Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 1:46: 3 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 39 11 5234 1326 197 Max 99 40 12 5238 1348 199 Sum 7085 2853 799 376973 96261 14285 bravais-lattice index = 14 lattice parameter (alat) = 15.4102 a.u. unit-cell volume = 2283.7403 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 15.410231 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.574254 celldm(5)= 0.574254 celldm(6)= 0.574254 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.574254 0.818677 0.000000 ) a(3) = ( 0.574254 0.298636 0.762266 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.701441 -0.478545 ) b(2) = ( 0.000000 1.221482 -0.478545 ) b(3) = ( 0.000000 0.000000 1.311878 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 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 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Bi 15.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3279695), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6559391), wk = 0.0156250 k( 4) = ( 0.0000000 0.3053706 -0.1196362), wk = 0.0312500 k( 5) = ( 0.0000000 0.3053706 0.2083333), wk = 0.0312500 k( 6) = ( 0.0000000 0.3053706 -0.7755753), wk = 0.0312500 k( 7) = ( 0.0000000 0.3053706 -0.4476057), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6107412 0.2392724), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6107412 0.5672419), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6107412 -0.4166667), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1753602 -0.1196362), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1753602 0.2083333), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1753602 -0.7755753), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1753602 -0.4476057), wk = 0.0312500 k( 15) = ( 0.2500000 0.1300104 -0.2392724), wk = 0.0312500 k( 16) = ( 0.2500000 0.1300104 0.0886971), wk = 0.0312500 k( 17) = ( 0.2500000 0.1300104 -0.8952115), wk = 0.0312500 k( 18) = ( 0.2500000 0.1300104 -0.5672419), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7861014 0.1196362), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7861014 0.4476057), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7861014 -0.5363029), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7861014 -0.2083333), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4807308 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4807308 0.3279695), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4807308 -0.6559391), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4807308 -0.3279695), wk = 0.0312500 k( 27) = ( -0.5000000 0.3507204 0.2392724), wk = 0.0156250 k( 28) = ( -0.5000000 0.3507204 0.5672419), wk = 0.0312500 k( 29) = ( -0.5000000 0.3507204 -0.4166667), wk = 0.0156250 k( 30) = ( -0.5000000 0.6560910 0.1196362), wk = 0.0312500 k( 31) = ( -0.5000000 0.6560910 0.4476057), wk = 0.0312500 k( 32) = ( -0.5000000 0.6560910 -0.5363029), wk = 0.0312500 k( 33) = ( -0.5000000 0.6560910 -0.2083333), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2600208 0.4785448), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2600208 0.8065143), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2600208 -0.1773943), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 376973 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 96261 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 346, 86) NL pseudopotentials 0.72 Mb ( 173, 272) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5235) G-vector shells 0.04 Mb ( 4612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 346, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 71.99781, renormalised to 72.00000 Starting wfc are 84 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 7.8 secs per-process dynamical memory: 65.