Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 39 21 5 3813 1483 211 Max 40 22 6 3824 1523 230 Sum 2827 1521 421 274755 108435 16081 bravais-lattice index = 14 lattice parameter (alat) = 10.5463 a.u. unit-cell volume = 2750.8624 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.546318 celldm(2)= 1.000000 celldm(3)= 2.402851 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.217874 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.217874 0.975977 0.000000 ) a(3) = ( 0.000000 0.000000 2.402851 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.223237 -0.000000 ) b(2) = ( 0.000000 1.024614 -0.000000 ) b(3) = ( 0.000000 0.000000 0.416172 ) PseudoPot. # 1 for Se read from file: /users/gautes/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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.3910631 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4879885 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2014253 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.3910631 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4879885 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2014253 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1387241), wk = 0.0266667 k( 3) = ( 0.0000000 0.2049229 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2049229 0.1387241), wk = 0.0533333 k( 5) = ( 0.0000000 0.4098457 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4098457 0.1387241), wk = 0.0533333 k( 7) = ( 0.2000000 0.0446473 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0446473 0.1387241), wk = 0.0533333 k( 9) = ( 0.2000000 0.2495702 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2495702 0.1387241), wk = 0.0533333 k( 11) = ( 0.2000000 0.4544931 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4544931 0.1387241), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3651984 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3651984 0.1387241), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1602755 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1602755 0.1387241), wk = 0.0533333 k( 17) = ( 0.4000000 0.0892947 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0892947 0.1387241), wk = 0.0533333 k( 19) = ( 0.4000000 0.2942175 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2942175 0.1387241), wk = 0.0533333 k( 21) = ( 0.4000000 0.4991404 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4991404 0.1387241), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3205511 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3205511 0.1387241), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1156282 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1156282 0.1387241), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 274755 G-vectors FFT dimensions: ( 64, 64, 150) Smooth grid: 108435 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 380, 116) NL pseudopotentials 0.81 Mb ( 190, 280) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3815) G-vector shells 0.01 Mb ( 1878) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 380, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.99 Mb ( 280, 2, 116) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 95.99931, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.4 secs total energy = -342.20513485 Ry Harris-Foulkes estimate = -343.83852760 Ry estimated scf accuracy < 2.18120432 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 4.2 total cpu time spent up to now is 38.3 secs total energy = -341.14260440 Ry Harris-Foulkes estimate = -346.00584021 Ry estimated scf accuracy < 17.54062645 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 54.1 secs total energy = -343.29972253 Ry Harris-Foulkes estimate = -343.50275042 Ry estimated scf accuracy < 0.60118873 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.2 total cpu time spent up to now is 65.6 secs total energy = -343.39185097 Ry Harris-Foulkes estimate = -343.39968543 Ry estimated scf accuracy < 0.01795818 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 3.0 total cpu time spent up to now is 78.9 secs total energy = -343.39652941 Ry Harris-Foulkes estimate = -343.39665438 Ry estimated scf accuracy < 0.00049283 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 6.0 total cpu time spent up