Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:41:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 71 20 2451 2405 351 Max 74 72 21 2453 2425 354 Sum 2611 2587 721 88275 87027 12675 bravais-lattice index = 14 lattice parameter (alat) = 10.8366 a.u. unit-cell volume = 899.8434 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.836623 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Pb 14.00 207.20000 Pb( 1.00) Re 15.00 186.20700 Re( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 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 = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 88275 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 87027 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 616, 112) NL pseudopotentials 1.03 Mb ( 308, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2452) G-vector shells 0.00 Mb ( 543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.21 Mb ( 616, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.75 Mb ( 220, 2, 112) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 93.99710, renormalised to 94.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 14.4 secs total energy = -845.39042713 Ry Harris-Foulkes estimate = -848.67920177 Ry estimated scf accuracy < 4.17156241 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 4.2 total cpu time spent up to now is 28.1 secs total energy = -842.51571826 Ry Harris-Foulkes estimate = -852.07156615 Ry estimated scf accuracy < 31.99351680 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 4.7 total cpu time spent up to now is 41.6 secs total energy = -847.34684091 Ry Harris-Foulkes estimate = -849.79045645 Ry estimated scf accuracy < 17.40854346 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 3.7 total cpu time spent up to now is 50.3 secs total energy = -847.23624847 Ry Harris-Foulkes estimate = -847.75190470 Ry estimated scf accuracy < 4.96896521 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-03, avg # of iterations = 2.5 total cpu time spent up to now is 58.2 secs total energy = -847.16509418 Ry Harris-Foulkes estimate = -847.59255335 Ry estimated scf accuracy < 3.71916858 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 6.5 total cpu time spent up to now is 68.8 secs total energy = -847.68409129 Ry Harris-Foulkes estimate = -847.85236024 Ry estimated scf accuracy < 1.81061079 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 3.7 total cpu time spent up to now is 77.9 secs total energy = -847.74178395 Ry Harris-Foulkes estimate = -847.83188632 Ry estimated scf accuracy < 1.25089160 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 85.2 secs total energy = -847.72652949 Ry Harris-Foulkes estimate = -847.76743626 Ry estimated scf accuracy < 0.18694602 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.2 total cpu time spent up to now is 93.5 secs total energy = -847.71360580 Ry Harris-Foulkes estimate = -847.79739672 Ry estimated scf accuracy < 1.43756738 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.8 secs total energy = -847.79440252 Ry Harris-Foulkes estimate = -847.78405227 Ry estimated scf accuracy < 0.26307617 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 108.1 secs total energy = -847.79394910 Ry Harris-Foulkes estimate = -847.79754850 Ry estimated scf accuracy < 0.52412133 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 115.4 secs total energy = -847.78826424 Ry Harris-Foulkes estimate = -847.79440471 Ry estimated scf accuracy < 0.46330223 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 122.7 secs total energy = -847.77816279 Ry Harris-Foulkes estimate = -847.78881905 Ry estimated scf accuracy < 0.35030956 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 130.0 secs total energy = -847.77276199 Ry Harris-Foulkes estimate = -847.77999028 Ry estimated scf accuracy < 0.14767423 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 137.3 secs total energy = -847.77588027 Ry Harris-Foulkes estimate = -847.77588423 Ry estimated scf accuracy < 0.00062305 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 4.7 total cpu time spent up to now is 150.7 secs total energy = -847.77461917 Ry Harris-Foulkes estimate = -847.77821007 Ry estimated scf accuracy < 0.10445968 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 2.8 total cpu time spent up to now is 159.0 secs total energy = -847.77581816 Ry Harris-Foulkes estimate = -847.77603318 Ry estimated scf accuracy < 0.00187984 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 2.0 total cpu time spent up to now is 167.0 secs total energy = -847.77593689 Ry Harris-Foulkes estimate = -847.77608190 Ry estimated scf accuracy < 0.00677700 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 174.3 secs total energy = -847.77595462 Ry Harris-Foulkes estimate = -847.77597160 Ry estimated scf accuracy < 0.00156826 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 181.6 secs total energy = -847.77581923 Ry Harris-Foulkes estimate = -847.77597059 Ry estimated scf accuracy < 0.00246367 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 188.9 secs total energy = -847.77591701 Ry Harris-Foulkes estimate = -847.77596567 Ry estimated scf accuracy < 0.00208647 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 196.2 secs total energy = -847.77593054 Ry Harris-Foulkes estimate = -847.77593591 Ry estimated scf accuracy < 0.00017365 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 1.2 total cpu time spent up to now is 203.6 secs total energy = -847.77593408 Ry Harris-Foulkes estimate = -847.77593414 Ry estimated scf accuracy < 0.00000084 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 4.5 total cpu time spent up to now is 217.0 secs total energy = -847.77593523 Ry Harris-Foulkes estimate = -847.77593522 Ry estimated scf accuracy < 0.00000397 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 1.0 total cpu time spent up to now is 224.3 secs total energy = -847.77593499 Ry Harris-Foulkes estimate = -847.77593523 Ry estimated scf accuracy < 0.00000381 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 1.0 total cpu time spent up to now is 231.6 secs total energy = -847.77593507 Ry Harris-Foulkes estimate = -847.77593508 Ry estimated scf accuracy < 0.00000007 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 4.1 total cpu time spent up to now is 242.2 secs total energy = -847.77593509 Ry Harris-Foulkes estimate = -847.77593510 Ry estimated scf accuracy < 0.00000018 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 249.5 secs total energy = -847.77593510 Ry Harris-Foulkes estimate = -847.77593510 Ry estimated scf accuracy < 0.00000004 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-11, avg # of iterations = 3.7 total cpu time spent up to now is 259.4 secs total energy = -847.77593509 Ry Harris-Foulkes estimate = -847.77593511 Ry estimated scf accuracy < 0.00000005 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-11, avg # of iterations = 1.0 total cpu time spent up to now is 266.