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 34.3 secs total energy = -509.94795535 Ry Harris-Foulkes estimate = -510.23198363 Ry estimated scf accuracy < 0.36863592 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 3.8 total cpu time spent up to now is 51.4 secs total energy = -509.96147166 Ry Harris-Foulkes estimate = -510.34027066 Ry estimated scf accuracy < 0.88795113 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 2.1 total cpu time spent up to now is 65.9 secs total energy = -510.13699402 Ry Harris-Foulkes estimate = -510.14045757 Ry estimated scf accuracy < 0.00882970 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.5 total cpu time spent up to now is 84.1 secs total energy = -510.13916370 Ry Harris-Foulkes estimate = -510.13939345 Ry estimated scf accuracy < 0.00067940 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-07, avg # of iterations = 4.0 total cpu time spent up to now is 100.4 secs total energy = -510.13929355 Ry Harris-Foulkes estimate = -510.13929957 Ry estimated scf accuracy < 0.00002046 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-08, avg # of iterations = 2.1 total cpu time spent up to now is 116.5 secs total energy = -510.13929974 Ry Harris-Foulkes estimate = -510.13930023 Ry estimated scf accuracy < 0.00000172 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 131.6 secs total energy = -510.13930015 Ry Harris-Foulkes estimate = -510.13930016 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.4 total cpu time spent up to now is 147.3 secs total energy = -510.13930018 Ry Harris-Foulkes estimate = -510.13930019 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 162.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12101 PWs) bands (ev): -20.4149 -20.4149 -20.4125 -20.4125 -20.4117 -20.4117 -20.4111 -20.4111 -17.4391 -17.4391 -17.4389 -17.4389 -17.4360 -17.4360 -17.4336 -17.4336 -17.4242 -17.4242 -17.4199 -17.4199 -9.1672 -9.1672 -7.9223 -7.9223 -7.8329 -7.8329 -7.8118 -7.8118 -7.7259 -7.7259 -7.7194 -7.7194 -6.4959 -6.4959 -5.3837 -5.3837 -0.2609 -0.2609 0.0231 0.0231 0.1581 0.1581 0.5267 0.5267 0.6681 0.6681 1.1026 1.1026 1.4177 1.4177 2.3862 2.3862 2.4859 2.4859 2.5191 2.5191 2.5731 2.5731 2.6575 2.6575 2.7297 2.7297 3.1988 3.1988 3.2481 3.2481 3.3490 3.3490 3.4306 3.4306 3.5727 3.5727 4.9541 4.9541 5.9031 5.9031 6.5121 6.5121 6.7508 6.7508 7.0091 7.0091 7.4143 7.4143 9.4183 9.4183 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 0.0000 0.0000 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 0.3280 ( 12058 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4116 -20.4116 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -9.0406 -9.0406 -8.1229 -8.1229 -7.8861 -7.8861 -7.8396 -7.8396 -7.7632 -7.7632 -7.7238 -7.7238 -6.2381 -6.2381 -5.4291 -5.4291 -0.2523 -0.2523 0.0439 0.0439 0.2686 0.2686 0.4995 0.4995 0.8873 0.8873 1.2004 1.2004 1.6512 1.6512 1.9887 1.9887 2.1800 2.1800 2.3560 2.3560 2.5331 2.5331 2.6702 2.6702 2.8293 2.8293 2.9934 2.9934 3.1404 3.1404 3.2953 3.2953 3.4852 3.4852 3.6267 3.6267 5.1772 5.1772 5.8388 5.8388 6.6447 6.6447 6.7960 6.7960 7.0792 7.0792 7.4257 7.4257 9.8359 9.8359 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 0.0000 0.0000 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 0.0000-0.6559 ( 12008 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7975 -8.7975 -8.4827 -8.4827 -7.8777 -7.8777 -7.8380 -7.8380 -7.7885 -7.7885 -7.7519 -7.7519 -5.9582 -5.9582 -5.5318 -5.5318 -0.3276 -0.3276 0.1916 0.1916 0.4839 0.4839 0.4944 0.4944 0.8647 0.8647 1.3673 1.3673 1.6440 1.6440 1.8570 1.8570 2.2107 2.2107 2.3724 2.3724 2.4125 2.4125 2.5703 2.5703 2.8515 2.8515 2.8575 2.8575 3.0574 3.0574 3.2126 3.2126 3.3675 3.3675 3.4687 3.4687 5.4884 5.4884 5.7312 5.7312 6.8265 6.8265 6.8326 6.8326 7.2103 7.2103 7.2860 7.2860 9.5162 9.8156 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 0.0000 0.0000 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 0.3054-0.1196 ( 12058 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4116 -20.4116 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -9.0406 -9.0406 -8.1229 -8.1229 -7.8861 -7.8861 -7.8396 -7.8396 -7.7632 -7.7632 -7.7238 -7.7238 -6.2381 -6.2381 -5.4291 -5.4291 -0.2523 -0.2523 0.0439 0.0439 0.2686 0.2686 0.4995 0.4995 0.8873 0.8873 1.2004 1.2004 1.6512 1.6512 1.9887 1.9887 2.1800 2.1800 