Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:19 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 65 64 17 2973 2872 406 Max 66 65 18 2979 2896 411 Sum 4729 4639 1261 214239 207583 29363 bravais-lattice index = 14 lattice parameter (alat) = 14.4795 a.u. unit-cell volume = 2146.5623 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 5 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 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)= 14.479476 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for 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 PseudoPot. # 4 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Mn 15.00 54.93800 Mn( 1.00) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 214239 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 207583 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 726, 110) NL pseudopotentials 1.65 Mb ( 363, 298) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2979) G-vector shells 0.01 Mb ( 950) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 726, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.00 Mb ( 298, 2, 110) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 91.95958, renormalised to 92.00000 Starting wfc are 146 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -605.35350435 Ry Harris-Foulkes estimate = -614.54862197 Ry estimated scf accuracy < 11.05394128 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 42.8 secs total energy = -603.84532042 Ry Harris-Foulkes estimate = -634.30240121 Ry estimated scf accuracy < 104.90291112 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 57.4 secs total energy = -611.94867992 Ry Harris-Foulkes estimate = -613.47200698 Ry estimated scf accuracy < 14.99886822 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 68.5 secs total energy = -612.34247961 Ry Harris-Foulkes estimate = -612.79424063 Ry estimated scf accuracy < 5.49788868 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -612.62786286 Ry Harris-Foulkes estimate = -612.70805519 Ry estimated scf accuracy < 1.77292088 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 1.0 total cpu time spent up to now is 90.1 secs total energy = -612.58610097 Ry Harris-Foulkes estimate = -612.64702662 Ry estimated scf accuracy < 0.79890372 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.8 secs total energy = -612.58492224 Ry Harris-Foulkes estimate = -612.64697231 Ry estimated scf accuracy < 1.92810955 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 1.0 total cpu time spent up to now is 111.7 secs total energy = -612.62731651 Ry Harris-Foulkes estimate = -612.63120586 Ry estimated scf accuracy < 0.18952000 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.2 total cpu time spent up to now is 122.5 secs total energy = -612.62674961 Ry Harris-Foulkes estimate = -612.62838502 