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -70.1450 -70.1450 -66.8856 -66.8856 -40.0277 -40.0277 -36.6390 -36.6390 -35.4335 -35.4335 -35.4335 -35.4335 -29.0946 -29.0946 -29.0946 -29.0946 -7.7397 -7.7397 -6.9918 -6.9918 -6.9918 -6.9918 -6.9802 -6.9802 -6.9802 -6.9802 -6.5079 -6.5079 -6.4947 -6.4947 -6.4947 -6.4947 -6.0089 -6.0089 -6.0089 -6.0089 -4.2157 -4.2157 -4.2077 -4.2077 -4.2077 -4.2077 -4.1250 -4.1250 -4.1250 -4.1250 -4.0640 -4.0640 4.0517 4.0517 4.6119 4.6119 4.7404 4.7404 4.7628 4.7628 4.8580 4.8580 4.8580 4.8580 5.2265 5.2265 5.2265 5.2265 6.1156 6.1156 6.6023 6.6023 6.6023 6.6023 8.8370 8.8370 8.8370 8.8370 8.8458 8.8458 8.8534 8.8534 9.0763 9.0763 9.0763 9.0763 9.8473 9.8473 9.8659 9.8659 9.8659 9.8659 10.7406 10.7406 10.7406 10.7406 11.0019 11.0019 12.5735 12.5735 12.5735 12.5735 12.7681 12.7681 12.8127 12.8127 12.8127 12.8127 15.3589 15.3589 15.3922 15.3922 16.9705 16.9705 16.9705 16.9705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 10885 PWs) bands (ev): -70.1449 -70.1449 -66.8817 -66.8817 -40.0276 -40.0276 -36.6390 -36.6390 -35.4334 -35.4334 -35.4334 -35.4334 -29.0946 -29.0946 -29.0946 -29.0946 -7.6402 -7.6402 -7.0158 -7.0158 -6.9825 -6.9825 -6.9425 -6.9425 -6.9299 -6.9299 -6.5905 -6.5905 -6.4872 -6.4872 -6.4742 -6.4742 -6.1148 -6.1148 -6.0118 -6.0118 -4.2246 -4.2246 -4.2206 -4.2206 -4.2029 -4.2029 -4.1565 -4.1565 -4.1455 -4.1455 -4.0975 -4.0975 3.6501 3.6501 3.8486 3.8486 4.8816 4.8816 4.9429 4.9429 5.0468 5.0468 5.2646 5.2646 5.2752 5.2752 6.1705 6.1705 6.3244 6.3244 6.7073 6.7073 6.8364 6.8364 8.3237 8.3237 8.3687 8.3687 8.7295 8.7295 8.8437 8.8437 8.8883 8.8883 8.9239 8.9239 9.6916 9.6916 9.7134 9.7134 9.7623 9.7623 11.1749 11.1749 11.1960 11.1960 11.4141 11.4141 12.5443 12.5443 12.6611 12.6611 12.6690 12.6690 13.0172 13.0172 13.0293 13.0293 14.8280 14.8280 15.0207 15.0207 16.4382 16.4382 16.7659 16.7659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 10858 PWs) bands (ev): -70.1449 -70.1449 -66.8804 -66.8804 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.4382 -7.4382 -7.0220 -7.0220 -6.9397 -6.9397 -6.9158 -6.9158 -6.8130 -6.8130 -6.7027 -6.7027 -6.5734 -6.5734 -6.4725 -6.4725 -6.2796 -6.2796 -6.0166 -6.0166 -4.2365 -4.2365 -4.2335 -4.2335 -4.2130 -4.2130 -4.2018 -4.2018 -4.1850 -4.1850 -4.1435 -4.1435 3.1488 3.1488 3.4632 3.4632 5.0752 5.0752 5.1964 5.1964 5.5069 5.5069 5.6409 5.6409 5.7215 5.7215 6.3505 6.3505 6.6712 6.6712 6.7874 6.7874 7.4445 7.4445 7.5275 7.5275 7.6006 7.6006 8.8378 8.8378 8.8876 8.8876 8.9234 8.9234 9.1246 9.1246 9.2865 9.2865 9.3322 9.3322 9.5329 9.5329 11.8606 11.8606 11.8654 11.8654 11.9563 11.9563 12.2807 12.2807 12.4166 12.4166 12.4702 12.4702 13.5942 13.5942 13.6545 13.6545 13.7972 13.7972 14.2319 14.2319 15.8243 15.8243 15.8962 15.8962 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 0.3775 0.3775 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 10885 PWs) bands (ev): -70.1449 -70.1449 -66.8817 -66.8817 -40.0276 -40.0276 -36.6390 -36.6390 -35.4334 -35.4334 -35.4334 -35.4334 -29.0946 -29.0946 -29.0946 -29.0946 -7.6402 -7.6402 -7.0158 -7.0158 -6.9825 -6.9825 -6.9425 -6.9425 -6.9299 -6.9299 -6.5905 -6.5905 -6.4872 -6.4872 -6.4742 -6.4742 -6.1148 -6.1148 -6.0118 -6.0118 -4.2246 -4.2246 -4.2206 -4.2206 -4.2029 -4.2029 -4.1565 -4.1565 -4.1455 -4.1455 -4.0975 -4.0975 3.6501 3.6501 3.8486 3.8486 4.8816 