Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:40:45 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 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 81 80 22 2927 2873 417 Max 82 81 23 2930 2887 421 Sum 2929 2905 805 105395 103811 15065 bravais-lattice index = 14 lattice parameter (alat) = 11.4916 a.u. unit-cell volume = 1073.0794 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 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)= 11.491647 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 105395 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 103811 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 732, 152) NL pseudopotentials 1.76 Mb ( 366, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2928) G-vector shells 0.00 Mb ( 649) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.79 Mb ( 732, 608) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 1.47 Mb ( 316, 2, 152) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 125.55120, renormalised to 126.00000 Starting wfc are 104 randomized atomic wfcs + 48 random wfc total cpu time spent up to now is 5.2 secs per-process dynamical memory: 74.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 40.5 secs total energy = -1127.11866547 Ry Harris-Foulkes estimate = -1132.48428412 Ry estimated scf accuracy < 6.51460307 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-03, avg # of iterations = 6.1 total cpu time spent up to now is 71.9 secs total energy = -1124.37123616 Ry Harris-Foulkes estimate = -1143.69230502 Ry estimated scf accuracy < 70.41634359 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-03, avg # of iterations = 4.9 total cpu time spent up to now is 95.2 secs total energy = -1128.99447143 Ry Harris-Foulkes estimate = -1133.24711407 Ry estimated scf accuracy < 39.01436220 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-03, avg # of iterations = 5.2 total cpu time spent up to now is 111.9 secs total energy = -1131.50472759 Ry Harris-Foulkes estimate = -1131.72255477 Ry estimated scf accuracy < 3.73442082 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 1.4 total cpu time spent up to now is 124.3 secs total energy = -1131.26301330 Ry Harris-Foulkes estimate = -1131.58053262 Ry estimated scf accuracy < 2.51953970 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-03, avg # of iterations = 1.0 total cpu time spent up to now is 136.4 secs total energy = -1131.43578590 Ry Harris-Foulkes estimate = -1131.47602488 Ry estimated scf accuracy < 1.83898791 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.3 total cpu time spent up to now is 148.7 secs total energy = -1131.45999880 Ry Harris-Foulkes estimate = -1131.47166337 Ry estimated scf accuracy < 1.01930184 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 1.6 total cpu time spent up to now is 161.3 secs total energy = -1131.47386784 Ry Harris-Foulkes estimate = -1131.47133796 Ry estimated scf accuracy < 0.56041170 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 3.2 total cpu time spent up to now is 175.2 secs total energy = -1131.45345206 Ry Harris-Foulkes estimate = -1131.48410701 Ry estimated scf accuracy < 0.76906737 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 1.5 total cpu time spent up to now is 187.7 secs total energy = -1131.47005855 Ry Harris-Foulkes estimate = -1131.47050244 Ry estimated scf accuracy < 0.03159049 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 7.0 total cpu time spent up to now is 214.2 secs total energy = -1131.48749148 Ry Harris-Foulkes estimate = -1131.48790720 Ry estimated scf accuracy < 0.02002079 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 1.0 total cpu time spent up to now is 226.3 secs total energy = -1131.48720855 Ry Harris-Foulkes estimate = -1131.48755643 Ry estimated scf accuracy < 0.01153196 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 238.4 secs total energy = -1131.48692885 Ry Harris-Foulkes estimate = -1131.48728662 Ry estimated scf accuracy < 0.00429778 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 1.0 total cpu time spent up to now is 250.5 secs total energy = -1131.48708767 Ry Harris-Foulkes estimate = -1131.48710999 Ry estimated scf accuracy < 0.00021764 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 6.7 total cpu time spent up to now is 276.0 secs total energy = -1131.48716650 Ry Harris-Foulkes