to now is 96.7 secs total energy = -343.39670114 Ry Harris-Foulkes estimate = -343.39676560 Ry estimated scf accuracy < 0.00012622 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.2 total cpu time spent up to now is 108.8 secs total energy = -343.39672505 Ry Harris-Foulkes estimate = -343.39673444 Ry estimated scf accuracy < 0.00001940 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.5 total cpu time spent up to now is 123.4 secs total energy = -343.39672448 Ry Harris-Foulkes estimate = -343.39673781 Ry estimated scf accuracy < 0.00005544 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.1 total cpu time spent up to now is 136.1 secs total energy = -343.39673132 Ry Harris-Foulkes estimate = -343.39673148 Ry estimated scf accuracy < 0.00000095 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 146.7 secs total energy = -343.39673144 Ry Harris-Foulkes estimate = -343.39673145 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 4.0 total cpu time spent up to now is 163.6 secs total energy = -343.39673146 Ry Harris-Foulkes estimate = -343.39673147 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-11, avg # of iterations = 2.1 total cpu time spent up to now is 174.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13489 PWs) bands (ev): -15.7060 -15.7060 -15.6311 -15.6311 -15.6037 -15.6037 -15.5264 -15.5264 -13.8791 -13.8791 -13.8680 -13.8680 -13.7928 -13.7928 -13.7818 -13.7818 -12.9325 -12.9325 -12.9207 -12.9207 -12.9087 -12.9087 -12.8990 -12.8990 -9.9132 -9.9132 -9.9071 -9.9071 -9.8815 -9.8815 -9.8779 -9.8779 -7.2260 -7.2260 -7.1626 -7.1626 -7.0814 -7.0814 -7.0149 -7.0149 -3.7859 -3.7859 -3.2459 -3.2459 -3.1093 -3.1093 -2.9589 -2.9589 -2.9327 -2.9327 -2.9315 -2.9315 -2.8969 -2.8969 -2.4724 -2.4724 -1.9310 -1.9310 -1.9073 -1.9073 -1.8983 -1.8983 -1.8736 -1.8736 -1.5021 -1.5021 -1.3079 -1.3079 -1.0572 -1.0572 -1.0168 -1.0168 -0.9925 -0.9925 -0.9585 -0.9585 -0.8844 -0.8844 -0.6671 -0.6671 -0.0859 -0.0859 -0.0132 -0.0132 0.0137 0.0137 0.0392 0.0392 0.5059 0.5059 0.5118 0.5118 0.5253 0.5253 0.5636 0.5636 0.7008 0.7008 0.7819 0.7819 0.7956 0.7956 0.9170 0.9170 2.1736 2.1736 2.2152 2.2152 2.5608 2.5608 2.6170 2.6170 3.3973 3.3973 3.6807 3.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9936 0.9936 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1387 ( 13564 PWs) bands (ev): -15.6945 -15.6945 -15.6635 -15.6635 -15.5707 -15.5707 -15.5384 -15.5384 -13.8766 -13.8766 -13.8711 -13.8711 -13.7898 -13.7898 -13.7843 -13.7843 -12.9303 -12.9303 -12.9248 -12.9248 -12.9051 -12.9051 -12.9006 -12.9006 -9.9118 -9.9118 -9.9088 -9.9088 -9.8805 -9.8805 -9.8787 -9.8787 -7.2145 -7.2145 -7.1851 -7.1851 -7.0582 -7.0582 -7.0272 -7.0272 -3.7093 -3.7093 -3.4956 -3.4956 -2.9613 -2.9613 -2.9479 -2.9479 -2.9163 -2.9163 -2.9065 -2.9065 -2.8260 -2.8260 -2.5717 -2.5717 -1.9262 -1.9262 -1.9149 -1.9149 -1.8930 -1.8930 -1.8810 -1.8810 -1.4593 -1.4593 -1.3652 -1.3652 -1.0493 -1.0493 -1.0310 -1.0310 -0.9794 -0.9794 -0.9643 -0.9643 -0.8195 -0.8195 -0.7137 -0.7137 -0.0690 -0.0690 -0.0334 -0.0334 0.0231 0.0231 0.0355 0.0355 0.5023 0.5023 0.5041 0.5041 0.5369 0.5369 0.5563 0.5563 0.7054 0.7054 0.7335 0.7335 0.8553 0.8553 0.9024 0.9024 2.1834 2.1834 2.2041 2.2041 2.5762 2.5762 2.6042 2.6042 3.4508 3.4508 3.5842 3.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9991 0.9991 0.9962 0.9962 0.0046 0.0046 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 0.2049-0.0000 ( 13549 PWs) bands (ev): -15.6245 -15.6245 -15.5561 -15.5561 -15.5282 -15.5282 -15.4585 -15.4585 -13.9667 -13.9667 -13.9314 -13.9314 -13.8842 -13.8842 -13.8459 -13.8459 -13.0839 -13.0839 -13.0703 -13.0703 -13.0670 -13.0670 -13.0551 -13.0551 -9.7159 -9.7159 -9.7083 -9.7083 -9.6852 -9.6852 -9.6798 -9.6798 -6.9367 -6.9367 -6.8839 -6.8839 -6.7986 -6.7986 -6.7436 -6.7436 -3.6658 -3.6658 -3.4096 -3.4096 -3.4001 -3.4001 -3.3640 -3.3640 -3.3435 -3.3435 -3.1528 -3.1528 -3.0136 -3.0136 -2.5001 -2.5001 -1.9297 -1.9297 -1.8991 -1.8991 -1.8860 -1.8860 -1.8654 -1.8654 -1.5756 -1.5756 -1.3561 -1.3561 -1.3020 -1.3020 -1.2708 -1.2708 -1.2640 -1.2640 -1.2184 -1.2184 -1.0554 -1.0554 -0.7064 -0.7064 -0.2711 -0.2711 -0.2550 -0.2550 -0.1925 -0.1925 -0.1804 -0.1804 0.3191 0.3191 0.3375 0.3375 0.3502 0.3502 0.3786 0.3786 0.9704 0.9704 1.0324 1.0324 1.1076 1.1076 1.1160 1.1160 2.4105 2.4105 2.4623 2.4623 2.6660 2.6660 2.6891 2.6891 3.7623 3.7623 3.8950 3.