Ry estimated scf accuracy < 0.05306269 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 3.2 total cpu time spent up to now is 134.5 secs total energy = -612.62746393 Ry Harris-Foulkes estimate = -612.62750549 Ry estimated scf accuracy < 0.00084958 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 11.4 total cpu time spent up to now is 152.0 secs total energy = -612.62757030 Ry Harris-Foulkes estimate = -612.62756663 Ry estimated scf accuracy < 0.00034022 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 162.8 secs total energy = -612.62753187 Ry Harris-Foulkes estimate = -612.62757232 Ry estimated scf accuracy < 0.00073249 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 173.6 secs total energy = -612.62755454 Ry Harris-Foulkes estimate = -612.62756542 Ry estimated scf accuracy < 0.00028113 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 184.4 secs total energy = -612.62755959 Ry Harris-Foulkes estimate = -612.62756003 Ry estimated scf accuracy < 0.00000108 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.6 total cpu time spent up to now is 200.4 secs total energy = -612.62755987 Ry Harris-Foulkes estimate = -612.62756045 Ry estimated scf accuracy < 0.00001891 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 212.1 secs total energy = -612.62755997 Ry Harris-Foulkes estimate = -612.62756007 Ry estimated scf accuracy < 0.00000209 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 222.8 secs total energy = -612.62756003 Ry Harris-Foulkes estimate = -612.62756003 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 235.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25893 PWs) bands (ev): -77.3471 -77.3471 -69.6768 -69.6768 -47.0680 -47.0680 -45.8566 -45.8566 -45.8566 -45.8566 -41.7037 -41.7037 -40.7208 -40.7208 -40.7208 -40.7208 -18.2604 -18.2604 -16.2813 -16.2813 -16.1416 -16.1416 -16.1407 -16.1407 -16.1407 -16.1407 -16.0962 -16.0962 -16.0962 -16.0962 -7.0283 -7.0283 -6.5080 -6.5080 -5.6359 -5.6359 -5.6359 -5.6359 -4.8012 -4.8012 -4.7524 -4.7524 -4.7524 -4.7524 -4.7224 -4.7224 -4.7224 -4.7224 -4.3277 -4.3277 -2.8857 -2.8857 -2.8408 -2.8408 -2.8408 -2.8408 -2.6082 -2.6082 -2.6082 -2.6082 -2.2721 -2.2721 -2.2382 -2.2382 -2.2382 -2.2382 -1.9761 -1.9761 -1.9761 -1.9761 -1.9695 -1.9695 -1.6797 -1.6797 -1.6548 -1.6548 -1.6548 -1.6548 -1.5403 -1.5403 -1.5331 -1.5331 -1.5331 -1.5331 0.8007 0.8007 0.8007 0.8007 0.8477 0.8477 1.8894 1.8894 1.8894 1.8894 1.9458 1.9458 2.9434 2.9434 2.9434 2.9434 5.1788 5.1788 5.1788 5.1788 5.8677 5.8677 5.8677 5.8677 5.8713 5.8713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 25996 PWs) bands (ev): -77.3490 -77.3490 -69.6783 -69.6783 -47.0681 -47.0681 -45.8567 -45.8567 -45.8567 -45.8567 -41.7039 -41.7039 -40.7211 -40.7211 -40.7210 -40.7210 -18.2595 -18.2595 -16.2652 -16.2652 -16.1603 -16.1603 -16.1353 -16.1353 -16.1348 -16.1348 -16.1025 -16.1025 -16.1024 -16.1024 -7.0178 -7.0178 -6.3591 -6.3591 -5.6233 -5.6233 -5.6170 -5.6170 -5.2765 -5.2765 -4.7711 -4.7711 -4.7524 -4.7524 -4.7120 -4.7120 -4.7048 -4.7048 -3.8403 -3.8403 -2.9148 -2.9148 -2.8016 -2.8016 -2.7782 -2.7779 -2.6512 -2.6512 -2.6451 -2.6448 -2.3572 -2.3572 -2.3253 -2.3253 -2.3139 -2.3138 -2.1067 -2.1064 -2.1047 -2.1047 -1.9235 -1.9235 -1.7676 -1.7676 -1.7564 -1.7555 -1.7347 -1.7347 -1.5948 -1.5948 -1.3954 -1.3954 -1.3860 -1.3856 0.9934 0.9934 1.0038 1.0040 1.0492 1.0492 1.7554 1.7554 1.7593 1.7595 1.8115 1.8115 2.9842 2.9842 2.9862 2.9863 5.1363 5.1363 5.1385 5.1396 5.9506 5.9506 6.0127 6.0158 6.0208 6.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 25966 PWs) bands (ev): -77.3484 -77.3484 -69.6778 -69.6778 -47.0681 -47.0681 -45.8567 -45.8567 -45.8567 -45.8567 -41.7038 -41.7038 -40.7210 -40.7210 -40.7209 -40.7209 -18.2586 -18.2586 -16.2384 -16.2384 -16.1901 -16.1901 -16.1246 -16.1246 -16.1241 -16.1241 -16.1135 -16.1135 -16.1134 -16.1134 -7.0071 -7.0071 -5.9695 -5.9695 -5.9244 -5.9244 -5.5976 -5.5976 -5.5215 -5.5215 -4.7594 -4.7594 -4.7510 -4.7510 -4.6987 -4.6987 -4.6870 -4.6870 -3.4553 -3.4553 -3.0513 -3.0513 -2.7075 -2.7075 -2.6804 -2.6804 -2.6610 -2.6610 -2.6544 -2.6544 -2.4569 -2.4569 -2.4380 -2.4380 -2.4347 -2.4347 -2.2885 -2.2885 -2.2827 -2.2827 -1.8419 -1.8419 -1.8096 -1.8096 -1.7346 -1.7346 -1.7268 -1.7268 -1.6854 -1.6854 -1.3453 -1.3453 -1.3351 -1.3351 1.3414 1.3414 1.3447 1.3447 1.4044 1.4044 1.4705 1.4705 1.4980 1.4980 1.5324 1.5324 3.0444 3.0444 3.0481 3.0481 5.0939 5.0939 5.0990 5.0990 6.0633 6.0633 6.1589 6.1589 6.1699 6.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9970 0.9970 0.9641 0.9641 0.0000 0.0000 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 0.2887-0.1021 ( 25996 PWs) bands (ev): -77.3490 -77.3490 -69.6783 -69.6783 -47.0681 -47.0681 -45.8567 -45.8567 -45.8567 -45.8567 -41.7039 -41.7039 -40.7211 -40.7211 -40.7210 -40.7210 -18.2595 -18.2595 -16.2652 -16.2652 -16.1603 -16.1603 -16.1353 -16.1353 -16.1348 -16.1348 -16.1025 -16.1025 -16.1024 -16.1024 -7.0178 -7.0178 -6.3591 -6.3591 -5.6233 -5.6233 -5.6170 -5.6170 -5.2765 -5.2765 -4.7711 -4.7711 -4.7524 -4.7524 -4.7120 -4.7120 -4.7048 -4.7048 -3.8403 -3.8403 -2.9148 -2.9148 -2.8016 -2.8016 -2.7782 -2.7779 -2.6512 -2.6512 -2.6451 -2.6448 -2.3572 -2.3572 -2.3253 -2.3253 -2.3139 -2.3138 -2.1067 -2.1064 -2.1047 -2.1047 -1.9235 -1.9235 -1.7676 -1.7676 -1.7564 -1.7555 -1.7347 -1.7347 -1.5948 -1.5948 -1.3954 -1.3954 -1.3860 -1.3856 0.9934 0.9934 1.0038 1.0040 1.0492 1.0492 1.7554 1.7554 1.7593 1.7595 1.8115 1.8115 2.9842 2.9842 2.9862 2.9863 5.1363 5.1363 5.1385 5.1396 5.9506 5.9506 6.0127 6.0158 6.0208 6.