10.3742 10.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 34025 PWs) bands (ev): -40.9514 -40.9514 -40.9513 -40.9513 -40.9492 -40.9492 -40.9492 -40.9492 -24.4285 -24.4285 -24.4000 -24.4000 -24.3747 -24.3747 -24.3702 -24.3702 -18.1992 -18.1992 -18.1437 -18.1437 -18.1297 -18.1297 -18.0791 -18.0791 -18.0392 -18.0392 -17.9699 -17.9699 -17.9646 -17.9646 -17.9499 -17.9499 -17.9310 -17.9310 -17.9113 -17.9113 -17.9057 -17.9057 -17.8607 -17.8607 -8.1519 -8.1519 -7.7172 -7.7172 -7.6263 -7.6263 -7.4794 -7.4794 -5.4599 -5.4599 -5.4328 -5.4328 -5.4237 -5.4237 -5.4051 -5.4051 -5.3012 -5.3012 -5.2185 -5.2185 -5.1401 -5.1401 -5.0851 -5.0851 -4.9883 -4.9883 -4.9631 -4.9631 -4.9553 -4.9553 -4.8432 -4.8432 -1.6999 -1.6999 -1.6256 -1.6256 -1.5554 -1.5554 -1.5435 -1.5435 -1.5086 -1.5086 -1.3787 -1.3787 -1.1509 -1.1509 -1.1096 -1.1096 -1.0952 -1.0952 -1.0431 -1.0431 -0.9235 -0.9235 -0.8188 -0.8188 -0.6694 -0.6694 -0.6399 -0.6399 -0.6069 -0.6069 -0.4615 -0.4615 -0.4056 -0.4056 -0.3618 -0.3618 -0.2621 -0.2621 -0.1845 -0.1845 1.1233 1.1233 1.3505 1.3505 1.3646 1.3646 1.4670 1.4670 1.4726 1.4726 1.5373 1.5373 1.5925 1.5925 1.6228 1.6228 1.6344 1.6344 1.7126 1.7126 1.8871 1.8871 1.8928 1.8928 8.5742 8.5742 9.0768 9.0768 9.4348 9.4348 9.5460 9.5460 9.6706 9.6706 9.7260 9.7260 9.7867 9.7867 9.8019 9.8019 9.9267 9.9267 9.9926 9.9926 10.0638 10.0638 10.1045 10.1045 10.2430 10.2430 10.2585 10.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1861 ( 34056 PWs) bands (ev): -40.9513 -40.9513 -40.9513 -40.9513 -40.9492 -40.9492 -40.9492 -40.9492 -24.4222 -24.4222 -24.4083 -24.4083 -24.3725 -24.3725 -24.3703 -24.3703 -18.1907 -18.1907 -18.1679 -18.1679 -18.1067 -18.1067 -18.0864 -18.0864 -18.0188 -18.0188 -17.9865 -17.9865 -17.9624 -17.9624 -17.9484 -17.9484 -17.9314 -17.9314 -17.9185 -17.9185 -17.8967 -17.8967 -17.8700 -17.8700 -8.0475 -8.0475 -7.7994 -7.7994 -7.6405 -7.6405 -7.5075 -7.5075 -5.4526 -5.4526 -5.4365 -5.4365 -5.4154 -5.4154 -5.4003 -5.4003 -5.2908 -5.2908 -5.2303 -5.2303 -5.0967 -5.0967 -5.0436 -5.0436 -5.0143 -5.0143 -4.9807 -4.9807 -4.9610 -4.9610 -4.8966 -4.8966 -1.6746 -1.6746 -1.6272 -1.6272 -1.5182 -1.5182 -1.4808 -1.4808 -1.4231 -1.4231 -1.3363 -1.3363 -1.2747 -1.2747 -1.1657 -1.1657 -1.0630 -1.0630 -0.9004 -0.9004 -0.8570 -0.8570 -0.8110 -0.8110 -0.7504 -0.7504 -0.7201 -0.7201 -0.7075 -0.7075 -0.5737 -0.5737 -0.3531 -0.3531 -0.3347 -0.3347 -0.2852 -0.2852 -0.2312 -0.2312 1.2153 1.2153 1.3535 1.3535 1.4160 1.4160 1.4576 1.4576 1.4857 1.4857 1.5811 1.5811 1.5915 1.5915 1.6421 1.6421 1.6618 1.6618 1.6863 1.6863 1.7888 