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2049 0.1387 ( 13547 PWs) bands (ev): -15.6139 -15.6139 -15.5852 -15.5852 -15.4988 -15.4988 -15.4694 -15.4694 -13.9603 -13.9603 -13.9439 -13.9439 -13.8709 -13.8709 -13.8530 -13.8530 -13.0820 -13.0820 -13.0759 -13.0759 -13.0619 -13.0619 -13.0566 -13.0566 -9.7147 -9.7147 -9.7098 -9.7098 -9.6842 -9.6842 -9.6804 -9.6804 -6.9270 -6.9270 -6.9014 -6.9014 -6.7805 -6.7805 -6.7539 -6.7539 -3.5961 -3.5961 -3.4371 -3.4371 -3.3996 -3.3996 -3.3633 -3.3633 -3.3538 -3.3538 -3.3370 -3.3370 -2.7829 -2.7829 -2.5737 -2.5737 -1.9215 -1.9215 -1.9055 -1.9055 -1.8824 -1.8824 -1.8724 -1.8724 -1.5444 -1.5444 -1.4450 -1.4450 -1.2972 -1.2972 -1.2833 -1.2833 -1.2501 -1.2501 -1.2271 -1.2271 -0.9344 -0.9344 -0.7728 -0.7728 -0.2670 -0.2670 -0.2588 -0.2588 -0.1889 -0.1889 -0.1827 -0.1827 0.3196 0.3196 0.3266 0.3266 0.3615 0.3615 0.3732 0.3732 0.9850 0.9850 1.0158 1.0158 1.1096 1.1096 1.1157 1.1157 2.4255 2.4255 2.4515 2.4515 2.6708 2.6708 2.6823 2.6823 3.7959 3.7959 3.8722 3.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4098-0.0000 ( 13573 PWs) bands (ev): -15.4451 -15.4451 -15.4097 -15.4097 -15.3722 -15.3722 -15.3389 -15.3389 -14.1362 -14.1362 -14.0991 -14.0991 -14.0970 -14.0970 -14.0523 -14.0523 -13.2537 -13.2537 -13.2439 -13.2439 -13.2411 -13.2411 -13.2325 -13.2325 -9.4528 -9.4528 -9.4479 -9.4479 -9.4307 -9.4307 -9.4272 -9.4272 -6.1248 -6.1248 -6.0976 -6.0976 -6.0037 -6.0037 -5.9764 -5.9764 -4.4739 -4.4739 -4.4675 -4.4675 -4.4046 -4.4046 -4.4029 -4.4029 -3.3301 -3.3301 -3.0371 -3.0371 -2.8477 -2.8477 -2.7158 -2.7158 -1.9318 -1.9318 -1.8973 -1.8973 -1.8860 -1.8860 -1.8734 -1.8734 -1.5561 -1.5561 -1.5345 -1.5345 -1.4842 -1.4842 -1.4739 -1.4739 -1.4491 -1.4491 -1.4048 -1.4048 -1.3795 -1.3795 -1.0123 -1.0123 -0.6493 -0.6493 -0.6460 -0.6460 -0.6130 -0.6130 -0.6091 -0.6091 0.0490 0.0490 0.1041 0.1041 0.1083 0.1083 0.1365 0.1365 1.7713 1.7713 1.8058 1.8058 1.8325 1.8325 1.8579 1.8579 2.5919 2.5919 2.6539 2.6539 2.7621 2.7621 2.7690 2.7690 3.2980 3.2981 3.3198 3.3210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4098 0.1387 ( 13554 PWs) bands (ev): -15.4387 -15.4387 -15.4224 -15.4224 -15.3601 -15.3601 -15.3448 -15.3448 -14.1315 -14.1315 -14.1181 -14.1181 -14.0761 -14.0761 -14.0588 -14.0588 -13.2522 -13.2522 -13.2481 -13.2481 -13.2372 -13.2372 -13.2337 -13.2337 -9.4520 -9.4520 -9.4490 -9.4490 -9.4299 -9.4299 -9.4278 -9.4278 -6.1193 -6.1193 -6.1055 -6.1055 -5.9957 -5.9957 -5.9821 -5.9821 -4.4725 -4.4725 -4.4692 -4.4692 -4.4041 -4.4041 -4.4032 -4.4032 -3.2759 -3.2759 -3.1405 -3.1405 -2.7875 -2.7875 -2.7297 -2.7297 -1.9192 -1.9192 -1.9004 -1.9004 -1.8912 -1.8912 -1.8799 -1.8799 -1.5663 -1.5663 -1.5432 -1.5432 -1.4900 -1.4900 -1.4774 -1.4774 -1.4544 -1.4544 -1.4349 -1.4349 -1.2418 -1.2418 -1.0788 -1.0788 -0.6485 -0.6485 -0.6466 -0.6466 -0.6124 -0.6124 -0.6103 -0.6103 0.0558 0.0558 0.0778 0.0778 0.1255 0.1255 0.1343 0.1343 1.7776 1.7776 1.7945 1.7945 1.8412 1.8412 1.8537 1.8537 2.6111 2.6111 2.6433 2.6433 2.7592 2.7592 2.7654 2.7654 3.3009 3.3010 3.3145 3.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0446-0.0000 ( 13549 PWs) bands (ev): -15.6245 -15.6245 -15.5561 -15.5561 -15.5282 -15.5282 -15.4585 -15.4585 -13.9667 -13.9667 -13.9314 -13.9314 -13.8841 -13.8841 -13.8459 -13.8459 -13.0840 -13.0840 -13.0703 -13.0703 -13.0670 -13.0670 -13.0552 -13.0552 -9.7159 -9.7159 -9.7083 -9.7083 -9.6852 -9.6852 -9.6798 -9.6798 -6.9367 -6.9367 -6.8839 -6.8839 -6.7986 -6.7986 -6.7436 -6.7436 -3.6658 -3.6658 -3.4096 -3.4096 -3.4001 -3.4001 -3.3640 -3.3640 -3.3435 -3.3435 -3.1528 -3.1528 -3.0136 -3.0136 -2.5001 -2.5001 -1.9297 -1.9297 -1.8991 -1.8991 -1.8860 -1.8860 -1.8654 -1.8654 -1.5756 -1.5756 -1.3561 -1.3561 -1.3020 -1.3020 -1.2709 -1.2709 -1.2640 -1.2640 -1.2184 -1.2184 -1.0554 -1.0554 -0.7064 -0.7064 -0.2711 -0.2711 -0.2550 -0.2550 -0.1925 -0.1925 -0.1805 -0.1805 0.3191 0.3191 0.3374 0.3374 0.3502 0.3502 0.3786 0.3786 0.9704 0.9704 1.0324 1.0324 1.1077 1.1077 1.1160 1.1160 2.4105 2.4105 2.4623 2.4623 2.6660 2.6660 2.6891 2.6891 3.7623 3.7623 3.8950 3.