Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:19:32 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 30 8 1467 775 125 Max 46 31 9 1470 810 131 Sum 3243 2161 647 105687 56935 9263 bravais-lattice index = 14 lattice parameter (alat) = 12.1749 a.u. unit-cell volume = 1350.0196 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.174949 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.428827 celldm(5)= -0.428827 celldm(6)= -0.142345 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.142345 0.989817 0.000000 ) a(3) = ( -0.428827 -0.494909 0.755760 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.143810 0.661586 ) b(2) = ( 0.000000 1.010288 0.661586 ) b(3) = ( 0.000000 0.000000 1.323172 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 K 9.00 39.09830 K( 1.00) S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2646344), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5292688), wk = 0.0160000 k( 4) = ( 0.0000000 0.2020575 0.1323172), wk = 0.0320000 k( 5) = ( 0.0000000 0.2020575 0.3969516), wk = 0.0320000 k( 6) = ( 0.0000000 0.2020575 0.6615860), wk = 0.0160000 k( 7) = ( 0.0000000 0.4041151 0.2646344), wk = 0.0320000 k( 8) = ( 0.0000000 0.4041151 0.5292688), wk = 0.0320000 k( 9) = ( 0.0000000 0.4041151 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0287620 0.1323172), wk = 0.0320000 k( 11) = ( 0.2000000 0.0287620 0.3969516), wk = 0.0320000 k( 12) = ( 0.2000000 0.0287620 0.6615860), wk = 0.0160000 k( 13) = ( 0.2000000 0.2308195 0.2646344), wk = 0.0320000 k( 14) = ( 0.2000000 0.2308195 0.5292688), wk = 0.0320000 k( 15) = ( 0.2000000 0.2308195 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4328770 0.3969516), wk = 0.0320000 k( 17) = ( 0.2000000 0.4328770 0.6615860), wk = 0.0160000 k( 18) = ( 0.2000000 0.4328770 -0.1323172), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3753531 -0.1323172), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3753531 0.3969516), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3753531 -0.6615860), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1732956 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1732956 0.2646344), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1732956 0.5292688), wk = 0.0320000 k( 25) = ( 0.4000000 0.0575239 0.2646344), wk = 0.0320000 k( 26) = ( 0.4000000 0.0575239 0.5292688), wk = 0.0320000 k( 27) = ( 0.4000000 0.0575239 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2595815 0.3969516), wk = 0.0320000 k( 29) = ( 0.4000000 0.2595815 0.6615860), wk = 0.0160000 k( 30) = ( 0.4000000 0.2595815 -0.1323172), wk = 0.0320000 k( 31) = ( 0.4000000 0.4616390 0.5292688), wk = 0.0320000 k( 32) = ( 0.4000000 0.4616390 1.0585376), wk = 0.0320000 k( 33) = ( 0.4000000 0.4616390 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3465912 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3465912 0.2646344), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3465912 0.5292688), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1445336 0.1323172), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1445336 0.3969516), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1445336 0.6615860), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 105687 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 56935 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 220, 72) NL pseudopotentials 0.46 Mb ( 110, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1468) G-vector shells 0.01 Mb ( 693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 220, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.60 Mb ( 272, 2, 72) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 59.97966, renormalised to 60.