4.8816 4.9429 4.9429 5.0468 5.0468 5.2646 5.2646 5.2752 5.2752 6.1705 6.1705 6.3244 6.3244 6.7073 6.7073 6.8364 6.8364 8.3237 8.3237 8.3687 8.3687 8.7295 8.7295 8.8437 8.8437 8.8883 8.8883 8.9239 8.9239 9.6916 9.6916 9.7134 9.7134 9.7623 9.7623 11.1749 11.1749 11.1960 11.1960 11.4141 11.4141 12.5443 12.5443 12.6611 12.6611 12.6690 12.6690 13.0172 13.0172 13.0293 13.0293 14.8280 14.8280 15.0207 15.0207 16.4382 16.4382 16.7659 16.7659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 10902 PWs) bands (ev): -70.1449 -70.1449 -66.8824 -66.8824 -40.0277 -40.0277 -36.6390 -36.6390 -35.4335 -35.4335 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.6129 -7.6129 -7.0536 -7.0536 -6.9421 -6.9421 -6.9363 -6.9363 -6.9262 -6.9262 -6.5775 -6.5775 -6.5246 -6.5246 -6.4498 -6.4498 -6.0847 -6.0847 -6.0719 -6.0719 -4.2321 -4.2321 -4.2217 -4.2217 -4.2024 -4.2024 -4.1727 -4.1727 -4.1486 -4.1486 -4.1039 -4.1039 3.4703 3.4703 3.7553 3.7553 4.7027 4.7027 5.1234 5.1234 5.2039 5.2039 5.2328 5.2328 5.4671 5.4671 6.3584 6.3584 6.3628 6.3628 6.7536 6.7536 6.8478 6.8478 8.2453 8.2453 8.3143 8.3143 8.7503 8.7503 8.7666 8.7666 8.9675 8.9675 9.0453 9.0453 9.5239 9.5239 9.5388 9.5388 9.8699 9.8699 10.8620 10.8620 11.4939 11.4939 11.6500 11.6500 12.5339 12.5339 12.5649 12.5649 12.6548 12.6548 12.8694 12.8694 13.2989 13.2989 14.5692 14.5692 14.9352 14.9352 16.3532 16.3532 16.5758 16.5758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 10893 PWs) bands (ev): -70.1449 -70.1449 -66.8820 -66.8820 -40.0277 -40.0277 -36.6390 -36.6390 -35.4335 -35.4335 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.4547 -7.4547 -7.0805 -7.0805 -6.9185 -6.9185 -6.8936 -6.8936 -6.8506 -6.8506 -6.6457 -6.6457 -6.5395 -6.5395 -6.4591 -6.4591 -6.2396 -6.2396 -6.0740 -6.0740 -4.2511 -4.2511 -4.2277 -4.2277 -4.2220 -4.2220 -4.1966 -4.1966 -4.1889 -4.1889 -4.1388 -4.1388 3.0889 3.0889 3.3943 3.3943 4.7741 4.7741 5.1716 5.1716 5.5124 5.5124 5.6831 5.6831 5.7203 5.7203 6.5408 6.5408 6.8447 6.8447 7.0205 7.0205 7.4239 7.4239 7.6654 7.6654 7.9797 7.9797 8.4163 8.4163 8.8346 8.8346 8.9649 8.9649 9.0940 9.0940 9.1366 9.1366 9.2660 9.2660 9.7406 9.7406 11.2919 11.2919 12.0210 12.0210 12.0896 12.0896 12.4467 12.4467 12.5568 12.5568 12.8097 12.8097 13.0396 13.0396 13.5087 13.5087 13.7468 13.7468 14.3472 14.3472 15.7052 15.7052 15.8300 15.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 10862 PWs) bands (ev): -70.1449 -70.1449 -66.8807 -66.8807 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.3768 -7.3768 -7.0617 -7.0617 -6.9264 -6.9264 -6.8718 -6.8718 -6.7688 -6.7688 -6.7238 -6.7238 -6.5891 -6.5891 -6.4696 -6.4696 -6.2908 -6.2908 -6.0722 -6.0722 -4.2502 -4.2502 -4.2436 -4.2436 -4.2236 -4.2236 -4.2139 -4.2139 -4.1817 -4.1817 -4.1669 -4.1669 3.0579 3.0579 3.1995 3.1995 4.8779 4.8779 5.2166 5.2166 5.6375 5.6375 5.7658 5.7658 6.0567 6.0567 6.5435 6.5435 6.8816 6.8816 7.0271 7.0271 7.4519 7.4519 7.6134 7.6134 7.6977 7.6977 8.4435 8.4435 8.7720 8.7720 8.9891 8.9891 9.0303 9.0303 9.2505 9.2505 9.3206 9.3206 9.4442 9.4442 11.7441 11.7441 11.9873 11.9873 12.0747 12.0747 12.5905 12.5905 12.6029 12.6029 12.7405 12.7405 13.3103 13.3103 13.6044 13.6044 13.6570 13.6570 13.8831 13.8831 15.3875 15.3875 15.5169 15.5169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 10875 PWs) bands (ev): -70.1449 -70.1449 -66.8812 -66.8812 -40.0276 -40.0276 -36.6390 -36.6390 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.5097 -7.5097 -7.0347 -7.0347 -6.9575 -6.9575 -6.9060 -6.9060 -6.8776 -6.8776 -6.6516 -6.6516 -6.5045 -6.5045 -6.4724 -6.4724 -6.2136 -6.2136 -6.0439 -6.0439 -4.2438 -4.2438 -4.2207 -4.2207 -4.2034 -4.2034 -4.2000 -4.2000 -4.1670 -4.1670 -4.1357 -4.1357 3.2801 3.2801 3.4750 3.4750 4.8787 4.8787 5.2206 5.2206 5.2696 5.2696 5.4294 5.4294 5.7331 5.7331 6.3976 6.3976 6.6813 6.6813 6.8612 6.8612 7.3003 7.3003 7.8128 7.8128 8.2058 8.2058 8.2582 8.2582 8.5836 8.5836 9.0254 9.0254 9.1807 9.1807 9.4067 9.4067 9.4317 9.4317 9.6384 9.6384 11.5095 11.5095 11.6359 11.6359 11.9622 11.9622 12.2673 12.2673 12.5956 12.5956 12.7208 12.7208 12.9918 12.9918 13.6253 13.6253 14.1546 14.1546 14.5748 14.5748 15.8238 15.8238 16.0587 16.0587 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 0.6185 0.6185 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 10858 PWs) bands (ev): -70.1449 -70.1449 -66.8804 -66.8804 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.4382 -7.4382 -7.0220 -7.0220 -6.9397 -6.9397 -6.9158 -6.9158 -6.8130 -6.8130 -6.7027 -6.7027 -6.5734 -6.5734 -6.4725 -6.4725 -6.2796 -6.2796 -6.0166 -6.0166 -4.2365 -4.2365 -4.2335 -4.2335 -4.2130 -4.2130 -4.2018 -4.2018 -4.1849 -4.1849 -4.1435 -4.1435 3.1488 3.1488 3.4632 3.4632 5.0752 5.0752 5.1964 5.1964 5.5069 5.5069 5.6409 5.6409 5.7215 5.7215 6.3505 6.3505 6.6712 6.6712 6.7874 6.7874 7.4445 7.4445 7.5275 7.5275 7.6006 7.6006 8.8378 8.8378 8.8876 8.8876 8.9234 8.9234 9.1246 9.1246 9.2865 9.2865 9.3322 9.3322 9.5329 9.5329 11.8606 11.8606 11.8654 11.8654 11.9563 11.9563 12.2807 12.2807 12.4166 12.4166 12.4702 12.4702 13.5942 13.5942 13.6545 13.6545 13.7972 13.7972 14.2319 14.2319 15.8243 15.8243 15.8962 15.8962 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 0.3775 0.3775 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 10893 PWs) bands (ev): -70.1449 -70.1449 -66.8820 -66.8820 -40.0277 -40.0277 -36.6390 -36.6390 -35.4335 -35.4335 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.4547 -7.4547 -7.0805 -7.0805 -6.9185 -6.9185 -6.8936 -6.8936 -6.8506 -6.8506 -6.6457 -6.6457 -6.5395 -6.5395 -6.4591 -6.4591 -6.2396 -6.2396 -6.0740 -6.0740 -4.2511 -4.2511 -4.2277 -4.2277 -4.2220 -4.2220 -4.1966 -4.1966 -4.1889 -4.1889 -4.1388 -4.1388 3.0889 3.0889 3.3943 3.3943 4.7741 4.7741 5.1716 5.1716 5.5124 5.5124 5.6831 5.6831 5.7203 5.7203 6.5408 6.5408 6.8447 6.8447 7.0205 7.0205 7.4239 7.4239 7.6654 7.6654 7.9797 7.9797 8.4163 8.4163 8.8346 8.8346 8.9649 8.9649 9.0940 9.0940 9.1366 9.1366 9.2660 9.2660 9.7406 9.7406 11.2919 11.2919 12.0210 12.0210 12.0896 12.0896 12.4467 12.4467 12.5568 12.5568 12.8097 12.8097 13.0396 13.0396 13.5087 13.5087 13.7468 13.7468 14.3472 14.3472 15.7052 15.7052 15.8300 15.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 10878 PWs) bands (ev): -70.1449 -70.1449 -66.8815 -66.8815 -40.0276 -40.0276 -36.6390 -36.6390 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0947 -29.0947 -7.3981 -7.3981 -7.1540 -7.1540 -6.8833 -6.8833 -6.8451 -6.8451 -6.8416 -6.8416 -6.5945 -6.5945 -6.5666 -6.5666 -6.4371 -6.4371 -6.2094 -6.2094 -6.1915 -6.1915 -4.2698 -4.2698 -4.2492 -4.2492 -4.2333 -4.2333 -4.2209 -4.2209 -4.1924 -4.1924 -4.1340 -4.1340 2.8280 2.8280 3.3326 3.3326 4.4387 4.4387 5.1879 5.1879 5.4544 5.4544 5.9588 5.9588 6.0287 6.0287 6.9562 6.9562 7.1906 7.1906 7.4588 7.4588 7.5039 7.5039 7.6136 7.6136 7.7065 7.7065 8.4788 8.4788 8.4859 8.4859 8.6493 8.6493 9.0787 9.0787 9.1501 9.1501 9.6688 9.6688 9.8857 9.8857 10.9924 