estimate = -1131.48723448 Ry estimated scf accuracy < 0.00041385 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 1.3 total cpu time spent up to now is 288.4 secs total energy = -1131.48717776 Ry Harris-Foulkes estimate = -1131.48718962 Ry estimated scf accuracy < 0.00004596 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 5.1 total cpu time spent up to now is 312.3 secs total energy = -1131.48720574 Ry Harris-Foulkes estimate = -1131.48721775 Ry estimated scf accuracy < 0.00009705 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 324.4 secs total energy = -1131.48719179 Ry Harris-Foulkes estimate = -1131.48720667 Ry estimated scf accuracy < 0.00006547 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 3.7 total cpu time spent up to now is 339.0 secs total energy = -1131.48719504 Ry Harris-Foulkes estimate = -1131.48719656 Ry estimated scf accuracy < 0.00001072 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 5.1 total cpu time spent up to now is 360.5 secs total energy = -1131.48720116 Ry Harris-Foulkes estimate = -1131.48720121 Ry estimated scf accuracy < 0.00000189 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 1.8 total cpu time spent up to now is 373.4 secs total energy = -1131.48720079 Ry Harris-Foulkes estimate = -1131.48720121 Ry estimated scf accuracy < 0.00000218 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 385.5 secs total energy = -1131.48720082 Ry Harris-Foulkes estimate = -1131.48720087 Ry estimated scf accuracy < 0.00000070 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-10, avg # of iterations = 3.9 total cpu time spent up to now is 401.0 secs total energy = -1131.48720082 Ry Harris-Foulkes estimate = -1131.48720086 Ry estimated scf accuracy < 0.00000025 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 4.8 total cpu time spent up to now is 417.8 secs total energy = -1131.48720086 Ry Harris-Foulkes estimate = -1131.48720086 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 5.2 total cpu time spent up to now is 437.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12939 PWs) bands (ev): -66.3198 -66.3198 -66.3083 -66.3083 -46.0199 -46.0199 -45.9623 -45.9623 -45.9623 -45.9623 -45.9623 -45.9623 -36.1240 -36.1240 -36.1219 -36.1219 -34.9265 -34.9265 -34.9265 -34.9265 -34.9239 -34.9239 -34.9239 -34.9239 -22.8841 -22.8841 -22.7783 -22.7783 -22.7783 -22.7783 -22.6434 -22.6434 -22.1995 -22.1995 -22.1609 -22.1609 -22.1500 -22.1500 -22.1500 -22.1500 -21.9729 -21.9729 -21.9728 -21.9728 -21.9158 -21.9158 -21.9158 -21.9158 -8.4854 -8.4854 -7.6409 -7.6409 -7.6378 -7.6378 -7.6378 -7.6378 -7.2325 -7.2325 -7.1557 -7.1557 -7.1545 -7.1545 -7.1544 -7.1544 3.6747 3.6747 4.6532 4.6532 4.6585 4.6585 4.6585 4.6585 5.3157 5.3157 5.6978 5.6978 5.6978 5.6978 5.9529 5.9529 5.9529 5.9529 6.3546 6.3546 6.3673 6.3673 6.3673 6.3673 6.6074 6.6074 6.6188 6.6188 6.6189 6.6189 6.9539 6.9539 6.9539 6.9539 6.9606 6.9606 7.7301 7.7301 7.7570 7.7570 7.7570 7.7570 8.0259 8.0259 8.0515 8.0515 8.0516 8.0516 11.0514 11.0514 11.0514 11.0514 12.2229 12.2229 12.2229 12.2229 12.2799 12.2799 12.2799 12.2799 12.3331 12.3331 12.4813 12.4813 12.4813 12.4813 12.4924 12.4924 12.9936 12.9936 12.9936 12.9936 13.0099 13.0099 13.0893 13.0893 13.0893 13.0893 13.1395 13.1395 13.7182 13.7182 13.7341 13.7341 13.7341 13.7342 13.8006 13.8006 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 0.9998 0.9998 0.9998 0.9998 0.9884 0.9884 0.9884 0.9884 0.6312 0.6312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12972 PWs) bands (ev): -66.3173 -66.3173 -66.3138 -66.3138 -46.0159 -46.0159 -45.9663 -45.9663 -45.9623 -45.9623 -45.9623 -45.9623 -36.1238 -36.1238 -36.1221 -36.1221 -34.9265 -34.9265 -34.9262 -34.9262 -34.9243 -34.9243 -34.9240 -34.9240 -22.8646 -22.8646 -22.7750 -22.7750 -22.7685 -22.7685 -22.6476 -22.6476 -22.2012 -22.2012 -22.1596 -22.1596 -22.1472 -22.1472 -22.1347 -22.1347 -21.9890 -21.9890 -21.9759 -21.9759 -21.9452 -21.9452 -21.9192 -21.9192 -8.3901 -8.3901 -7.6467 -7.6467 -7.6054 -7.6054 -7.6020 -7.6020 -7.3141 -7.3141 -7.1907 -7.1907 -7.1903 -7.1903 -7.1757 -7.1757 3.8650 3.8650 4.7971 4.7971 4.8005 4.8005 4.8373 4.8373 5.2948 5.2948 5.6396 5.6396 5.6416 5.6416 5.8928 5.8928 5.8937 5.8937 6.3197 6.3197 6.4394 6.4394 6.4452 6.4452 6.5279 6.5279 6.5379 6.5379 6.5408 6.5408 6.8056 6.8056 7.0031 7.0031 7.0129 7.0129 7.5756 7.5756 7.5947 7.5947 7.6621 