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 20.2 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 87.1 secs total energy = -331.07405229 Ry Harris-Foulkes estimate = -331.33559728 Ry estimated scf accuracy < 0.38650388 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 3.0 total cpu time spent up to now is 129.4 secs total energy = -331.14351606 Ry Harris-Foulkes estimate = -331.32457338 Ry estimated scf accuracy < 0.35346508 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 160.1 secs total energy = -331.22491164 Ry Harris-Foulkes estimate = -331.23295863 Ry estimated scf accuracy < 0.01615887 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 3.5 total cpu time spent up to now is 199.8 secs total energy = -331.22879319 Ry Harris-Foulkes estimate = -331.22999204 Ry estimated scf accuracy < 0.00238052 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 3.0 total cpu time spent up to now is 237.7 secs total energy = -331.22942108 Ry Harris-Foulkes estimate = -331.22960483 Ry estimated scf accuracy < 0.00041589 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-07, avg # of iterations = 2.3 total cpu time spent up to now is 274.2 secs total energy = -331.22950463 Ry Harris-Foulkes estimate = -331.22950345 Ry estimated scf accuracy < 0.00000197 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 3.5 total cpu time spent up to now is 321.0 secs total energy = -331.22950640 Ry Harris-Foulkes estimate = -331.22950633 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-10, avg # of iterations = 2.1 total cpu time spent up to now is 355.4 secs total energy = -331.22950654 Ry Harris-Foulkes estimate = -331.22950648 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 394.6 secs total energy = -331.22950661 Ry Harris-Foulkes estimate = -331.22950657 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 2.4 total cpu time spent up to now is 432.0 secs total energy = -331.22950666 Ry Harris-Foulkes estimate = -331.22950663 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 2.4 total cpu time spent up to now is 469.2 secs total energy = -331.22950672 Ry Harris-Foulkes estimate = -331.22950668 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 2.4 total cpu time spent up to now is 505.6 secs total energy = -331.22950672 Ry Harris-Foulkes estimate = -331.22950673 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 537.1 secs total energy = -331.22950670 Ry Harris-Foulkes estimate = -331.22950672 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 577.0 secs total energy = -331.22946018 Ry Harris-Foulkes estimate = -331.22950691 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 6.1 total cpu time spent up to now is 636.8 secs total energy = -331.22930774 Ry Harris-Foulkes estimate = -331.22950840 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 7.0 total cpu time spent up to now is 707.6 secs total energy = -331.22934086 Ry Harris-Foulkes estimate = -331.22949877 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 7.0 total cpu time spent up to now is 776.1 secs total energy = -331.22949636 Ry Harris-Foulkes estimate = -331.22949071 Ry estimated scf accuracy < 0.00000012 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 4.3 total cpu time spent up to now is 827.2 secs total energy = -331.22943706 Ry Harris-Foulkes estimate = -331.22950012 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 6.3 total cpu time spent up to now is 890.9 secs total energy = -331.22947753 Ry Harris-Foulkes estimate = -331.22950126 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 5.8 total cpu time spent up to now is 951.4 secs total energy = -331.22950056 Ry Harris-Foulkes estimate = -331.22950100 Ry estimated scf accuracy < 0.00000005 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 3.2 total cpu time spent up to now is 998.2 secs total energy = -331.22949963 Ry Harris-Foulkes estimate = -331.22950099 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1048.5 secs total energy = -331.22948739 Ry Harris-Foulkes estimate = -331.22950068 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1106.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7049 PWs) bands (ev): -23.9416 -23.9416 -8.7641 -8.7641 -7.6673 -7.6673 -7.4202 -7.4202 -7.4086 -7.4086 -6.8864 -6.8864 -6.8416 -6.8416 -6.8115 -6.8115 -3.0439 -3.0439 0.0692 0.0692 0.3946 0.3946 0.5068 0.5068 0.9006 0.9006 1.1213 1.1213 1.6706 1.6706 1.7836 1.7836 2.0091 2.0091 2.0217 2.0217 2.1288 2.1288 2.2708 2.2708 2.3373 2.3373 3.0186 3.0186 3.0418 3.0418 3.5617 3.5617 3.5998 3.5998 4.0356 4.0356 4.4578 4.4578 4.4624 4.4624 4.5107 4.5107 4.7213 4.7213 6.0284 6.0284 8.1998 8.1998 9.0453 9.0453 9.5911 9.5911 9.9189 9.9189 10.1283 10.1283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2646 ( 7118 PWs) bands (ev): -23.9416 -23.9416 -8.7110 -8.7104 -7.6813 -7.6624 -7.4483 -7.4325 -7.4154 -7.4001 -6.9525 -6.9490 -6.8911 -6.8899 -6.7989 -6.7911 -2.9807 -2.9785 0.0892 0.1463 0.2468 0.2748 0.5897 0.6774 0.9399 0.9794 1.3829 1.4041 1.4881 1.5979 1.6742 1.7476 1.9399 2.0104 2.0464 2.1085 2.1751 2.3257 2.3380 2.4209 2.4556 2.5614 2.8375 2.9106 3.0169 3.1017 3.3052 3.3198 3.3849 3.4244 3.7878 3.8543 4.1353 4.1620 4.3075 4.3527 4.6348 4.6607 4.9448 4.9879 6.7053 6.7066 8.2148 8.2189 8.6647 8.8520 9.2407 9.4359 9.4738 9.5858 9.6219 9.