Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:25:57 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 62 61 16 2785 2690 380 Max 63 62 17 2792 2720 387 Sum 4507 4429 1201 200809 194801 27581 bravais-lattice index = 14 lattice parameter (alat) = 14.1722 a.u. unit-cell volume = 2012.7856 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 102.00 number of Kohn-Sham states= 122 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)= 14.172208 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 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. # 2 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. # 3 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. # 4 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 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) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 200809 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 194801 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 678, 122) NL pseudopotentials 1.86 Mb ( 339, 360) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2792) G-vector shells 0.01 Mb ( 898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.05 Mb ( 678, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.34 Mb ( 360, 2, 122) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 101.92229, renormalised to 102.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 145.2 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 22.5 secs total energy = -681.33614766 Ry Harris-Foulkes estimate = -687.34451992 Ry estimated scf accuracy < 7.36625519 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.4 secs total energy = -680.55802601 Ry Harris-Foulkes estimate = -699.36876250 Ry estimated scf accuracy < 63.74070623 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-03, avg # of iterations = 4.0 total cpu time spent up to now is 55.3 secs total energy = -684.96131888 Ry Harris-Foulkes estimate = -686.66041143 Ry estimated scf accuracy < 23.52128749 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-03, avg # of iterations = 1.9 total cpu time spent up to now is 66.3 secs total energy = -685.77064795 Ry Harris-Foulkes estimate = -686.07768480 Ry estimated scf accuracy < 1.15541542 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.8 total cpu time spent up to now is 80.0 secs total energy = -685.89476266 Ry Harris-Foulkes estimate = -686.00444253 Ry estimated scf accuracy < 0.35453508 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 3.8 total cpu time spent up to now is 92.8 secs total energy = -685.94992345 Ry Harris-Foulkes estimate = -685.95460563 Ry estimated scf accuracy < 0.05055238 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 6.4 total cpu time spent up to now is 106.4 secs total energy = -685.95186905 Ry Harris-Foulkes estimate = -685.95289841 Ry estimated scf accuracy < 0.00611492 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-06, avg # of iterations = 9.5 total cpu time spent up to now is 123.7 secs total energy = -685.95267727 Ry Harris-Foulkes estimate = -685.95307920 Ry estimated scf accuracy < 0.00567403 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 1.0 total cpu time spent up to now is 134.3 secs total energy = -685.95281553 Ry Harris-Foulkes estimate = -685.95286905 Ry estimated scf accuracy < 0.00019886 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.2 total cpu time spent up to now is 147.3 secs total energy = -685.95285244 Ry Harris-Foulkes estimate = -685.95285499 Ry estimated scf accuracy < 0.00006468 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-08, avg # of iterations = 1.1 total cpu time spent up to now is 157.9 secs total energy = -685.95285247 Ry Harris-Foulkes estimate = -685.95285378 Ry estimated scf accuracy < 0.00001986 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.0 total cpu time spent up to now is 168.5 secs total energy = -685.95285307 Ry Harris-Foulkes estimate = -685.95285317 Ry estimated scf accuracy < 0.00000078 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-10, avg # of iterations = 3.8 total cpu time spent up to now is 182.3 secs total energy = -685.95285325 Ry Harris-Foulkes estimate = -685.95285326 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 4.4 total cpu time spent up to now is 199.