Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:29: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 78 78 21 6456 6456 897 Max 79 79 22 6463 6463 907 Sum 2815 2815 757 232557 232557 32501 bravais-lattice index = 14 lattice parameter (alat) = 11.3043 a.u. unit-cell volume = 2406.8972 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 212.00 number of Kohn-Sham states= 254 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.304341 celldm(2)= 1.000000 celldm(3)= 1.923938 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.923938 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.519767 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1732557), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1732557), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1732557), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1732557), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1732557), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1732557), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 232557 G-vectors FFT dimensions: ( 72, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.38 Mb ( 1646, 254) NL pseudopotentials 9.39 Mb ( 823, 748) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6460) G-vector shells 0.02 Mb ( 3195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.52 Mb ( 1646, 1016) Each subspace H/S matrix 0.98 Mb ( 254, 254) Each matrix 5.80 Mb ( 748, 2, 254) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 211.98545, renormalised to 212.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 14.0 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 58.5 secs total energy = -1953.38850045 Ry Harris-Foulkes estimate = -1967.93921782 Ry estimated scf accuracy < 17.35515174 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-03, avg # of iterations = 4.9 total cpu time spent up to now is 125.1 secs total energy = -1936.45358078 Ry Harris-Foulkes estimate = -2000.64783363 Ry estimated scf accuracy < 258.95144158 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-03, avg # of iterations = 4.4 total cpu time spent up to now is 179.2 secs total energy = -1964.51081395 Ry Harris-Foulkes estimate = -1965.50832591 Ry estimated scf accuracy < 24.78681456 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-03, avg # of iterations = 1.0 total cpu time spent up to now is 206.7 secs total energy = -1964.51331940 Ry Harris-Foulkes estimate = -1964.84396073 Ry estimated scf accuracy < 3.18058199 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.2 total cpu time spent up to now is 241.1 secs total energy = -1964.19248132 Ry Harris-Foulkes estimate = -1965.30029735 Ry estimated scf accuracy < 21.03738524 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.7 total cpu time spent up to now is 269.9 secs total energy = -1964.48136841 Ry Harris-Foulkes estimate = -1964.60016340 Ry estimated scf accuracy < 6.69763199 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 297.6 secs total energy = -1964.50368711 Ry Harris-Foulkes estimate = -1964.57442980 Ry estimated scf accuracy < 2.28660536 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 1.5 total cpu time spent up to now is 325.8 secs total energy = -1964.40023292 Ry Harris-Foulkes estimate = -1964.61448331 Ry estimated scf accuracy < 3.75915142 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.2 total cpu time spent up to now is 355.2 secs total energy = -1964.48648256 Ry Harris-Foulkes estimate = -1964.58266369 Ry estimated scf accuracy < 2.21177410 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 382.8 secs total energy = -1964.53399121 Ry Harris-Foulkes estimate = -1964.56018565 Ry estimated scf accuracy < 0.47848820 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 4.9 total cpu time spent up to now is 417.6 secs total energy = -1964.55987304 Ry Harris-Foulkes estimate = -1964.56247306 Ry estimated scf accuracy < 0.02891438 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 7.0 total cpu time spent up to now is 480.6 secs total energy = -1964.57991161 Ry Harris-Foulkes estimate = -1964.57950557 Ry estimated scf accuracy < 0.06643006 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 508.3 secs total energy = -1964.57892329 Ry Harris-Foulkes