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0446 0.1387 ( 13547 PWs) bands (ev): -15.6139 -15.6139 -15.5852 -15.5852 -15.4988 -15.4988 -15.4694 -15.4694 -13.9603 -13.9603 -13.9439 -13.9439 -13.8709 -13.8709 -13.8530 -13.8530 -13.0820 -13.0820 -13.0759 -13.0759 -13.0619 -13.0619 -13.0566 -13.0566 -9.7147 -9.7147 -9.7098 -9.7098 -9.6842 -9.6842 -9.6804 -9.6804 -6.9270 -6.9270 -6.9014 -6.9014 -6.7805 -6.7805 -6.7539 -6.7539 -3.5961 -3.5961 -3.4371 -3.4371 -3.3995 -3.3995 -3.3633 -3.3633 -3.3538 -3.3538 -3.3370 -3.3370 -2.7829 -2.7829 -2.5738 -2.5738 -1.9215 -1.9215 -1.9054 -1.9054 -1.8824 -1.8824 -1.8723 -1.8723 -1.5444 -1.5444 -1.4450 -1.4450 -1.2972 -1.2972 -1.2833 -1.2833 -1.2501 -1.2501 -1.2271 -1.2271 -0.9344 -0.9344 -0.7728 -0.7728 -0.2670 -0.2670 -0.2588 -0.2588 -0.1889 -0.1889 -0.1827 -0.1827 0.3196 0.3196 0.3266 0.3266 0.3614 0.3614 0.3732 0.3732 0.9850 0.9850 1.0158 1.0158 1.1096 1.1096 1.1157 1.1157 2.4255 2.4255 2.4515 2.4515 2.6708 2.6708 2.6823 2.6823 3.7959 3.7959 3.8723 3.8723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2496-0.0000 ( 13552 PWs) bands (ev): -15.5302 -15.5302 -15.4689 -15.4689 -15.4386 -15.4386 -15.3761 -15.3761 -14.0775 -14.0775 -14.0162 -14.0162 -13.9869 -13.9869 -13.9234 -13.9234 -13.2392 -13.2392 -13.2192 -13.2192 -13.2020 -13.2020 -13.1855 -13.1855 -9.4903 -9.4903 -9.4868 -9.4868 -9.4517 -9.4517 -9.4462 -9.4462 -6.7045 -6.7045 -6.6716 -6.6716 -6.5772 -6.5772 -6.5446 -6.5446 -3.5750 -3.5750 -3.5658 -3.5658 -3.5205 -3.5205 -3.5101 -3.5101 -3.5059 -3.5059 -3.0695 -3.0695 -2.9478 -2.9478 -2.4198 -2.4198 -2.0758 -2.0758 -2.0646 -2.0646 -2.0576 -2.0576 -1.9874 -1.9874 -1.8955 -1.8955 -1.5957 -1.5957 -1.4884 -1.4884 -1.4746 -1.4746 -1.4584 -1.4584 -1.3257 -1.3257 -1.1747 -1.1747 -0.8268 -0.8268 -0.8071 -0.8071 -0.7181 -0.7181 -0.7153 -0.7153 -0.6968 -0.6968 -0.0544 -0.0544 0.0346 0.0346 0.3008 0.3008 0.3260 0.3260 1.6319 1.6319 1.7079 1.7079 1.7424 1.7424 1.7900 1.7900 2.5133 2.5133 2.6168 2.6168 2.8566 2.8566 2.9854 2.9854 3.6454 3.6454 3.6831 3.6831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2496 0.1387 ( 13551 PWs) bands (ev): -15.5204 -15.5204 -15.4943 -15.4943 -15.4129 -15.4129 -15.3862 -15.3862 -14.0678 -14.0678 -14.0418 -14.0418 -13.9607 -13.9607 -13.9336 -13.9336 -13.2356 -13.2356 -13.2264 -13.2264 -13.1957 -13.1957 -13.1883 -13.1883 -9.4895 -9.4895 -9.4877 -9.4877 -9.4502 -9.4502 -9.4475 -9.4475 -6.6977 -6.6977 -6.6817 -6.6817 -6.5672 -6.5672 -6.5513 -6.5513 -3.5684 -3.5684 -3.5659 -3.5659 -3.5114 -3.5114 -3.5104 -3.5104 -3.4557 -3.4557 -3.2770 -3.2770 -2.7262 -2.7262 -2.5095 -2.5095 -2.0737 -2.0737 -2.0697 -2.0697 -2.0314 -2.0314 -1.9996 -1.9996 -1.8349 -1.8349 -1.6837 -1.6837 -1.5101 -1.5101 -1.5010 -1.5010 -1.4255 -1.4255 -1.3849 -1.3849 -0.9907 -0.9907 -0.8214 -0.8214 -0.8117 -0.8117 -0.7803 -0.7803 -0.7165 -0.7165 -0.7138 -0.7138 -0.0417 -0.0417 0.0025 0.0025 0.3135 0.3135 0.3271 0.3271 1.6449 1.6449 1.6783 1.6783 1.7651 1.7651 1.7843 1.7843 2.5332 2.5332 2.5827 2.5827 2.8975 2.8975 2.9596 2.9596 3.6520 3.6520 3.6685 3.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4545-0.0000 ( 13571 PWs) bands (ev): -15.3395 -15.3395 -15.3089 -15.3089 -15.2702 -15.2702 -15.2412 -15.2412 -14.2082 -14.2082 -14.1492 -14.1492 -14.1447 -14.1447 -14.0805 -14.0805 -13.4731 -13.4731 -13.4520 -13.4520 -13.4303 -13.4303 -13.4135 -13.4135 -9.1715 -9.1715 -9.1608 -9.1608 -9.1368 -9.1368 -9.1241 -9.1241 -6.0044 -6.0044 -6.0032 -6.0032 -5.8907 -5.8907 -5.8877 -5.8877 -4.4377 -4.4377 -4.4162 -4.4162 -4.3681 -4.3681 -4.3475 -4.3475 -3.2061 -3.2061 -2.9461 -2.9461 -2.8107 -2.8107 -2.6318 -2.6318 -2.4339 -2.4339 -2.4225 -2.4225 -2.3710 -2.3710 -2.2992 -2.2992 -1.8187 -1.8187 -1.5766 -1.5766 -1.5133 -1.5133 -1.4249 -1.4249 -1.4010 -1.4010 -1.3446 -1.3446 -1.3384 -1.3384 -1.0827 -1.0827 -1.0707 -1.0707 -1.0514 -1.0514 -1.0005 -1.0005 -0.8952 -0.8952 -0.4262 -0.4262 -0.2901 -0.2901 0.0361 0.0361 0.0403 0.0403 2.2816 2.2816 2.3308 2.3308 2.3312 2.3312 2.3693 2.3693 2.7591 2.7591 2.8794 2.8794 2.9908 2.9908 3.0972 3.0972 3.1428 3.1428 3.1496 3.