7.6621 7.8509 7.8509 7.9905 7.9905 8.0105 8.0105 11.2852 11.2852 11.2855 11.2855 12.1457 12.1457 12.1676 12.1676 12.1928 12.1928 12.3184 12.3184 12.3266 12.3266 12.3788 12.3788 12.4770 12.4770 12.4956 12.4956 12.7966 12.7966 12.8306 12.8306 12.8412 12.8412 13.2799 13.2799 13.2932 13.2932 13.4798 13.4798 13.6456 13.6456 13.6497 13.6497 13.6660 13.6660 13.7538 13.7538 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 0.8337 0.8337 0.7333 0.7333 0.0559 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12962 PWs) bands (ev): -66.3157 -66.3157 -66.3151 -66.3151 -46.0075 -46.0075 -45.9748 -45.9748 -45.9623 -45.9623 -45.9623 -45.9623 -36.1235 -36.1235 -36.1224 -36.1224 -34.9265 -34.9265 -34.9256 -34.9256 -34.9248 -34.9248 -34.9239 -34.9239 -22.8353 -22.8353 -22.7696 -22.7696 -22.7392 -22.7392 -22.6638 -22.6638 -22.2141 -22.2141 -22.1574 -22.1574 -22.1173 -22.1173 -22.0931 -22.0931 -22.0341 -22.0341 -22.0180 -22.0180 -21.9726 -21.9726 -21.9228 -21.9228 -8.1754 -8.1754 -7.6615 -7.6615 -7.5404 -7.5404 -7.5294 -7.5294 -7.5240 -7.5240 -7.2694 -7.2694 -7.2648 -7.2648 -7.1755 -7.1755 4.3071 4.3071 5.0878 5.0878 5.1049 5.1049 5.1080 5.1080 5.2517 5.2517 5.5970 5.5970 5.5990 5.5990 5.7409 5.7409 5.7440 5.7440 6.3449 6.3449 6.4210 6.4210 6.4313 6.4313 6.4367 6.4367 6.5041 6.5041 6.5072 6.5072 6.5701 6.5701 6.9022 6.9022 6.9545 6.9545 6.9693 6.9693 7.4002 7.4002 7.4191 7.4191 7.9632 7.9632 7.9859 7.9859 7.9971 7.9971 11.7239 11.7239 11.7529 11.7529 11.7562 11.7562 12.0556 12.0556 12.0602 12.0602 12.2680 12.2680 12.2852 12.2852 12.4335 12.4335 12.4927 12.4927 12.5354 12.5354 12.6966 12.6966 12.7378 12.7378 13.1418 13.1418 13.3562 13.3562 13.3774 13.3774 13.4709 13.4709 13.5112 13.5112 13.5137 13.5137 13.5583 13.5583 13.7396 13.7396 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 0.9951 0.9951 0.9830 0.9830 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12972 PWs) bands (ev): -66.3173 -66.3173 -66.3138 -66.3138 -46.0159 -46.0159 -45.9663 -45.9663 -45.9623 -45.9623 -45.9623 -45.9623 -36.1238 -36.1238 -36.1221 -36.1221 -34.9265 -34.9265 -34.9262 -34.9262 -34.9243 -34.9243 -34.9240 -34.9240 -22.8646 -22.8646 -22.7750 -22.7750 -22.7685 -22.7685 -22.6476 -22.6476 -22.2012 -22.2012 -22.1596 -22.1596 -22.1472 -22.1472 -22.1347 -22.1347 -21.9890 -21.9890 -21.9759 -21.9759 -21.9452 -21.9452 -21.9192 -21.9192 -8.3901 -8.3901 -7.6467 -7.6467 -7.6053 -7.6053 -7.6019 -7.6019 -7.3141 -7.3141 -7.1907 -7.1907 -7.1902 -7.1902 -7.1758 -7.1758 3.8650 3.8650 4.7971 4.7971 4.8005 4.8005 4.8373 4.8373 5.2948 5.2948 5.6396 5.6396 5.6416 5.6416 5.8928 5.8928 5.8938 5.8938 6.3197 6.3197 6.4394 6.4394 6.4452 6.4452 6.5279 6.5279 6.5379 6.5379 6.5408 6.5408 6.8056 6.8056 7.0031 7.0031 7.0129 7.0129 7.5756 7.5756 7.5947 7.5947 7.6622 7.6622 7.8510 7.8510 7.9904 7.9904 8.0105 8.0105 11.2852 11.2852 11.2855 11.2855 12.1457 12.1457 12.1676 12.1676 12.1928 12.1928 12.3184 12.3184 12.3266 12.3266 12.3788 12.3788 12.4770 12.4770 12.4956 12.4956 12.7966 12.7966 12.8306 12.8306 12.8412 12.8412 13.2799 13.2799 13.2932 13.2932 13.4798 13.4798 13.6456 13.6456 13.6497 13.6497 13.6660 13.6660 13.7539 13.7541 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 0.8337 0.8337 0.7333 0.7333 0.0559 0.0559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12987 PWs) bands (ev): -66.3165 -66.3165 -66.3158 -66.3158 -46.0144 -46.0144 -45.9678 -45.9678 -45.9623 -45.9623 -45.9623 -45.9623 -36.1238 -36.1238 -36.1222 -36.1222 -34.9263 -34.9263 -34.9263 -34.9263 -34.9242 -34.9242 -34.9242 -34.9242 -22.8569 -22.8569 -22.7758 -22.7758 -22.7644 -22.7644 -22.6492 -22.6492 -22.1977 -22.1977 -22.1643 -22.1643 -22.1419 -22.1419 -22.1341 -22.1341 -21.9902 -21.9902 -21.9808 -21.9808 -21.9386 -21.9386 -21.9360 -21.9360 -8.3582 -8.3582 -7.6468 -7.6468 -7.5939 -7.5939 -7.5935 -7.5935 -7.3027 -7.3027 -7.2197 -7.2197 -7.2030 -7.2030 -7.2024 -7.2024 3.9232 3.9232 4.8039 4.8039 4.8861 4.8861 4.8880 4.8880 5.2924 5.2924 5.5123 5.5123 5.7356 5.7356 5.7898 5.7898 6.0275 6.0275 6.2474 6.2474 6.2513 6.2513 6.5255 6.5255 6.5293 6.5293 6.5964 6.5964 6.6191 6.6191 6.9370 6.9370 6.9435 6.9435 6.9617 6.9617 7.3837 7.3837 7.5817 7.5817 7.7061 7.7061 7.7088 7.7088 8.0040 8.0040 8.0088 8.0088 11.2304 11.2304 11.4832 11.4832 12.1048 12.1048 12.2029 12.2029 12.2534 12.2534 12.2934 12.2934 12.3540 12.3540 12.3905 12.3905 12.4697 12.4697 12.5339 12.5339 12.5604 