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.5293 ( 7124 PWs) bands (ev): -23.9416 -23.9416 -8.5939 -8.5922 -7.7242 -7.7064 -7.5313 -7.5063 -7.4480 -7.4431 -6.9474 -6.9474 -6.9304 -6.9163 -6.8265 -6.8178 -2.8599 -2.8578 -0.0694 -0.0606 0.5024 0.5839 0.7287 0.8074 1.0622 1.1287 1.1908 1.2216 1.4824 1.4948 1.6465 1.6666 1.8949 1.9040 2.0946 2.1105 2.2356 2.2868 2.3116 2.4633 2.6889 2.6942 2.7434 2.7969 3.2745 3.3152 3.4952 3.5227 3.5535 3.6079 3.7902 3.7992 3.9038 3.9084 4.0139 4.0316 4.3594 4.3615 5.1379 5.1725 6.8827 6.8837 8.2882 8.3001 8.3981 8.4075 8.7400 8.7802 9.4926 9.5341 9.7246 9.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2021 0.1323 ( 7093 PWs) bands (ev): -23.9416 -23.9416 -8.7242 -8.7241 -7.6810 -7.6541 -7.4530 -7.4243 -7.4024 -7.3907 -6.9425 -6.9334 -6.8963 -6.8760 -6.8109 -6.7949 -3.0141 -3.0129 0.1086 0.2034 0.3136 0.4309 0.5885 0.6221 0.9166 0.9587 1.2678 1.3055 1.4990 1.7032 1.7390 1.8187 1.8805 1.9635 2.0537 2.1275 2.2152 2.2348 2.2785 2.3702 2.3794 2.4166 2.8577 2.8806 2.9165 3.0507 3.3190 3.3379 3.5541 3.5618 3.9024 4.0019 4.0434 4.0629 4.2829 4.2891 4.7171 4.7469 4.9238 4.9436 6.6086 6.6154 8.0869 8.0991 8.7893 8.9497 9.2485 9.4105 9.5877 9.7181 10.0906 10.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2021 0.3970 ( 7101 PWs) bands (ev): -23.9415 -23.9415 -8.6436 -8.6422 -7.6985 -7.6670 -7.4862 -7.4557 -7.4386 -7.3920 -7.0042 -6.9982 -6.9347 -6.9172 -6.8042 -6.7965 -2.9192 -2.9168 0.0912 0.1165 0.3530 0.4004 0.7790 0.8422 1.0195 1.0870 1.2143 1.3148 1.4842 1.5585 1.6450 1.6918 1.9101 2.0098 2.1453 2.1980 2.2313 2.2849 2.3526 2.5313 2.5830 2.6668 2.7296 2.7513 3.0179 3.0576 3.2147 3.3091 3.3719 3.4136 3.6602 3.7062 4.0043 4.0343 4.1321 4.1684 4.6096 4.6481 5.1809 5.2144 6.8952 6.8985 8.2214 8.2725 8.7339 8.7895 8.9614 9.0033 9.2278 9.2942 9.6009 9.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2021 0.6616 ( 7114 PWs) bands (ev): -23.9415 -23.9415 -8.5730 -8.5717 -7.7375 -7.7110 -7.5486 -7.5021 -7.4831 -7.3916 -6.9782 -6.9748 -6.8931 -6.8899 -6.8664 -6.8526 -2.8508 -2.8500 0.0206 0.0488 0.5321 0.5388 0.8074 0.8439 1.0664 1.0791 1.1676 1.2468 1.4666 1.4910 1.6037 1.6416 1.9105 1.9395 1.9905 2.0705 2.2687 2.2702 2.3714 2.4040 2.6623 2.6836 2.7432 2.7730 3.2163 3.3607 3.4138 3.4336 3.5708 3.5820 3.8545 3.8857 3.9082 3.9167 4.0201 4.0313 4.5981 4.6123 4.8746 4.9037 6.8462 6.8475 8.2140 8.2233 8.4350 8.4373 8.7246 8.7484 9.5622 9.5935 9.9516 9.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4041 0.2646 ( 7109 PWs) bands (ev): -23.9415 -23.9415 -8.6539 -8.6538 -7.6755 -7.6559 -7.4597 -7.4279 -7.3905 -7.3856 -7.0890 -7.0850 -6.9274 -6.9210 -6.7826 -6.7753 -2.9527 -2.9518 0.1712 0.2450 0.3030 0.3879 0.9855 1.0344 1.0574 1.1075 1.2065 1.3054 1.3445 1.4016 1.7440 1.7471 2.0086 2.1242 2.1596 2.1869 2.2846 2.3080 2.3565 2.4654 2.5445 2.6559 2.6934 2.7274 2.7778 2.8945 3.1324 3.1563 3.1943 3.2219 3.6222 3.6955 3.9912 3.9950 4.1558 4.1626 4.6200 4.6439 5.3890 5.4012 7.0291 7.0318 8.1015 8.1632 8.4448 8.5253 9.3571 9.4144 9.4876 9.5125 10.1133 10.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4041 0.5293 ( 7127 PWs) bands (ev): -23.9415 -23.9415 -8.6141 -8.6127 -7.7001 -7.6718 -7.4942 -7.4624 -7.4459 -7.3691 -7.0712 -7.0603 -6.9228 -6.9020 -6.8146 -6.8026 -2.9106 -2.9089 0.1914 0.2428 0.3942 0.4283 0.8923 0.9092 1.0389 1.0999 1.2480 1.3226 1.4807 1.5319 1.5985 1.6256 1.9613 1.9944 2.0636 2.1460 2.2550 2.2794 2.3948 2.5209 2.5838 2.6260 2.6870 2.7366 2.8976 2.9856 3.1564 3.2034 3.4442 3.4857 3.6539 3.7113 3.9849 4.0131 4.0982 4.1321 4.6196 4.6472 5.1940 5.2088 6.9006 6.9052 8.1580 8.2286 8.4576 8.5677 8.9912 9.0677 9.5797 9.6507 9.9965 10.