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4545 0.1387 ( 13582 PWs) bands (ev): -15.3338 -15.3338 -15.3195 -15.3195 -15.2600 -15.2600 -15.2465 -15.2465 -14.2003 -14.2003 -14.1783 -14.1783 -14.1143 -14.1143 -14.0897 -14.0897 -13.4691 -13.4691 -13.4593 -13.4593 -13.4241 -13.4241 -13.4164 -13.4164 -9.1697 -9.1697 -9.1641 -9.1641 -9.1329 -9.1329 -9.1266 -9.1266 -6.0042 -6.0042 -6.0034 -6.0034 -5.8900 -5.8900 -5.8884 -5.8884 -4.4334 -4.4334 -4.4230 -4.4230 -4.3615 -4.3615 -4.3515 -4.3515 -3.1617 -3.1617 -3.0471 -3.0471 -2.7227 -2.7227 -2.6458 -2.6458 -2.4398 -2.4398 -2.4095 -2.4095 -2.3760 -2.3760 -2.3264 -2.3264 -1.8003 -1.8003 -1.7205 -1.7205 -1.4278 -1.4278 -1.4235 -1.4235 -1.3471 -1.3471 -1.3366 -1.3366 -1.2691 -1.2691 -1.1168 -1.1168 -1.0568 -1.0568 -1.0397 -1.0397 -1.0064 -1.0064 -0.9633 -0.9633 -0.4022 -0.4022 -0.3341 -0.3341 0.0449 0.0449 0.0480 0.0480 2.2889 2.2889 2.3076 2.3076 2.3516 2.3516 2.3649 2.3649 2.7774 2.7774 2.8297 2.8297 3.0484 3.0484 3.0961 3.0961 3.1298 3.1298 3.1396 3.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3652 0.0000 ( 13556 PWs) bands (ev): -15.3581 -15.3581 -15.3199 -15.3199 -15.2907 -15.2907 -15.2559 -15.2559 -14.1002 -14.1002 -14.0788 -14.0788 -14.0763 -14.0763 -14.0465 -14.0465 -13.5310 -13.5310 -13.5219 -13.5219 -13.4804 -13.4804 -13.4695 -13.4695 -9.1742 -9.1742 -9.1552 -9.1552 -9.1398 -9.1398 -9.1200 -9.1200 -5.9586 -5.9586 -5.9187 -5.9187 -5.8237 -5.8237 -5.7810 -5.7810 -4.5986 -4.5986 -4.5721 -4.5721 -4.5458 -4.5458 -4.5148 -4.5148 -3.2244 -3.2244 -2.9599 -2.9599 -2.8361 -2.8361 -2.6935 -2.6935 -2.4035 -2.4035 -2.3744 -2.3744 -2.3380 -2.3380 -2.2719 -2.2719 -1.5968 -1.5968 -1.5267 -1.5267 -1.5051 -1.5051 -1.4555 -1.4555 -1.4224 -1.4224 -1.3473 -1.3473 -1.2525 -1.2525 -1.2208 -1.2208 -0.7520 -0.7520 -0.7376 -0.7376 -0.7293 -0.7293 -0.6902 -0.6902 -0.4483 -0.4483 -0.4238 -0.4238 -0.0016 -0.0016 0.0667 0.0667 1.7592 1.7592 1.7789 1.7789 1.8307 1.8307 1.8479 1.8479 2.8007 2.8007 2.9328 2.9328 2.9645 2.9645 3.1622 3.1622 3.4048 3.4049 3.4449 3.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3652 0.1387 ( 13548 PWs) bands (ev): -15.3515 -15.3515 -15.3342 -15.3342 -15.2772 -15.2772 -15.2617 -15.2617 -14.0977 -14.0977 -14.0898 -14.0898 -14.0632 -14.0632 -14.0510 -14.0510 -13.5290 -13.5290 -13.5246 -13.5246 -13.4774 -13.4774 -13.4719 -13.4719 -9.1735 -9.1735 -9.1578 -9.1578 -9.1367 -9.1367 -9.1213 -9.1213 -5.9524 -5.9524 -5.9291 -5.9291 -5.8122 -5.8122 -5.7883 -5.7883 -4.5943 -4.5943 -4.5819 -4.5819 -4.5348 -4.5348 -4.5203 -4.5203 -3.1740 -3.1740 -3.0519 -3.0519 -2.7812 -2.7812 -2.7198 -2.7198 -2.3965 -2.3965 -2.3765 -2.3765 -2.3325 -2.3325 -2.2839 -2.2839 -1.5599 -1.5599 -1.5312 -1.5312 -1.4847 -1.4847 -1.4535 -1.4535 -1.4200 -1.4200 -1.3305 -1.3305 -1.2917 -1.2917 -1.2327 -1.2327 -0.7525 -0.7525 -0.7468 -0.7468 -0.7148 -0.7148 -0.6974 -0.6974 -0.4513 -0.4513 -0.4379 -0.4379 0.0209 0.0209 0.0540 0.0540 1.7635 1.7635 1.7742 1.7742 1.8347 1.8347 1.8444 1.8444 2.8164 2.8164 2.8654 2.8654 3.0477 3.0477 3.1292 3.1292 3.4128 3.4128 3.4341 3.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1603-0.0000 ( 13561 PWs) bands (ev): -15.5481 -15.5481 -15.4828 -15.4828 -15.4579 -15.4579 -15.3925 -15.3925 -13.9552 -13.9552 -13.9406 -13.9406 -13.8760 -13.8760 -13.8564 -13.8564 -13.3291 -13.3291 -13.2989 -13.2989 -13.2968 -13.2968 -13.2669 -13.2669 -9.4882 -9.4882 -9.4697 -9.4697 -9.4549 -9.4549 -9.4370 -9.4370 -6.6856 -6.6856 -6.6316 -6.6316 -6.5420 -6.5420 -6.4849 -6.4849 -3.7875 -3.7875 -3.7463 -3.7463 -3.7398 -3.7398 -3.7009 -3.7009 -3.5499 -3.5499 -3.0821 -3.0821 -2.9698 -2.9698 -2.5503 -2.5503 -2.2240 -2.2240 -2.2015 -2.2015 -2.1841 -2.1841 -2.1655 -2.1655 -1.4296 -1.4296 -1.4141 -1.4141 -1.1283 -1.1283 -1.0355 -1.0355 -1.0321 -1.0321 -0.9576 -0.9576 -0.9313 -0.9313 -0.8255 -0.8255 -0.5058 -0.5058 -0.4905 -0.4905 -0.4655 -0.4655 -0.4542 -0.4542 -0.2084 -0.2084 -0.0365 -0.0365 0.1856 0.1856 0.2901 0.2901 0.9527 0.9527 1.0010 1.0010 1.0653 1.0653 1.0875 1.0875 2.6730 2.6730 2.7007 2.7007 2.8308 2.8308 2.8913 2.8913 3.8385 3.8385 3.8691 3.