10.9924 12.2139 12.2139 12.2582 12.2582 12.5868 12.5868 12.6408 12.6408 12.9070 12.9070 12.9696 12.9696 13.1526 13.1526 13.2930 13.2930 14.0302 14.0302 15.5462 15.5462 15.6522 15.6522 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 0.9880 0.9880 0.7595 0.7595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 10836 PWs) bands (ev): -70.1449 -70.1449 -66.8796 -66.8796 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4333 -35.4333 -29.0947 -29.0947 -29.0947 -29.0947 -7.3527 -7.3527 -7.1396 -7.1396 -6.8842 -6.8842 -6.8251 -6.8251 -6.8069 -6.8069 -6.6425 -6.6425 -6.5895 -6.5895 -6.4450 -6.4450 -6.2565 -6.2565 -6.1770 -6.1770 -4.2664 -4.2664 -4.2601 -4.2601 -4.2334 -4.2334 -4.2311 -4.2311 -4.1891 -4.1891 -4.1532 -4.1532 2.8379 2.8379 3.1856 3.1856 4.4966 4.4966 5.2112 5.2112 5.4595 5.4595 6.0529 6.0529 6.4332 6.4332 6.8643 6.8643 7.1242 7.1242 7.3152 7.3152 7.4994 7.4994 7.7079 7.7079 7.9615 7.9615 8.2533 8.2533 8.3512 8.3512 8.7482 8.7482 8.9228 8.9228 9.0398 9.0398 9.7076 9.7076 9.7445 9.7445 11.3071 11.3071 12.2301 12.2301 12.2758 12.2758 12.7013 12.7013 12.8617 12.8617 12.8931 12.8931 13.0971 13.0971 13.1391 13.1391 13.3651 13.3651 13.6580 13.6580 15.3339 15.3339 15.3684 15.3684 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 0.9614 0.9614 0.4646 0.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 10862 PWs) bands (ev): -70.1449 -70.1449 -66.8807 -66.8807 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.3768 -7.3768 -7.0617 -7.0617 -6.9264 -6.9264 -6.8718 -6.8718 -6.7688 -6.7688 -6.7238 -6.7238 -6.5891 -6.5891 -6.4696 -6.4696 -6.2908 -6.2908 -6.0722 -6.0722 -4.2502 -4.2502 -4.2436 -4.2436 -4.2236 -4.2236 -4.2139 -4.2139 -4.1817 -4.1817 -4.1669 -4.1669 3.0579 3.0579 3.1995 3.1995 4.8779 4.8779 5.2166 5.2166 5.6375 5.6375 5.7658 5.7658 6.0567 6.0567 6.5435 6.5435 6.8816 6.8816 7.0271 7.0271 7.4519 7.4519 7.6134 7.6134 7.6977 7.6977 8.4435 8.4435 8.7720 8.7720 8.9891 8.9891 9.0303 9.0303 9.2505 9.2505 9.3206 9.3206 9.4442 9.4442 11.7441 11.7441 11.9873 11.9873 12.0747 12.0747 12.5905 12.5905 12.6029 12.6029 12.7405 12.7405 13.3103 13.3103 13.6044 13.6044 13.6570 13.6570 13.8831 13.8831 15.3875 15.3875 15.5169 15.5169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 10893 PWs) bands (ev): -70.1449 -70.1449 -66.8820 -66.8820 -40.0277 -40.0277 -36.6390 -36.6390 -35.4335 -35.4335 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.4547 -7.4547 -7.0805 -7.0805 -6.9185 -6.9185 -6.8936 -6.8936 -6.8506 -6.8506 -6.6457 -6.6457 -6.5395 -6.5395 -6.4591 -6.4591 -6.2396 -6.2396 -6.0740 -6.0740 -4.2511 -4.2511 -4.2277 -4.2277 -4.2220 -4.2220 -4.1966 -4.1966 -4.1889 -4.1889 -4.1388 -4.1388 3.0889 3.0889 3.3943 3.3943 4.7741 4.7741 5.1716 5.1716 5.5124 5.5124 5.6831 5.6831 5.7203 5.7203 6.5408 6.5408 6.8447 6.8447 7.0205 7.0205 7.4239 7.4239 7.6654 7.6654 7.9797 7.9797 8.4163 8.4163 8.8346 8.8346 8.9649 8.9649 9.0940 9.0940 9.1366 9.1366 9.2660 9.2660 9.7406 9.7406 11.2919 11.2919 12.0210 12.0210 12.0896 12.0896 12.4467 12.4467 12.5568 12.5568 12.8097 12.8097 13.0396 13.0396 13.5087 13.5087 13.7468 13.7468 14.3472 14.3472 15.7052 15.7052 15.8300 15.8300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 10875 PWs) bands (ev): -70.1449 -70.1449 -66.8812 -66.8812 -40.0276 -40.0276 -36.6390 -36.6390 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.5097 -7.5097 -7.0347 -7.0347 -6.9575 -6.9575 -6.9060 -6.9060 -6.8776 -6.8776 -6.6516 -6.6516 -6.5045 -6.5045 -6.4724 -6.4724 -6.2136 -6.2136 -6.0439 -6.0439 -4.2438 -4.2438 -4.2207 -4.2207 -4.2034 -4.2034 -4.2000 -4.2000 -4.1670 -4.1670 -4.1357 -4.1357 3.2801 3.2801 3.4750 3.4750 4.8787 4.8787 5.2206 5.2206 5.2696 5.2696 5.4294 5.4294 5.7331 5.7331 6.3976 6.3976 6.6813 6.6813 6.8612 6.8612 7.3003 7.3003 7.8128 7.8128 8.2058 8.2058 8.2582 8.2582 8.5836 8.5836 9.0254 9.0254 9.1807 9.1807 9.4067 9.4067 9.4317 9.4317 9.6384 9.6384 11.5094 11.5094 11.6359 11.6359 11.9622 11.9622 12.2673 12.2673 12.5956 12.5956 12.7208 12.7208 12.9918 12.9918 13.6253 13.6253 14.1546 14.1546 14.5748 14.5748 15.8238 15.8238 16.0587 16.0587 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 0.6185 0.6185 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 10862 PWs) bands (ev): -70.1449 -70.1449 -66.8808 -66.8808 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0947 -29.0947 -7.3646 -7.3646 -7.1103 -7.1103 -6.8825 -6.8825 -6.8416 -6.8416 -6.8179 -6.8179 -6.6834 -6.6834 -6.5722 -6.5722 -6.4543 -6.4543 -6.2626 -6.2626 -6.1423 -6.1423 -4.2605 -4.2605 -4.2526 -4.2526 -4.2291 -4.2291 -4.2203 -4.2203 -4.1876 -4.1876 -4.1626 -4.1626 2.9664 2.9664 3.1274 3.1274 4.6229 4.6229 5.2239 5.2239 5.5360 5.5360 5.9612 5.9612 6.3573 6.3573 6.6692 6.6692 6.8232 6.8232 7.3783 7.3783 7.5179 7.5179 7.6624 7.6624 8.0673 8.0673 8.2559 8.2559 8.5716 8.5716 8.6041 8.6041 8.9529 8.9529 9.1697 9.1697 9.4904 9.4904 9.5880 9.5880 11.6133 11.6133 11.9936 11.9936 12.2416 12.2416 12.6829 12.6829 12.7911 12.7911 13.0061 13.0061 13.0524 13.0524 13.3516 13.3516 13.3899 13.3899 13.8318 13.8318 15.2702 15.2702 15.4037 15.4037 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 0.9150 0.9150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 10862 PWs) bands (ev): -70.1449 -70.1449 -66.8807 -66.8807 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0946 -29.0946 -7.3768 -7.3768 -7.0617 -7.0617 -6.9264 -6.9264 -6.8718 -6.8718 -6.7688 -6.7688 -6.7238 -6.7238 -6.5891 -6.5891 -6.4696 -6.4696 -6.2908 -6.2908 -6.0722 -6.0722 -4.2502 -4.2502 -4.2436 -4.2436 -4.2236 -4.2236 -4.2139 -4.2139 -4.1817 -4.1817 -4.1669 -4.1669 3.0579 3.0579 3.1995 3.1995 4.8779 4.8779 5.2166 5.2166 5.6375 5.6375 5.7658 5.7658 6.0567 6.0567 6.5435 6.5435 6.8816 6.8816 7.0271 7.0271 7.4519 7.4519 7.6134 7.6134 7.6977 7.6977 8.4435 8.4435 8.7720 8.7720 8.9891 8.9891 9.0303 9.0303 9.2505 9.2505 9.3206 9.3206 9.4442 9.4442 11.7441 11.7441 11.9873 11.9873 12.0747 12.0747 12.5905 12.5905 12.6029 12.6029 12.7405 12.7405 13.3103 13.3103 13.6044 13.6044 13.6570 13.6570 13.8831 13.8831 15.3875 15.3875 15.5169 15.5169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 10862 PWs) bands (ev): -70.1449 -70.1449 -66.8808 -66.8808 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4334 -35.4334 -29.0947 -29.0947 -29.0947 -29.0947 -7.3646 -7.3646 -7.1103 -7.1103 -6.8825 -6.8825 -6.8416 -6.8416 -6.8179 -6.8179 -6.6834 -6.6834 -6.5722 -6.5722 -6.4543 -6.4543 -6.2626 -6.2626 -6.1423 -6.1423 -4.2605 -4.2605 -4.2526 -4.2526 -4.2291 -4.2291 -4.2203 -4.2203 -4.1876 -4.1876 -4.1626 -4.1626 2.9664 2.9664 3.1274 3.1274 4.6229 4.6229 5.2239 5.2239 5.5360 5.5360 5.9612 5.9612 6.3573 6.3573 6.6692 6.6692 6.8232 6.8232 7.3783 7.3783 7.5179 7.5179 7.6624 7.6624 8.0673 8.0673 8.2559 8.2559 8.5716 8.5716 8.6041 8.6041 8.9529 8.9529 9.1697 9.1697 9.4904 9.4904 9.5880 9.5880 11.6133 11.6133 11.9936 11.9936 12.2416 12.2416 12.6829 12.6829 12.7911 12.7911 13.0061 13.0061 13.0524 13.0524 13.3516 