2.3560 2.3560 2.5331 2.5331 2.6702 2.6702 2.8293 2.8293 2.9934 2.9934 3.1404 3.1404 3.2953 3.2953 3.4852 3.4852 3.6267 3.6267 5.1772 5.1772 5.8388 5.8388 6.6447 6.6447 6.7960 6.7960 7.0792 7.0792 7.4257 7.4257 9.8359 9.8359 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 0.0000 0.0000 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 0.3054 0.2083 ( 12047 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4116 -20.4116 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -9.0212 -9.0212 -8.0800 -8.0800 -7.9337 -7.9337 -7.8869 -7.8869 -7.7763 -7.7763 -7.7130 -7.7130 -6.2243 -6.2243 -5.3959 -5.3959 -0.1559 -0.1559 0.0799 0.0799 0.2360 0.2360 0.5078 0.5078 0.9035 0.9035 1.1223 1.1223 1.6838 1.6838 1.9378 1.9378 2.1610 2.1610 2.3342 2.3342 2.4545 2.4545 2.5959 2.5959 2.8409 2.8409 3.0231 3.0231 3.1135 3.1135 3.3024 3.3024 3.4514 3.4514 3.6149 3.6149 5.1849 5.1849 5.8831 5.8831 6.6946 6.6946 6.8335 6.8335 7.1472 7.1472 7.4621 7.4621 9.4914 9.4914 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 0.0000 0.0000 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 0.3054-0.7756 ( 12032 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7905 -8.7905 -8.4072 -8.4072 -7.9809 -7.9809 -7.8716 -7.8716 -7.8291 -7.8291 -7.7025 -7.7025 -5.8996 -5.8996 -5.5328 -5.5328 -0.1460 -0.1460 0.0367 0.0367 0.4317 0.4317 0.6076 0.6076 0.9559 0.9559 1.2796 1.2796 1.5831 1.5831 1.8554 1.8554 2.0179 2.0179 2.3070 2.3070 2.4552 2.4552 2.6171 2.6171 2.8460 2.8460 2.9316 2.9316 3.0473 3.0473 3.2053 3.2053 3.3228 3.3228 3.4432 3.4432 5.5644 5.5644 5.6555 5.6555 6.8156 6.8156 6.9912 6.9912 7.2174 7.2174 7.3573 7.3573 9.1408 9.1408 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 0.0000 0.0000 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 0.3054-0.4476 ( 12047 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.8304 -8.8304 -8.3951 -8.3951 -7.9643 -7.9643 -7.8225 -7.8225 -7.8098 -7.8098 -7.7268 -7.7268 -5.9102 -5.9102 -5.5684 -5.5684 -0.1392 -0.1392 0.0689 0.0689 0.2942 0.2942 0.6188 0.6188 0.8433 0.8433 1.2697 1.2697 1.6868 1.6868 1.8727 1.8727 2.1541 2.1541 2.3039 2.3039 2.4671 2.4671 2.6187 2.6187 2.7591 2.7591 2.9320 2.9320 3.1226 3.1226 3.2422 3.2422 3.4206 3.4206 3.5461 3.5461 5.3487 5.3487 5.7529 5.7529 6.6636 6.6636 7.0016 7.0016 7.1513 7.1513 7.3279 7.3279 9.3479 9.3479 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 0.0000 0.0000 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 = 0.0000-0.6107 0.2393 ( 12008 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7975 -8.7975 -8.4827 -8.4827 -7.8777 -7.8777 -7.8380 -7.8380 -7.7886 -7.7886 -7.7518 -7.7518 -5.9582 -5.9582 -5.5318 -5.5318 -0.3276 -0.3276 0.1916 0.1916 0.4839 0.4839 0.4944 0.4944 0.8646 0.8646 1.3673 1.3673 1.6440 1.6440 1.8570 1.8570 2.2106 2.2106 2.3724 2.3724 2.4125 2.4125 2.5703 2.5703 2.8515 2.8515 2.8575 2.8575 3.0574 3.0574 3.2126 3.2126 3.3675 3.3675 3.4687 3.4687 5.4884 5.4884 5.7312 5.7312 6.8265 6.8265 6.8327 6.8327 7.2103 7.2103 7.2860 7.2860 9.5162 9.5162 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 0.0000 0.0000 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 = 0.0000-0.6107 0.5672 ( 12032 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7855 -8.7855 -8.4206 -8.4206 -7.9729 -7.9729 -7.8970 -7.8970 -7.8056 -7.8056 -7.6946 -7.6946 -5.9246 -5.9246 -5.5146 -5.5146 -0.0345 -0.0345 0.1394 0.1394 0.2764 0.2764 0.5389 0.5389 0.8674 0.8674 1.2939 1.2939 1.5697 1.5697 1.7751 1.7751 2.1702 2.1702 2.3240 2.3240 2.4694 2.4694 2.5805 2.5805 2.7934 2.7934 2.9423 2.9423 3.0001 3.0001 3.2627 3.2627 3.4132 3.4132 3.5201 3.5201 5.3760 5.3760 5.7634 5.7634 6.7126 6.7126 7.0254 7.0254 7.1172 7.1172 7.5005 7.5005 9.2570 9.2571 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 0.0000 0.0000 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 = 0.0000-0.6107-0.4167 ( 12026 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7544 -8.7544 -8.4094 -8.4094 -7.9599 -7.9599 -7.9497 -7.9497 -7.8325 -7.8325 -7.7104 -7.7104 -5.8949 -5.8949 -5.4916 -5.4916 -0.0351 -0.0351 0.2878 0.2878 