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1603 0.1387 ( 13561 PWs) bands (ev): -15.5380 -15.5380 -15.5107 -15.5107 -15.4300 -15.4300 -15.4026 -15.4026 -13.9523 -13.9523 -13.9449 -13.9449 -13.8704 -13.8704 -13.8605 -13.8605 -13.3251 -13.3251 -13.3131 -13.3131 -13.2827 -13.2827 -13.2708 -13.2708 -9.4882 -9.4882 -9.4697 -9.4697 -9.4548 -9.4548 -9.4371 -9.4371 -6.6767 -6.6767 -6.6481 -6.6481 -6.5245 -6.5245 -6.4948 -6.4948 -3.7853 -3.7853 -3.7573 -3.7573 -3.7293 -3.7293 -3.7025 -3.7025 -3.4809 -3.4809 -3.2919 -3.2919 -2.7741 -2.7741 -2.6112 -2.6112 -2.2119 -2.2119 -2.2008 -2.2008 -2.1757 -2.1757 -2.1613 -2.1613 -1.4556 -1.4556 -1.4422 -1.4422 -1.0645 -1.0645 -1.0345 -1.0345 -1.0214 -1.0214 -0.9678 -0.9678 -0.9232 -0.9232 -0.8683 -0.8683 -0.5024 -0.5024 -0.4937 -0.4937 -0.4633 -0.4633 -0.4563 -0.4563 -0.1705 -0.1705 -0.0874 -0.0874 0.2194 0.2194 0.2689 0.2689 0.9654 0.9654 0.9898 0.9898 1.0702 1.0702 1.0819 1.0819 2.6807 2.6807 2.6946 2.6946 2.8456 2.8456 2.8758 2.8758 3.8413 3.8414 3.8663 3.8668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.0893-0.0000 ( 13573 PWs) bands (ev): -15.4452 -15.4452 -15.4097 -15.4097 -15.3722 -15.3722 -15.3389 -15.3389 -14.1361 -14.1361 -14.0990 -14.0990 -14.0970 -14.0970 -14.0522 -14.0522 -13.2537 -13.2537 -13.2439 -13.2439 -13.2412 -13.2412 -13.2325 -13.2325 -9.4528 -9.4528 -9.4480 -9.4480 -9.4307 -9.4307 -9.4272 -9.4272 -6.1248 -6.1248 -6.0976 -6.0976 -6.0037 -6.0037 -5.9764 -5.9764 -4.4739 -4.4739 -4.4675 -4.4675 -4.4046 -4.4046 -4.4029 -4.4029 -3.3301 -3.3301 -3.0372 -3.0372 -2.8477 -2.8477 -2.7158 -2.7158 -1.9318 -1.9318 -1.8973 -1.8973 -1.8860 -1.8860 -1.8734 -1.8734 -1.5561 -1.5561 -1.5345 -1.5345 -1.4842 -1.4842 -1.4739 -1.4739 -1.4492 -1.4492 -1.4047 -1.4047 -1.3794 -1.3794 -1.0123 -1.0123 -0.6493 -0.6493 -0.6460 -0.6460 -0.6131 -0.6131 -0.6091 -0.6091 0.0490 0.0490 0.1040 0.1040 0.1083 0.1083 0.1365 0.1365 1.7713 1.7713 1.8058 1.8058 1.8325 1.8325 1.8579 1.8579 2.5919 2.5919 2.6538 2.6538 2.7621 2.7621 2.7690 2.7690 3.2979 3.2980 3.3198 3.3201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.0893 0.1387 ( 13554 PWs) bands (ev): -15.4387 -15.4387 -15.4224 -15.4224 -15.3601 -15.3601 -15.3448 -15.3448 -14.1314 -14.1314 -14.1180 -14.1180 -14.0761 -14.0761 -14.0588 -14.0588 -13.2522 -13.2522 -13.2481 -13.2481 -13.2373 -13.2373 -13.2337 -13.2337 -9.4520 -9.4520 -9.4490 -9.4490 -9.4299 -9.4299 -9.4278 -9.4278 -6.1193 -6.1193 -6.1055 -6.1055 -5.9957 -5.9957 -5.9821 -5.9821 -4.4724 -4.4724 -4.4692 -4.4692 -4.4041 -4.4041 -4.4032 -4.4032 -3.2759 -3.2759 -3.1405 -3.1405 -2.7875 -2.7875 -2.7297 -2.7297 -1.9191 -1.9191 -1.9004 -1.9004 -1.8911 -1.8911 -1.8799 -1.8799 -1.5663 -1.5663 -1.5432 -1.5432 -1.4900 -1.4900 -1.4774 -1.4774 -1.4544 -1.4544 -1.4349 -1.4349 -1.2418 -1.2418 -1.0788 -1.0788 -0.6485 -0.6485 -0.6466 -0.6466 -0.6124 -0.6124 -0.6103 -0.6103 0.0558 0.0558 0.0777 0.0777 0.1255 0.1255 0.1343 0.1343 1.7776 1.7776 1.7945 1.7945 1.8412 1.8412 1.8537 1.8537 2.6111 2.6111 2.6433 2.6433 2.7592 2.7592 2.7654 2.7654 3.3011 3.3012 3.3142 3.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2942-0.0000 ( 13571 PWs) bands (ev): -15.3395 -15.3395 -15.3090 -15.3090 -15.2702 -15.2702 -15.2412 -15.2412 -14.2082 -14.2082 -14.1491 -14.1491 -14.1446 -14.1446 -14.0805 -14.0805 -13.4731 -13.4731 -13.4520 -13.4520 -13.4303 -13.4303 -13.4136 -13.4136 -9.1716 -9.1716 -9.1608 -9.1608 -9.1368 -9.1368 -9.1241 -9.1241 -6.0044 -6.0044 -6.0032 -6.0032 -5.8907 -5.8907 -5.8877 -5.8877 -4.4377 -4.4377 -4.4162 -4.4162 -4.3680 -4.3680 -4.3474 -4.3474 -3.2061 -3.2061 -2.9461 -2.9461 -2.8107 -2.8107 -2.6318 -2.6318 -2.4339 -2.4339 -2.4225 -2.4225 -2.3711 -2.3711 -2.2992 -2.2992 -1.8187 -1.8187 -1.5766 -1.5766 -1.5133 -1.5133 -1.4249 -1.4249 -1.4010 -1.4010 -1.3446 -1.3446 -1.3384 -1.3384 -1.0827 -1.0827 -1.0707 -1.0707 -1.0514 -1.0514 -1.0005 -1.0005 -0.8952 -0.8952 -0.4262 -0.4262 -0.2901 -0.2901 0.0361 0.0361 0.0403 0.0403 2.2816 2.2816 2.3308 2.3308 2.3312 2.3312 2.3693 2.3693 2.7591 2.7591 2.8794 2.8794 2.9907 2.9907 3.0972 3.0972 3.1428 3.1428 3.1496 3.1496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2942 0.1387 ( 13582 PWs) bands (ev): -15.3338 -15.3338 -15.3195 -15.3195 -15.2600 -15.2600 -15.2465 -15.2465 -14.2003 -14.2003 -14.1782 -14.1782 -14.1143 -14.1143 -14.0897 -14.0897 -13.4692 -13.4692 -13.4593 -13.4593 -13.4241 -13.4241 -13.4165 -13.4165 -9.1697 -9.1697 -9.1641 -9.1641 -9.1329 -9.1329 -9.1266 -9.1266 -6.0042 -6.0042 -6.0034 -6.0034 -5.8900 -5.8900 -5.8884 -5.8884 -4.4334 -4.4334 -4.4230 -4.4230 -4.3615 -4.3615 -4.3515 -4.3515 -3.1617 -3.1617 -3.0471 -3.0471 -2.7227 -2.7227 -2.6458 -2.6458 -2.4398 -2.4398 -2.4095 -2.4095 -2.3760 -2.3760 -2.3264 -2.3264 -1.8003 -1.8003 -1.7204 -1.7204 -1.4278 -1.4278 -1.4235 -1.4235 -1.3471 -1.3471 -1.3366 -1.3366 -1.2691 -1.2691 -1.1168 -1.1168 -1.0569 -1.0569 -1.0397 -1.0397 -1.0064 -1.0064 -0.9633 -0.9633 -0.4022 -0.4022 -0.3341 -0.3341 0.0449 0.0449 0.0479 0.0479 2.2889 2.2889 2.3077 2.3077 2.3517 2.3517 2.3649 2.3649 2.7774 2.7774 2.8297 2.8297 3.0484 3.0484 3.0961 3.0961 3.1298 3.1298 3.1396 3.