1.7888 1.8225 1.8225 8.7790 8.7790 9.1855 9.1855 9.2651 9.2651 9.4701 9.4701 9.7018 9.7018 9.7576 9.7576 9.7815 9.7815 9.8413 9.8413 9.9141 9.9141 9.9226 9.9226 10.0634 10.0634 10.1860 10.1860 10.2081 10.2081 10.2886 10.2886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1761-0.0000 ( 34048 PWs) bands (ev): -40.9510 -40.9510 -40.9510 -40.9510 -40.9495 -40.9495 -40.9495 -40.9495 -24.4204 -24.4204 -24.3959 -24.3959 -24.3818 -24.3818 -24.3754 -24.3754 -18.1844 -18.1844 -18.1489 -18.1489 -18.1377 -18.1377 -18.0997 -18.0997 -18.0249 -18.0249 -17.9725 -17.9725 -17.9565 -17.9565 -17.9426 -17.9426 -17.9359 -17.9359 -17.9110 -17.9110 -17.9026 -17.9026 -17.8673 -17.8673 -8.0911 -8.0911 -7.7840 -7.7840 -7.6066 -7.6066 -7.5030 -7.5030 -5.4774 -5.4774 -5.4524 -5.4524 -5.4437 -5.4437 -5.3469 -5.3469 -5.3219 -5.3219 -5.1895 -5.1895 -5.1302 -5.1302 -5.0849 -5.0849 -5.0326 -5.0326 -4.9456 -4.9456 -4.9067 -4.9067 -4.8651 -4.8651 -1.6795 -1.6795 -1.6734 -1.6734 -1.5679 -1.5679 -1.4627 -1.4627 -1.4573 -1.4573 -1.3939 -1.3939 -1.2133 -1.2133 -1.0839 -1.0839 -1.0819 -1.0819 -1.0336 -1.0336 -0.9425 -0.9425 -0.8350 -0.8350 -0.6904 -0.6904 -0.6170 -0.6170 -0.5589 -0.5589 -0.5222 -0.5222 -0.4774 -0.4774 -0.3006 -0.3006 -0.2603 -0.2603 -0.2415 -0.2415 1.1670 1.1670 1.3404 1.3404 1.3792 1.3792 1.4586 1.4586 1.5036 1.5036 1.5188 1.5188 1.5639 1.5639 1.5936 1.5936 1.6249 1.6249 1.6774 1.6774 1.9029 1.9029 1.9094 1.9094 8.7190 8.7190 9.0526 9.0526 9.5384 9.5384 9.6300 9.6300 9.6512 9.6512 9.7620 9.7620 9.8158 9.8158 9.8706 9.8706 9.9553 9.9553 10.0214 10.0214 10.1100 10.1101 10.1607 10.1607 10.1787 10.1787 10.2911 10.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1761 0.1861 ( 34026 PWs) bands (ev): -40.9510 -40.9510 -40.9510 -40.9510 -40.9495 -40.9495 -40.9495 -40.9495 -24.4149 -24.4149 -24.4029 -24.4029 -24.3795 -24.3795 -24.3762 -24.3762 -18.1791 -18.1791 -18.1644 -18.1644 -18.1218 -18.1218 -18.1058 -18.1058 -18.0052 -18.0052 -17.9756 -17.9756 -17.9614 -17.9614 -17.9476 -17.9476 -17.9283 -17.9283 -17.9163 -17.9163 -17.9013 -17.9013 -17.8778 -17.8778 -7.9908 -7.9908 -7.7592 -7.7592 -7.7034 -7.7034 -7.5533 -7.5533 -5.4596 -5.4596 -5.4427 -5.4427 -5.4287 -5.4287 -5.3944 -5.3944 -5.2619 -5.2619 -5.2070 -5.2070 -5.1133 -5.1133 -5.0916 -5.0916 -5.0075 -5.0075 -4.9497 -4.9497 -4.9396 -4.9396 -4.9033 -4.9033 -1.6355 -1.6355 -1.5667 -1.5667 -1.5276 -1.5276 -1.4739 -1.4739 -1.3937 -1.3937 -1.2884 -1.2884 -1.2776 -1.2776 -1.1629 -1.1629 -1.1309 -1.1309 -1.0261 -1.0261 -1.0084 -1.0084 -0.8053 -0.8053 -0.7400 -0.7400 -0.6660 -0.6660 -0.6083 -0.6083 -0.5555 -0.5555 -0.4045 -0.4045 -0.2960 -0.2960 -0.2900 -0.2900 -0.2659 -0.2659 1.2487 1.2487 1.3762 1.3762 1.3949 1.3949 1.4593 1.4593 1.4733 1.4733 1.5591 1.5591 1.6031 1.6031 1.6167 1.6167 1.6410 1.6410 1.6635 1.6635 1.8064 1.8064 1.8319 1.8319 8.9196 8.9196 9.2131 9.2131 9.3585 9.3585 9.5247 9.5247 9.7285 9.7285 9.7634 9.7634 9.7974 9.7974 9.8791 9.8791 9.9319 9.9319 9.9739 9.9739 10.0443 10.0443 10.1445 10.1445 10.2370 10.2370 10.2769 10.2770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3522 0.0000 ( 34042 PWs) bands (ev): -40.9503 -40.9503 -40.9503 -40.9503 -40.9502 -40.9502 -40.9502 -40.9502 -24.4010 -24.4010 -24.4010 -24.4010 -24.3859 -24.3859 -24.3859 -24.3859 -18.1515 -18.1515 -18.1502 -18.1502 -18.1441 -18.1441 -18.1426 -18.1426 -18.0029 -18.0029 -17.9840 -17.9840 -17.9489 -17.9489 -17.9440 -17.9440 -17.9310 -17.9310 -17.9127 -17.9127 -17.8882 -17.8882 -17.8840 -17.8840 -7.9406 -7.9406 -7.9403 -7.9403 -7.5568 -7.5568 -7.5566 -7.5566 -5.4900 -5.4900 -5.4789 -5.4789 -5.4090 -5.4090 -5.4010 -5.4010 -5.2146 -5.2146 -5.2115 -5.2115 -5.1411 -5.1411 -5.1353 -5.1353 -4.9418 -4.9418 -4.9398 -4.9398 -4.9116 -4.9116 -4.9043 -4.9043 -1.6652 -1.6652 -1.6633 -1.6633 -1.4753 -1.4753 -1.4718 -1.4718 -1.4080 -1.4080 -1.4062 -1.4062 -1.2603 -1.2603 -1.2600 -1.2600 -1.0181 -1.0181 -1.0172 -1.0172 -0.9245 -0.9245 -0.9237 -0.9237 -0.6433 -0.6433 -0.6328 -0.6328 -0.4395 -0.4395 -0.4323 -0.4323 -0.4037 -0.4037 -0.3936 -0.3936 -0.3551 -0.3551 -0.3503 -0.3503 1.2602 1.2602 1.2652 1.2652 1.4649 1.4649 1.4664 1.4664 1.4796 1.4796 1.4857 1.4857 1.5524 1.5524 1.5535 1.5535 1.6274 1.6274 1.6289 1.6289 1.9207 1.9207 1.9207 1.9207 8.9428 8.9428 8.9448 8.9448 9.6161 9.6161 9.6247 9.6247 9.7701 9.7702 9.7823 9.7823 9.9196 9.9196 9.9392 9.9392 10.0158 10.0158 10.0161 10.0161 10.1139 10.1139 10.1143 10.1143 10.2681 10.2682 10.2932 10.2934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3522 0.1861 ( 34046 PWs) bands (ev): -40.9503 -40.9503 -40.9503 -40.9503 -40.9502 -40.9502 -40.9502 -40.9502 -24.3972 -24.3972 -24.3972 -24.3972 -24.3897 -24.3897 -24.3897 -24.3897 -18.1508 -18.1508 -18.1490 -18.1490 -18.1457 -18.1457 -18.1435 -18.1435 -17.9863 -17.9863 -17.9705 -17.9705 -17.9561 -17.9561 -17.9535 -17.9535 -17.9239 -17.9239 -17.9085 -17.9085 -17.8998 -17.8998 -17.8969 -17.8969 -7.8503 -7.8503 -7.8502 -7.8502 -7.6591 -7.6591 -7.6589 -7.6589 -5.4647 -5.4647 -5.4560 -5.4560 -5.4144 -5.4144 -5.4136 -5.4136 -5.1992 -5.1992 -5.1904 -5.1904 -5.1441 -5.1441 -5.1392 -5.1392 -4.9496 -4.9496 -4.9465 -4.9465 -4.9326 -4.9326 -4.9307 -4.9307 -1.5122 -1.5122 -1.5111 -1.5111 -1.4568 -1.4568 -1.4538 -1.4538 -1.3853 -1.3853 -1.3835 -1.3835 -1.2417 -1.2417 -1.2413 -1.2413 -1.1411 -1.1411 -1.1389 -1.1389 -1.0579 -1.0579 -1.0572 -1.0572 -0.5760 -0.5760 -0.5657 -0.5657 -0.4847 -0.4847 -0.4744 -0.4744 -0.3873 -0.3873 -0.3771 -0.3771 -0.3610 -0.3610 -0.3535 -0.3535 1.3211 1.3211 1.3255 1.3255 1.4286 1.4286 1.4304 1.4304 1.5216 1.5216 1.5261 1.5261 1.5710 1.5710 1.5729 1.5729 1.6434 1.6434 1.6464 1.6464 1.8309 1.8309 1.8313 1.8313 9.1352 9.1352 9.1355 9.1355 9.5194 9.5194 9.5263 9.5263 9.7456 9.7456 9.7535 9.7535 9.8943 9.8943 9.8977 9.8977 9.9984 9.9984 10.0089 10.0089 10.0440 10.0440 10.0463 10.0463 10.3264 10.3265 10.3401 10.3404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 34036 PWs) bands (ev): -40.9513 -40.9513 -40.9513 -40.9513 -40.9492 -40.9492 -40.9492 -40.9492 -24.4059 -24.4059 -24.3850 -24.3850 -24.3846 -24.3846 -24.3735 -24.3735 -18.1800 -18.1800 -18.1536 -18.1536 -18.1194 -18.1194 -18.0945 -18.0945 -18.0433 -18.0433 -18.0061 -18.0061 -17.9885 -17.9885 -17.9825 -17.9825 -17.9321 -17.9321 -17.9209 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occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1861 ( 33993 PWs) bands (ev): -40.9513 -40.9513 -40.9513 -40.9513 -40.9492 -40.9492 -40.9492 -40.9492 -24.4024 -24.4024 -24.3939 -24.3939 -24.3782 -24.3782 -24.3745 -24.3745 -18.1750 -18.1750 -18.1626 -18.1626 -18.1108 -18.1108 -18.0991 -18.0991 -18.0329 -18.0329 -18.0155 -18.0155 -17.9889 -17.9889 -17.9873 -17.9873 -17.9328 -17.9328 -17.9278 -17.9278 -17.8942 -17.8942 -17.8806 -17.8806 -7.8465 -7.8465 -7.7263 -7.7263 -7.5276 -7.5276 -7.4945 -7.4945 -5.3998 -5.3998 -5.3968 -5.3968 -5.3753 -5.3753 -5.3548 -5.3548 -5.2594 -5.2594 -5.2470 -5.2470 -5.2269 -5.2269 -5.1968 -5.1968 -4.9399 -4.9399 -4.9276 -4.9276 -4.8229 -4.8229 -4.7932 -4.7932 -1.6503 -1.6503 -1.6484 -1.6484 -1.5739 -1.5739 -1.5458 -1.5458 -1.3753 -1.3753 -1.3403 -1.3403 -1.2848 -1.2848 -1.2356 -1.2356 -1.0595 -1.0595 -0.9927 -0.9927 -0.9580 -0.9580 -0.9393 -0.9393 -0.8852 -0.8852 -0.8303 -0.8303 -0.8088 -0.8088 -0.7951 -0.7951 -0.5160 -0.5160 -0.4600 -0.4600 -0.3485 -0.3485 -0.2945 -0.2945 1.3125 1.3125 1.3894 1.3894 1.5125 1.5125 1.5570 1.5570 1.5722 1.5722 1.6173 1.6173 1.6458 1.6458 1.6876 1.6876 1.7045 1.7045 1.7378 1.7378 1.7841 1.7841 1.8043 1.8043 9.0271 9.0271 9.2109 9.2109 9.6429 9.6429 9.6853 9.6853 9.7196 9.7196 9.7474 9.7474 9.8482 9.8482 9.8711 9.8711 9.9444 9.9444 10.0129 10.0129 10.0299 10.0299 10.0668 10.0668 10.1560 10.1560 10.1989 10.