Program PWSCF v.5.1.1 starts on 26Aug2015 at 9:19:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 20 6 772 417 69 Max 32 21 7 774 432 72 Sum 1483 979 301 37117 20395 3383 bravais-lattice index = 14 lattice parameter (alat) = 8.8192 a.u. unit-cell volume = 485.0297 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.819171 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Se 6.00 78.96000 Se( 1.00) Ca 10.00 40.07800 Ca( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 37117 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 114, 24) NL pseudopotentials 0.04 Mb ( 57, 48) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 774) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 114, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 15.99507, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 55.6 secs per-process dynamical memory: 29.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 1.7 total cpu time spent up to now is 67.0 secs total energy = -96.14909920 Ry Harris-Foulkes estimate = -96.18413264 Ry estimated scf accuracy < 0.11411417 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.13E-04, avg # of iterations = 2.2 total cpu time spent up to now is 69.8 secs total energy = -96.15229393 Ry Harris-Foulkes estimate = -96.15746167 Ry estimated scf accuracy < 0.02406074 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 6.2 total cpu time spent up to now is 73.8 secs total energy = -96.15756391 Ry Harris-Foulkes estimate = -96.15820593 Ry estimated scf accuracy < 0.00452960 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 5.4 total cpu time spent up to now is 78.4 secs total energy = -96.15823530 Ry Harris-Foulkes estimate = -96.16117844 Ry estimated scf accuracy < 0.00744138 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-05, avg # of iterations = 2.4 total cpu time spent up to now is 80.9 secs total energy = -96.15813099 Ry Harris-Foulkes estimate = -96.15881809 Ry estimated scf accuracy < 0.00119593 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.47E-06, avg # of iterations = 4.8 total cpu time spent up to now is 85.2 secs total energy = -96.15861849 Ry Harris-Foulkes estimate = -96.15863897 Ry estimated scf accuracy < 0.00006266 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 87.6 secs total energy = -96.15860938 Ry Harris-Foulkes estimate = -96.15862320 Ry estimated scf accuracy < 0.00002866 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.5 total cpu time spent up to now is 90.4 secs total energy = -96.15861516 Ry Harris-Foulkes estimate = -96.15861555 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 4.9 total cpu time spent up to now is 94.6 secs total energy = -96.15861591 Ry Harris-Foulkes estimate = -96.15861733 Ry estimated scf accuracy < 0.00000299 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 3.9 total cpu time spent up to now is 98.0 secs total energy = -96.15861614 Ry Harris-Foulkes estimate = -96.15861625 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.2 total cpu time spent up to now is 100.4 secs total energy = -96.15861615 Ry Harris-Foulkes estimate = -96.15861617 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 5.1 total cpu time spent up to now is 104.