12.5604 12.5727 12.5727 13.0014 13.0014 13.2401 13.2401 13.4673 13.4673 13.4795 13.4795 13.6586 13.6586 13.6748 13.6748 13.6802 13.6802 13.6937 13.6937 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 0.9983 0.9983 0.9692 0.9692 0.2681 0.2681 0.0245 0.0245 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 k = 0.0000 0.2309 0.4082 ( 12988 PWs) bands (ev): -66.3170 -66.3170 -66.3157 -66.3157 -46.0066 -46.0066 -45.9757 -45.9757 -45.9623 -45.9623 -45.9623 -45.9623 -36.1235 -36.1235 -36.1224 -36.1224 -34.9265 -34.9265 -34.9258 -34.9258 -34.9246 -34.9246 -34.9240 -34.9240 -22.8275 -22.8275 -22.7719 -22.7719 -22.7425 -22.7425 -22.6628 -22.6628 -22.2077 -22.2077 -22.1547 -22.1547 -22.1334 -22.1334 -22.0973 -22.0973 -22.0307 -22.0307 -21.9936 -21.9936 -21.9766 -21.9766 -21.9395 -21.9395 -8.1734 -8.1734 -7.6641 -7.6641 -7.5419 -7.5419 -7.5257 -7.5257 -7.4629 -7.4629 -7.2825 -7.2825 -7.2713 -7.2713 -7.2199 -7.2199 4.2833 4.2833 5.0093 5.0093 5.1610 5.1610 5.1729 5.1729 5.2234 5.2234 5.5056 5.5056 5.5614 5.5614 5.7785 5.7785 5.8993 5.8993 6.1262 6.1262 6.3114 6.3114 6.4937 6.4937 6.4970 6.4970 6.5618 6.5618 6.6724 6.6724 6.8168 6.8168 6.8311 6.8311 6.8985 6.8985 7.0743 7.0743 7.1640 7.1640 7.7150 7.7150 7.7325 7.7325 7.8258 7.8258 8.0326 8.0326 11.5591 11.5591 11.8519 11.8519 11.8926 11.8926 12.0137 12.0137 12.1245 12.1245 12.2426 12.2426 12.3280 12.3280 12.4194 12.4194 12.4852 12.4852 12.5623 12.5623 12.5768 12.5768 12.6497 12.6497 13.0181 13.0181 13.2548 13.2548 13.4079 13.4079 13.5178 13.5178 13.5433 13.5433 13.5744 13.5744 13.6952 13.6952 13.7389 13.7389 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 0.9992 0.9992 0.7130 0.7130 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12981 PWs) bands (ev): -66.3172 -66.3172 -66.3150 -66.3150 -46.0023 -46.0023 -45.9800 -45.9800 -45.9623 -45.9623 -45.9623 -45.9623 -36.1234 -36.1234 -36.1226 -36.1226 -34.9265 -34.9265 -34.9253 -34.9253 -34.9251 -34.9251 -34.9239 -34.9239 -22.8179 -22.8179 -22.7688 -22.7688 -22.7265 -22.7265 -22.6752 -22.6752 -22.2177 -22.2177 -22.1489 -22.1489 -22.1138 -22.1138 -22.0687 -22.0687 -22.0565 -22.0565 -22.0273 -22.0273 -21.9810 -21.9810 -21.9392 -21.9392 -8.0574 -8.0574 -7.6828 -7.6828 -7.5697 -7.5697 -7.5322 -7.5322 -7.4813 -7.4813 -7.3148 -7.3148 -7.2985 -7.2985 -7.2134 -7.2134 4.5343 4.5343 5.0087 5.0087 5.2267 5.2267 5.2726 5.2726 5.3458 5.3458 5.5112 5.5112 5.6093 5.6093 5.7455 5.7455 5.7562 5.7562 6.1395 6.1395 6.2299 6.2299 6.3184 6.3184 6.4388 6.4388 6.4474 6.4474 6.5964 6.5964 6.8327 6.8327 6.8348 6.8348 6.8467 6.8467 7.0533 7.0533 7.3885 7.3885 7.4339 7.4339 7.7458 7.7458 7.8178 7.8178 8.0098 8.0098 11.6723 11.6723 11.8846 11.8846 11.9807 11.9807 11.9965 11.9965 12.0445 12.0445 12.1729 12.1729 12.3302 12.3302 12.3545 12.3545 12.5128 12.5128 12.5354 12.5354 12.6149 12.6149 12.8287 12.8287 13.1375 13.1375 13.1709 13.1709 13.2918 13.2918 13.4562 13.4562 13.5409 13.5409 13.5552 13.5552 13.6845 13.6845 13.7500 13.7500 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 0.6782 0.6782 0.2618 0.2618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12948 PWs) bands (ev): -66.3148 -66.3148 -66.3147 -66.3147 -46.0100 -46.0100 -45.9723 -45.9723 -45.9623 -45.9623 -45.9623 -45.9623 -36.1236 -36.1236 -36.1223 -36.1223 -34.9265 -34.9265 -34.9258 -34.9258 -34.9246 -34.9246 -34.9240 -34.9240 -22.8400 -22.8400 -22.7714 -22.7714 -22.7526 -22.7526 -22.6566 -22.6566 -22.2078 -22.2078 -22.1488 -22.1488 -22.1468 -22.1468 -22.1072 -22.1072 -22.0167 -22.0167 -21.9859 -21.9859 -21.9698 -21.9698 -21.9313 -21.9313 -8.2491 -8.2491 -7.6453 -7.6453 -7.5730 -7.5730 -7.5497 -7.5497 -7.4283 -7.4283 -7.2581 -7.2581 -7.2441 -7.2441 -7.1862 -7.1862 4.1432 4.1432 4.9860 4.9860 5.0036 5.0036 5.1005 5.1005 5.2504 5.2504 5.5406 5.5406 5.6544 5.6544 5.7513 5.7513 5.7763 5.7763 6.3153 6.3153 6.3302 6.3302 6.3941 6.3941 6.4541 6.4541 6.6458 6.6458 6.6588 6.6588 6.7313 6.7313 6.9685 6.9685 6.9776 6.9776 7.0150 7.0150 7.5192 7.5192 7.6892 7.6892 7.8059 7.8059 7.8338 7.8338 7.9646 7.9646 11.5002 11.5002 11.6798 11.6798 11.9215 11.9215 12.0929 12.0929 12.1299 12.1299 12.3126 12.3126 12.3416 12.3416 12.3501 12.3501 12.4569 12.4569 12.5213 12.5213 12.5628 12.5628 12.9868 12.9868 13.0385 13.0385 13.0879 13.0879 13.3942 13.3942 13.5223 13.5223 13.5523 13.5523 13.5996 13.5996 13.7163 13.7163 13.7234 13.7234 