0.3137 0.3137 0.5913 0.5913 0.8480 0.8480 1.2331 1.2331 1.5430 1.5430 1.5814 1.5814 2.1270 2.1270 2.1997 2.1997 2.5197 2.5197 2.5544 2.5544 2.7924 2.7924 2.8856 2.8856 3.1007 3.1007 3.1914 3.1914 3.4776 3.4776 3.5415 3.5415 5.4350 5.4350 5.6284 5.6284 6.8958 6.8958 6.9520 6.9520 7.3540 7.3540 7.5235 7.5235 8.8120 8.8120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1754-0.1196 ( 12058 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4116 -20.4116 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -9.0406 -9.0406 -8.1229 -8.1229 -7.8861 -7.8861 -7.8396 -7.8396 -7.7632 -7.7632 -7.7238 -7.7238 -6.2381 -6.2381 -5.4291 -5.4291 -0.2523 -0.2523 0.0439 0.0439 0.2687 0.2687 0.4995 0.4995 0.8873 0.8873 1.2004 1.2004 1.6512 1.6512 1.9887 1.9887 2.1800 2.1800 2.3560 2.3560 2.5331 2.5331 2.6702 2.6702 2.8293 2.8293 2.9934 2.9934 3.1404 3.1404 3.2953 3.2953 3.4852 3.4852 3.6267 3.6267 5.1772 5.1772 5.8388 5.8388 6.6447 6.6447 6.7960 6.7960 7.0792 7.0792 7.4257 7.4257 9.8359 9.8359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1754 0.2083 ( 12047 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4116 -20.4116 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -9.0212 -9.0212 -8.0800 -8.0800 -7.9337 -7.9337 -7.8869 -7.8869 -7.7763 -7.7763 -7.7130 -7.7130 -6.2243 -6.2243 -5.3959 -5.3959 -0.1559 -0.1559 0.0799 0.0799 0.2360 0.2360 0.5078 0.5078 0.9035 0.9035 1.1223 1.1223 1.6838 1.6838 1.9378 1.9378 2.1610 2.1610 2.3342 2.3342 2.4545 2.4545 2.5959 2.5959 2.8409 2.8409 3.0231 3.0231 3.1135 3.1135 3.3024 3.3024 3.4514 3.4514 3.6150 3.6150 5.1849 5.1849 5.8831 5.8831 6.6946 6.6946 6.8335 6.8335 7.1472 7.1472 7.4621 7.4621 9.4914 9.4914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1754-0.7756 ( 12032 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7855 -8.7855 -8.4206 -8.4206 -7.9729 -7.9729 -7.8970 -7.8970 -7.8056 -7.8056 -7.6946 -7.6946 -5.9246 -5.9246 -5.5146 -5.5146 -0.0345 -0.0345 0.1394 0.1394 0.2764 0.2764 0.5389 0.5389 0.8674 0.8674 1.2939 1.2939 1.5697 1.5697 1.7751 1.7751 2.1702 2.1702 2.3240 2.3240 2.4694 2.4694 2.5804 2.5804 2.7934 2.7934 2.9423 2.9423 3.0001 3.0001 3.2627 3.2627 3.4132 3.4132 3.5201 3.5201 5.3760 5.3760 5.7634 5.7634 6.7126 6.7126 7.0254 7.0254 7.1172 7.1172 7.5005 7.5005 9.2570 9.2570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1754-0.4476 ( 12047 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.8304 -8.8304 -8.3951 -8.3951 -7.9643 -7.9643 -7.8225 -7.8225 -7.8098 -7.8098 -7.7268 -7.7268 -5.9102 -5.9102 -5.5684 -5.5684 -0.1392 -0.1392 0.0689 0.0689 0.2942 0.2942 0.6188 0.6188 0.8434 0.8434 1.2697 1.2697 1.6869 1.6869 1.8727 1.8727 2.1541 2.1541 2.3039 2.3039 2.4671 2.4671 2.6187 2.6187 2.7591 2.7591 2.9320 2.9320 3.1226 3.1226 3.2422 3.2422 3.4206 3.4206 3.5461 3.5461 5.3487 5.3487 5.7529 5.7529 6.6636 6.6636 7.0015 7.0015 7.1513 7.1513 7.3279 7.3279 9.3481 9.3481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1300-0.2393 ( 12047 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4116 -20.4116 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -9.0212 -9.0212 -8.0800 -8.0800 -7.9337 -7.9337 -7.8869 -7.8869 -7.7763 -7.7763 -7.7130 -7.7130 -6.2243 -6.2243 -5.3959 -5.3959 -0.1559 -0.1559 0.0799 0.0799 0.2360 0.2360 0.5078 0.5078 0.9035 0.9035 1.1223 1.1223 1.6838 1.6838 1.9378 1.9378 2.1610 2.1610 2.3342 2.3342 2.4545 2.4545 2.5959 2.5959 2.8409 2.8409 3.0231 3.0231 3.1135 3.1135 3.3024 3.3024 3.4514 3.4514 3.6149 3.6149 5.1849 5.1849 5.8831 5.8831 6.6946 6.6946 6.8335 6.8335 7.1472 7.1472 7.4622 7.4622 9.4914 9.4914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1300 0.0887 ( 12055 PWs) bands (ev): -20.4149 -20.4149 -20.4125 -20.4125 -20.4117 -20.4117 -20.4111 -20.4111 -17.4391 -17.4391 -17.4389 -17.4389 -17.4360 -17.4360 -17.4336 -17.4336 -17.4242 -17.4242 -17.4199 -17.4199 -9.1094 -9.1094 -8.0482 -8.0482 -7.8326 -7.8326 -7.8116 -7.8116 -7.7285 -7.7285 -7.7217 -7.7217 -6.4990 -6.4990 -5.2718 -5.2718 -0.2071 -0.2071 0.0904 0.0904 0.2130 0.2130 0.5770 0.5770 0.8185 0.8185 1.0918 1.0918 1.6481 1.6481 2.0178 