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -36.9389 -36.9389 -18.1993 -18.1993 -17.8216 -17.8216 -17.8216 -17.8216 -8.0843 -8.0843 1.9204 1.9204 2.2271 2.2271 2.2271 2.2271 5.3629 5.3629 7.5447 7.5447 7.5447 7.5447 9.4478 9.4478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2574 PWs) bands (ev): -36.9386 -36.9386 -18.2020 -18.2020 -17.8269 -17.8269 -17.8223 -17.8223 -8.0389 -8.0389 1.7493 1.7493 2.1016 2.1016 2.2446 2.2449 5.9451 5.9451 7.4507 7.4525 7.4525 7.4560 9.1555 9.1555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2557 PWs) bands (ev): -36.9379 -36.9379 -18.2088 -18.2088 -17.8390 -17.8390 -17.8244 -17.8244 -7.9357 -7.9357 1.3086 1.3086 2.0896 2.0896 2.2792 2.2796 6.9499 6.9499 7.4121 7.4121 7.4121 7.4192 8.4486 8.4486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2560 PWs) bands (ev): -36.9374 -36.9374 -18.2145 -18.2145 -17.8486 -17.8486 -17.8261 -17.8261 -7.8521 -7.8521 1.0377 1.0377 2.1033 2.1033 2.3019 2.3020 7.2675 7.2675 7.5912 7.5912 7.5995 7.6046 8.0181 8.0181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2574 PWs) bands (ev): -36.9386 -36.9386 -18.2020 -18.2020 -17.8269 -17.8269 -17.8223 -17.8223 -8.0389 -8.0389 1.7493 1.7493 2.1016 2.1016 2.2446 2.2449 5.9451 5.9451 7.4507 7.4525 7.4525 7.4560 9.1555 9.1555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2585 PWs) bands (ev): -36.9385 -36.9385 -18.2031 -18.2031 -17.8277 -17.8277 -17.8237 -17.8237 -8.0238 -8.0238 1.7062 1.7062 2.0831 2.0831 2.2303 2.2303 6.1269 6.1269 7.1636 7.1636 7.6653 7.6653 9.2622 9.2623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2563 PWs) bands (ev): -36.9379 -36.9379 -18.2098 -18.2072 -17.8385 -17.8356 -17.8260 -17.8260 -7.9406 -7.9395 1.3859 1.3947 2.0514 2.0621 2.2372 2.2392 6.7423 6.7546 7.1886 7.1901 7.7329 7.7345 8.5600 8.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2549 PWs) bands (ev): -36.9374 -36.9374 -18.2174 -18.2115 -17.8503 -17.8436 -17.8285 -17.8282 -7.8512 -7.8488 1.1441 1.1551 2.0138 2.0245 2.2382 2.2409 6.8465 6.8606 7.3543 7.3660 7.8010 7.8020 8.4377 8.4440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2545 PWs) bands (ev): -36.9372 -36.9372 -18.2199 -18.2126 -17.8543 -17.8455 -17.8295 -17.8288 -7.8236 -7.8206 1.0976 1.1114 1.9663 1.9781 2.2474 2.2490 6.9022 6.9100 7.4877 7.4983 7.5390 7.5444 8.5140 8.5225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2557 PWs) bands (ev): -36.9376 -36.9376 -18.2155 -18.2097 -17.8476 -17.8402 -17.8281 -17.8272 -7.8789 -7.8765 1.2275 1.2450 1.9735 1.9925 2.2514 2.2532 7.1552 7.1782 7.2223 7.2267 7.5792 7.5821 8.3356 8.3385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2567 PWs) bands (ev): -36.9382 -36.9382 -18.2076 -18.2050 -17.8354 -17.8320 -17.8248 -17.8243 -7.9748 -7.9737 1.5003 1.5159 2.0373 2.0566 2.2445 2.2460 6.6558 6.6690 7.2080 7.2121 7.5368 7.5424 8.6705 8.6784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2557 PWs) bands (ev): -36.9379 -36.9379 -18.2088 -18.2088 -17.8390 -17.8390 -17.8244 -17.8244 -7.9357 -7.9357 1.3086 1.3086 2.0896 2.0896 2.2792 2.2796 6.9499 6.9499 7.4121 7.4121 7.4121 7.4192 8.4486 8.4486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2563 PWs) bands (ev): -36.9379 -36.9379 -18.2098 -18.2072 -17.8385 -17.8356 -17.8260 -17.8260 -7.9406 -7.9395 1.3859 1.3947 2.0514 2.0621 2.2372 2.2392 6.7423 6.7546 7.1886 7.1901 7.7329 7.7345 8.5600 8.