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 0.8848 0.8848 0.4767 0.4767 0.3281 0.3281 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 k = 0.0000 0.4619-0.1633 ( 12962 PWs) bands (ev): -66.3157 -66.3157 -66.3151 -66.3151 -46.0075 -46.0075 -45.9748 -45.9748 -45.9623 -45.9623 -45.9623 -45.9623 -36.1235 -36.1235 -36.1224 -36.1224 -34.9265 -34.9265 -34.9256 -34.9256 -34.9248 -34.9248 -34.9239 -34.9239 -22.8353 -22.8353 -22.7696 -22.7696 -22.7392 -22.7392 -22.6638 -22.6638 -22.2141 -22.2141 -22.1574 -22.1574 -22.1173 -22.1173 -22.0931 -22.0931 -22.0341 -22.0341 -22.0180 -22.0180 -21.9726 -21.9726 -21.9228 -21.9228 -8.1755 -8.1755 -7.6616 -7.6616 -7.5404 -7.5404 -7.5294 -7.5294 -7.5240 -7.5240 -7.2694 -7.2694 -7.2647 -7.2647 -7.1756 -7.1756 4.3071 4.3071 5.0878 5.0878 5.1049 5.1049 5.1080 5.1080 5.2517 5.2517 5.5970 5.5970 5.5990 5.5990 5.7409 5.7409 5.7440 5.7440 6.3449 6.3449 6.4210 6.4210 6.4313 6.4313 6.4367 6.4367 6.5041 6.5041 6.5072 6.5072 6.5700 6.5700 6.9023 6.9023 6.9545 6.9545 6.9693 6.9693 7.4002 7.4002 7.4192 7.4192 7.9632 7.9632 7.9859 7.9859 7.9971 7.9971 11.7239 11.7239 11.7529 11.7529 11.7562 11.7562 12.0556 12.0556 12.0602 12.0602 12.2680 12.2680 12.2852 12.2852 12.4335 12.4335 12.4927 12.4927 12.5354 12.5354 12.6966 12.6966 12.7378 12.7378 13.1418 13.1418 13.3562 13.3562 13.3774 13.3774 13.4709 13.4709 13.5112 13.5112 13.5137 13.5137 13.5583 13.5583 13.7396 13.7396 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 0.9951 0.9951 0.9830 0.9830 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12988 PWs) bands (ev): -66.3170 -66.3170 -66.3157 -66.3157 -46.0066 -46.0066 -45.9757 -45.9757 -45.9623 -45.9623 -45.9623 -45.9623 -36.1235 -36.1235 -36.1224 -36.1224 -34.9265 -34.9265 -34.9258 -34.9258 -34.9246 -34.9246 -34.9240 -34.9240 -22.8275 -22.8275 -22.7719 -22.7719 -22.7425 -22.7425 -22.6628 -22.6628 -22.2077 -22.2077 -22.1547 -22.1547 -22.1334 -22.1334 -22.0973 -22.0973 -22.0307 -22.0307 -21.9936 -21.9936 -21.9766 -21.9766 -21.9395 -21.9395 -8.1734 -8.1734 -7.6641 -7.6641 -7.5419 -7.5419 -7.5257 -7.5257 -7.4628 -7.4628 -7.2825 -7.2825 -7.2713 -7.2713 -7.2199 -7.2199 4.2833 4.2833 5.0093 5.0093 5.1610 5.1610 5.1729 5.1729 5.2234 5.2234 5.5056 5.5056 5.5614 5.5614 5.7786 5.7786 5.8993 5.8993 6.1262 6.1262 6.3114 6.3114 6.4937 6.4937 6.4970 6.4970 6.5618 6.5618 6.6724 6.6724 6.8168 6.8168 6.8311 6.8311 6.8985 6.8985 7.0744 7.0744 7.1640 7.1640 7.7150 7.7150 7.7325 7.7325 7.8258 7.8258 8.0326 8.0326 11.5591 11.5591 11.8519 11.8519 11.8926 11.8926 12.0137 12.0137 12.1245 12.1245 12.2426 12.2426 12.3280 12.3280 12.4194 12.4194 12.4852 12.4852 12.5623 12.5623 12.5768 12.5768 12.6497 12.6497 13.0181 13.0181 13.2548 13.2548 13.4079 13.4079 13.5178 13.5178 13.5433 13.5433 13.5744 13.5744 13.6952 13.6952 13.7390 13.7390 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 0.9992 0.9992 0.7130 0.7130 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12971 PWs) bands (ev): -66.3168 -66.3168 -66.3148 -66.3148 -46.0001 -46.0001 -45.9823 -45.9823 -45.9623 -45.9623 -45.9623 -45.9623 -36.1233 -36.1233 -36.1226 -36.1226 -34.9261 -34.9261 -34.9261 -34.9261 -34.9243 -34.9243 -34.9243 -34.9243 -22.8044 -22.8044 -22.7777 -22.7777 -22.7250 -22.7250 -22.6756 -22.6756 -22.1907 -22.1907 -22.1772 -22.1772 -22.1125 -22.1125 -22.0917 -22.0917 -22.0393 -22.0393 -22.0148 -22.0148 -21.9669 -21.9669 -21.9669 -21.9669 -8.0459 -8.0459 -7.7398 -7.7398 -7.4773 -7.4773 -7.4752 -7.4752 -7.4137 -7.4137 -7.3516 -7.3516 -7.3255 -7.3255 -7.3229 -7.3229 4.4887 4.4887 4.9316 4.9316 5.1432 5.1432 5.3078 5.3078 5.3430 5.3430 5.3435 5.3435 5.6797 5.6797 6.0623 6.0623 6.1050 6.1050 6.1073 6.1073 6.1853 6.1853 6.4250 6.4250 6.4327 6.4327 6.4933 6.4933 6.5298 6.5298 6.7540 6.7540 6.8670 6.8670 6.8688 6.8688 7.0215 7.0215 7.1701 7.1701 7.3765 7.3765 7.3800 7.3800 8.0927 8.0927 8.0939 8.0939 11.6649 11.6649 11.8506 11.8506 11.9592 11.9592 12.0982 12.0982 12.1410 12.1410 12.1870 12.1870 12.2082 12.2082 12.2147 12.2147 12.5872 12.5872 12.5998 12.5998 12.6543 12.6543 12.7170 12.7170 12.7938 12.7938 13.2755 13.2755 13.3452 13.3452 13.5093 13.5093 13.5204 13.5204 13.6515 13.6515 13.7184 13.7184 13.7258 13.7258 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12948 PWs) bands (ev): -66.3151 -66.3151 -66.3146 -66.3146 -45.9939 -45.9939 -45.9884 -45.9884 -45.9623 -45.9623 -45.9623 -45.9623 -36.1230 -36.1230 -36.1229 -36.1229 -34.9264 -34.9264 -34.9256 -34.9256 -34.9248 -34.9248 -34.9240 -34.9240 -22.7966 -22.7966 -22.7761 -22.7761 -22.7062 -22.7062 -22.6937 -22.6937 -22.2113 -22.2113 -22.1506 -22.1506 -22.1037 -22.1037 -22.0871 -22.0871 -22.0497 -22.0497 -22.0180 -22.0180 -21.9936 -21.9936 -21.9581 -21.9581 -7.9037 -7.9037 -7.8184 -7.8184 -7.5062 -7.5062 -7.4973 -7.4973 -7.4082 -7.4082 -7.3912 -7.3912 -7.3253 -7.3253 -7.3069 -7.3069 4.7943 4.7943 4.8375 4.8375 5.1299 5.1299 5.2033 5.2033 5.4210 5.4210 5.6107 5.6107 5.8807 5.8807 5.9110 5.9110 5.9165 5.9165 5.9209 5.9209 6.2012 6.2012 6.3276 6.3276 6.3738 6.3738 6.4658 6.4658 6.5013 6.5013 6.5733 6.5733 6.8349 6.8349 7.0697 7.0697 7.0859 7.0859 7.2781 7.2781 7.2893 7.2893 7.4889 7.4889 7.8697 7.8697 8.0797 8.0797 11.7015 11.7015 11.8926 11.8926 11.9828 11.9828 12.0071 12.0071 12.0880 12.0880 12.1175 12.1175 12.2736 12.2736 12.3246 12.3246 12.5907 12.5907 12.6435 12.6435 12.6596 12.6596 12.8552 12.8552 12.9152 12.9152 12.9929 12.9929 13.4266 13.4266 13.4899 13.4899 13.5137 13.5137 13.5179 13.5179 13.7359 13.7359 13.7702 13.7702 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 0.9927 0.9927 0.7613 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12981 PWs) bands (ev): -66.3172 -66.3172 -66.3150 -66.3150 -46.0023 -46.0023 -45.9801 -45.9801 -45.9623 -45.9623 -45.9623 -45.9623 -36.1234 -36.1234 -36.1226 -36.1226 -34.9265 -34.9265 -34.9253 -34.9253 -34.9251 -34.9251 -34.9239 -34.9239 -22.8179 -22.8179 -22.7688 -22.7688 -22.7265 -22.7265 -22.6752 -22.6752 -22.2177 -22.2177 -22.1489 -22.1489 -22.1138 -22.1138 -22.0688 -22.0688 -22.0565 -22.0565 -22.0273 -22.0273 -21.9810 -21.9810 -21.9391 -21.9391 -8.0574 -8.0574 -7.6828 -7.6828 -7.5697 -7.5697 -7.5321 -7.5321 -7.4813 -7.4813 -7.3148 -7.3148 -7.2984 -7.2984 -7.2135 -7.2135 4.5343 4.5343 5.0087 5.0087 5.2267 5.2267 5.2726 5.2726 5.3457 5.3457 5.5112 5.5112 5.6093 5.6093 5.7455 5.7455 5.7562 5.7562 6.1395 6.1395 6.2300 6.2300 6.3184 6.3184 6.4388 6.4388 6.4474 6.4474 6.5964 6.5964 6.8327 6.8327 6.8348 6.8348 6.8467 6.8467 7.0534 7.0534 7.3885 7.3885 7.4339 7.4339 7.7457 7.7457 7.8178 7.8178 8.0099 8.0099 11.6723 11.6723 11.8846 11.8846 11.9807 11.9807 11.9965 11.9965 12.0445 12.0445 12.1729 12.1729 12.3302 12.3302 12.3545 12.3545 12.5128 12.5128 12.5354 12.5354 12.6149 12.6149 12.8287 12.8287 13.1375 13.1375 13.1709 13.1709 13.2918 13.2918 13.4562 13.4562 13.5409 13.5409 13.5552 13.5552 13.6845 13.6845 13.7499 13.7499 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 0.6782 0.6782 0.2618 0.2618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12988 PWs) bands (ev): -66.3170 -66.3170 -66.3157 -66.3157 -46.0066 -46.0066 -45.9757 -45.9757 -45.9623 -45.9623 -45.9623 -45.9623 -36.1235 -36.1235 -36.1224 -36.1224 -34.9265 -34.9265 -34.9258 -34.9258 -34.9246 -34.9246 -34.9240 -34.9240 -22.8275 -22.8275 -22.7719 -22.7719 -22.7425 -22.7425 -22.6628 -22.6628 -22.2077 -22.2077 -22.1547 -22.1547 -22.1334 -22.1334 -22.0973 -22.0973 -22.0307 -22.0307 -21.9936 -21.9936 -21.9766 -21.9766 -21.9395 -21.9395 -8.1734 -8.1734 -7.6641 -7.6641 -7.5420 -7.5420 -7.5257 -7.5257 -7.4629 -7.4629 -7.2825 -7.2825 -7.2713 -7.2713 -7.2200 -7.2200 4.2833 4.2833 5.0093 5.0093 5.1609 5.1609 5.1729 5.1729 5.2234 5.2234 5.5056 5.5056 5.5614 5.5614 5.7786 5.7786 5.8993 5.8993 6.1262 6.1262 6.3114 6.3114 6.4936 6.4936 6.4969 6.4969 6.5618 6.5618 6.6724 6.6724 6.8168 6.8168 6.8311 6.8311 6.8985 6.8985 7.0743 7.0743 7.1641 7.1641 7.7150 7.7150 7.7325 7.7325 7.8259 7.8259 8.0326 8.0326 11.5591 11.5591 11.8519 11.8519 11.8926 11.8926 12.0137 12.0137 12.1245 12.1245 12.2426 12.2426 12.3280 12.3280 12.4194 12.4194 12.4852 12.4852 12.5623 12.5623 12.5768 12.5768 12.6497 12.6497 13.0181 13.0181 13.2548 13.2548 13.4079 13.4079 13.5178 13.5178 13.5433 13.5433 13.5744 13.5744 13.6952 13.6952 13.7389 13.7389 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 0.9992 0.9992 0.7130 0.7130 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12948 PWs) bands (ev): -66.3148 -66.3148 -66.3147 -66.3147 -46.0100 -46.0100 -45.9723 -45.9723 -45.9623 -45.9623 -45.9623 -45.9623 -36.1236 -36.1236 -36.1223 -36.1223 -34.9265 -34.9265 -34.9258 -34.9258 -34.9246 -34.9246 -34.9240 -34.9240 -22.8400 -22.8400 -22.7714 -22.7714 -22.7526 -22.7526 -22.6566 -22.6566 -22.2078 -22.2078 -22.1488 -22.1488 -22.1468 -22.1468 -22.1072 -22.1072 -22.0167 -22.0167 -21.9859 -21.9859 -21.9698 -21.9698 -21.9313 -21.9313 -8.2491 -8.2491 -7.6454 -7.6454 -7.5730 -7.5730 -7.5497 -7.5497 -7.4283 -7.4283 -7.2581 -7.2581 -7.2440 -7.2440 -7.1862 -7.1862 4.1432 4.1432 4.9860 4.9860 5.0036 5.0036 5.1005 5.1005 5.2504 5.2504 5.5406 5.5406 5.6544 5.6544 5.7513 5.7513 5.7763 5.7763 6.3153 6.3153 6.3302 6.3302 6.3941 6.3941 6.4541 6.4541 6.6458 6.6458 6.6588 6.6588 6.7313 6.7313 6.9685 6.9685 6.9776 6.9776 7.0150 7.0150 7.5191 7.5191 7.6893 7.6893 7.8059 7.8059 7.8338 7.8338 7.9646 7.9646 11.5002 11.5002 11.6798 11.6798 11.9215 11.9215 12.0929 12.0929 12.1298 12.1298 12.3126 12.3126 12.3416 12.3416 12.3501 12.3501 12.4569 12.4569 12.5213 12.5213 12.5628 12.5628 12.9868 12.9868 13.0385 13.0385 13.0879 13.0879 13.3942 13.3942 13.5223 13.5223 13.5523 13.5523 13.5996 13.5996 13.7163 13.7163 13.7234 13.7234 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 0.8848 0.8848 0.4768 0.4768 0.3281 0.3281 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 k = 0.2000 0.3464-0.7348 ( 12966 PWs) bands (ev): -66.3157 -66.3157 -66.3153 -66.3153 -45.9984 -45.9984 -45.9840 -45.9840 -45.9623 -45.9623 -45.9623 -45.9623 -36.1232 -36.1232 -36.1227 -36.1227 -34.9265 -34.9265 -34.9255 -34.9255 -34.9249 -34.9249 -34.9240 -34.9240 -22.8047 -22.8047 -22.7722 -22.7722 -22.7199 -22.7199 -22.6819 -22.6819 -22.2162 -22.2162 -22.1366 -22.1366 -22.1252 -22.1252 -22.0766 -22.0766 -22.0543 -22.0543 -22.0077 -22.0077 -21.9939 -21.9939 -21.9543 -21.9543 -7.9894 -7.9894 -7.7300 -7.7300 -7.5320 -7.5320 -7.5276 -7.5276 -7.4546 -7.4546 -7.3431 -7.3431 -7.3162 -7.3162 -7.2615 -7.2615 4.6283 4.6283 5.0383 5.0383 5.0996 5.0996 5.2782 5.2782 5.4313 5.4313 5.5441 5.5441 5.6490 5.6490 5.7851 5.7851 5.8117 5.8117 6.1144 6.1144 6.1553 6.1553 6.3496 6.3496 6.4050 6.4050 6.4260 6.4260 6.6787 6.6787 6.7013 6.7013 6.7720 6.7720 6.9736 6.9736 7.0780 7.0780 7.2569 7.2569 7.4689 7.4689 7.7729 7.7729 7.7857 7.7857 7.8778 7.8778 11.7214 11.7214 11.8655 11.8655 11.8681 11.8681 12.0932 12.0932 12.1107 12.1107 12.1668 12.1668 12.2310 12.2310 12.3586 12.3586 12.5432 12.5432 12.6349 12.6349 12.6897 12.6897 12.8178 12.8178 12.8867 12.8867 13.1220 13.1220 13.3608 13.3608 13.4949 13.4949 13.5067 13.5067 13.5639 13.5639 13.6855 13.6855 13.6986 13.6986 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 0.9997 0.9997 0.2072 0.2072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12981 PWs) bands (ev): -66.3172 -66.3172 -66.3150 -66.3150 -46.0023 -46.0023 -45.9801 -45.9801 -45.9623 -45.9623 -45.9623 -45.9623 -36.1234 -36.1234 -36.1226 -36.1226 -34.9265 -34.9265 -34.9253 -34.9253 -34.9251 -34.9251 -34.9239 -34.9239 -22.8179 -22.8179 -22.7688 -22.7688 -22.7265 -22.7265 -22.6752 -22.6752 -22.2177 -22.2177 -22.1489 -22.1489 -22.1138 -22.1138 -22.0688 -22.0688 -22.0565 -22.0565 -22.0273 -22.0273 -21.9810 -21.9810 -21.9391 -21.9391 -8.0574 -8.0574 -7.6828 -7.6828 -7.5697 -7.5697 -7.5322 -7.5322 -7.4813 -7.4813 -7.3148 -7.3148 -7.2984 -7.2984 -7.2135 -7.2135 4.5343 4.5343 5.0087 5.0087 5.2267 5.2267 5.2725 5.2725 5.3457 5.3457 5.5112 5.5112 5.6093 5.6093 5.7455 5.7455 5.7563 5.7563 6.1395 6.1395 6.2299 6.2299 6.3184 6.3184 6.4388 6.4388 6.4474 6.4474 6.5964 6.5964 6.8327 6.8327 6.8348 6.8348 6.8467 6.8467 7.0534 7.0534 7.3885 7.3885 7.4339 7.4339 7.7457 7.7457 7.8178 7.8178 8.0098 8.0098 11.6723 11.6723 11.8846 11.8846 11.9807 11.9807 11.9965 11.9965 12.0445 12.0445 12.1729 12.1729 12.3302 12.3302 12.3545 12.3545 12.5128 12.5128 12.5354 12.5354 12.6149 12.6149 12.8287 12.8287 13.1375 13.1375 13.1709 13.1709 13.2918 13.2918 13.4562 13.4562 13.5409 13.5409 13.5552 13.5552 13.6845 13.6845 13.7499 13.7499 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 0.6782 0.6782 0.2618 0.2618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12966 PWs) bands (ev): -66.3157 -66.3157 -66.3153 -66.3153 -45.9984 -45.9984 -45.9840 -45.9840 -45.9623 -45.9623 -45.9623 -45.9623 -36.1232 -36.1232 -36.1227 -36.1227 -34.9265 -34.9265 -34.9255 -34.9255 -34.9249 -34.9249 -34.9240 -34.9240 -22.8047 -22.8047 -22.7722 -22.7722 -22.7199 -22.7199 -22.6819 -22.6819 -22.2162 -22.2162 -22.1366 -22.1366 -22.1252 -22.1252 -22.0766 -22.0766 -22.0543 -22.0543 -22.0077 -22.0077 -21.9939 -21.9939 -21.9543 -21.9543 -7.9894 -7.9894 -7.7299 -7.7299 -7.5320 -7.5320 -7.5276 -7.5276 -7.4545 -7.4545 -7.3431 -7.3431 -7.3162 -7.3162 -7.2616 -7.2616 4.6284 4.6284 5.0384 