2.0178 2.0429 2.0429 2.2995 2.2995 2.5502 2.5502 2.6657 2.6657 2.7268 2.7268 2.9533 2.9533 3.2657 3.2657 3.3556 3.3556 3.4589 3.4589 3.6483 3.6483 4.9557 4.9557 6.1347 6.1347 6.4812 6.4812 6.6727 6.6727 7.3725 7.3725 7.6084 7.6084 9.5314 9.5314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1300-0.8952 ( 12014 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4115 -20.4115 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -8.9627 -8.9627 -8.1601 -8.1601 -8.0206 -8.0206 -7.8627 -7.8627 -7.7530 -7.7530 -7.6928 -7.6928 -6.2402 -6.2402 -5.3132 -5.3132 -0.2018 -0.2018 0.1310 0.1310 0.3068 0.3068 0.5839 0.5839 0.9690 0.9690 1.3137 1.3137 1.6247 1.6247 1.9034 1.9034 2.0599 2.0599 2.1655 2.1655 2.4463 2.4463 2.5874 2.5874 2.7098 2.7098 2.9112 2.9112 3.0706 3.0706 3.2080 3.2080 3.3112 3.3112 3.5558 3.5558 5.3435 5.3435 6.0332 6.0332 6.7553 6.7553 6.9385 6.9385 7.2724 7.2724 7.4965 7.4965 9.7520 9.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1300-0.5672 ( 12040 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7797 -8.7797 -8.4388 -8.4388 -7.9315 -7.9315 -7.9241 -7.9241 -7.7735 -7.7735 -7.7283 -7.7283 -5.9282 -5.9282 -5.5105 -5.5105 -0.1967 -0.1967 0.2566 0.2566 0.3913 0.3913 0.5079 0.5079 0.8572 0.8572 1.2804 1.2804 1.5926 1.5926 1.9365 1.9365 2.0965 2.0965 2.2415 2.2415 2.4348 2.4348 2.5499 2.5499 2.7662 2.7662 2.9704 2.9704 3.0757 3.0757 3.2002 3.2002 3.3685 3.3685 3.4782 3.4782 5.4974 5.4974 5.7137 5.7137 6.9027 6.9027 7.0593 7.0593 7.1331 7.1331 7.2966 7.2966 9.0851 9.0852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7861 0.1196 ( 12032 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7905 -8.7905 -8.4072 -8.4072 -7.9809 -7.9809 -7.8716 -7.8716 -7.8291 -7.8291 -7.7025 -7.7025 -5.8995 -5.8995 -5.5328 -5.5328 -0.1460 -0.1460 0.0367 0.0367 0.4317 0.4317 0.6076 0.6076 0.9559 0.9559 1.2796 1.2796 1.5831 1.5831 1.8554 1.8554 2.0179 2.0179 2.3070 2.3070 2.4552 2.4552 2.6171 2.6171 2.8460 2.8460 2.9316 2.9316 3.0473 3.0473 3.2053 3.2053 3.3228 3.3228 3.4432 3.4432 5.5644 5.5644 5.6555 5.6555 6.8156 6.8156 6.9912 6.9912 7.2174 7.2174 7.3573 7.3573 9.1409 9.1409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7861 0.4476 ( 12014 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4115 -20.4115 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -8.9628 -8.9628 -8.1600 -8.1600 -8.0206 -8.0206 -7.8627 -7.8627 -7.7531 -7.7531 -7.6928 -7.6928 -6.2402 -6.2402 -5.3132 -5.3132 -0.2018 -0.2018 0.1310 0.1310 0.3068 0.3068 0.5839 0.5839 0.9690 0.9690 1.3137 1.3137 1.6247 1.6247 1.9034 1.9034 2.0599 2.0599 2.1655 2.1655 2.4463 2.4463 2.5874 2.5874 2.7097 2.7097 2.9112 2.9112 3.0706 3.0706 3.2080 3.2080 3.3112 3.3112 3.5558 3.5558 5.3435 5.3435 6.0332 6.0332 6.7553 6.7553 6.9385 6.9385 7.2724 7.2724 7.4965 7.4965 9.7521 9.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7861-0.5363 ( 12028 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4115 -20.4115 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -8.9376 -8.9376 -8.1327 -8.1327 -8.0629 -8.0629 -7.9021 -7.9021 -7.7456 -7.7456 -7.7039 -7.7039 -6.2266 -6.2266 -5.2819 -5.2819 -0.1058 -0.1058 0.1370 0.1370 0.3378 0.3378 0.5788 0.5788 1.0169 1.0169 1.2014 1.2014 1.6221 1.6221 1.8000 1.8000 2.0012 2.0012 2.2267 2.2267 2.4008 2.4008 2.5340 2.5340 2.6952 2.6952 2.9112 2.9112 3.0937 3.0937 3.1952 3.1952 3.2954 3.2954 3.5521 3.5521 5.3555 5.3555 6.0236 6.0236 6.7780 6.7780 6.9907 6.9907 7.3144 7.3144 7.6163 7.6163 9.4257 9.4257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7861-0.2083 ( 12054 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7388 -8.7388 -8.4291 -8.4291 -7.9972 -7.9972 -7.9822 -7.9822 -7.7593 -7.7593 -7.7010 -7.7010 -5.9145 -5.9145 -5.4803 -5.4803 -0.0781 -0.0781 0.1610 0.1610 0.4036 0.4036 0.5235 0.5235 0.9463 0.9463 1.3232 1.3232 1.5160 1.5160 1.8235 1.8235 2.0485 2.0485 2.1761 2.1761 2.4439 2.4439 2.6377 2.6377 2.7653 2.7653 2.9401 2.9401 2.9900 2.9900 3.2058 3.2058 3.3512 3.3512 3.4513 3.4513 5.5335 5.5335 5.7229 5.7229 6.8538 6.8538 7.0665 7.0665 7.1549 7.1549 7.4977 7.4977 9.1627 