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 25869 PWs) bands (ev): -77.3466 -77.3466 -69.6763 -69.6763 -47.0680 -47.0680 -45.8566 -45.8566 -45.8566 -45.8566 -41.7036 -41.7036 -40.7207 -40.7207 -40.7207 -40.7207 -18.2592 -18.2592 -16.2611 -16.2611 -16.1482 -16.1482 -16.1419 -16.1419 -16.1414 -16.1414 -16.1131 -16.1131 -16.0959 -16.0959 -7.0141 -7.0141 -6.3344 -6.3344 -5.6324 -5.6324 -5.6013 -5.6013 -5.2916 -5.2916 -4.7650 -4.7650 -4.7426 -4.7426 -4.7241 -4.7241 -4.7045 -4.7045 -3.8032 -3.8032 -2.9189 -2.9189 -2.7800 -2.7800 -2.7585 -2.7585 -2.7474 -2.7474 -2.6046 -2.6046 -2.4968 -2.4968 -2.3109 -2.3109 -2.2960 -2.2960 -2.1271 -2.1271 -2.1173 -2.1173 -1.9980 -1.9980 -1.8924 -1.8924 -1.8872 -1.8872 -1.5370 -1.5370 -1.4413 -1.4413 -1.3742 -1.3742 -1.3633 -1.3633 0.8246 0.8246 1.1496 1.1496 1.1853 1.1853 1.6961 1.6961 1.7266 1.7266 1.9095 1.9095 2.9398 2.9398 3.0259 3.0259 5.0646 5.0646 5.2260 5.2260 5.9465 5.9465 6.0624 6.0624 6.0691 6.0691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 25949 PWs) bands (ev): -77.3481 -77.3481 -69.6775 -69.6775 -47.0680 -47.0680 -45.8567 -45.8567 -45.8567 -45.8567 -41.7038 -41.7038 -40.7209 -40.7209 -40.7209 -40.7209 -18.2583 -18.2583 -16.2373 -16.2373 -16.1763 -16.1763 -16.1359 -16.1359 -16.1330 -16.1330 -16.1208 -16.1208 -16.1019 -16.1019 -7.0050 -7.0018 -6.0923 -6.0836 -5.7917 -5.7807 -5.5745 -5.5717 -5.5139 -5.4928 -4.7515 -4.7512 -4.7358 -4.7343 -4.7066 -4.7063 -4.6904 -4.6902 -3.4974 -3.4941 -3.0117 -3.0102 -2.8507 -2.8484 -2.7414 -2.7360 -2.6763 -2.6761 -2.6164 -2.6162 -2.5708 -2.5677 -2.4303 -2.4302 -2.3646 -2.3637 -2.2959 -2.2956 -2.2402 -2.2374 -2.0389 -2.0379 -1.9075 -1.9040 -1.8695 -1.8658 -1.6394 -1.6389 -1.4112 -1.4104 -1.2869 -1.2867 -1.2225 -1.2220 1.0187 1.0188 1.3735 1.3735 1.4147 1.4154 1.5385 1.5386 1.5676 1.5679 1.7770 1.7773 2.9895 2.9895 3.0242 3.0242 5.0651 5.0664 5.1800 5.1804 6.0199 6.0218 6.2262 6.2267 6.2384 6.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9450 0.9445 0.6690 0.6642 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 25973 PWs) bands (ev): -77.3486 -77.3486 -69.6779 -69.6779 -47.0681 -47.0681 -45.8567 -45.8567 -45.8567 -45.8567 -41.7038 -41.7038 -40.7210 -40.7210 -40.7209 -40.7209 -18.2586 -18.2586 -16.2442 -16.2442 -16.1749 -16.1748 -16.1416 -16.1416 -16.1244 -16.1244 -16.1134 -16.1134 -16.1057 -16.1057 -7.0087 -7.0054 -6.1523 -6.1453 -5.7375 -5.7212 -5.5869 -5.5811 -5.5160 -5.4877 -4.7568 -4.7564 -4.7315 -4.7310 -4.7185 -4.7164 -4.6916 -4.6912 -3.5531 -3.5514 -2.9551 -2.9544 -2.8463 -2.8447 -2.7014 -2.6968 -2.6787 -2.6785 -2.6695 -2.6687 -2.5031 -2.5028 -2.4508 -2.4423 -2.3139 -2.3117 -2.2572 -2.2513 -2.1858 -2.1853 -2.0492 -2.0482 -1.8887 -1.8877 -1.7445 -1.7423 -1.6576 -1.6562 -1.5684 -1.5674 -1.3390 -1.3389 -1.2437 -1.2435 1.1463 1.1464 1.1822 1.1825 1.3620 1.3634 1.4980 1.4985 1.6886 1.6887 1.7261 1.7265 2.9828 2.9829 3.0466 3.0466 5.0921 5.0928 5.1376 5.1384 6.0176 6.0196 6.1524 6.1549 6.1988 6.