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2558 PWs) bands (ev): -36.9376 -36.9376 -18.2119 -18.2119 -17.8416 -17.8416 -17.8289 -17.8289 -7.8871 -7.8871 1.2455 1.2455 2.0643 2.0643 2.2460 2.2460 6.3017 6.3017 7.7240 7.7240 7.9639 7.9639 8.5675 8.5675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2564 PWs) bands (ev): -36.9372 -36.9372 -18.2195 -18.2137 -17.8519 -17.8450 -17.8320 -17.8316 -7.8178 -7.8154 1.1335 1.1397 2.0047 2.0086 2.2218 2.2252 6.1502 6.1555 7.4151 7.4279 8.0283 8.0327 8.4992 8.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2559 PWs) bands (ev): -36.9370 -36.9369 -18.2240 -18.2134 -17.8580 -17.8434 -17.8358 -17.8329 -7.7843 -7.7799 1.2406 1.2574 1.7462 1.7544 2.2193 2.2207 6.2208 6.2250 7.2981 7.3221 7.6919 7.6982 8.6840 8.6907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2554 PWs) bands (ev): -36.9371 -36.9371 -18.2222 -18.2116 -17.8559 -17.8400 -17.8354 -17.8312 -7.8116 -7.8072 1.3169 1.3597 1.6580 1.6960 2.2364 2.2377 6.6051 6.6146 7.3291 7.3343 7.5054 7.5253 8.6825 8.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2557 PWs) bands (ev): -36.9376 -36.9376 -18.2155 -18.2097 -17.8476 -17.8402 -17.8281 -17.8272 -7.8789 -7.8765 1.2275 1.2450 1.9735 1.9925 2.2514 2.2532 7.1552 7.1782 7.2223 7.2267 7.5792 7.5821 8.3356 8.3385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2560 PWs) bands (ev): -36.9374 -36.9374 -18.2145 -18.2145 -17.8486 -17.8486 -17.8261 -17.8261 -7.8521 -7.8521 1.0377 1.0377 2.1033 2.1033 2.3019 2.3020 7.2675 7.2675 7.5912 7.5912 7.5995 7.6046 8.0181 8.0181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 2549 PWs) bands (ev): -36.9374 -36.9374 -18.2174 -18.2115 -17.8503 -17.8436 -17.8285 -17.8282 -7.8512 -7.8488 1.1441 1.1551 2.0138 2.0245 2.2382 2.2409 6.8465 6.8606 7.3543 7.3660 7.8010 7.8020 8.4377 8.4440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2564 PWs) bands (ev): -36.9372 -36.9372 -18.2195 -18.2137 -17.8519 -17.8450 -17.8320 -17.8316 -7.8178 -7.8154 1.1335 1.1397 2.0047 2.0086 2.2218 2.2252 6.1502 6.1555 7.4151 7.4279 8.0283 8.0327 8.4992 8.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2526 PWs) bands (ev): -36.9369 -36.9369 -18.2191 -18.2191 -17.8524 -17.8524 -17.8329 -17.8329 -7.7770 -7.7770 1.0086 1.0086 2.0818 2.0818 2.2675 2.2675 5.8207 5.8207 7.2723 7.2723 8.3136 8.3136 8.3186 8.3189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2548 PWs) bands (ev): -36.9368 -36.9368 -18.2237 -18.2164 -17.8576 -17.8488 -17.8348 -17.8341 -7.7633 -7.7602 1.0720 1.0749 1.9730 1.9778 2.2236 2.2260 5.8444 5.8444 7.1612 7.1819 7.9836 7.9906 8.4591 8.4680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2559 PWs) bands (ev): -36.9370 -36.9369 -18.2240 -18.2134 -17.8580 -17.8434 -17.8358 -17.8329 -7.7843 -7.7799 1.2406 1.2574 1.7462 1.7544 2.2193 2.2207 6.2208 6.2250 7.2981 7.3221 7.6919 7.6982 8.6840 8.6908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2545 PWs) bands (ev): -36.9372 -36.9372 -18.2199 -18.2126 -17.8543 -17.8455 -17.8295 -17.8288 -7.8236 -7.8206 1.0976 1.1114 1.9663 1.9781 2.2474 2.2490 6.9022 6.9100 7.4877 7.4983 7.5390 7.5444 8.5140 8.5224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2563 PWs) bands (ev): -36.9379 -36.9379 -18.2098 -18.2072 -17.8385 -17.8356 -17.8260 -17.8260 -7.9406 -7.9395 1.3859 1.3947 2.0514 2.0621 2.2372 2.2392 6.7423 6.7546 7.1886 7.1901 7.7329 7.7345 8.5600 8.