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4041-0.0000 ( 7108 PWs) bands (ev): -23.9416 -23.9416 -8.6682 -8.6677 -7.6739 -7.6731 -7.4556 -7.4533 -7.4032 -7.4030 -7.0266 -7.0261 -6.8782 -6.8738 -6.8184 -6.8151 -2.9761 -2.9744 0.1953 0.2605 0.3801 0.3894 0.8334 0.8772 0.9298 0.9722 1.3560 1.4187 1.4449 1.5391 1.6771 1.7125 1.9552 1.9986 2.0820 2.1405 2.1525 2.2689 2.3601 2.4398 2.4657 2.5660 2.6929 2.7325 2.8478 2.8726 3.1777 3.1851 3.5284 3.5482 3.7176 3.7583 4.0498 4.0828 4.2673 4.2968 4.5600 4.5989 5.1657 5.1924 6.8707 6.8721 7.9877 8.0014 8.8426 8.9095 9.0895 9.1085 9.6703 9.7452 9.7797 9.8389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0288 0.1323 ( 7093 PWs) bands (ev): -23.9416 -23.9416 -8.7242 -8.7241 -7.6810 -7.6541 -7.4530 -7.4243 -7.4024 -7.3907 -6.9425 -6.9334 -6.8963 -6.8760 -6.8109 -6.7949 -3.0141 -3.0129 0.1086 0.2034 0.3136 0.4309 0.5885 0.6221 0.9166 0.9587 1.2678 1.3055 1.4990 1.7032 1.7390 1.8187 1.8805 1.9635 2.0537 2.1275 2.2152 2.2348 2.2785 2.3702 2.3794 2.4166 2.8577 2.8806 2.9165 3.0507 3.3190 3.3379 3.5540 3.5618 3.9024 4.0019 4.0433 4.0629 4.2829 4.2891 4.7171 4.7469 4.9238 4.9436 6.6086 6.6154 8.0869 8.0991 8.7893 8.9497 9.2485 9.4105 9.5877 9.7181 10.0906 10.1485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0288 0.3970 ( 7101 PWs) bands (ev): -23.9415 -23.9415 -8.6436 -8.6422 -7.6985 -7.6670 -7.4862 -7.4557 -7.4386 -7.3920 -7.0042 -6.9982 -6.9347 -6.9172 -6.8042 -6.7965 -2.9192 -2.9168 0.0912 0.1165 0.3530 0.4004 0.7790 0.8422 1.0195 1.0870 1.2143 1.3148 1.4842 1.5585 1.6450 1.6918 1.9101 2.0098 2.1453 2.1980 2.2313 2.2849 2.3526 2.5313 2.5830 2.6668 2.7296 2.7513 3.0179 3.0576 3.2147 3.3091 3.3719 3.4136 3.6602 3.7062 4.0043 4.0343 4.1321 4.1684 4.6096 4.6481 5.1809 5.2144 6.8952 6.8985 8.2214 8.2725 8.7339 8.7895 8.9614 9.0033 9.2278 9.2942 9.6009 9.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0288 0.6616 ( 7114 PWs) bands (ev): -23.9415 -23.9415 -8.5730 -8.5717 -7.7375 -7.7110 -7.5486 -7.5021 -7.4831 -7.3916 -6.9782 -6.9747 -6.8931 -6.8899 -6.8664 -6.8527 -2.8508 -2.8500 0.0206 0.0488 0.5321 0.5388 0.8074 0.8439 1.0664 1.0791 1.1676 1.2468 1.4666 1.4910 1.6037 1.6416 1.9105 1.9395 1.9905 2.0705 2.2687 2.2702 2.3714 2.4040 2.6623 2.6836 2.7432 2.7730 3.2163 3.3607 3.4138 3.4336 3.5708 3.5820 3.8545 3.8857 3.9082 3.9167 4.0201 4.0313 4.5981 4.6123 4.8746 4.9037 6.8462 6.8475 8.2140 8.2233 8.4350 8.4373 8.7246 8.7484 9.5622 9.5935 9.9516 9.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2308 0.2646 ( 7108 PWs) bands (ev): -23.9416 -23.9416 -8.6682 -8.6678 -7.6739 -7.6731 -7.4556 -7.4533 -7.4033 -7.4030 -7.0266 -7.0261 -6.8782 -6.8738 -6.8184 -6.8151 -2.9761 -2.9744 0.1952 0.2605 0.3801 0.3894 0.8334 0.8772 0.9298 0.9722 1.3560 1.4187 1.4449 1.5391 1.6771 1.7125 1.9552 1.9986 2.0820 2.1405 2.1525 2.2689 2.3601 2.4398 2.4657 2.5660 2.6929 2.7325 2.8479 2.8726 3.1777 3.1851 3.5284 3.5482 3.7177 3.7582 4.0498 4.0828 4.2673 4.2968 4.5600 4.5989 5.1657 5.1925 6.8707 6.8721 7.9878 8.0013 8.8426 8.9094 9.0895 9.1085 9.6703 9.7452 9.7797 9.8389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2308 0.5293 ( 7107 PWs) bands (ev): -23.9415 -23.9415 -8.6038 -8.6024 -7.7048 -7.6843 -7.5051 -7.5028 -7.4193 -7.3945 -6.9955 -6.9946 -6.9199 -6.9197 -6.8624 -6.8522 -2.8450 -2.8432 0.1191 0.1361 0.3248 0.3476 0.7838 0.8033 1.0623 1.1056 1.1959 1.2208 1.4913 1.4973 1.6101 1.6434 1.9354 1.9391 2.0310 2.1000 2.2208 2.2501 2.3540 2.4404 2.6552 2.6786 2.7534 2.7540 3.3782 3.3983 3.4907 3.5143 3.5923 3.6295 3.7524 3.7746 3.9459 3.9668 4.0074 4.0251 4.5051 4.5198 4.9178 4.9528 6.7398 6.7422 8.2181 8.2526 8.4725 8.4987 8.7672 8.8056 9.5774 9.6001 9.9099 9.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2308-0.0000 ( 7101 PWs) bands (ev): -23.9416 -23.9416 -8.6952 -8.6952 -7.6826 -7.6826 -7.4686 -7.4686 -7.4052 -7.4052 -6.9352 -6.9352 -6.8631 -6.8631 -6.8242 -6.8242 -3.0521 -3.0521 0.3673 0.3673 0.6194 0.6194 0.7128 0.7128 0.8553 0.8553 1.0695 1.0695 1.6825 1.6825 1.7499 1.7499 1.9283 1.9283 2.0264 2.0264 2.1694 2.1694 2.2925 2.2925 2.3160 2.3160 2.7187 2.7187 2.9363 2.9363 3.5326 3.5326 3.5664 3.5664 3.8394 3.8395 4.0665 4.0665 4.4212 4.4212 4.4370 4.4370 5.0388 5.0388 6.7644 6.7644 8.0893 8.0893 8.9266 8.9266 9.2219 9.2219 9.2857 9.2857 10.1799 10.