9.1627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4807-0.0000 ( 12047 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.8304 -8.8304 -8.3951 -8.3951 -7.9643 -7.9643 -7.8225 -7.8225 -7.8098 -7.8098 -7.7268 -7.7268 -5.9102 -5.9102 -5.5684 -5.5684 -0.1392 -0.1392 0.0689 0.0689 0.2942 0.2942 0.6189 0.6189 0.8433 0.8433 1.2697 1.2697 1.6868 1.6868 1.8727 1.8727 2.1541 2.1541 2.3039 2.3039 2.4671 2.4671 2.6187 2.6187 2.7591 2.7591 2.9320 2.9320 3.1226 3.1226 3.2422 3.2422 3.4206 3.4206 3.5461 3.5461 5.3487 5.3487 5.7529 5.7529 6.6636 6.6636 7.0016 7.0016 7.1513 7.1513 7.3279 7.3279 9.3479 9.3479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4807 0.3280 ( 12040 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7797 -8.7797 -8.4388 -8.4388 -7.9315 -7.9315 -7.9241 -7.9241 -7.7735 -7.7735 -7.7284 -7.7284 -5.9281 -5.9281 -5.5106 -5.5106 -0.1967 -0.1967 0.2566 0.2566 0.3913 0.3913 0.5079 0.5079 0.8572 0.8572 1.2804 1.2804 1.5926 1.5926 1.9365 1.9365 2.0965 2.0965 2.2415 2.2415 2.4349 2.4349 2.5499 2.5499 2.7662 2.7662 2.9704 2.9704 3.0757 3.0757 3.2002 3.2002 3.3685 3.3685 3.4782 3.4782 5.4974 5.4974 5.7137 5.7137 6.9027 6.9027 7.0593 7.0593 7.1331 7.1331 7.2966 7.2966 9.0851 9.0852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4807-0.6559 ( 12054 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7388 -8.7388 -8.4291 -8.4291 -7.9972 -7.9972 -7.9822 -7.9822 -7.7592 -7.7592 -7.7010 -7.7010 -5.9144 -5.9144 -5.4803 -5.4803 -0.0781 -0.0781 0.1610 0.1610 0.4036 0.4036 0.5235 0.5235 0.9463 0.9463 1.3232 1.3232 1.5160 1.5160 1.8235 1.8235 2.0485 2.0485 2.1761 2.1761 2.4439 2.4439 2.6377 2.6377 2.7653 2.7653 2.9401 2.9401 2.9900 2.9900 3.2058 3.2058 3.3512 3.3512 3.4513 3.4513 5.5335 5.5335 5.7229 5.7229 6.8538 6.8538 7.0665 7.0665 7.1549 7.1549 7.4977 7.4977 9.1627 9.1628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4807-0.3280 ( 12040 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7797 -8.7797 -8.4388 -8.4388 -7.9315 -7.9315 -7.9241 -7.9241 -7.7735 -7.7735 -7.7283 -7.7283 -5.9282 -5.9282 -5.5105 -5.5105 -0.1967 -0.1967 0.2566 0.2566 0.3913 0.3913 0.5079 0.5079 0.8572 0.8572 1.2804 1.2804 1.5925 1.5925 1.9365 1.9365 2.0965 2.0965 2.2415 2.2415 2.4348 2.4348 2.5499 2.5499 2.7662 2.7662 2.9703 2.9703 3.0757 3.0757 3.2002 3.2002 3.3685 3.3685 3.4782 3.4782 5.4974 5.4974 5.7137 5.7137 6.9027 6.9027 7.0593 7.0593 7.1331 7.1331 7.2966 7.2966 9.0851 9.0852 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 0.0000 0.0000 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 =-0.5000 0.3507 0.2393 ( 12008 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7975 -8.7975 -8.4827 -8.4827 -7.8777 -7.8777 -7.8380 -7.8380 -7.7886 -7.7886 -7.7518 -7.7518 -5.9582 -5.9582 -5.5318 -5.5318 -0.3276 -0.3276 0.1916 0.1916 0.4839 0.4839 0.4944 0.4944 0.8647 0.8647 1.3673 1.3673 1.6440 1.6440 1.8570 1.8570 2.2107 2.2107 2.3724 2.3724 2.4125 2.4125 2.5703 2.5703 2.8515 2.8515 2.8575 2.8575 3.0574 3.0574 3.2126 3.2126 3.3675 3.3675 3.4687 3.4687 5.4884 5.4884 5.7312 5.7312 6.8265 6.8265 6.8326 6.8326 7.2103 7.2103 7.2860 7.2860 9.5162 9.5162 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 0.0000 0.0000 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 =-0.5000 0.3507 0.5672 ( 12032 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7905 -8.7905 -8.4072 -8.4072 -7.9809 -7.9809 -7.8717 -7.8717 -7.8291 -7.8291 -7.7026 -7.7026 -5.8995 -5.8995 -5.5328 -5.5328 -0.1460 -0.1460 0.0367 0.0367 0.4317 0.4317 0.6076 0.6076 0.9559 0.9559 1.2796 1.2796 1.5831 1.5831 1.8554 1.8554 2.0179 2.0179 2.3070 2.3070 2.4552 2.4552 2.6171 2.6171 2.8459 2.8459 2.9316 2.9316 3.0473 3.0473 3.2053 3.2053 3.3228 3.3228 3.4432 3.4432 5.5644 5.5644 5.6555 5.6555 6.8156 6.8156 6.9912 6.9912 7.2174 7.2174 7.3573 7.3573 9.1408 9.1409 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 0.0000 0.0000 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 =-0.5000 0.3507-0.4167 ( 12026 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7544 -8.7544 -8.4094 -8.4094 -7.9599 -7.9599 -7.9497 -7.9497 -7.8325 -7.8325 -7.7104 -7.7104 -5.8949 -5.8949 -5.4916 -5.4916 -0.0351 -0.0351 0.2878 0.2878 0.3137 0.3137 0.5913 0.5913 0.8480 0.8480 1.2331 1.2331 1.5430 1.5430 1.5814 1.5814 2.1270 2.1270 2.1997 2.1997 2.5198 2.5198 2.5544 2.5544 2.7924 2.7924 2.8856 2.8856 3.1007 3.1007 3.1914 3.1914 3.4776 3.4776 3.5415 3.5415 5.4350 5.4350 5.6284 5.6284 6.8958 6.8958 6.9520 6.9520 7.3540 7.3540 7.5235 7.5235 8.8120 8.8120 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 0.0000 0.0000 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 =-0.5000 0.6561 0.1196 ( 12032 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7855 -8.7855 -8.4206 -8.4206 -7.9729 -7.9729 -7.8970 -7.8970 -7.8056 -7.8056 -7.6946 -7.6946 -5.9246 -5.9246 -5.5146 -5.5146 -0.0345 -0.0345 0.1394 0.1394 0.2764 0.2764 0.5389 0.5389 0.8674 0.8674 1.2939 1.2939 1.5697 1.5697 1.7751 1.7751 2.1702 2.1702 2.3240 2.3240 2.4694 2.4694 2.5805 2.5805 2.7934 2.7934 2.9423 2.9423 3.0001 3.0001 3.2627 3.2627 3.4132 3.4132 3.5201 3.5201 5.3760 5.3760 5.7634 5.7634 6.7126 6.7126 7.0254 7.0254 7.1172 7.1172 7.5005 7.5005 9.2571 9.2572 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 0.0000 0.0000 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 =-0.5000 0.6561 0.4476 ( 12014 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4115 -20.4115 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -8.9627 -8.9627 -8.1601 -8.1601 -8.0206 -8.0206 -7.8627 -7.8627 -7.7531 -7.7531 -7.6928 -7.6928 -6.2402 -6.2402 -5.3132 -5.3132 -0.2018 -0.2018 0.1310 0.1310 0.3068 0.3068 0.5839 0.5839 0.9690 0.9690 1.3137 1.3137 1.6247 1.6247 1.9034 1.9034 2.0599 2.0599 2.1655 2.1655 2.4463 2.4463 2.5874 2.5874 2.7097 2.7097 2.9112 2.9112 3.0706 3.0706 3.2080 3.2080 3.3112 3.3112 3.5558 3.5558 5.3435 5.3435 6.0332 6.0332 6.7553 6.7553 6.9385 6.9385 7.2724 7.2724 7.4965 7.4965 9.7520 9.7521 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 0.0000 0.0000 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 =-0.5000 0.6561-0.5363 ( 12028 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4115 -20.4115 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -8.9376 -8.9376 -8.1327 -8.1327 -8.0629 -8.0629 -7.9021 -7.9021 -7.7456 -7.7456 -7.7039 -7.7039 -6.2266 -6.2266 -5.2819 -5.2819 -0.1058 -0.1058 0.1369 0.1369 0.3378 0.3378 0.5788 0.5788 1.0169 1.0169 1.2014 1.2014 1.6221 1.6221 1.8000 1.8000 2.0012 2.0012 2.2267 2.2267 2.4008 2.4008 2.5340 2.5340 2.6952 2.6952 2.9112 2.9112 3.0937 3.0937 3.1952 3.1952 3.2954 3.2954 3.5521 3.5521 5.3555 5.3555 6.0236 6.0236 6.7780 6.7780 6.9907 6.9907 7.3144 7.3144 7.6163 7.6163 9.4257 9.4257 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 0.0000 0.0000 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 =-0.5000 0.6561-0.2083 ( 12054 PWs) bands (ev): -20.4143 -20.4143 -20.4135 -20.4135 -20.4114 -20.4114 -20.4110 -20.4110 -17.4418 -17.4418 -17.4385 -17.4385 -17.4358 -17.4358 -17.4320 -17.4320 -17.4225 -17.4225 -17.4210 -17.4210 -8.7388 -8.7388 -8.4291 -8.4291 -7.9972 -7.9972 -7.9822 -7.9822 -7.7593 -7.7593 -7.7010 -7.7010 -5.9145 -5.9145 -5.4803 -5.4803 -0.0781 -0.0781 0.1610 0.1610 0.4036 0.4036 0.5235 0.5235 0.9463 0.9463 1.3232 1.3232 1.5160 1.5160 1.8235 1.8235 2.0485 2.0485 2.1761 2.1761 2.4439 2.4439 2.6377 2.6377 2.7653 2.7653 2.9401 2.9401 2.9900 2.9900 3.2058 3.2058 3.3512 3.3512 3.4513 3.4513 5.5335 5.5335 5.7229 5.7229 6.8538 6.8538 7.0665 7.0665 7.1549 7.1549 7.4977 7.4977 9.1627 9.1628 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 0.0000 0.0000 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 =-0.5000-0.2600 0.4785 ( 12026 PWs) bands (ev): -20.4143 -20.4143 -20.4136 -20.4136 -20.4112 -20.4112 -20.4111 -20.4111 -17.4406 -17.4406 -17.4406 -17.4406 -17.4339 -17.4339 -17.4330 -17.4330 -17.4225 -17.4225 -17.4210 -17.4210 -8.7544 -8.7544 -8.4094 -8.4094 -7.9599 -7.9599 -7.9497 -7.9497 -7.8325 -7.8325 -7.7104 -7.7104 -5.8949 -5.8949 -5.4916 -5.4916 -0.0351 -0.0351 0.2878 0.2878 0.3137 0.3137 0.5913 0.5913 0.8480 0.8480 1.2331 1.2331 1.5430 1.5430 1.5814 1.5814 2.1270 2.1270 2.1997 