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2567 PWs) bands (ev): -36.9382 -36.9382 -18.2076 -18.2050 -17.8354 -17.8320 -17.8248 -17.8243 -7.9748 -7.9737 1.5003 1.5159 2.0373 2.0566 2.2445 2.2460 6.6558 6.6690 7.2080 7.2121 7.5368 7.5424 8.6705 8.6784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2565 PWs) bands (ev): -36.9375 -36.9375 -18.2167 -18.2103 -17.8482 -17.8401 -17.8304 -17.8290 -7.8643 -7.8617 1.2450 1.2607 1.9516 1.9709 2.2167 2.2314 6.5893 6.6014 7.4022 7.4079 7.8529 7.8554 8.5531 8.5557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2547 PWs) bands (ev): -36.9371 -36.9371 -18.2225 -18.2124 -17.8561 -17.8427 -17.8342 -17.8316 -7.8030 -7.7989 1.2383 1.2587 1.7839 1.8023 2.1994 2.2161 6.4398 6.4506 7.2212 7.2457 7.8144 7.8196 8.6215 8.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2549 PWs) bands (ev): -36.9374 -36.9374 -18.2174 -18.2115 -17.8503 -17.8436 -17.8285 -17.8282 -7.8512 -7.8488 1.1441 1.1551 2.0138 2.0245 2.2382 2.2409 6.8465 6.8606 7.3543 7.3660 7.8010 7.8020 8.4377 8.4440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2557 PWs) bands (ev): -36.9376 -36.9376 -18.2155 -18.2097 -17.8476 -17.8402 -17.8281 -17.8272 -7.8789 -7.8765 1.2275 1.2450 1.9735 1.9925 2.2514 2.2532 7.1552 7.1782 7.2223 7.2267 7.5792 7.5821 8.3356 8.3385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2565 PWs) bands (ev): -36.9375 -36.9375 -18.2167 -18.2103 -17.8482 -17.8401 -17.8304 -17.8290 -7.8643 -7.8617 1.2450 1.2607 1.9516 1.9709 2.2167 2.2314 6.5893 6.6014 7.4022 7.4079 7.8529 7.8554 8.5531 8.5557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2564 PWs) bands (ev): -36.9372 -36.9372 -18.2195 -18.2137 -17.8519 -17.8450 -17.8320 -17.8316 -7.8178 -7.8154 1.1335 1.1397 2.0047 2.0086 2.2218 2.2252 6.1502 6.1555 7.4151 7.4279 8.0283 8.0327 8.4992 8.5040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2548 PWs) bands (ev): -36.9369 -36.9369 -18.2239 -18.2145 -17.8572 -17.8458 -17.8352 -17.8340 -7.7759 -7.7720 1.1643 1.1697 1.8930 1.9027 2.1708 2.1885 5.9840 5.9889 7.1742 7.2012 8.0578 8.0601 8.4109 8.4155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2547 PWs) bands (ev): -36.9368 -36.9368 -18.2256 -18.2135 -17.8592 -17.8417 -17.8389 -17.8346 -7.7697 -7.7647 1.3652 1.3803 1.6256 1.6312 2.1601 2.1744 6.0565 6.0594 7.1752 7.2083 7.8948 7.9033 8.5038 8.5138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2547 PWs) bands (ev): -36.9371 -36.9371 -18.2225 -18.2124 -17.8561 -17.8427 -17.8342 -17.8316 -7.8030 -7.7989 1.2383 1.2587 1.7839 1.8023 2.1994 2.2161 6.4398 6.4506 7.2212 7.2457 7.8144 7.8196 8.6215 8.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2545 PWs) bands (ev): -36.9372 -36.9372 -18.2199 -18.2126 -17.8543 -17.8455 -17.8295 -17.8288 -7.8236 -7.8206 1.0976 1.1114 1.9663 1.9781 2.2474 2.2490 6.9022 6.9100 7.4877 7.4983 7.5390 7.5444 8.5140 8.5226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2547 PWs) bands (ev): -36.9371 -36.9371 -18.2225 -18.2124 -17.8561 -17.8427 -17.8342 -17.8316 -7.8030 -7.7989 1.2383 1.2587 1.7839 1.8023 2.1994 2.2161 6.4398 6.4506 7.2212 7.2457 7.8144 7.8196 8.6215 8.