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4991-0.0000 ( 13584 PWs) bands (ev): -15.1150 -15.1150 -15.0947 -15.0947 -15.0647 -15.0647 -15.0454 -15.0454 -14.3295 -14.3295 -14.2419 -14.2419 -14.2326 -14.2326 -14.1414 -14.1414 -13.8197 -13.8197 -13.7719 -13.7719 -13.7625 -13.7625 -13.7220 -13.7220 -8.7264 -8.7264 -8.7094 -8.7094 -8.6919 -8.6919 -8.6731 -8.6731 -5.6323 -5.6323 -5.5940 -5.5940 -5.5378 -5.5378 -5.4920 -5.4920 -4.5619 -4.5619 -4.5402 -4.5402 -4.4855 -4.4855 -4.4620 -4.4620 -3.2056 -3.2056 -3.1569 -3.1569 -3.1371 -3.1371 -3.1198 -3.1198 -2.8414 -2.8414 -2.6535 -2.6535 -2.6168 -2.6168 -2.4365 -2.4365 -2.2726 -2.2726 -2.1500 -2.1500 -2.1382 -2.1382 -1.9886 -1.9886 -1.9447 -1.9447 -1.6561 -1.6561 -1.5943 -1.5943 -1.0377 -1.0377 -0.8661 -0.8661 -0.6545 -0.6545 -0.6462 -0.6462 -0.6257 -0.6257 -0.6207 -0.6207 -0.5797 -0.5797 -0.3616 -0.3616 -0.2439 -0.2439 2.6136 2.6136 2.6232 2.6232 2.6837 2.6837 2.7022 2.7022 2.8836 2.8836 2.9312 2.9312 2.9484 2.9484 2.9936 2.9936 3.1081 3.1081 3.2704 3.2705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4991 0.1387 ( 13598 PWs) bands (ev): -15.1111 -15.1111 -15.1015 -15.1015 -15.0581 -15.0581 -15.0491 -15.0491 -14.3174 -14.3174 -14.2840 -14.2840 -14.1896 -14.1896 -14.1544 -14.1544 -13.8123 -13.8123 -13.7929 -13.7929 -13.7433 -13.7433 -13.7275 -13.7275 -8.7235 -8.7235 -8.7158 -8.7158 -8.6851 -8.6851 -8.6765 -8.6765 -5.6254 -5.6254 -5.6076 -5.6076 -5.5223 -5.5223 -5.5007 -5.5007 -4.5576 -4.5576 -4.5471 -4.5471 -4.4782 -4.4782 -4.4668 -4.4668 -3.1922 -3.1922 -3.1647 -3.1647 -3.1388 -3.1388 -3.1321 -3.1321 -2.7997 -2.7997 -2.7167 -2.7167 -2.5623 -2.5623 -2.4868 -2.4868 -2.1907 -2.1907 -2.1270 -2.1270 -2.0852 -2.0852 -2.0266 -2.0266 -1.9612 -1.9612 -1.9600 -1.9600 -1.2632 -1.2632 -0.9776 -0.9776 -0.9605 -0.9605 -0.7757 -0.7757 -0.6496 -0.6496 -0.6372 -0.6372 -0.6052 -0.6052 -0.5871 -0.5871 -0.2979 -0.2979 -0.2504 -0.2504 2.6156 2.6156 2.6203 2.6203 2.6889 2.6889 2.6981 2.6981 2.8910 2.8910 2.9109 2.9109 2.9681 2.9681 2.9868 2.9868 3.1309 3.1309 3.1951 3.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3206-0.0000 ( 13562 PWs) bands (ev): -15.1323 -15.1323 -15.1066 -15.1066 -15.0892 -15.0892 -15.0709 -15.0709 -14.1943 -14.1943 -14.1525 -14.1525 -14.1517 -14.1517 -14.1139 -14.1139 -13.8875 -13.8875 -13.8421 -13.8421 -13.8187 -13.8187 -13.7902 -13.7902 -8.7316 -8.7316 -8.7102 -8.7102 -8.6944 -8.6944 -8.6720 -8.6720 -5.5063 -5.5063 -5.4571 -5.4571 -5.3698 -5.3698 -5.3161 -5.3161 -4.8262 -4.8262 -4.7890 -4.7890 -4.7810 -4.7810 -4.7441 -4.7441 -3.0137 -3.0137 -2.9939 -2.9939 -2.9349 -2.9349 -2.9042 -2.9042 -2.8357 -2.8357 -2.7865 -2.7865 -2.6328 -2.6328 -2.5811 -2.5811 -2.3071 -2.3071 -2.2500 -2.2500 -2.1244 -2.1244 -2.0874 -2.0874 -1.7891 -1.7891 -1.5849 -1.5849 -1.5367 -1.5367 -1.0498 -1.0498 -1.0401 -1.0401 -0.7379 -0.7379 -0.4854 -0.4854 -0.4638 -0.4638 -0.4482 -0.4482 -0.4188 -0.4188 -0.3034 -0.3034 -0.2595 -0.2595 2.1079 2.1079 2.1139 2.1139 2.1896 2.1896 2.1942 2.1942 3.1267 3.1267 3.2171 3.2171 3.2927 3.2927 3.3034 3.3034 3.3135 3.3135 3.3604 3.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3206 0.1387 ( 13556 PWs) bands (ev): -15.1277 -15.1277 -15.1159 -15.1159 -15.0817 -15.0817 -15.0736 -15.0736 -14.1885 -14.1885 -14.1720 -14.1720 -14.1334 -14.1334 -14.1188 -14.1188 -13.8788 -13.8788 -13.8582 -13.8582 -13.8067 -13.8067 -13.7945 -13.7945 -8.7301 -8.7301 -8.7148 -8.7148 -8.6892 -8.6892 -8.6740 -8.6740 -5.5008 -5.5008 -5.4681 -5.4681 -5.3571 -5.3571 -5.3233 -5.3233 -4.8214 -4.8214 -4.8046 -4.8046 -4.7654 -4.7654 -4.7489 -4.7489 -3.0157 -3.0157 -2.9972 -2.9972 -2.9299 -2.9299 -2.9018 -2.9018 -2.8135 -2.8135 -2.7871 -2.7871 -2.6348 -2.6348 -2.6030 -2.6030 -2.2894 -2.2894 -2.2221 -2.2221 -2.2084 -2.2084 -2.1145 -2.1145 -1.7288 -1.7288 -1.6262 -1.6262 -1.4059 -1.4059 -1.1716 -1.1716 -0.9594 -0.9594 -0.8058 -0.8058 -0.4814 -0.4814 -0.4722 -0.4722 -0.4372 -0.4372 -0.4239 -0.4239 -0.2804 -0.2804 -0.2597 -0.2597 2.1093 2.1093 2.1136 2.1136 