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4329 0.3970 ( 7127 PWs) bands (ev): -23.9415 -23.9415 -8.6141 -8.6127 -7.7001 -7.6718 -7.4942 -7.4624 -7.4459 -7.3691 -7.0712 -7.0603 -6.9228 -6.9020 -6.8146 -6.8026 -2.9106 -2.9089 0.1913 0.2427 0.3942 0.4284 0.8923 0.9092 1.0389 1.0999 1.2480 1.3226 1.4807 1.5319 1.5985 1.6256 1.9613 1.9944 2.0636 2.1460 2.2550 2.2794 2.3948 2.5209 2.5838 2.6260 2.6870 2.7366 2.8976 2.9856 3.1564 3.2034 3.4442 3.4857 3.6539 3.7113 3.9849 4.0131 4.0982 4.1321 4.6196 4.6472 5.1940 5.2088 6.9006 6.9052 8.1579 8.2286 8.4576 8.5677 8.9912 9.0677 9.5797 9.6507 9.9965 10.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4329 0.6616 ( 7107 PWs) bands (ev): -23.9415 -23.9415 -8.6038 -8.6024 -7.7048 -7.6843 -7.5051 -7.5028 -7.4193 -7.3945 -6.9955 -6.9946 -6.9199 -6.9197 -6.8624 -6.8521 -2.8450 -2.8432 0.1190 0.1360 0.3248 0.3476 0.7838 0.8033 1.0623 1.1056 1.1959 1.2208 1.4913 1.4972 1.6101 1.6434 1.9354 1.9391 2.0310 2.1000 2.2208 2.2501 2.3540 2.4404 2.6552 2.6786 2.7534 2.7540 3.3782 3.3983 3.4907 3.5143 3.5923 3.6295 3.7524 3.7746 3.9459 3.9668 4.0074 4.0251 4.5051 4.5198 4.9178 4.9528 6.7398 6.7422 8.2182 8.2526 8.4725 8.4987 8.7672 8.8056 9.5774 9.6001 9.9099 9.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4329-0.1323 ( 7109 PWs) bands (ev): -23.9415 -23.9415 -8.6126 -8.6121 -7.7027 -7.6962 -7.5010 -7.4853 -7.4564 -7.4545 -7.0164 -7.0039 -6.8879 -6.8494 -6.8239 -6.7936 -3.0118 -3.0114 0.4026 0.5101 0.5633 0.6819 0.8577 0.8792 1.0323 1.0645 1.1907 1.2688 1.4679 1.6014 1.7259 1.7560 1.8314 2.0016 2.0272 2.0998 2.2013 2.2623 2.3158 2.3813 2.4152 2.4556 2.5768 2.5937 2.7695 2.8620 3.1353 3.1741 3.4099 3.4372 3.6421 3.7120 3.9498 3.9626 4.2951 4.2982 4.5360 4.5834 5.3602 5.3736 7.0660 7.0684 7.9411 8.0048 8.6160 8.6388 9.0826 9.1860 9.3667 9.4429 10.2042 10.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3754-0.1323 ( 7101 PWs) bands (ev): -23.9415 -23.9415 -8.6436 -8.6422 -7.6985 -7.6670 -7.4862 -7.4557 -7.4386 -7.3920 -7.0042 -6.9982 -6.9347 -6.9172 -6.8042 -6.7965 -2.9192 -2.9168 0.0911 0.1165 0.3530 0.4004 0.7790 0.8422 1.0195 1.0870 1.2143 1.3148 1.4842 1.5585 1.6450 1.6918 1.9101 2.0098 2.1453 2.1980 2.2313 2.2849 2.3526 2.5313 2.5830 2.6668 2.7296 2.7513 3.0179 3.0576 3.2147 3.3091 3.3719 3.4136 3.6602 3.7062 4.0043 4.0343 4.1321 4.1684 4.6096 4.6481 5.1809 5.2144 6.8951 6.8985 8.2214 8.2725 8.7339 8.7895 8.9614 9.0033 9.2278 9.2942 9.6009 9.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3754 0.3970 ( 7112 PWs) bands (ev): -23.9415 -23.9415 -8.5906 -8.5903 -7.7278 -7.6832 -7.5493 -7.4749 -7.4368 -7.4200 -7.0277 -7.0138 -6.9362 -6.9130 -6.7998 -6.7852 -2.9518 -2.9511 0.3101 0.3588 0.5286 0.5743 0.9817 1.0239 1.0496 1.1009 1.1913 1.2479 1.2697 1.3576 1.7234 1.7777 1.9671 2.0352 2.0853 2.1490 2.3219 2.3600 2.3872 2.4414 2.5281 2.6113 2.7062 2.7357 2.7421 2.7687 2.9683 3.0779 3.3322 3.3469 3.6049 3.6925 4.0109 4.0373 4.0678 4.0948 4.7471 4.7722 5.2602 5.2693 7.1148 7.1212 8.1372 8.3079 8.3859 8.5503 9.0474 9.1272 9.3396 9.3564 9.9458 9.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3754-0.6616 ( 7125 PWs) bands (ev): -23.9415 -23.9415 -8.5423 -8.5417 -7.7535 -7.7195 -7.5676 -7.5645 -7.4852 -7.4423 -6.9917 -6.9906 -6.8653 -6.8592 -6.8308 -6.8248 -2.9703 -2.9696 0.4230 0.5100 0.6963 0.7102 0.8731 0.8856 1.0384 1.0693 1.3438 1.3650 1.4458 1.5062 1.6463 1.6766 1.8550 1.8625 2.0227 2.0680 2.2800 2.2838 2.3730 2.4624 2.5074 2.5354 2.5751 2.7105 2.7518 2.7948 2.9868 3.0095 3.4648 3.5164 3.5471 3.5685 3.8908 3.9007 4.3754 4.3834 4.5762 4.6369 5.3073 5.3099 7.0230 7.0277 8.0138 8.0433 8.6646 8.6894 8.8527 8.8722 9.4890 9.5038 9.9665 9.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733 0.0000 ( 7118 PWs) bands (ev): -23.9416 -23.9416 -8.7110 -8.7104 -7.6813 -7.6624 -7.4483 -7.4325 -7.4154 -7.4001 -6.9525 -6.9490 -6.8911 -6.8900 -6.7989 -6.7911 -2.9807 -2.9785 0.0892 0.1462 0.2468 0.2748 0.5898 0.6774 0.9399 0.9794 1.3829 1.4041 1.4881 1.5979 1.6742 1.7476 1.9399 2.0104 2.0464 2.1085 2.1751 2.3257 2.3380 2.4209 2.4556 2.5614 2.8375 2.9106 3.0169 3.1017 3.3051 3.3198 3.3849 3.4244 3.7878 3.8543 4.1353 4.1621 4.3075 4.3527 4.6348 4.6607 4.9448 4.9879 6.7053 6.7066 8.2148 8.2188 8.6647 8.8520 9.2407 9.4359 9.4738 9.5858 9.6219 9.