5.0384 5.0996 5.0996 5.2782 5.2782 5.4313 5.4313 5.5441 5.5441 5.6490 5.6490 5.7851 5.7851 5.8117 5.8117 6.1144 6.1144 6.1553 6.1553 6.3496 6.3496 6.4050 6.4050 6.4260 6.4260 6.6787 6.6787 6.7012 6.7012 6.7720 6.7720 6.9736 6.9736 7.0780 7.0780 7.2569 7.2569 7.4689 7.4689 7.7729 7.7729 7.7857 7.7857 7.8778 7.8778 11.7214 11.7214 11.8655 11.8655 11.8681 11.8681 12.0932 12.0932 12.1107 12.1107 12.1668 12.1668 12.2310 12.2310 12.3586 12.3586 12.5432 12.5432 12.6349 12.6349 12.6898 12.6898 12.8178 12.8178 12.8867 12.8867 13.1220 13.1220 13.3608 13.3608 13.4949 13.4949 13.5067 13.5067 13.5639 13.5639 13.6855 13.6855 13.6986 13.6986 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 0.9997 0.9997 0.2072 0.2072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12948 PWs) bands (ev): -66.3151 -66.3151 -66.3146 -66.3146 -45.9939 -45.9939 -45.9884 -45.9884 -45.9623 -45.9623 -45.9623 -45.9623 -36.1230 -36.1230 -36.1229 -36.1229 -34.9264 -34.9264 -34.9256 -34.9256 -34.9248 -34.9248 -34.9240 -34.9240 -22.7966 -22.7966 -22.7761 -22.7761 -22.7062 -22.7062 -22.6937 -22.6937 -22.2113 -22.2113 -22.1506 -22.1506 -22.1037 -22.1037 -22.0871 -22.0871 -22.0497 -22.0497 -22.0180 -22.0180 -21.9936 -21.9936 -21.9581 -21.9581 -7.9037 -7.9037 -7.8183 -7.8183 -7.5062 -7.5062 -7.4973 -7.4973 -7.4082 -7.4082 -7.3911 -7.3911 -7.3253 -7.3253 -7.3069 -7.3069 4.7943 4.7943 4.8375 4.8375 5.1299 5.1299 5.2032 5.2032 5.4210 5.4210 5.6107 5.6107 5.8807 5.8807 5.9110 5.9110 5.9165 5.9165 5.9209 5.9209 6.2012 6.2012 6.3276 6.3276 6.3738 6.3738 6.4658 6.4658 6.5013 6.5013 6.5733 6.5733 6.8348 6.8348 7.0697 7.0697 7.0859 7.0859 7.2780 7.2780 7.2893 7.2893 7.4889 7.4889 7.8697 7.8697 8.0797 8.0797 11.7015 11.7015 11.8926 11.8926 11.9828 11.9828 12.0071 12.0071 12.0880 12.0880 12.1175 12.1175 12.2736 12.2736 12.3246 12.3246 12.5907 12.5907 12.6435 12.6435 12.6596 12.6596 12.8552 12.8552 12.9152 12.9152 12.9928 12.9928 13.4266 13.4266 13.4899 13.4899 13.5137 13.5137 13.5179 13.5179 13.7360 13.7360 13.7701 13.7701 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 0.9927 0.9927 0.7613 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.3404 ev ! total energy = -1131.48720086 Ry Harris-Foulkes estimate = -1131.48720086 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.55907992 Ry hartree contribution = 293.15296551 Ry xc contribution = -162.47597140 Ry ewald contribution = -792.60350854 Ry smearing contrib. (-TS) = -0.00160651 Ry convergence has been achieved in 25 iterations Writing output data file Ti2MnO4.save init_run : 4.43s CPU 4.56s WALL ( 1 calls) electrons : 420.65s CPU 431.99s WALL ( 1 calls) Called by init_run: wfcinit : 4.25s CPU 4.35s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 370.46s CPU 381.35s WALL ( 25 calls) sum_band : 48.11s CPU 48.54s WALL ( 25 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 26 calls) v_h : 0.01s CPU 0.01s WALL ( 26 calls) v_xc : 0.16s CPU 0.16s WALL ( 26 calls) newd : 1.59s CPU 1.60s WALL ( 26 calls) mix_rho : 0.21s CPU 0.21s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.98s CPU 1.07s WALL ( 969 calls) cegterg : 356.84s CPU 367.22s WALL ( 475 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.66s WALL ( 475 calls) addusdens : 0.19s CPU 0.18s WALL ( 25 calls) Called by *egterg: h_psi : 217.23s CPU 219.22s WALL ( 2071 calls) s_psi : 13.34s CPU 13.38s WALL ( 2071 calls) g_psi : 0.49s CPU 0.50s WALL ( 1577 calls) cdiaghg : 78.60s CPU 79.84s WALL ( 2052 calls) cegterg:over : 17.79s CPU 17.79s WALL ( 1577 calls) cegterg:upda : 15.83s CPU 15.82s WALL ( 1577 calls) cegterg:last : 6.96s CPU 6.92s WALL ( 494 calls) cdiaghg:chol : 4.95s CPU 5.09s WALL ( 2052 calls) cdiaghg:inve : 3.96s CPU 3.89s WALL ( 2052 calls) cdiaghg:para : 6.97s CPU 7.25s WALL ( 4104 calls) Called by h_psi: h_psi:vloc : 177.50s CPU 179.12s WALL ( 2071 calls) h_psi:vnl : 38.58s CPU 38.93s WALL ( 2071 calls) add_vuspsi : 19.30s CPU 19.76s WALL ( 2071 calls) General routines calbec : 26.83s CPU 26.67s WALL ( 2546 calls) fft : 0.29s CPU 0.31s WALL ( 790 calls) ffts : 0.08s CPU 0.08s WALL ( 204 calls) fftw : 200.66s CPU 202.42s WALL ( 874244 calls) interpolate : 0.18s CPU 0.17s WALL ( 204 calls) Parallel routines fft_scatter : 61.54s CPU 61.45s WALL ( 875238 calls) PWSCF : 7m10.87s CPU 7m23.99s WALL This run was terminated on: 20:48: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=