2.1997 2.5198 2.5198 2.5544 2.5544 2.7924 2.7924 2.8856 2.8856 3.1007 3.1007 3.1914 3.1914 3.4776 3.4776 3.5415 3.5415 5.4350 5.4350 5.6284 5.6284 6.8958 6.8958 6.9520 6.9520 7.3540 7.3540 7.5235 7.5235 8.8120 8.8120 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 0.0000 0.0000 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 =-0.5000-0.2600 0.8065 ( 12028 PWs) bands (ev): -20.4147 -20.4147 -20.4130 -20.4130 -20.4115 -20.4115 -20.4110 -20.4110 -17.4409 -17.4409 -17.4382 -17.4382 -17.4359 -17.4359 -17.4328 -17.4328 -17.4235 -17.4235 -17.4203 -17.4203 -8.9376 -8.9376 -8.1327 -8.1327 -8.0629 -8.0629 -7.9021 -7.9021 -7.7456 -7.7456 -7.7039 -7.7039 -6.2266 -6.2266 -5.2819 -5.2819 -0.1058 -0.1058 0.1370 0.1370 0.3378 0.3378 0.5788 0.5788 1.0169 1.0169 1.2014 1.2014 1.6221 1.6221 1.8000 1.8000 2.0012 2.0012 2.2267 2.2267 2.4008 2.4008 2.5340 2.5340 2.6952 2.6952 2.9112 2.9112 3.0937 3.0937 3.1952 3.1952 3.2954 3.2954 3.5521 3.5521 5.3555 5.3555 6.0236 6.0236 6.7780 6.7780 6.9907 6.9907 7.3144 7.3144 7.6163 7.6163 9.4257 9.4257 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 0.0000 0.0000 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 =-0.5000-0.2600-0.1774 ( 12058 PWs) bands (ev): -20.4149 -20.4149 -20.4125 -20.4125 -20.4117 -20.4117 -20.4111 -20.4111 -17.4391 -17.4391 -17.4389 -17.4389 -17.4360 -17.4360 -17.4336 -17.4336 -17.4242 -17.4242 -17.4199 -17.4199 -9.0387 -9.0387 -8.1816 -8.1816 -7.8322 -7.8322 -7.8112 -7.8112 -7.7310 -7.7310 -7.7241 -7.7241 -6.5017 -6.5017 -5.1646 -5.1646 -0.1299 -0.1299 0.2142 0.2142 0.3007 0.3007 0.5442 0.5442 0.8470 0.8470 1.1024 1.1024 1.8572 1.8572 1.8826 1.8826 2.1064 2.1064 2.2173 2.2173 2.2765 2.2765 2.4285 2.4285 2.6171 2.6171 2.7762 2.7762 3.0296 3.0296 3.3534 3.3534 3.4846 3.4846 3.6130 3.6130 5.1141 5.1141 6.3654 6.3654 6.4634 6.4634 6.8539 6.8539 7.5176 7.5176 7.7554 7.7554 9.5245 9.5245 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 0.0000 0.0000 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 4.1809 ev ! total energy = -510.13930019 Ry Harris-Foulkes estimate = -510.13930019 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -212.91581028 Ry hartree contribution = 135.54718890 Ry xc contribution = -159.06625915 Ry ewald contribution = -273.70441965 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BiI3.save init_run : 4.54s CPU 4.82s WALL ( 1 calls) electrons : 151.26s CPU 154.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.77s CPU 3.87s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 126.22s CPU 127.57s WALL ( 10 calls) sum_band : 22.78s CPU 23.81s WALL ( 10 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.19s CPU 0.20s WALL ( 10 calls) newd : 1.96s CPU 2.93s WALL ( 10 calls) mix_rho : 0.12s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.34s WALL ( 756 calls) cegterg : 121.47s CPU 122.47s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.29s CPU 3.31s WALL ( 360 calls) addusdens : 1.36s CPU 2.19s WALL ( 10 calls) Called by *egterg: h_psi : 84.51s CPU 85.62s WALL ( 1542 calls) s_psi : 7.42s CPU 7.36s WALL ( 1542 calls) g_psi : 0.10s CPU 0.10s WALL ( 1146 calls) cdiaghg : 22.26s CPU 22.24s WALL ( 1470 calls) cegterg:over : 4.00s CPU 4.08s WALL ( 1146 calls) cegterg:upda : 2.48s CPU 2.60s WALL ( 1146 calls) cegterg:last : 1.09s CPU 1.04s WALL ( 360 calls) cdiaghg:chol : 0.94s CPU 0.99s WALL ( 1470 calls) cdiaghg:inve : 0.66s CPU 0.65s WALL ( 1470 calls) cdiaghg:para : 1.32s CPU 1.31s WALL ( 2940 calls) Called by h_psi: h_psi:vloc : 73.44s CPU 74.41s WALL ( 1542 calls) h_psi:vnl : 10.92s CPU 11.03s WALL ( 1542 calls) add_vuspsi : 5.94s CPU 6.00s WALL ( 1542 calls) General routines calbec : 6.77s CPU 6.83s WALL ( 1902 calls) fft : 0.53s CPU 0.53s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 81.01s CPU 82.10s WALL ( 392252 calls) interpolate : 0.16s CPU 0.18s WALL ( 80 calls) Parallel routines fft_scatter : 48.89s CPU 50.10s WALL ( 392636 calls) PWSCF : 2m44.99s CPU 2m51.63s WALL This run was terminated on: 1:48:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=