estimate = -1964.58082703 Ry estimated scf accuracy < 0.09953731 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 535.9 secs total energy = -1964.57885078 Ry Harris-Foulkes estimate = -1964.57972079 Ry estimated scf accuracy < 0.08421916 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 563.4 secs total energy = -1964.57507278 Ry Harris-Foulkes estimate = -1964.57944346 Ry estimated scf accuracy < 0.03685807 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 7.1 total cpu time spent up to now is 612.3 secs total energy = -1964.50734150 Ry Harris-Foulkes estimate = -1964.63766178 Ry estimated scf accuracy < 6.46466921 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 7.2 total cpu time spent up to now is 661.2 secs total energy = -1964.56729011 Ry Harris-Foulkes estimate = -1964.58476679 Ry estimated scf accuracy < 0.39342391 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 3.6 total cpu time spent up to now is 693.4 secs total energy = -1964.57397700 Ry Harris-Foulkes estimate = -1964.58008443 Ry estimated scf accuracy < 0.12491134 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.2 total cpu time spent up to now is 723.5 secs total energy = -1964.57640885 Ry Harris-Foulkes estimate = -1964.58027788 Ry estimated scf accuracy < 0.14778468 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 751.4 secs total energy = -1964.57390244 Ry Harris-Foulkes estimate = -1964.57977664 Ry estimated scf accuracy < 0.07574691 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.7 total cpu time spent up to now is 780.1 secs total energy = -1964.57643131 Ry Harris-Foulkes estimate = -1964.57776417 Ry estimated scf accuracy < 0.02529421 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 1.0 total cpu time spent up to now is 807.9 secs total energy = -1964.57712046 Ry Harris-Foulkes estimate = -1964.57719351 Ry estimated scf accuracy < 0.00058021 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 6.0 total cpu time spent up to now is 857.0 secs total energy = -1964.57718184 Ry Harris-Foulkes estimate = -1964.57735387 Ry estimated scf accuracy < 0.00326640 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 1.2 total cpu time spent up to now is 885.0 secs total energy = -1964.57724705 Ry Harris-Foulkes estimate = -1964.57728516 Ry estimated scf accuracy < 0.00090480 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 1.0 total cpu time spent up to now is 912.7 secs total energy = -1964.57723852 Ry Harris-Foulkes estimate = -1964.57728238 Ry estimated scf accuracy < 0.00030231 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 3.7 total cpu time spent up to now is 946.4 secs total energy = -1964.57711056 Ry Harris-Foulkes estimate = -1964.57743595 Ry estimated scf accuracy < 0.01554344 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.5 total cpu time spent up to now is 976.2 secs total energy = -1964.57725961 Ry Harris-Foulkes estimate = -1964.57728011 Ry estimated scf accuracy < 0.00034093 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1004.0 secs total energy = -1964.57726737 Ry Harris-Foulkes estimate = -1964.57727568 Ry estimated scf accuracy < 0.00014307 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-08, avg # of iterations = 1.3 total cpu time spent up to now is 1032.8 secs total energy = -1964.57726808 Ry Harris-Foulkes estimate = -1964.57727736 Ry estimated scf accuracy < 0.00024106 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1060.4 secs total energy = -1964.57727312 Ry Harris-Foulkes estimate = -1964.57727377 Ry estimated scf accuracy < 0.00001272 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 5.1 total cpu time spent up to now is 1098.5 secs total energy = -1964.57727519 Ry Harris-Foulkes estimate = -1964.57727537 Ry estimated scf accuracy < 0.00000502 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 1.3 total cpu time spent up to now is 1126.5 secs total energy = -1964.57727524 Ry Harris-Foulkes estimate = -1964.57727529 Ry estimated scf accuracy < 0.00000103 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-10, avg # of iterations = 1.8 total cpu time spent up to now is 1155.3 secs total energy = -1964.57727526 Ry Harris-Foulkes estimate = -1964.57727527 Ry estimated scf accuracy < 0.00000009 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 4.3 total cpu time spent up to now is 1197.1 secs total energy = -1964.57727527 Ry Harris-Foulkes estimate = -1964.57727529 Ry estimated scf accuracy < 0.00000038 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 1.3 total cpu time spent up to now is 1225.2 secs total energy = -1964.57727528 Ry Harris-Foulkes estimate = -1964.57727528 Ry estimated scf accuracy < 0.00000005 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1253.1 secs total energy = -1964.57727528 Ry Harris-Foulkes estimate = -1964.57727528 Ry estimated scf accuracy < 0.00000015 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1280.9 secs total energy = -1964.57727528 Ry Harris-Foulkes estimate = -1964.57727528 Ry estimated scf accuracy < 0.00000003 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1309.2 secs total energy = -1964.57727528 Ry Harris-Foulkes estimate = -1964.57727528 Ry estimated scf accuracy < 0.00000006 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1337.1 secs total energy = -1964.57727528 Ry Harris-Foulkes estimate = -1964.57727528 Ry estimated scf accuracy < 0.00000004 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1364.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29071 PWs) bands (ev): -60.4638 -60.4638 -60.4601 -60.4601 -60.4601 -60.4601 -60.4581 -60.4581 -60.4104 -60.4104 -60.4096 -60.4096 -60.3155 -60.3155 -60.3123 -60.3123 -60.3058 -60.3058 -60.3050 -60.3050 -32.5359 -32.5359 -32.5333 -32.5333 -32.5289 -32.5289 -32.5264 -32.5264 -32.4891 -32.4891 -32.4832 -32.4832 -32.3917 -32.3917 -32.3912 -32.3912 -32.3818 -32.3818 -32.3789 -32.3789 -31.5784 -31.5784 -31.5757 -31.5757 -31.5709 -31.5709 -31.5683 -31.5683 -31.5423 -31.5423 -31.5417 -31.5417 -31.5351 -31.5351 -31.5305 -31.5305 -31.5302 -31.5302 -31.5140 -31.5140 -31.4971 -31.4971 -31.4967 -31.4967 -31.4329 -31.4329 -31.4307 -31.4307 -31.4301 -31.4301 -31.4054 -31.4054 -31.3891 -31.3891 -31.3888 -31.3888 -31.3729 -31.3729 -31.3718 -31.3718 -3.9092 -3.9092 -3.3149 -3.3149 -3.1250 -3.1250 -2.2832 -2.2832 -2.0650 -2.0650 -2.0635 -2.0635 -2.0602 -2.0602 -2.0587 -2.0587 -2.0267 -2.0267 -2.0214 -2.0214 -2.0194 -2.0194 -2.0143 -2.0143 4.1201 4.1201 4.7797 4.7797 5.1004 5.1004 5.3519 5.3519 5.3585 5.3585 5.4115 5.4115 5.4229 5.4229 5.5652 5.5652 5.5834 5.5834 5.6657 5.6657 5.7040 5.7040 5.7226 5.7226 5.9346 5.9346 6.0260 6.0260 6.1307 6.1307 6.4805 6.4805 6.5503 6.5503 6.7048 6.7048 6.7118 6.7118 6.7137 6.7137 6.7198 6.7198 6.8307 6.8307 6.8389 6.8389 6.9629 6.9629 6.9649 6.9649 7.0682 7.0682 7.4221 7.4221 7.6491 7.6491 7.6738 7.6738 7.7290 7.7290 7.7361 7.7361 8.5324 8.5324 8.5642 8.5642 9.2593 9.2593 9.5954 9.5954 9.7471 9.7471 9.8011 9.8011 10.0930 10.0930 10.0930 10.0930 10.3804 10.3804 10.4278 10.4278 10.4430 10.4430 10.4435 10.4435 10.4474 10.4474 10.4675 10.4675 10.4708 10.4708 10.4927 10.4927 10.7474 10.7474 10.7518 10.7518 10.7541 10.7541 10.7545 10.7545 10.8373 10.8373 10.9263 10.9263 10.9286 10.9286 10.9784 10.9784 10.9903 10.9903 11.0042 11.0042 11.1540 11.1540 11.1585 11.1585 11.1631 11.1631 11.1990 11.1990 11.4478 11.4478 11.5226 11.5226 11.5361 11.5361 11.5503 11.5503 11.5564 11.5564 11.5986 11.5986 11.8535 11.8535 11.8783 11.8783 12.2796 12.2796 12.3058 12.3058 12.3150 12.3150 12.3631 12.3631 12.3707 12.3707 12.6510 12.6510 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1733 ( 29030 PWs) bands (ev): -60.4617 -60.4617 -60.4610 -60.4610 -60.4603 -60.4603 -60.4563 -60.4563 -60.4106 -60.4106 -60.4080 -60.4080 -60.3145 -60.3145 -60.3121 -60.3121 -60.3061 -60.3061 -60.3039 -60.3039 -32.5356 -32.5356 -32.5339 -32.5339 -32.5281 -32.5281 -32.5267 -32.5267 -32.4878 -32.4878 -32.4845 -32.4845 -32.3914 -32.3914 -32.3912 -32.3912 -32.3809 -32.3809 -32.3796 -32.3796 -31.5782 -31.5782 -31.5766 -31.5766 -31.5699 -31.5699 -31.5687 -31.5687 -31.5422 -31.5422 -31.5414 -31.5414 -31.5310 -31.5310 -31.5304 -31.5304 -31.5299 -31.5299 -31.5203 -31.5203 -31.4969 -31.4969 -31.4965 -31.4965 -31.4317 -31.4317 -31.4309 -31.4309 -31.4231 -31.4231 -31.4111 -31.4111 -31.3887 -31.3887 -31.3887 -31.3887 -31.3725 -31.3725 -31.3721 -31.3721 -3.8273 -3.8273 -3.5936 -3.5936 -2.7884 -2.7884 -2.4311 -2.4311 -2.0644 -2.0644 -2.0637 -2.0637 -2.0597 -2.0597 -2.0589 -2.0589 -2.0255 -2.0255 -2.0228 -2.0228 -2.0182 -2.0182 -2.0157 -2.0157 4.4074 4.4074 4.8697 4.8697 5.0506 5.0506 5.1548 5.1548 5.3960 5.3960 5.4054 5.4054 5.4675 5.4675 5.4823 5.4823 5.5115 5.5115 5.5234 5.5234 5.5983 5.5983 5.6211 5.6211 5.6364 5.6364 5.7223 5.7223 6.4173 6.4173 6.7321 6.7321 6.7469 6.7469 6.7518 6.7518 6.7955 6.7955 6.8010 6.8010 6.8312 6.8312 6.8369 6.8369 6.8960 6.8960 6.9001 6.9001 6.9307 6.9307 7.1621 7.1621 7.6128 7.6128 7.6342 7.6342 7.6530 7.6530 7.6811 7.6811 7.6922 7.6922 8.6418 8.6418 8.7734 8.7734 8.8079 8.8079 9.3005 9.3005 9.3450 9.3450 9.9183 9.9183 10.1555 10.1555 10.1570 10.1570 10.2891 10.2891 10.3066 10.3066 10.3068 10.3068 10.4831 10.4831 10.5705 10.5705 10.5762 10.5762 10.6088 10.6088 10.6638 10.6638 10.6807 10.6807 10.7260 10.7260 10.7478 10.7478 10.7655 10.7655 10.7825 10.7825 10.9043 10.9043 10.9118 10.9118 11.0642 11.0642 11.0804 11.0804 11.1886 11.1886 11.2108 11.2108 11.2709 11.2709 11.3043 11.3043 11.3515 11.3515 11.4371 11.4371 11.4574 11.4574 11.4919 11.4919 11.5661 11.5661 11.5910 11.5910 11.6215 11.6215 11.9041 11.9041 11.9094 11.9094 12.0742 12.0742 12.0857 12.0857 12.0936 12.0936 12.1162 12.1162 12.1462 12.1462 12.7047 12.7047 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 29060 PWs) bands (ev): -60.4609 -60.4609 -60.4605 -60.4605 -60.4601 -60.4601 -60.4594 -60.4594 -60.4104 -60.4104 -60.4094 -60.4094 -60.3136 -60.3136 -60.3132 -60.3132 -60.3059 -60.3059 -60.3055 -60.3055 -32.5350 -32.5350 -32.5325 -32.5325 -32.5296 -32.5296 -32.5268 -32.5268 -32.4895 -32.4895 -32.4834 -32.4834 -32.3910 -32.3910 -32.3906 -32.3906 -32.3823 -32.3823 -32.3798 -32.3798 -31.5786 -31.5786 -31.5763 -31.5763 -31.5712 -31.5712 -31.5687 -31.5687 -31.5415 -31.5415 -31.5401 -31.5401 -31.5338 -31.5338 -31.5300 -31.5300 -31.5297 -31.5297 -31.5135 -31.5135 -31.4990 -31.4990 -31.4983 -31.4983 -31.4326 -31.4326 -31.4310 -31.4310 -31.4303 -31.4303 -31.4059 -31.4059 -31.3869 -31.3869 -31.3866 -31.3866 -31.3742 -31.3742 -31.3739 -31.3739 -3.6826 -3.6826 -3.1311 -3.1311 -2.9729 -2.9729 -2.3812 -2.3812 -2.2240 -2.2240 -2.2062 -2.2062 -2.1794 -2.1794 -2.1483 -2.1483 -2.1285 -2.1285 -2.1002 -2.1002 -2.0973 -2.0973 -2.0030 -2.0030 4.3887 4.3887 4.5717 4.5717 4.8440 4.8440 4.8765 4.8765 5.1440 5.1440 5.1635 5.1635 5.2992 5.2992 5.7311 5.7311 5.8462 5.8462 6.0255 6.0255 6.0672 6.0672 6.2488 6.2488 6.3308 6.3308 6.4636 6.4636 6.5161 6.5161 6.6262 6.6262 6.6357 6.6357 6.6744 6.6744 6.7487 6.7487 6.8038 6.8038 6.8956 6.8956 6.9360 6.9360 6.9879 6.9879 7.0074 7.0074 7.1423 7.1423 7.2298 7.2298 7.5004 7.5004 7.5676 7.5676 7.6279 7.6279 7.6529 7.6529 7.7961 7.7961 8.0787 8.0787 8.1653 8.1653 8.3415 8.3415 8.7680 8.7680 8.9341 8.9341 9.4681 9.4681 10.0134 10.0134 10.1198 10.1198 10.2017 10.2017 10.3413 10.3413 10.3790 10.3790 10.4602 10.4602 10.4718 10.4718 10.5086 10.5086 10.5991 10.5991 10.6409 10.6409 10.6804 10.6804 10.8108 10.8108 10.8819 10.8819 10.9464 10.9464 10.9666 10.9666 11.0090 11.0090 11.0605 11.0605 11.1391 11.1391 11.1603 11.1603 11.1702 11.1702 11.2362 11.2362 11.2830 11.2830 11.2937 11.2937 11.3203 11.3203 11.3450 11.3450 11.3925 11.3925 11.5564 11.5564 11.5936 11.5936 11.7001 11.7001 11.7066 11.7066 11.8860 11.8860 11.9023 11.9023 12.0315 12.0315 12.0416 12.0416 12.2985 12.2985 12.4430 12.4430 12.4893 12.4893 12.6736 12.6736 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9918 0.9918 0.2727 0.2727 0.0731 0.0731 0.0368 0.0368 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1733 ( 29075 PWs) bands (ev): -60.4614 -60.4614 -60.4606 -60.4606 -60.4602 -60.4602 -60.4596 -60.4596 -60.4107 -60.4107 -60.4096 -60.4096 -60.3138 -60.3138 -60.3135 -60.3135 -60.3059 -60.3059 -60.3059 -60.3059 -32.5346 -32.5346 -32.5334 -32.5334 -32.5287 -32.5287 -32.5273 -32.5273 -32.4880 -32.4880 -32.4849 -32.4849 -32.3909 -32.3909 -32.3907 -32.3907 -32.3816 -32.3816 -32.3805 -32.3805 -31.5781 -31.5781 -31.5771 -31.5771 -31.5705 -31.5705 -31.5693 -31.5693 -31.5410 -31.5410 -31.5403 -31.5403 -31.5306 -31.5306 -31.5298 -31.5298 -31.5293 -31.5293 -31.5198 -31.5198 -31.4990 -31.4990 -31.4984 -31.4984 -31.4317 -31.4317 -31.4313 -31.4313 -31.4237 -31.4237 -31.4114 -31.4114 -31.3868 -31.3868 -31.3867 -31.3867 -31.3741 -31.3741 -31.3741 -31.3741 -3.6068 -3.6068 -3.3908 -3.3908 -2.6671 -2.6671 -2.3629 -2.3629 -2.3457 -2.3457 -2.2857 -2.2857 -2.1483 -2.1483 -2.1371 -2.1371 -2.0993 -2.0993 -2.0981 -2.0981 -2.0909 -2.0909 -2.0271 -2.0271 4.5485 4.5485 4.6353 4.6353 4.7090 4.7090 5.0749 5.0749 5.0946 5.0946 5.2443 5.2443 5.3162 5.3162 5.3834 5.3834 5.5422 5.5422 5.6583 5.6583 6.2578 6.2578 6.3283 6.3283 6.4760 6.4760 6.5715 6.5715 6.5952 6.5952 6.6478 6.6478 6.7169 6.7169 6.7638 6.7638 6.8172 6.8172 6.8554 6.8554 6.9169 6.9169 6.9361 6.9361 6.9756 6.9756 7.0355 7.0355 7.1113 7.1113 7.2679 7.2679 7.3518 7.3518 7.4001 7.4001 7.5885 7.5885 7.7031 7.7031 7.9227 7.9227 8.0739 8.0739 8.1773 8.1773 8.4650 8.4650 8.5607 8.5607 8.7543 8.7543 9.7826 9.7826 10.0303 10.0303 10.0728 10.0728 10.1307 10.1307 10.2847 10.2847 10.2915 10.2915 10.4357 10.4357 10.5059 10.5059 10.5609 10.5609 10.5820 10.5820 10.6522 10.6522 10.7424 10.7424 10.7922 10.7922 10.8400 10.8400 10.8739 10.8739 10.9466 10.9466 11.0312 11.0312 11.0859 11.0859 11.1556 11.1556 11.1822 11.1822 11.1967 11.1967 11.2446 11.2446 11.3218 11.3218 11.3290 11.3290 11.3831 11.3831 11.3979 11.3979 11.5202 11.5202 11.5359 11.5359 11.6294 11.6294 11.6739 11.6739 11.6923 11.6923 11.7323 11.7323 11.8760 11.8760 12.0182 12.0182 12.1175 12.1175 12.2131 12.2131 12.2900 12.2900 12.4078 12.4078 12.5166 12.5166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9492 0.9492 0.1001 0.1001 0.0155 0.0155 0.0054 0.0054 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 29080 PWs) bands (ev): -60.4616 -60.4616 -60.4613 -60.4613 -60.4608 -60.4608 -60.4585 -60.4585 -60.4113 -60.4113 -60.4091 -60.4091 -60.3142 -60.3142 -60.3133 -60.3133 -60.3063 -60.3063 -60.3054 -60.3054 -32.5336 -32.5336 -32.5308 -32.5308 -32.5307 -32.5307 -32.5282 -32.5282 -32.4899 -32.4899 -32.4837 -32.4837 -32.3901 -32.3901 -32.3898 -32.3898 -32.3831 -32.3831 -32.3809 -32.3809 -31.5785 -31.5785 -31.5771 -31.5771 -31.5708 -31.5708 -31.5695 -31.5695 -31.5409 -31.5409 -31.5372 -31.5372 -31.5313 -31.5313 -31.5310 -31.5310 -31.5306 -31.5306 -31.5127 -31.5127 -31.5013 -31.5013 -31.5003 -31.5003 -31.4318 -31.4318 -31.4316 -31.4316 -31.4310 -31.4310 -31.4064 -31.4064 -31.3833 -31.3833 -31.3833 -31.3833 -31.3776 -31.3776 -31.3769 -31.3769 -3.1254 -3.1254 -3.0477 -3.0477 -2.6703 -2.6703 -2.6686 -2.6686 -2.6015 -2.6015 -2.5312 -2.5312 -2.2043 -2.2043 -2.1997 -2.1997 -2.1702 -2.1702 -2.1520 -2.1520 -2.1002 -2.1002 -2.0804 -2.0804 4.3477 4.3477 4.5857 4.5857 4.7161 4.7161 5.1579 5.1579 5.2379 5.2379 5.4659 5.4659 5.5216 5.5216 5.6171 5.6171 5.6531 5.6531 5.9236 5.9236 6.1053 6.1053 6.2431 6.2431 6.2588 6.2588 6.4517 6.4517 6.5589 6.5589 6.7469 6.7469 6.8120 6.8120 6.8360 6.8360 6.8604 6.8604 7.0558 7.0558 7.0721 7.0721 7.1673 7.1673 7.2668 7.2668 7.2992 7.2992 7.3319 7.3319 7.3865 7.3865 7.5102 7.5102 7.5474 7.5474 7.6449 7.6449 7.6931 7.6931 7.7495 7.7495 7.8304 7.8304 7.9468 7.9468 8.0004 8.0004 8.1678 8.1678 8.6504 8.6504 9.2272 9.2272 9.6229 9.6229 9.7910 9.7910 9.8804 9.8804 10.2074 10.2074 10.2546 10.2546 10.3854 10.3854 10.4448 10.4448 10.4836 10.4836 10.5902 10.5902 10.6688 10.6688 10.6893 10.6893 10.7935 10.7935 10.9389 10.9389 11.0149 11.0149 11.0535 11.0535 11.0707 11.0707 11.1200 11.1200 11.2047 11.2047 11.2337 11.2337 11.2450 11.2450 11.3372 11.3372 11.3479 11.3479 11.4296 11.4296 11.4500 11.4500 11.4542 11.4542 11.4543 11.4543 11.5487 11.5487 11.5570 11.5570 11.6645 11.6645 11.7857 11.7857 12.0122 12.0122 12.1530 12.1530 12.2160 12.2160 12.2167 12.2167 12.2976 12.2976 12.4705 12.4705 12.6046 12.6046 12.6649 12.6650 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9951 0.9951 0.9828 0.9828 0.6034 0.6034 0.0030 0.0030 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1733 ( 29054 PWs) bands (ev): -60.4612 -60.4612 -60.4602 -60.4602 -60.4600 -60.4600 -60.4593 -60.4593 -60.4103 -60.4103 -60.4095 -60.4095 -60.3136 -60.3136 -60.3130 -60.3130 -60.3058 -60.3058 -60.3052 -60.3052 -32.5331 -32.5331 -32.5320 -32.5320 -32.5294 -32.5294 -32.5285 -32.5285 -32.4882 -32.4882 -32.4853 -32.4853 -32.3900 -32.3900 -32.3898 -32.3898 -32.3826 -32.3826 -32.3813 -32.3813 -31.5780 -31.5780 -31.5772 -31.5772 -31.5706 -31.5706 -31.5700 -31.5700 -31.5392 -31.5392 -31.5377 -31.5377 -31.5308 -31.5308 -31.5306 -31.5306 -31.5280 -31.5280 -31.5189 -31.5189 -31.5010 -31.5010 -31.5005 -31.5005 -31.4315 -31.4315 -31.4314 -31.4314 -31.4241 -31.4241 -31.4116 -31.4116 -31.3832 -31.3832 -31.3832 -31.3832 -31.3774 -31.3774 -31.3770 -31.3770 -3.0709 -3.0709 -3.0092 -3.0092 -2.8656 -2.8656 -2.8232 -2.8232 -2.3724 -2.3724 -2.3572 -2.3572 -2.2032 -2.2032 -2.2029 -2.2029 -2.1772 -2.1772 -2.1706 -2.1706 -2.1533 -2.1533 -2.1468 -2.1468 4.3628 4.3628 4.4389 4.4389 5.0093 5.0093 5.1244 5.1244 5.1635 5.1635 5.3838 5.3838 5.4930 5.4930 5.5768 5.5768 5.7622 5.7622 5.7848 5.7848 6.1614 6.1614 6.3100 6.3100 6.4111 6.4111 6.4893 6.4893 6.7323 6.7323 6.7574 6.7574 6.7737 6.7737 6.8214 6.8214 6.8590 6.8590 6.8675 6.8675 7.0691 7.0691 7.0858 7.0858 7.1287 7.1287 7.1338 7.1338 7.4295 7.4295 7.4612 7.4612 7.5019 7.5019 7.5169 7.5169 7.6732 7.6732 7.6993 7.6993 7.7273 7.7273 7.8682 7.8682 7.9317 7.9317 7.9428 7.9428 8.3528 8.3528 8.5577 8.5577 9.3743 9.3743 9.6056 9.6056 9.6835 9.6835 9.8668 9.8668 10.2623 10.2623 10.2998 10.2998 10.3396 10.3396 10.3901 10.3901 10.5735 10.5735 10.5978 10.5978 10.6103 10.6103 10.6722 10.6722 10.9084 10.9084 10.9537 10.9537 10.9721 10.9721 11.0077 11.0077 11.0649 11.0649 11.0922 11.0922 11.1394 11.1394 11.1742 11.1742 11.2902 11.2902 11.2950 11.2950 11.3265 11.3265 11.3967 11.3967 11.4635 11.4635 11.4812 11.4812 11.5473 11.5473 11.6541 11.6541 11.7122 11.7122 11.7831 11.7831 11.8942 11.8942 11.9064 11.9064 12.0677 12.0677 12.1811 12.1811 12.2466 12.2466 12.3125 12.3125 12.3679 12.3679 12.4309 12.4309 12.6452 12.6452 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9887 0.9887 0.9214 0.9214 0.2674 0.2674 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 29108 PWs) bands (ev): -60.4617 -60.4617 -60.4615 -60.4615 -60.4606 -60.4606 -60.4600 -60.4600 -60.4116 -60.4116 -60.4098 -60.4098 -60.3141 -60.3141 -60.3139 -60.3139 -60.3064 -60.3064 -60.3062 -60.3062 -32.5335 -32.5335 -32.5310 -32.5310 -32.5308 -32.5308 -32.5282 -32.5282 -32.4899 -32.4899 -32.4838 -32.4838 -32.3901 -32.3901 -32.3899 -32.3899 -32.3832 -32.3832 -32.3809 -32.3809 -31.5783 -31.5783 -31.5772 -31.5772 -31.5709 -31.5709 -31.5696 -31.5696 -31.5405 -31.5405 -31.5371 -31.5371 -31.5331 -31.5331 -31.5312 -31.5312 -31.5298 -31.5298 -31.5127 -31.5127 -31.5013 -31.5013 -31.5003 -31.5003 -31.4322 -31.4322 -31.4314 -31.4314 -31.4310 -31.4310 -31.4064 -31.4064 -31.3837 -31.3837 -31.3832 -31.3832 -31.3775 -31.3775 -31.3770 -31.3770 -3.2719 -3.2719 -2.8096 -2.8096 -2.7371 -2.7371 -2.6405 -2.6405 -2.5613 -2.5613 -2.3679 -2.3679 -2.3567 -2.3567 -2.3137 -2.3137 -2.2842 -2.2842 -2.1302 -2.1302 -2.0480 -2.0480 -2.0451 -2.0451 4.8709 4.8709 4.8719 4.8719 4.8774 4.8774 4.9682 4.9682 4.9944 4.9944 5.0858 5.0858 5.3193 5.3193 5.5790 5.5790 5.6727 5.6727 5.8831 5.8831 5.9930 5.9930 6.0193 6.0193 6.1726 6.1726 6.2342 6.2342 6.6915 6.6915 6.8131 6.8131 6.8730 6.8730 6.8973 6.8973 7.0424 7.0424 7.0562 7.0562 7.1311 7.1311 7.1376 7.1376 7.1772 7.1772 7.2827 7.2827 7.3751 7.3751 7.4370 7.4370 7.4717 7.4717 7.5298 7.5298 7.5624 7.5624 7.7540 7.7540 7.7761 7.7761 7.8001 7.8001 8.1219 8.1219 8.2604 8.2604 8.4427 8.4427 8.4808 8.4808 9.2785 9.2785 9.6245 9.6245 9.6713 9.6713 9.9707 9.9707 10.0229 10.0229 10.0672 10.0672 10.4028 10.4028 10.4366 10.4366 10.4462 10.4462 10.6758 10.6758 10.7462 10.7462 10.7978 10.7978 10.8830 10.8830 10.8956 10.8956 10.9916 10.9916 11.0155 11.0155 11.0596 11.0596 11.1339 11.1339 11.1753 11.1753 11.2260 11.2260 11.2544 11.2544 11.2984 11.2984 11.3135 11.3135 11.4086 11.4086 11.4240 11.4240 11.4447 11.4447 11.4576 11.4576 11.4960 11.4960 11.5098 11.5098 11.7661 11.7661 11.8591 11.8591 11.8689 11.8689 12.1566 12.1566 12.3140 12.3140 12.3207 12.3207 12.3687 12.3687 12.3935 12.3935 12.5565 12.5565 12.6091 12.6091 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9923 0.9923 0.3536 0.3536 0.0255 0.0255 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.1733 ( 29092 PWs) bands (ev): -60.4612 -60.4612 -60.4610 -60.4610 -60.4605 -60.4605 -60.4602 -60.4602 -60.4109 -60.4109 -60.4101 -60.4101 -60.3138 -60.3138 -60.3138 -60.3138 -60.3064 -60.3064 -60.3058 -60.3058 -32.5331 -32.5331 -32.5322 -32.5322 -32.5296 -32.5296 -32.5286 -32.5286 -32.4883 -32.4883 -32.4854 -32.4854 -32.3900 -32.3900 -32.3899 -32.3899 -32.3826 -32.3826 -32.3814 -32.3814 -31.5780 -31.5780 -31.5774 -31.5774 -31.5707 -31.5707 -31.5699 -31.5699 -31.5389 -31.5389 -31.5376 -31.5376 -31.5320 -31.5320 -31.5314 -31.5314 -31.5274 -31.5274 -31.5188 -31.5188 -31.5009 -31.5009 -31.5005 -31.5005 -31.4318 -31.4318 -31.4313 -31.4313 -31.4241 -31.4241 -31.4117 -31.4117 -31.3837 -31.3837 -31.3832 -31.3832 -31.3774 -31.3774 -31.3770 -31.3770 -3.2068 -3.2068 -3.0354 -3.0354 -2.5994 -2.5994 -2.5734 -2.5734 -2.5081 -2.5081 -2.4648 -2.4648 -2.4215 -2.4215 -2.2303 -2.2303 -2.1805 -2.1805 -2.1621 -2.1621 -2.0947 -2.0947 -2.0906 -2.0906 4.8152 4.8152 4.8807 4.8807 4.9292 4.9292 4.9731 4.9731 5.0039 5.0039 5.1367 5.1367 5.3376 5.3376 5.4539 5.4539 5.5917 5.5917 5.6471 5.6471 6.0906 6.0906 6.2464 6.2464 6.4015 6.4015 6.5233 6.5233 6.6212 6.6212 6.6835 6.6835 6.8819 6.8819 6.8995 6.8995 6.9384 6.9384 6.9611 6.9611 6.9896 6.9896 7.1233 7.1233 7.1811 7.1811 7.2225 7.2225 7.2792 7.2792 7.3813 7.3813 7.4613 7.4613 7.4783 7.4783 7.6949 7.6949 7.7321 7.7321 7.7849 7.7849 8.0406 8.0406 8.1772 8.1772 8.2459 8.2459 8.3872 8.3872 8.4036 8.4036 9.4363 9.4363 9.5668 9.5668 9.6620 9.6620 9.7270 9.7270 10.0577 10.0577 10.1200 10.1200 10.4468 10.4468 10.4942 10.4942 10.6046 10.6046 10.6233 10.6233 10.7219 10.7219 10.7415 10.7415 10.8173 10.8173 10.8260 10.8260 10.9692 10.9692 11.0345 11.0345 11.0757 11.0757 11.1088 11.1088 11.2018 11.2018 11.2337 11.2337 11.2636 11.2636 11.3184 11.3184 11.3286 11.3286 11.3636 11.3636 11.4542 11.4542 11.4772 11.4772 11.6547 11.6547 11.6965 11.6965 11.7135 11.7135 11.7504 11.7504 11.7825 11.7825 11.8227 11.8227 12.0192 12.0192 12.1309 12.1309 12.1842 12.1842 12.2297 12.2297 12.3098 12.3098 12.6316 12.6316 12.6635 12.6635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9754 0.9754 0.7765 0.7765 0.0037 0.0037 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2887 0.1733 ( 29075 PWs) bands (ev): -60.4614 -60.4614 -60.4605 -60.4605 -60.4603 -60.4603 -60.4596 -60.4596 -60.4107 -60.4107 -60.4096 -60.4096 -60.3138 -60.3138 -60.3135 -60.3135 -60.3059 -60.3059 -60.3059 -60.3059 -32.5346 -32.5346 -32.5334 -32.5334 -32.5287 -32.5287 -32.5273 -32.5273 -32.4880 -32.4880 -32.4849 -32.4849 -32.3909 -32.3909 -32.3907 -32.3907 -32.3816 -32.3816 -32.3805 -32.3805 -31.5781 -31.5781 -31.5770 -31.5770 -31.5705 -31.5705 -31.5693 -31.5693 -31.5410 -31.5410 -31.5403 -31.5403 -31.5306 -31.5306 -31.5299 -31.5299 -31.5292 -31.5292 -31.5198 -31.5198 -31.4990 -31.4990 -31.4984 -31.4984 -31.4317 -31.4317 -31.4313 -31.4313 -31.4237 -31.4237 -31.4114 -31.4114 -31.3868 -31.3868 -31.3867 -31.3867 -31.3741 -31.3741 -31.3741 -31.3741 -3.6068 -3.6068 -3.3908 -3.3908 -2.6671 -2.6671 -2.3629 -2.3629 -2.3457 -2.3457 -2.2857 -2.2857 -2.1483 -2.1483 -2.1371 -2.1371 -2.0993 -2.0993 -2.0981 -2.0981 -2.0909 -2.0909 -2.0271 -2.0271 4.5485 4.5485 4.6353 4.6353 4.7090 4.7090 5.0749 5.0749 5.0947 5.0947 5.2443 5.2443 5.3162 5.3162 5.3835 5.3835 5.5422 5.5422 5.6583 5.6583 6.2577 6.2577 6.3283 6.3283 6.4760 6.4760 6.5715 6.5715 6.5952 6.5952 6.6478 6.6478 6.7169 6.7169 6.7637 6.7637 6.8172 6.8172 6.8554 6.8554 6.9169 6.9169 6.9361 6.9361 6.9756 6.9756 7.0355 7.0355 7.1113 7.1113 7.2679 7.2679 7.3518 7.3518 7.4001 7.4001 7.5886 7.5886 7.7031 7.7031 7.9227 7.9227 8.0739 8.0739 8.1773 8.1773 8.4649 8.4649 8.5607 8.5607 8.7543 8.7543 9.7826 9.7826 10.0304 10.0304 10.0728 10.0728 10.1307 10.1307 10.2846 10.2846 10.2915 10.2915 10.4357 10.4357 10.5060 10.5060 10.5609 10.5609 10.5820 10.5820 10.6522 10.6522 10.7425 10.7425 10.7922 10.7922 10.8400 10.8400 10.8739 10.8739 10.9467 10.9467 11.0311 11.0311 11.0859 11.0859 11.1556 11.1556 11.1823 11.1823 11.1967 11.1967 11.2446 11.2446 11.3217 11.3217 11.3290 11.3290 11.3831 11.3831 11.3979 11.3979 11.5202 11.5202 11.5358 11.5358 11.6294 11.6294 11.6739 11.6739 11.6922 11.6922 11.7324 11.7324 11.8761 11.8761 12.0182 12.0182 12.1175 12.1175 12.2131 12.2131 12.2901 12.2901 12.4078 12.4078 12.5166 12.5166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9492 0.9492 0.1002 0.1002 0.0154 0.0154 0.0054 0.0054 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.1733 ( 29092 PWs) bands (ev): -60.4612 -60.4612 -60.4610 -60.4610 -60.4605 -60.4605 -60.4602 -60.4602 -60.4109 -60.4109 -60.4101 -60.4101 -60.3138 -60.3138 -60.3138 -60.3138 -60.3064 -60.3064 -60.3058 -60.3058 -32.5331 -32.5331 -32.5322 -32.5322 -32.5296 -32.5296 -32.5286 -32.5286 -32.4883 -32.4883 -32.4854 -32.4854 -32.3900 -32.3900 -32.3899 -32.3899 -32.3826 -32.3826 -32.3814 -32.3814 -31.5780 -31.5780 -31.5774 -31.5774 -31.5707 -31.5707 -31.5699 -31.5699 -31.5389 -31.5389 -31.5376 -31.5376 -31.5320 -31.5320 -31.5314 -31.5314 -31.5274 -31.5274 -31.5188 -31.5188 -31.5009 -31.5009 -31.5005 -31.5005 -31.4318 -31.4318 -31.4313 -31.4313 -31.4241 -31.4241 -31.4117 -31.4117 -31.3837 -31.3837 -31.3832 -31.3832 -31.3774 -31.3774 -31.3770 -31.3770 -3.2110 -3.2110 -3.0275 -3.0275 -2.6115 -2.6115 -2.5813 -2.5813 -2.4939 -2.4939 -2.4466 -2.4466 -2.4254 -2.4254 -2.2245 -2.2245 -2.2086 -2.2086 -2.1837 -2.1837 -2.0776 -2.0776 -2.0757 -2.0757 4.7967 4.7967 4.8587 4.8587 4.9086 4.9086 4.9826 4.9826 5.1012 5.1012 5.2292 5.2292 5.2799 5.2799 5.3067 5.3067 5.5826 5.5826 5.7172 5.7172 6.1035 6.1035 6.2616 6.2616 6.4452 6.4452 6.4706 6.4706 6.5347 6.5347 6.7471 6.7471 6.8023 6.8023 6.8534 6.8534 6.9394 6.9394 6.9864 6.9864 7.0993 7.0993 7.1073 7.1073 7.2227 7.2227 7.2619 7.2619 7.2931 7.2931 7.3488 7.3488 7.5015 7.5015 7.5341 7.5341 7.6661 7.6661 7.7264 7.7264 7.8068 7.8068 7.8232 7.8232 8.1066 8.1066 8.2613 8.2613 8.4632 8.4632 8.4917 8.4917 9.4094 9.4094 9.5894 9.5894 9.6650 9.6650 9.7690 9.7690 9.9714 9.9714 10.0850 10.0850 10.5034 10.5034 10.5259 10.5259 10.5747 10.5747 10.5802 10.5802 10.7623 10.7623 10.8019 10.8019 10.8088 10.8088 10.8566 10.8566 10.9906 10.9906 11.0778 11.0778 11.1094 11.1094 11.1307 11.1307 11.1838 11.1838 11.2160 11.2160 11.2471 11.2471 11.2528 11.2528 11.2947 11.2947 11.3561 11.3561 11.3891 11.3891 11.4352 11.4352 11.5052 11.5052 11.6008 11.6008 11.6745 11.6745 11.8083 11.8083 11.8801 11.8801 11.9566 11.9566 12.0154 12.0154 12.0501 12.0501 12.3041 12.3041 12.3347 12.3347 12.3891 12.3891 12.5196 12.5196 12.6083 12.6083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9714 0.9714 0.7688 0.7688 0.4090 0.4090 0.0138 0.0138 0.0013 0.0013 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1257 ev ! total energy = -1964.57727528 Ry Harris-Foulkes estimate = -1964.57727528 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1010.34416824 Ry hartree contribution = 584.31786034 Ry xc contribution = -258.47831540 Ry ewald contribution = -1280.07090395 Ry smearing contrib. (-TS) = -0.00174802 Ry convergence has been achieved in 40 iterations Writing output data file Cr5S6.save init_run : 17.30s CPU 12.44s WALL ( 1 calls) electrons : 1833.63s CPU 1350.87s WALL ( 1 calls) Called by init_run: wfcinit : 15.49s CPU 11.32s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 1404.38s CPU 1123.82s WALL ( 40 calls) sum_band : 393.22s CPU 203.93s WALL ( 40 calls) v_of_rho : 1.13s CPU 0.57s WALL ( 41 calls) v_h : 0.08s CPU 0.04s WALL ( 41 calls) v_xc : 1.05s CPU 0.53s WALL ( 41 calls) newd : 32.84s CPU 20.86s WALL ( 41 calls) mix_rho : 1.32s CPU 0.68s WALL ( 40 calls) Called by c_bands: init_us_2 : 9.75s CPU 5.06s WALL ( 810 calls) cegterg : 1260.34s CPU 1049.43s WALL ( 400 calls) Called by sum_band: sum_band:bec : 21.88s CPU 11.08s WALL ( 400 calls) addusdens : 11.82s CPU 8.20s WALL ( 40 calls) Called by *egterg: h_psi : 787.35s CPU 584.26s WALL ( 1412 calls) s_psi : 102.05s CPU 101.93s WALL ( 1412 calls) g_psi : 1.90s CPU 1.99s WALL ( 1002 calls) cdiaghg : 159.71s CPU 161.97s WALL ( 1402 calls) cegterg:over : 71.20s CPU 71.19s WALL ( 1002 calls) cegterg:upda : 52.94s CPU 54.32s WALL ( 1002 calls) cegterg:last : 32.50s CPU 32.55s WALL ( 409 calls) cdiaghg:chol : 10.99s CPU 11.26s WALL ( 1402 calls) cdiaghg:inve : 8.19s CPU 8.36s WALL ( 1402 calls) cdiaghg:para : 16.34s CPU 16.43s WALL ( 2804 calls) Called by h_psi: h_psi:vloc : 563.46s CPU 361.41s WALL ( 1412 calls) h_psi:vnl : 218.29s CPU 218.40s WALL ( 1412 calls) add_vuspsi : 111.80s CPU 111.90s WALL ( 1412 calls) General routines calbec : 243.48s CPU 176.25s WALL ( 1812 calls) fft : 3.29s CPU 1.66s WALL ( 775 calls) fftw : 719.24s CPU 428.91s WALL ( 1127300 calls) Parallel routines fft_scatter : 207.24s CPU 157.79s WALL ( 1128075 calls) PWSCF : 31m 1.94s CPU 23m 5.03s WALL This run was terminated on: 19:52:14 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=