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1761-0.0000 ( 34061 PWs) bands (ev): -40.9510 -40.9510 -40.9510 -40.9510 -40.9495 -40.9495 -40.9495 -40.9495 -24.4015 -24.4015 -24.3856 -24.3856 -24.3843 -24.3843 -24.3775 -24.3775 -18.1738 -18.1738 -18.1554 -18.1554 -18.1331 -18.1331 -18.1142 -18.1142 -18.0322 -18.0322 -18.0007 -18.0007 -17.9880 -17.9880 -17.9836 -17.9836 -17.9299 -17.9299 -17.9213 -17.9213 -17.8956 -17.8956 -17.8793 -17.8793 -7.8447 -7.8447 -7.6294 -7.6294 -7.5899 -7.5899 -7.5360 -7.5360 -5.4143 -5.4143 -5.3991 -5.3991 -5.3770 -5.3770 -5.3489 -5.3489 -5.3220 -5.3220 -5.2430 -5.2430 -5.2098 -5.2098 -5.1655 -5.1655 -4.9467 -4.9467 -4.9089 -4.9089 -4.7816 -4.7816 -4.7543 -4.7543 -1.6977 -1.6977 -1.6788 -1.6788 -1.6317 -1.6317 -1.5862 -1.5862 -1.5244 -1.5244 -1.4230 -1.4230 -1.3719 -1.3719 -1.2456 -1.2456 -1.1695 -1.1695 -1.1561 -1.1561 -0.9952 -0.9952 -0.9902 -0.9902 -0.7633 -0.7633 -0.6332 -0.6332 -0.5805 -0.5805 -0.4600 -0.4600 -0.4425 -0.4425 -0.4307 -0.4307 -0.3578 -0.3578 -0.3402 -0.3402 1.2346 1.2346 1.2953 1.2953 1.5001 1.5001 1.5254 1.5254 1.5811 1.5811 1.6096 1.6096 1.6848 1.6848 1.7224 1.7224 1.7385 1.7385 1.7466 1.7466 1.7612 1.7612 1.7821 1.7821 9.1271 9.1271 9.3348 9.3348 9.5139 9.5139 9.5170 9.5170 9.7708 9.7708 9.8194 9.8194 9.8530 9.8530 9.8869 9.8869 10.0016 10.0016 10.0161 10.0161 10.0458 10.0458 10.0743 10.0743 10.1798 10.1798 10.2013 10.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1761 0.1861 ( 34042 PWs) bands (ev): -40.9510 -40.9510 -40.9510 -40.9510 -40.9495 -40.9495 -40.9495 -40.9495 -24.3985 -24.3985 -24.3915 -24.3915 -24.3808 -24.3808 -24.3782 -24.3782 -18.1715 -18.1715 -18.1631 -18.1631 -18.1278 -18.1278 -18.1191 -18.1191 -18.0209 -18.0209 -18.0057 -18.0057 -17.9878 -17.9878 -17.9841 -17.9841 -17.9264 -17.9264 -17.9206 -17.9206 -17.8959 -17.8959 -17.8842 -17.8842 -7.8042 -7.8042 -7.6971 -7.6971 -7.5788 -7.5788 -7.5330 -7.5330 -5.4186 -5.4186 -5.4044 -5.4044 -5.3738 -5.3738 -5.3569 -5.3569 -5.2655 -5.2655 -5.2368 -5.2368 -5.2111 -5.2111 -5.1739 -5.1739 -4.9077 -4.9077 -4.8913 -4.8913 -4.8139 -4.8139 -4.7973 -4.7973 -1.6860 -1.6860 -1.6385 -1.6385 -1.6199 -1.6199 -1.5573 -1.5573 -1.5004 -1.5004 -1.4234 -1.4234 -1.3719 -1.3719 -1.2710 -1.2710 -1.1718 -1.1718 -1.1307 -1.1307 -1.0538 -1.0538 -1.0316 -1.0316 -0.7709 -0.7709 -0.7118 -0.7118 -0.5996 -0.5996 -0.5451 -0.5451 -0.4030 -0.4030 -0.3895 -0.3895 -0.3623 -0.3623 -0.3359 -0.3359 1.3277 1.3277 1.3829 1.3829 1.5140 1.5140 1.5412 1.5412 1.5732 1.5732 1.6107 1.6107 1.6526 1.6526 1.6900 1.6900 1.7043 1.7043 1.7307 1.7307 1.7703 1.7703 1.7818 1.7818 9.1415 9.1415 9.3089 9.3089 9.5758 9.5758 9.6316 9.6316 9.7042 9.7042 9.7870 9.7870 9.8836 9.8836 9.8991 9.8991 9.9194 9.9194 9.9660 9.9660 10.0434 10.0434 10.0988 10.0988 10.2197 10.2198 10.2451 10.