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733 0.2646 ( 7084 PWs) bands (ev): -23.9415 -23.9415 -8.6655 -8.6654 -7.7132 -7.6556 -7.5204 -7.4216 -7.3982 -7.3758 -6.9859 -6.9848 -6.9324 -6.9286 -6.7976 -6.7861 -2.9591 -2.9574 0.1580 0.1872 0.4418 0.4862 0.6317 0.6453 1.0101 1.0833 1.2298 1.3081 1.3920 1.4350 1.8273 1.8424 1.9409 2.0709 2.1817 2.1956 2.2344 2.3618 2.3711 2.4128 2.5628 2.6368 2.7206 2.7417 2.8468 2.8921 3.0742 3.2751 3.3747 3.4916 3.6805 3.6816 4.0276 4.0338 4.0875 4.1145 4.8940 4.9433 5.0705 5.1083 6.9144 6.9196 8.4314 8.4511 8.5514 8.7583 8.7692 8.8659 9.2289 9.4284 9.9046 9.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733 0.5293 ( 7121 PWs) bands (ev): -23.9415 -23.9415 -8.5647 -8.5630 -7.7548 -7.7056 -7.5698 -7.5496 -7.4524 -7.3870 -6.9800 -6.9748 -6.9271 -6.9014 -6.8237 -6.8141 -2.9155 -2.9141 0.1853 0.2374 0.6256 0.6971 0.8271 0.9031 1.0170 1.0534 1.1818 1.2802 1.4340 1.4955 1.6171 1.6743 1.9167 1.9391 2.0362 2.0880 2.3128 2.3463 2.3814 2.5372 2.5674 2.6150 2.6522 2.7390 2.7943 2.9795 3.1581 3.1950 3.5159 3.5414 3.6323 3.6655 3.8972 3.9247 4.1992 4.2276 4.7616 4.7656 5.0402 5.0625 7.0286 7.0358 8.2342 8.3066 8.4735 8.5965 8.8450 8.9964 9.2368 9.3249 9.5270 9.5459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0575 0.2646 ( 7109 PWs) bands (ev): -23.9415 -23.9415 -8.6539 -8.6538 -7.6755 -7.6559 -7.4597 -7.4279 -7.3905 -7.3856 -7.0890 -7.0850 -6.9274 -6.9210 -6.7827 -6.7753 -2.9527 -2.9518 0.1712 0.2449 0.3030 0.3879 0.9855 1.0344 1.0574 1.1075 1.2065 1.3054 1.3445 1.4016 1.7440 1.7471 2.0086 2.1242 2.1596 2.1869 2.2846 2.3080 2.3565 2.4654 2.5445 2.6559 2.6934 2.7274 2.7778 2.8945 3.1324 3.1563 3.1943 3.2219 3.6222 3.6955 3.9911 3.9950 4.1558 4.1626 4.6200 4.6439 5.3890 5.4012 7.0291 7.0318 8.1015 8.1632 8.4448 8.5253 9.3571 9.4144 9.4875 9.5125 10.1133 10.1245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0575 0.5293 ( 7127 PWs) bands (ev): -23.9415 -23.9415 -8.6141 -8.6127 -7.7001 -7.6718 -7.4942 -7.4624 -7.4459 -7.3691 -7.0711 -7.0603 -6.9228 -6.9020 -6.8147 -6.8026 -2.9106 -2.9089 0.1913 0.2427 0.3942 0.4283 0.8923 0.9092 1.0389 1.0999 1.2480 1.3226 1.4807 1.5319 1.5985 1.6256 1.9613 1.9944 2.0636 2.1460 2.2550 2.2794 2.3948 2.5209 2.5838 2.6260 2.6870 2.7366 2.8976 2.9856 3.1564 3.2034 3.4442 3.4857 3.6539 3.7113 3.9848 4.0131 4.0982 4.1321 4.6196 4.6472 5.1940 5.2088 6.9006 6.9052 8.1580 8.2286 8.4576 8.5677 8.9912 9.0677 9.5797 9.6507 9.9965 10.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0575-0.0000 ( 7108 PWs) bands (ev): -23.9416 -23.9416 -8.6682 -8.6678 -7.6739 -7.6731 -7.4556 -7.4533 -7.4032 -7.4030 -7.0266 -7.0261 -6.8782 -6.8738 -6.8184 -6.8151 -2.9761 -2.9744 0.1952 0.2605 0.3801 0.3894 0.8334 0.8772 0.9298 0.9722 1.3560 1.4187 1.4449 1.5391 1.6771 1.7125 1.9552 1.9986 2.0820 2.1405 2.1525 2.2689 2.3601 2.4398 2.4657 2.5660 2.6929 2.7325 2.8478 2.8726 3.1777 3.1851 3.5284 3.5482 3.7176 3.7582 4.0498 4.0828 4.2673 4.2968 4.5600 4.5989 5.1657 5.1924 6.8707 6.8721 7.9877 8.0014 8.8426 8.9095 9.0895 9.1085 9.6703 9.7452 9.7797 9.8389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2596 0.3970 ( 7127 PWs) bands (ev): -23.9415 -23.9415 -8.6141 -8.6127 -7.7001 -7.6718 -7.4942 -7.4624 -7.4459 -7.3691 -7.0712 -7.0603 -6.9228 -6.9020 -6.8147 -6.8026 -2.9106 -2.9089 0.1913 0.2427 0.3942 0.4284 0.8923 0.9092 1.0389 1.0999 1.2480 1.3226 1.4807 1.5319 1.5985 1.6256 1.9613 1.9944 2.0636 2.1460 2.2550 2.2794 2.3948 2.5209 2.5838 2.6260 2.6870 2.7366 2.8976 2.9856 3.1564 3.2034 3.4442 3.4857 3.6539 3.7113 3.9848 4.0131 4.0982 4.1321 4.6196 4.6472 5.1940 5.2088 6.9006 6.9052 8.1579 8.2286 8.4576 8.5677 8.9912 9.0677 9.5797 9.6507 9.9965 10.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2596 0.6616 ( 7107 PWs) bands (ev): -23.9415 -23.9415 -8.6038 -8.6024 -7.7048 -7.6843 -7.5051 -7.5028 -7.4193 -7.3945 -6.9955 -6.9946 -6.9199 -6.9197 -6.8624 -6.8522 -2.8450 -2.8432 0.1190 0.1360 0.3248 0.3476 0.7838 0.8033 1.0623 1.1056 1.1959 1.2209 1.4913 1.4972 1.6101 1.6434 1.9354 1.9391 2.0310 2.1000 2.2208 2.2501 2.3540 2.4404 2.6552 2.6786 2.7534 2.7540 3.3782 3.3983 3.4907 3.5143 3.5923 3.6295 3.7524 3.7746 3.9459 3.9668 4.0074 4.0251 4.5051 4.5198 4.9178 4.9528 6.7398 6.7422 8.2181 8.2526 8.4725 8.4987 8.7672 8.8056 9.5774 9.6001 9.9099 9.