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2548 PWs) bands (ev): -36.9369 -36.9369 -18.2239 -18.2145 -17.8572 -17.8458 -17.8352 -17.8340 -7.7759 -7.7720 1.1643 1.1697 1.8930 1.9027 2.1708 2.1885 5.9840 5.9889 7.1742 7.2012 8.0578 8.0601 8.4109 8.4155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2548 PWs) bands (ev): -36.9368 -36.9368 -18.2237 -18.2164 -17.8576 -17.8488 -17.8348 -17.8341 -7.7633 -7.7602 1.0720 1.0749 1.9730 1.9778 2.2236 2.2260 5.8444 5.8444 7.1612 7.1819 7.9836 7.9906 8.4591 8.4680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2559 PWs) bands (ev): -36.9370 -36.9369 -18.2240 -18.2134 -17.8580 -17.8434 -17.8358 -17.8329 -7.7843 -7.7799 1.2406 1.2574 1.7462 1.7544 2.2193 2.2207 6.2208 6.2250 7.2981 7.3221 7.6919 7.6982 8.6840 8.6911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2547 PWs) bands (ev): -36.9371 -36.9371 -18.2225 -18.2124 -17.8561 -17.8427 -17.8342 -17.8316 -7.8030 -7.7989 1.2383 1.2587 1.7839 1.8023 2.1994 2.2161 6.4398 6.4506 7.2212 7.2457 7.8144 7.8196 8.6215 8.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2554 PWs) bands (ev): -36.9371 -36.9371 -18.2222 -18.2116 -17.8559 -17.8400 -17.8354 -17.8312 -7.8116 -7.8072 1.3169 1.3597 1.6580 1.6960 2.2364 2.2377 6.6051 6.6146 7.3291 7.3343 7.5054 7.5253 8.6825 8.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2547 PWs) bands (ev): -36.9368 -36.9368 -18.2256 -18.2135 -17.8592 -17.8417 -17.8389 -17.8346 -7.7697 -7.7647 1.3652 1.3803 1.6256 1.6312 2.1601 2.1744 6.0565 6.0594 7.1752 7.2083 7.8948 7.9033 8.5038 8.5138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6699 ev ! total energy = -96.15861618 Ry Harris-Foulkes estimate = -96.15861619 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.44521571 Ry hartree contribution = 25.63854147 Ry xc contribution = -18.64167051 Ry ewald contribution = -57.71027144 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CaSe.save init_run : 4.26s CPU 24.72s WALL ( 1 calls) electrons : 45.66s CPU 49.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 4.16s WALL ( 1 calls) potinit : 0.34s CPU 2.67s WALL ( 1 calls) Called by electrons: c_bands : 38.63s CPU 39.38s WALL ( 13 calls) sum_band : 5.06s CPU 6.04s WALL ( 13 calls) v_of_rho : 0.22s CPU 1.38s WALL ( 13 calls) v_h : 0.01s CPU 0.07s WALL ( 13 calls) v_xc : 0.21s CPU 0.72s WALL ( 13 calls) newd : 1.07s CPU 1.74s WALL ( 13 calls) mix_rho : 0.62s CPU 1.31s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 1188 calls) cegterg : 37.15s CPU 37.53s WALL ( 572 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.34s WALL ( 572 calls) addusdens : 0.37s CPU 0.37s WALL ( 13 calls) Called by *egterg: h_psi : 22.10s CPU 23.18s WALL ( 2919 calls) s_psi : 0.92s CPU 1.19s WALL ( 2919 calls) g_psi : 0.01s CPU 0.05s WALL ( 2303 calls) cdiaghg : 8.80s CPU 8.54s WALL ( 2831 calls) cegterg:over : 2.50s CPU 1.97s WALL ( 2303 calls) cegterg:upda : 0.09s CPU 0.43s WALL ( 2303 calls) cegterg:last : 0.03s CPU 0.15s WALL ( 585 calls) Called by h_psi: h_psi:vloc : 19.16s CPU 20.24s WALL ( 2919 calls) h_psi:vnl : 2.92s CPU 2.89s WALL ( 2919 calls) add_vuspsi : 0.34s CPU 0.95s WALL ( 2919 calls) General routines calbec : 3.20s CPU 2.33s WALL ( 3491 calls) fft : 0.50s CPU 2.14s WALL ( 397 calls) ffts : 0.07s CPU 0.17s WALL ( 104 calls) fftw : 21.50s CPU 22.52s WALL ( 187740 calls) interpolate : 0.22s CPU 0.32s WALL ( 104 calls) Parallel routines fft_scatter : 15.28s CPU 15.74s WALL ( 188241 calls) PWSCF : 0m55.02s CPU 1m48.80s WALL This run was terminated on: 9:21:27 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=