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9969 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 25966 PWs) bands (ev): -77.3484 -77.3484 -69.6778 -69.6778 -47.0681 -47.0681 -45.8567 -45.8567 -45.8567 -45.8567 -41.7038 -41.7038 -40.7210 -40.7210 -40.7209 -40.7209 -18.2586 -18.2586 -16.2384 -16.2384 -16.1901 -16.1901 -16.1246 -16.1246 -16.1241 -16.1241 -16.1135 -16.1135 -16.1134 -16.1134 -7.0071 -7.0071 -5.9695 -5.9695 -5.9244 -5.9244 -5.5976 -5.5976 -5.5215 -5.5215 -4.7594 -4.7594 -4.7510 -4.7510 -4.6987 -4.6987 -4.6870 -4.6870 -3.4553 -3.4553 -3.0513 -3.0513 -2.7075 -2.7075 -2.6804 -2.6804 -2.6610 -2.6610 -2.6544 -2.6544 -2.4569 -2.4569 -2.4380 -2.4380 -2.4347 -2.4347 -2.2885 -2.2885 -2.2827 -2.2827 -1.8419 -1.8419 -1.8096 -1.8096 -1.7346 -1.7346 -1.7268 -1.7268 -1.6854 -1.6854 -1.3453 -1.3453 -1.3351 -1.3351 1.3414 1.3414 1.3447 1.3447 1.4044 1.4044 1.4705 1.4705 1.4980 1.4980 1.5324 1.5324 3.0444 3.0444 3.0481 3.0481 5.0939 5.0939 5.0990 5.0990 6.0633 6.0633 6.1589 6.1589 6.1699 6.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9970 0.9970 0.9641 0.9641 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 25949 PWs) bands (ev): -77.3481 -77.3481 -69.6775 -69.6775 -47.0680 -47.0680 -45.8567 -45.8567 -45.8567 -45.8567 -41.7038 -41.7038 -40.7209 -40.7209 -40.7209 -40.7209 -18.2583 -18.2583 -16.2373 -16.2373 -16.1763 -16.1763 -16.1359 -16.1359 -16.1330 -16.1330 -16.1208 -16.1208 -16.1019 -16.1019 -7.0050 -7.0018 -6.0923 -6.0836 -5.7917 -5.7807 -5.5745 -5.5717 -5.5139 -5.4928 -4.7515 -4.7512 -4.7358 -4.7343 -4.7066 -4.7063 -4.6904 -4.6902 -3.4974 -3.4941 -3.0117 -3.0102 -2.8507 -2.8484 -2.7414 -2.7360 -2.6763 -2.6761 -2.6164 -2.6162 -2.5708 -2.5677 -2.4303 -2.4302 -2.3646 -2.3637 -2.2959 -2.2956 -2.2402 -2.2374 -2.0389 -2.0379 -1.9075 -1.9040 -1.8695 -1.8658 -1.6394 -1.6389 -1.4112 -1.4104 -1.2869 -1.2867 -1.2225 -1.2220 1.0187 1.0188 1.3735 1.3735 1.4147 1.4154 1.5385 1.5386 1.5676 1.5679 1.7770 1.7773 2.9895 2.9895 3.0242 3.0242 5.0651 5.0664 5.1800 5.1804 6.0199 6.0218 6.2262 6.2267 6.2384 6.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9450 0.9445 0.6690 0.6642 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 25942 PWs) bands (ev): -77.3479 -77.3479 -69.6774 -69.6774 -47.0680 -47.0680 -45.8567 -45.8567 -45.8567 -45.8567 -41.7037 -41.7037 -40.7209 -40.7209 -40.7209 -40.7209 -18.2580 -18.2580 -16.2357 -16.2357 -16.1498 -16.1498 -16.1426 -16.1426 -16.1420 -16.1420 -16.1408 -16.1408 -16.0955 -16.0955 -6.9997 -6.9997 -6.1384 -6.1384 -5.7284 -5.7284 -5.5649 -5.5649 -5.4470 -5.4470 -4.7454 -4.7454 -4.7338 -4.7338 -4.7253 -4.7253 -4.6701 -4.6701 -3.5472 -3.5472 -3.0410 -3.0410 -2.8859 -2.8859 -2.7933 -2.7933 -2.6290 -2.6290 -2.6221 -2.6221 -2.6038 -2.6038 -2.3872 -2.3872 -2.3860 -2.3860 -2.3304 -2.3304 -2.3132 -2.3132 -2.0221 -2.0221 -1.9849 -1.9849 -1.9822 -1.9822 -1.5385 -1.5385 -1.2880 -1.2880 -1.2750 -1.2750 -1.0913 -1.0913 0.8228 0.8228 1.4040 1.4040 1.4457 1.4457 1.5929 1.5929 1.6199 1.6199 1.9037 1.9037 2.9348 2.9348 2.9981 2.9981 5.0413 5.0413 5.2639 5.2639 5.9794 5.9794 6.3012 6.3012 6.3085 6.3086 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 0.2398 0.2398 0.0414 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 25949 PWs) bands (ev): -77.3481 -77.3481 -69.6775 -69.6775 -47.0680 -47.0680 -45.8567 -45.8567 -45.8567 -45.8567 -41.7038 -41.7038 -40.7209 -40.7209 -40.7209 -40.7209 -18.2583 -18.2583 -16.2373 -16.2373 -16.1763 -16.1763 -16.1359 -16.1359 -16.1330 -16.1330 -16.1208 -16.1208 -16.1019 -16.1019 -7.0050 -7.0018 -6.0923 -6.0836 -5.7917 -5.7807 -5.5745 -5.5717 -5.5139 -5.4928 -4.7515 -4.7512 -4.7358 -4.7343 -4.7066 -4.7063 -4.6904 -4.6902 -3.4974 -3.4941 -3.0117 -3.0102 -2.8507 -2.8484 -2.7414 -2.7360 -2.6763 -2.6761 -2.6164 -2.6162 -2.5708 -2.5677 -2.4303 -2.4302 -2.3646 -2.3637 -2.2959 -2.2956 -2.2402 -2.2374 -2.0389 -2.0379 -1.9075 -1.9040 -1.8695 -1.8658 -1.6394 -1.6389 -1.4112 -1.4104 -1.2869 -1.2867 -1.2225 -1.2220 1.0187 1.0188 1.3735 1.3735 1.4147 1.4154 1.5385 1.5386 1.5676 1.5679 1.7770 1.7773 2.9895 2.9895 3.0242 3.0242 5.0651 5.0664 5.1800 5.1804 6.0199 6.0218 6.2262 6.2267 6.2383 6.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9450 0.9445 0.6690 0.6641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 25973 PWs) bands (ev): -77.3486 -77.3486 -69.6779 -69.6779 -47.0681 -47.0681 -45.8567 -45.8567 -45.8567 -45.8567 -41.7038 -41.7038 -40.7210 -40.7210 -40.7209 -40.7209 -18.2586 -18.2586 -16.2442 -16.2442 -16.1749 -16.1748 -16.1416 -16.1416 -16.1244 -16.1244 -16.1134 -16.1134 -16.1057 -16.1057 -7.0087 -7.0054 -6.1523 -6.1453 -5.7375 -5.7212 -5.5869 -5.5811 -5.5160 -5.4877 -4.7568 -4.7564 -4.7315 -4.7310 -4.7185 -4.7164 -4.6916 -4.6912 -3.5531 -3.5514 -2.9551 -2.9544 -2.8463 -2.8447 -2.7014 -2.6968 -2.6787 -2.6785 -2.6695 -2.6687 -2.5031 -2.5028 -2.4508 -2.4423 -2.3139 -2.3117 -2.2572 -2.2513 -2.1858 -2.1853 -2.0492 -2.0482 -1.8887 -1.8877 -1.7445 -1.7423 -1.6576 -1.6562 -1.5684 -1.5674 -1.3390 -1.3389 -1.2437 -1.2435 1.1463 1.1464 1.1822 1.1825 1.3620 1.3634 1.4980 1.4985 1.6886 1.6887 1.7261 1.7265 2.9828 2.9829 3.0466 3.0466 5.0921 5.0928 5.1376 5.1384 6.0176 6.0196 6.1524 6.1549 6.1988 6.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9969 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 25936 PWs) bands (ev): -77.3478 -77.3478 -69.6774 -69.6774 -47.0680 -47.0680 -45.8567 -45.8567 -45.8567 -45.8567 -41.7037 -41.7037 -40.7209 -40.7209 -40.7208 -40.7208 -18.2580 -18.2580 -16.2291 -16.2291 -16.1760 -16.1760 -16.1430 -16.1427 -16.1404 -16.1401 -16.1115 -16.1115 -16.1067 -16.1067 -7.0021 -6.9975 -5.9804 -5.9506 -5.9057 -5.8999 -5.5567 -5.5436 -5.5403 -5.5055 -4.7472 -4.7439 -4.7139 -4.7085 -4.7083 -4.7045 -4.7008 -4.7002 -3.4402 -3.4331 -3.0411 -3.0363 -2.8869 -2.8813 -2.8212 -2.8126 -2.6390 -2.6300 -2.6122 -2.6083 -2.5471 -2.5452 -2.5000 -2.4968 -2.3603 -2.3589 -2.3338 -2.3297 -2.2700 -2.2698 -2.0992 -2.0984 -1.8996 -1.8971 -1.8442 -1.8431 -1.6919 -1.6912 -1.4366 -1.4364 -1.1739 -1.1682 -1.1652 -1.1597 1.1531 1.1621 1.1672 1.1766 1.4281 1.4282 1.6052 1.6054 1.7055 1.7087 1.7094 1.7119 2.9822 2.9823 3.0074 3.0075 5.0946 5.0974 5.1640 5.1644 6.0331 6.0357 6.2360 6.2363 6.3179 6.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1128 0.1116 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5772 ev ! total energy = -612.62756003 Ry Harris-Foulkes estimate = -612.62756003 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -575.44052777 Ry hartree contribution = 307.68667975 Ry xc contribution = -109.27173803 Ry ewald contribution = -235.60117081 Ry smearing contrib. (-TS) = -0.00080317 Ry convergence has been achieved in 18 iterations Writing output data file CsMnCrxCNx6.save init_run : 11.37s CPU 6.49s WALL ( 1 calls) electrons : 370.22s CPU 227.89s WALL ( 1 calls) Called by init_run: wfcinit : 9.62s CPU 5.42s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 274.79s CPU 178.86s WALL ( 18 calls) sum_band : 83.42s CPU 42.77s WALL ( 18 calls) v_of_rho : 0.78s CPU 0.39s WALL ( 19 calls) v_h : 0.07s CPU 0.02s WALL ( 19 calls) v_xc : 0.72s CPU 0.37s WALL ( 19 calls) newd : 10.59s CPU 5.49s WALL ( 19 calls) mix_rho : 0.63s CPU 0.32s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.32s CPU 0.66s WALL ( 481 calls) cegterg : 261.50s CPU 171.96s WALL ( 234 calls) Called by sum_band: sum_band:bec : 1.27s CPU 0.67s WALL ( 234 calls) addusdens : 0.68s CPU 0.41s WALL ( 18 calls) Called by *egterg: h_psi : 224.13s CPU 135.89s WALL ( 819 calls) s_psi : 5.76s CPU 4.77s WALL ( 819 calls) g_psi : 0.14s CPU 0.16s WALL ( 572 calls) cdiaghg : 19.08s CPU 18.45s WALL ( 806 calls) cegterg:over : 5.59s CPU 5.57s WALL ( 572 calls) cegterg:upda : 5.14s CPU 4.53s WALL ( 572 calls) cegterg:last : 1.97s CPU 1.96s WALL ( 234 calls) cdiaghg:chol : 0.81s CPU 0.85s WALL ( 806 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 806 calls) cdiaghg:para : 1.18s CPU 1.19s WALL ( 1612 calls) Called by h_psi: h_psi:vloc : 206.20s CPU 121.55s WALL ( 819 calls) h_psi:vnl : 17.46s CPU 14.05s WALL ( 819 calls) add_vuspsi : 8.80s CPU 7.08s WALL ( 819 calls) General routines calbec : 15.59s CPU 10.50s WALL ( 1053 calls) fft : 1.86s CPU 0.97s WALL ( 573 calls) ffts : 0.46s CPU 0.22s WALL ( 148 calls) fftw : 266.48s CPU 150.63s WALL ( 297360 calls) interpolate : 0.82s CPU 0.41s WALL ( 148 calls) Parallel routines fft_scatter : 101.06s CPU 65.56s WALL ( 298081 calls) PWSCF : 6m29.07s CPU 4m 4.32s WALL This run was terminated on: 23:12:23 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=