2.1892 2.1892 2.1936 2.1936 3.1423 3.1423 3.1839 3.1839 3.2899 3.2899 3.2983 3.2983 3.3428 3.3428 3.3590 3.3590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1156-0.0000 ( 13556 PWs) bands (ev): -15.3581 -15.3581 -15.3199 -15.3199 -15.2907 -15.2907 -15.2559 -15.2559 -14.1001 -14.1001 -14.0787 -14.0787 -14.0763 -14.0763 -14.0464 -14.0464 -13.5310 -13.5310 -13.5220 -13.5220 -13.4805 -13.4805 -13.4696 -13.4696 -9.1742 -9.1742 -9.1552 -9.1552 -9.1398 -9.1398 -9.1200 -9.1200 -5.9586 -5.9586 -5.9187 -5.9187 -5.8237 -5.8237 -5.7810 -5.7810 -4.5986 -4.5986 -4.5721 -4.5721 -4.5458 -4.5458 -4.5148 -4.5148 -3.2244 -3.2244 -2.9599 -2.9599 -2.8361 -2.8361 -2.6935 -2.6935 -2.4035 -2.4035 -2.3744 -2.3744 -2.3380 -2.3380 -2.2719 -2.2719 -1.5968 -1.5968 -1.5267 -1.5267 -1.5051 -1.5051 -1.4555 -1.4555 -1.4224 -1.4224 -1.3473 -1.3473 -1.2524 -1.2524 -1.2208 -1.2208 -0.7520 -0.7520 -0.7376 -0.7376 -0.7293 -0.7293 -0.6902 -0.6902 -0.4484 -0.4484 -0.4238 -0.4238 -0.0016 -0.0016 0.0667 0.0667 1.7592 1.7592 1.7789 1.7789 1.8307 1.8307 1.8480 1.8480 2.8006 2.8006 2.9328 2.9328 2.9645 2.9645 3.1622 3.1622 3.4048 3.4048 3.4449 3.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1156 0.1387 ( 13548 PWs) bands (ev): -15.3515 -15.3515 -15.3342 -15.3342 -15.2772 -15.2772 -15.2617 -15.2617 -14.0977 -14.0977 -14.0897 -14.0897 -14.0632 -14.0632 -14.0509 -14.0509 -13.5291 -13.5291 -13.5246 -13.5246 -13.4774 -13.4774 -13.4720 -13.4720 -9.1735 -9.1735 -9.1578 -9.1578 -9.1367 -9.1367 -9.1213 -9.1213 -5.9524 -5.9524 -5.9291 -5.9291 -5.8122 -5.8122 -5.7883 -5.7883 -4.5943 -4.5943 -4.5819 -4.5819 -4.5348 -4.5348 -4.5203 -4.5203 -3.1740 -3.1740 -3.0519 -3.0519 -2.7812 -2.7812 -2.7198 -2.7198 -2.3965 -2.3965 -2.3765 -2.3765 -2.3325 -2.3325 -2.2839 -2.2839 -1.5599 -1.5599 -1.5312 -1.5312 -1.4847 -1.4847 -1.4535 -1.4535 -1.4200 -1.4200 -1.3304 -1.3304 -1.2917 -1.2917 -1.2327 -1.2327 -0.7526 -0.7526 -0.7468 -0.7468 -0.7148 -0.7148 -0.6974 -0.6974 -0.4514 -0.4514 -0.4379 -0.4379 0.0209 0.0209 0.0539 0.0539 1.7636 1.7636 1.7742 1.7742 1.8347 1.8347 1.8444 1.8444 2.8164 2.8164 2.8654 2.8654 3.0477 3.0477 3.1292 3.1292 3.4127 3.4127 3.4340 3.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6322 ev ! total energy = -343.39673146 Ry Harris-Foulkes estimate = -343.39673147 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -148.45955720 Ry hartree contribution = 106.92391884 Ry xc contribution = -103.51757822 Ry ewald contribution = -198.34350903 Ry smearing contrib. (-TS) = -0.00000585 Ry convergence has been achieved in 12 iterations Writing output data file C2SeN2.save init_run : 5.20s CPU 5.32s WALL ( 1 calls) electrons : 165.80s CPU 167.72s WALL ( 1 calls) Called by init_run: wfcinit : 4.91s CPU 4.97s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 146.75s CPU 148.35s WALL ( 12 calls) sum_band : 18.36s CPU 18.62s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.13s WALL ( 13 calls) newd : 0.37s CPU 0.38s WALL ( 13 calls) mix_rho : 0.09s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 650 calls) cegterg : 144.36s CPU 145.72s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.71s WALL ( 312 calls) addusdens : 0.33s CPU 0.33s WALL ( 12 calls) Called by *egterg: h_psi : 93.27s CPU 94.56s WALL ( 1304 calls) s_psi : 5.67s CPU 5.68s WALL ( 1304 calls) g_psi : 0.15s CPU 0.15s WALL ( 966 calls) cdiaghg : 31.82s CPU 31.90s WALL ( 1278 calls) cegterg:over : 7.18s CPU 7.18s WALL ( 966 calls) cegterg:upda : 4.75s CPU 4.74s WALL ( 966 calls) cegterg:last : 1.78s CPU 1.79s WALL ( 312 calls) cdiaghg:chol : 1.46s CPU 1.47s WALL ( 1278 calls) cdiaghg:inve : 1.02s CPU 1.07s WALL ( 1278 calls) cdiaghg:para : 2.26s CPU 2.23s WALL ( 2556 calls) Called by h_psi: h_psi:vloc : 80.30s CPU 81.47s WALL ( 1304 calls) h_psi:vnl : 12.62s CPU 12.77s WALL ( 1304 calls) add_vuspsi : 5.62s CPU 5.60s WALL ( 1304 calls) General routines calbec : 9.45s CPU 9.63s WALL ( 1616 calls) fft : 0.36s CPU 0.34s WALL ( 387 calls) ffts : 0.02s CPU 0.04s WALL ( 100 calls) fftw : 88.81s CPU 90.14s WALL ( 489772 calls) interpolate : 0.12s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 53.99s CPU 54.74s WALL ( 490259 calls) PWSCF : 2m59.66s CPU 3m 5.41s WALL This run was terminated on: 4:27:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=