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3522-0.0000 ( 34104 PWs) bands (ev): -40.9503 -40.9503 -40.9503 -40.9503 -40.9502 -40.9502 -40.9502 -40.9502 -24.3913 -24.3913 -24.3913 -24.3913 -24.3831 -24.3831 -24.3831 -24.3831 -18.1547 -18.1547 -18.1535 -18.1535 -18.1481 -18.1481 -18.1468 -18.1468 -18.0166 -18.0166 -18.0004 -18.0004 -17.9922 -17.9922 -17.9814 -17.9814 -17.9282 -17.9282 -17.9217 -17.9217 -17.8820 -17.8820 -17.8811 -17.8811 -7.7335 -7.7335 -7.7331 -7.7331 -7.5746 -7.5746 -7.5743 -7.5743 -5.4303 -5.4303 -5.4211 -5.4211 -5.3669 -5.3669 -5.3642 -5.3642 -5.2948 -5.2948 -5.2870 -5.2870 -5.1549 -5.1549 -5.1507 -5.1507 -4.8883 -4.8883 -4.8874 -4.8874 -4.7695 -4.7695 -4.7661 -4.7661 -1.6999 -1.6999 -1.6926 -1.6926 -1.6487 -1.6487 -1.6432 -1.6432 -1.5823 -1.5823 -1.5758 -1.5758 -1.4062 -1.4062 -1.4030 -1.4030 -1.1609 -1.1609 -1.1584 -1.1584 -1.0157 -1.0157 -1.0151 -1.0151 -0.5843 -0.5843 -0.5782 -0.5782 -0.4821 -0.4821 -0.4769 -0.4769 -0.3745 -0.3745 -0.3712 -0.3712 -0.3278 -0.3278 -0.3236 -0.3236 1.2767 1.2767 1.2785 1.2785 1.5059 1.5059 1.5077 1.5077 1.5976 1.5976 1.5999 1.5999 1.7025 1.7025 1.7094 1.7094 1.7156 1.7156 1.7207 1.7207 1.7645 1.7645 1.7649 1.7649 9.2640 9.2640 9.2680 9.2680 9.4827 9.4827 9.4844 9.4844 9.8876 9.8876 9.8988 9.8988 9.9167 9.9167 9.9243 9.9243 9.9700 9.9700 9.9763 9.9763 10.0909 10.0909 10.1107 10.1107 10.1824 10.1824 10.2064 10.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3522 0.1861 ( 34050 PWs) bands (ev): -40.9502 -40.9502 -40.9502 -40.9502 -40.9502 -40.9502 -40.9502 -40.9502 -24.3893 -24.3893 -24.3893 -24.3893 -24.3852 -24.3852 -24.3852 -24.3852 -18.1565 -18.1565 -18.1552 -18.1552 -18.1507 -18.1507 -18.1493 -18.1493 -18.0048 -18.0048 -17.9946 -17.9946 -17.9899 -17.9899 -17.9870 -17.9870 -17.9189 -17.9189 -17.9131 -17.9131 -17.8941 -17.8941 -17.8926 -17.8926 -7.6974 -7.6974 -7.6972 -7.6972 -7.6183 -7.6183 -7.6181 -7.6181 -5.4228 -5.4228 -5.4181 -5.4181 -5.3718 -5.3718 -5.3685 -5.3685 -5.2558 -5.2558 -5.2485 -5.2485 -5.1688 -5.1688 -5.1678 -5.1678 -4.8656 -4.8656 -4.8640 -4.8640 -4.8049 -4.8049 -4.8040 -4.8040 -1.6800 -1.6800 -1.6779 -1.6779 -1.6553 -1.6553 -1.6521 -1.6521 -1.4989 -1.4989 -1.4965 -1.4965 -1.4047 -1.4047 -1.4024 -1.4024 -1.1977 -1.1977 -1.1966 -1.1966 -1.1101 -1.1101 -1.1101 -1.1101 -0.5501 -0.5501 -0.5447 -0.5447 -0.4893 -0.4893 -0.4879 -0.4879 -0.3822 -0.3822 -0.3801 -0.3801 -0.3477 -0.3477 -0.3434 -0.3434 1.3586 1.3586 1.3603 1.3603 1.5191 1.5191 1.5194 1.5194 1.5877 1.5877 1.5893 1.5893 1.6781 1.6781 1.6789 1.6789 1.7196 1.7196 1.7206 1.7206 1.7506 1.7506 1.7518 1.7518 9.3580 9.3580 9.3598 9.3598 9.5289 9.5289 9.5310 9.5310 9.7341 9.7341 9.7388 9.7388 9.8490 9.8490 9.8536 9.8536 9.9944 9.9944 9.9987 9.9987 10.0904 10.0904 10.0960 10.0960 10.2788 10.2789 10.2867 10.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9798 ev ! total energy = -714.98107564 Ry Harris-Foulkes estimate = -714.98107564 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -381.50820517 Ry hartree contribution = 249.30425467 Ry xc contribution = -179.17255078 Ry ewald contribution = -403.60457436 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiClO4.save init_run : 19.12s CPU 13.23s WALL ( 1 calls) electrons : 776.89s CPU 580.34s WALL ( 1 calls) Called by init_run: wfcinit : 17.07s CPU 11.96s WALL ( 1 calls) potinit : 0.38s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 610.87s CPU 492.88s WALL ( 15 calls) sum_band : 157.47s CPU 82.25s WALL ( 15 calls) v_of_rho : 0.40s CPU 0.21s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.37s CPU 0.19s WALL ( 16 calls) newd : 7.83s CPU 4.83s WALL ( 16 calls) mix_rho : 0.52s CPU 0.28s WALL ( 15 calls) Called by c_bands: init_us_2 : 4.93s CPU 2.51s WALL ( 558 calls) cegterg : 569.37s CPU 471.05s WALL ( 270 calls) Called by sum_band: sum_band:bec : 6.94s CPU 3.52s WALL ( 270 calls) addusdens : 5.53s CPU 3.84s WALL ( 15 calls) Called by *egterg: h_psi : 362.09s CPU 267.59s WALL ( 1165 calls) s_psi : 33.17s CPU 33.11s WALL ( 1165 calls) g_psi : 1.38s CPU 1.42s WALL ( 877 calls) cdiaghg : 65.45s CPU 66.51s WALL ( 1147 calls) cegterg:over : 37.68s CPU 37.71s WALL ( 877 calls) cegterg:upda : 35.93s CPU 36.73s WALL ( 877 calls) cegterg:last : 11.75s CPU 11.74s WALL ( 272 calls) cdiaghg:chol : 4.16s CPU 4.37s WALL ( 1147 calls) cdiaghg:inve : 3.32s CPU 3.27s WALL ( 1147 calls) cdiaghg:para : 5.96s CPU 6.18s WALL ( 2294 calls) Called by h_psi: h_psi:vloc : 294.35s CPU 200.62s WALL ( 1165 calls) h_psi:vnl : 63.59s CPU 63.72s WALL ( 1165 calls) add_vuspsi : 30.73s CPU 30.92s WALL ( 1165 calls) General routines calbec : 67.57s CPU 50.48s WALL ( 1435 calls) fft : 0.96s CPU 0.49s WALL ( 300 calls) fftw : 376.00s CPU 238.28s WALL ( 587616 calls) Parallel routines fft_scatter : 110.24s CPU 82.36s WALL ( 587916 calls) PWSCF : 13m30.60s CPU 10m12.95s WALL This run was terminated on: 0:40: 3 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=