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2596-0.1323 ( 7109 PWs) bands (ev): -23.9415 -23.9415 -8.6126 -8.6121 -7.7027 -7.6962 -7.5010 -7.4853 -7.4564 -7.4545 -7.0164 -7.0039 -6.8879 -6.8494 -6.8240 -6.7937 -3.0119 -3.0114 0.4026 0.5101 0.5633 0.6819 0.8577 0.8792 1.0323 1.0645 1.1907 1.2688 1.4679 1.6014 1.7259 1.7560 1.8314 2.0016 2.0272 2.0998 2.2013 2.2623 2.3158 2.3813 2.4152 2.4556 2.5768 2.5937 2.7695 2.8620 3.1353 3.1741 3.4099 3.4372 3.6421 3.7120 3.9497 3.9626 4.2951 4.2982 4.5360 4.5834 5.3602 5.3736 7.0660 7.0684 7.9411 8.0048 8.6160 8.6388 9.0826 9.1860 9.3667 9.4429 10.2042 10.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4616 0.5293 ( 7114 PWs) bands (ev): -23.9415 -23.9415 -8.5730 -8.5717 -7.7375 -7.7110 -7.5486 -7.5021 -7.4831 -7.3916 -6.9782 -6.9748 -6.8931 -6.8899 -6.8664 -6.8526 -2.8508 -2.8499 0.0206 0.0487 0.5322 0.5388 0.8074 0.8439 1.0664 1.0791 1.1676 1.2468 1.4666 1.4910 1.6037 1.6416 1.9105 1.9395 1.9905 2.0705 2.2687 2.2702 2.3714 2.4040 2.6623 2.6836 2.7432 2.7730 3.2163 3.3607 3.4138 3.4336 3.5707 3.5820 3.8545 3.8857 3.9081 3.9167 4.0201 4.0313 4.5981 4.6123 4.8746 4.9037 6.8462 6.8474 8.2140 8.2233 8.4349 8.4373 8.7247 8.7484 9.5622 9.5935 9.9516 9.9599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4616 1.0585 ( 7125 PWs) bands (ev): -23.9415 -23.9415 -8.5423 -8.5417 -7.7535 -7.7195 -7.5676 -7.5645 -7.4852 -7.4423 -6.9917 -6.9906 -6.8653 -6.8592 -6.8308 -6.8248 -2.9703 -2.9696 0.4230 0.5099 0.6963 0.7102 0.8731 0.8856 1.0384 1.0693 1.3438 1.3650 1.4458 1.5062 1.6463 1.6766 1.8550 1.8625 2.0227 2.0680 2.2800 2.2839 2.3730 2.4624 2.5074 2.5354 2.5751 2.7105 2.7518 2.7948 2.9868 3.0095 3.4648 3.5164 3.5470 3.5685 3.8908 3.9007 4.3754 4.3834 4.5762 4.6369 5.3073 5.3099 7.0230 7.0277 8.0138 8.0433 8.6646 8.6894 8.8527 8.8722 9.4890 9.5037 9.9665 9.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4616-0.0000 ( 7118 PWs) bands (ev): -23.9415 -23.9415 -8.5081 -8.5081 -7.7592 -7.7592 -7.5794 -7.5794 -7.5402 -7.5402 -6.9563 -6.9563 -6.8442 -6.8442 -6.7947 -6.7947 -3.0445 -3.0445 0.7335 0.7335 0.8604 0.8604 0.9904 0.9904 1.0694 1.0695 1.1377 1.1377 1.5982 1.5982 1.7433 1.7433 1.8826 1.8826 2.0216 2.0216 2.2157 2.2157 2.2614 2.2614 2.3864 2.3864 2.5161 2.5161 2.6733 2.6733 3.2450 3.2450 3.3269 3.3269 3.5089 3.5089 3.5802 3.5802 4.5213 4.5213 4.5342 4.5342 5.6560 5.6560 6.9776 6.9776 8.3185 8.3185 8.5072 8.5072 8.5579 8.5579 9.2232 9.2232 10.0849 10.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3466 0.0000 ( 7124 PWs) bands (ev): -23.9416 -23.9416 -8.5939 -8.5922 -7.7242 -7.7064 -7.5313 -7.5063 -7.4480 -7.4431 -6.9474 -6.9474 -6.9304 -6.9163 -6.8265 -6.8178 -2.8599 -2.8578 -0.0694 -0.0607 0.5024 0.5839 0.7287 0.8074 1.0622 1.1287 1.1908 1.2216 1.4824 1.4948 1.6465 1.6666 1.8949 1.9040 2.0946 2.1105 2.2356 2.2868 2.3116 2.4633 2.6889 2.6942 2.7434 2.7969 3.2745 3.3152 3.4951 3.5226 3.5535 3.6079 3.7902 3.7992 3.9037 3.9084 4.0139 4.0316 4.3594 4.3615 5.1379 5.1725 6.8826 6.8837 8.2882 8.3001 8.3981 8.4075 8.7400 8.7802 9.4926 9.5341 9.7246 9.7679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3466 0.2646 ( 7121 PWs) bands (ev): -23.9415 -23.9415 -8.5647 -8.5630 -7.7548 -7.7056 -7.5698 -7.5496 -7.4524 -7.3870 -6.9800 -6.9749 -6.9270 -6.9014 -6.8237 -6.8141 -2.9155 -2.9141 0.1852 0.2374 0.6256 0.6971 0.8271 0.9031 1.0170 1.0534 1.1818 1.2802 1.4340 1.4955 1.6171 1.6743 1.9167 1.9391 2.0362 2.0880 2.3128 2.3463 2.3814 2.5372 2.5674 2.6150 2.6522 2.7390 2.7943 2.9795 3.1581 3.1950 3.5159 3.5413 3.6323 3.6655 3.8972 3.9247 4.1992 4.2276 4.7616 4.7656 5.0402 5.0625 7.0286 7.0358 8.2342 8.3065 8.4735 8.5965 8.8450 8.9964 9.2368 9.3249 9.5270 9.5459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3466 0.5293 ( 7112 PWs) bands (ev): -23.9415 -23.9415 -8.4902 -8.4898 -7.7879 -7.7595 -7.6156 -7.5774 -7.5193 -7.5153 -6.9486 -6.9454 -6.8745 -6.8690 -6.8032 -6.8030 -3.0054 -3.0053 0.6281 0.7101 0.7824 0.8110 0.9294 0.9941 1.0570 1.0954 1.2138 1.2918 1.4951 1.5606 1.6852 1.7054 1.7603 1.8828 2.0458 2.0679 2.2323 2.3180 2.3718 2.3815 2.4574 2.4608 2.5592 2.5737 2.7488 2.7963 2.9071 2.9599 3.3083 3.3677 3.4491 3.5197 3.7794 3.7872 4.3946 4.4043 4.6612 4.6988 5.4947 5.4997 7.0234 7.0310 8.1296 8.2151 8.3517 8.3663 8.8589 8.9574 9.5548 9.6365 9.7272 9.