13.3516 13.3899 13.3899 13.8318 13.8318 15.2702 15.2702 15.4037 15.4037 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 0.9150 0.9150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 10836 PWs) bands (ev): -70.1449 -70.1449 -66.8796 -66.8796 -40.0276 -40.0276 -36.6389 -36.6389 -35.4334 -35.4334 -35.4333 -35.4333 -29.0947 -29.0947 -29.0947 -29.0947 -7.3527 -7.3527 -7.1396 -7.1396 -6.8842 -6.8842 -6.8251 -6.8251 -6.8069 -6.8069 -6.6425 -6.6425 -6.5895 -6.5895 -6.4450 -6.4450 -6.2565 -6.2565 -6.1770 -6.1770 -4.2664 -4.2664 -4.2601 -4.2601 -4.2334 -4.2334 -4.2311 -4.2311 -4.1891 -4.1891 -4.1532 -4.1532 2.8379 2.8379 3.1856 3.1856 4.4966 4.4966 5.2112 5.2112 5.4595 5.4595 6.0529 6.0529 6.4332 6.4332 6.8643 6.8643 7.1242 7.1242 7.3152 7.3152 7.4994 7.4994 7.7079 7.7079 7.9615 7.9615 8.2533 8.2533 8.3512 8.3512 8.7482 8.7482 8.9228 8.9228 9.0398 9.0398 9.7076 9.7076 9.7445 9.7445 11.3071 11.3071 12.2301 12.2301 12.2758 12.2758 12.7013 12.7013 12.8617 12.8617 12.8931 12.8931 13.0971 13.0971 13.1391 13.1391 13.3651 13.3651 13.6580 13.6580 15.3339 15.3339 15.3684 15.3684 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 0.9614 0.9614 0.4646 0.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.2739 ev ! total energy = -847.77593509 Ry Harris-Foulkes estimate = -847.77593510 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -266.06596516 Ry hartree contribution = 191.27909862 Ry xc contribution = -171.26346198 Ry ewald contribution = -601.72505913 Ry smearing contrib. (-TS) = -0.00054744 Ry convergence has been achieved in 30 iterations Writing output data file MnRexPbO3x2.save init_run : 3.25s CPU 3.34s WALL ( 1 calls) electrons : 258.19s CPU 260.73s WALL ( 1 calls) Called by init_run: wfcinit : 2.90s CPU 2.93s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 216.88s CPU 219.01s WALL ( 30 calls) sum_band : 38.14s CPU 38.50s WALL ( 30 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 31 calls) v_h : 0.00s CPU 0.01s WALL ( 31 calls) v_xc : 0.16s CPU 0.16s WALL ( 31 calls) newd : 2.75s CPU 2.76s WALL ( 31 calls) mix_rho : 0.22s CPU 0.23s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.90s CPU 0.86s WALL ( 1159 calls) cegterg : 207.35s CPU 209.22s WALL ( 570 calls) Called by sum_band: sum_band:bec : 2.55s CPU 2.57s WALL ( 570 calls) addusdens : 1.97s CPU 1.99s WALL ( 30 calls) Called by *egterg: h_psi : 143.44s CPU 144.80s WALL ( 1871 calls) s_psi : 8.13s CPU 8.01s WALL ( 1871 calls) g_psi : 0.29s CPU 0.32s WALL ( 1282 calls) cdiaghg : 30.22s CPU 30.53s WALL ( 1852 calls) cegterg:over : 8.28s CPU 8.36s WALL ( 1282 calls) cegterg:upda : 7.01s CPU 7.03s WALL ( 1282 calls) cegterg:last : 3.22s CPU 3.23s WALL ( 570 calls) cdiaghg:chol : 1.85s CPU 1.83s WALL ( 1852 calls) cdiaghg:inve : 1.30s CPU 1.36s WALL ( 1852 calls) cdiaghg:para : 2.31s CPU 2.40s WALL ( 3704 calls) Called by h_psi: h_psi:vloc : 124.06s CPU 125.45s WALL ( 1871 calls) h_psi:vnl : 18.75s CPU 18.74s WALL ( 1871 calls) add_vuspsi : 9.47s CPU 9.44s WALL ( 1871 calls) General routines calbec : 13.20s CPU 13.24s WALL ( 2441 calls) fft : 0.36s CPU 0.36s WALL ( 945 calls) ffts : 0.09s CPU 0.09s WALL ( 244 calls) fftw : 143.64s CPU 145.20s WALL ( 708704 calls) interpolate : 0.18s CPU 0.18s WALL ( 244 calls) Parallel routines fft_scatter : 45.70s CPU 45.74s WALL ( 709893 calls) PWSCF : 4m27.09s CPU 4m31.26s WALL This run was terminated on: 20:45:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=