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445 0.1323 ( 7101 PWs) bands (ev): -23.9415 -23.9415 -8.6436 -8.6422 -7.6985 -7.6670 -7.4862 -7.4557 -7.4386 -7.3920 -7.0042 -6.9982 -6.9347 -6.9172 -6.8042 -6.7965 -2.9192 -2.9168 0.0911 0.1165 0.3530 0.4004 0.7790 0.8422 1.0195 1.0870 1.2143 1.3148 1.4842 1.5585 1.6450 1.6918 1.9101 2.0098 2.1453 2.1980 2.2313 2.2849 2.3526 2.5313 2.5830 2.6668 2.7296 2.7513 3.0179 3.0576 3.2147 3.3091 3.3719 3.4136 3.6602 3.7062 4.0043 4.0343 4.1321 4.1684 4.6096 4.6481 5.1809 5.2144 6.8951 6.8985 8.2214 8.2725 8.7339 8.7895 8.9614 9.0033 9.2278 9.2942 9.6009 9.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445 0.3970 ( 7112 PWs) bands (ev): -23.9415 -23.9415 -8.5906 -8.5903 -7.7278 -7.6832 -7.5493 -7.4749 -7.4368 -7.4200 -7.0277 -7.0138 -6.9362 -6.9130 -6.7998 -6.7852 -2.9518 -2.9511 0.3101 0.3588 0.5286 0.5743 0.9817 1.0239 1.0496 1.1009 1.1913 1.2479 1.2697 1.3576 1.7234 1.7777 1.9671 2.0352 2.0853 2.1490 2.3219 2.3600 2.3872 2.4414 2.5281 2.6113 2.7062 2.7357 2.7421 2.7687 2.9683 3.0779 3.3322 3.3469 3.6049 3.6925 4.0109 4.0373 4.0678 4.0949 4.7471 4.7722 5.2602 5.2693 7.1147 7.1212 8.1372 8.3079 8.3859 8.5503 9.0474 9.1272 9.3396 9.3564 9.9458 9.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445 0.6616 ( 7125 PWs) bands (ev): -23.9415 -23.9415 -8.5423 -8.5417 -7.7535 -7.7195 -7.5676 -7.5645 -7.4852 -7.4423 -6.9916 -6.9906 -6.8653 -6.8592 -6.8308 -6.8248 -2.9703 -2.9696 0.4230 0.5100 0.6963 0.7102 0.8731 0.8856 1.0384 1.0693 1.3438 1.3650 1.4458 1.5062 1.6463 1.6766 1.8550 1.8625 2.0227 2.0680 2.2800 2.2839 2.3730 2.4624 2.5074 2.5354 2.5751 2.7105 2.7518 2.7948 2.9868 3.0095 3.4648 3.5164 3.5471 3.5685 3.8908 3.9007 4.3754 4.3834 4.5762 4.6369 5.3073 5.3099 7.0230 7.0277 8.0138 8.0433 8.6646 8.6894 8.8527 8.8722 9.4890 9.5038 9.9665 9.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 5.8469 ev ! total energy = -331.22950006 Ry Harris-Foulkes estimate = -331.22949945 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.51874985 Ry hartree contribution = 76.94613912 Ry xc contribution = -88.65557650 Ry ewald contribution = -237.00131283 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file KAg2SbS4.save init_run : 24.87s CPU 14.65s WALL ( 1 calls) electrons : 1487.04s CPU 1086.51s WALL ( 1 calls) Called by init_run: wfcinit : 22.80s CPU 13.32s WALL ( 1 calls) potinit : 0.34s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 1220.56s CPU 948.91s WALL ( 24 calls) sum_band : 252.97s CPU 130.63s WALL ( 24 calls) v_of_rho : 0.83s CPU 0.43s WALL ( 24 calls) v_h : 0.07s CPU 0.04s WALL ( 24 calls) v_xc : 0.76s CPU 0.40s WALL ( 24 calls) newd : 11.67s CPU 6.00s WALL ( 24 calls) mix_rho : 0.98s CPU 0.51s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.24s CPU 0.71s WALL ( 1911 calls) cegterg : 1204.24s CPU 940.45s WALL ( 936 calls) Called by sum_band: sum_band:bec : 27.63s CPU 14.02s WALL ( 936 calls) addusdens : 3.80s CPU 2.22s WALL ( 24 calls) Called by *egterg: h_psi : 892.45s CPU 647.69s WALL ( 4431 calls) s_psi : 21.94s CPU 16.89s WALL ( 4431 calls) g_psi : 0.27s CPU 0.21s WALL ( 3456 calls) cdiaghg : 247.99s CPU 233.68s WALL ( 4353 calls) cegterg:over : 25.96s CPU 25.78s WALL ( 3456 calls) cegterg:upda : 12.05s CPU 10.09s WALL ( 3456 calls) cegterg:last : 5.81s CPU 5.75s WALL ( 1151 calls) cdiaghg:chol : 9.07s CPU 8.60s WALL ( 4353 calls) cdiaghg:inve : 6.47s CPU 6.25s WALL ( 4353 calls) cdiaghg:para : 28.66s CPU 26.78s WALL ( 8706 calls) Called by h_psi: h_psi:vloc : 848.14s CPU 613.37s WALL ( 4431 calls) h_psi:vnl : 43.98s CPU 34.05s WALL ( 4431 calls) add_vuspsi : 22.32s CPU 16.77s WALL ( 4431 calls) General routines calbec : 32.85s CPU 23.01s WALL ( 5367 calls) fft : 3.16s CPU 1.69s WALL ( 738 calls) ffts : 0.75s CPU 0.37s WALL ( 192 calls) fftw : 1044.68s CPU 712.99s WALL ( 1028544 calls) interpolate : 1.37s CPU 0.70s WALL ( 192 calls) Parallel routines fft_scatter : 907.77s CPU 633.30s WALL ( 1029474 calls) PWSCF : 25m30.99s CPU 18m43.36s WALL This run was terminated on: 12:38:16 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=