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24309 PWs) bands (ev): -74.5772 -74.5772 -73.9146 -73.9146 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8929 -15.8929 -15.8691 -15.8691 -13.6273 -13.6273 -13.4512 -13.4512 -13.4501 -13.4501 -13.4501 -13.4501 -13.3883 -13.3883 -13.3883 -13.3883 -4.7156 -4.7156 -4.6397 -4.6397 -4.6132 -4.6132 -3.3560 -3.3560 -3.3560 -3.3560 -3.2922 -3.2922 -3.2922 -3.2922 -2.5433 -2.5433 -2.4116 -2.4116 -2.4116 -2.4116 -2.3847 -2.3847 -2.3847 -2.3847 -2.1186 -2.1186 -0.5406 -0.5406 -0.4202 -0.4202 -0.4202 -0.4202 -0.3498 -0.3498 -0.3498 -0.3498 0.0242 0.0242 0.0760 0.0760 0.0760 0.0760 0.5457 0.5457 0.5457 0.5457 0.5526 0.5526 0.9423 0.9423 0.9863 0.9863 0.9863 0.9863 1.0637 1.0637 1.0713 1.0713 1.0713 1.0713 3.1507 3.1507 3.1507 3.1507 3.1950 3.1950 4.5320 4.5320 4.5320 4.5320 4.5920 4.5920 5.5690 5.5690 5.5690 5.5690 8.0452 8.0452 8.0452 8.0452 8.0979 8.0979 8.1000 8.1000 8.1000 8.1000 8.1953 8.1953 8.4411 8.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24327 PWs) bands (ev): -74.5776 -74.5776 -73.9151 -73.9151 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8882 -15.8882 -15.8714 -15.8714 -13.6057 -13.6057 -13.4806 -13.4806 -13.4421 -13.4421 -13.4414 -13.4414 -13.3978 -13.3978 -13.3977 -13.3977 -4.6895 -4.6895 -4.6415 -4.6415 -4.4668 -4.4668 -3.3348 -3.3348 -3.3195 -3.3195 -3.2893 -3.2893 -3.2704 -3.2704 -2.9674 -2.9674 -2.4732 -2.4732 -2.4180 -2.4180 -2.3862 -2.3862 -2.3805 -2.3805 -1.5745 -1.5745 -0.5895 -0.5895 -0.4350 -0.4350 -0.3840 -0.3840 -0.3755 -0.3755 -0.3586 -0.3586 -0.0923 -0.0923 -0.0520 -0.0520 -0.0359 -0.0359 0.3672 0.3672 0.3685 0.3685 0.6157 0.6157 0.8270 0.8270 0.8502 0.8502 0.8570 0.8570 0.9870 0.9870 1.2396 1.2396 1.2536 1.2536 3.4045 3.4045 3.4210 3.4210 3.4617 3.4617 4.3732 4.3732 4.3740 4.3740 4.4319 4.4319 5.6234 5.6234 5.6261 5.6261 8.1153 8.1153 8.1236 8.1236 8.2303 8.2303 8.3775 8.3775 8.3778 8.3778 8.4852 8.4852 8.4979 8.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0787 0.0787 0.0746 0.0746 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 24320 PWs) bands (ev): -74.5776 -74.5776 -73.9150 -73.9150 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8786 -15.8786 -15.8786 -15.8786 -13.5530 -13.5530 -13.5418 -13.5418 -13.4213 -13.4213 -13.4210 -13.4210 -13.4193 -13.4193 -13.4188 -13.4188 -4.6557 -4.6557 -4.6448 -4.6448 -4.2463 -4.2463 -3.5684 -3.5684 -3.2726 -3.2726 -3.2570 -3.2570 -3.1855 -3.1855 -3.1684 -3.1684 -2.4509 -2.4509 -2.4232 -2.4232 -2.3934 -2.3934 -2.3782 -2.3782 -1.0994 -1.0994 -0.8396 -0.8396 -0.3911 -0.3911 -0.3641 -0.3641 -0.3507 -0.3507 -0.3024 -0.3024 -0.2379 -0.2379 -0.1882 -0.1882 -0.1729 -0.1729 0.1553 0.1553 0.1637 0.1637 0.7425 0.7425 0.7563 0.7563 0.8302 0.8302 0.8355 0.8355 0.8450 0.8450 1.3033 1.3033 1.3184 1.3184 3.8407 3.8407 3.8833 3.8833 3.9193 3.9193 4.0070 4.0070 4.0237 4.0237 4.0772 4.0772 5.6890 5.6890 5.6939 5.6939 8.2332 8.2332 8.2504 8.2504 8.4609 8.4609 8.4875 8.4875 8.5065 8.5065 8.5170 8.5170 8.6597 8.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24327 PWs) bands (ev): -74.5776 -74.5776 -73.9151 -73.9151 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8882 -15.8882 -15.8714 -15.8714 -13.6057 -13.6057 -13.4806 -13.4806 -13.4421 -13.4421 -13.4414 -13.4414 -13.3978 -13.3978 -13.3977 -13.3977 -4.6895 -4.6895 -4.6415 -4.6415 -4.4668 -4.4668 -3.3348 -3.3348 -3.3195 -3.3195 -3.2893 -3.2893 -3.2704 -3.2704 -2.9674 -2.9674 -2.4732 -2.4732 -2.4180 -2.4180 -2.3862 -2.3862 -2.3805 -2.3805 -1.5745 -1.5745 -0.5895 -0.5895 -0.4350 -0.4350 -0.3840 -0.3840 -0.3755 -0.3755 -0.3586 -0.3586 -0.0923 -0.0923 -0.0520 -0.0520 -0.0359 -0.0359 0.3672 0.3672 0.3685 0.3685 0.6157 0.6157 0.8270 0.8270 0.8502 0.8502 0.8570 0.8570 0.9870 0.9870 1.2396 1.2396 1.2536 1.2536 3.4045 3.4045 3.4210 3.4210 3.4617 3.4617 4.3732 4.3732 4.3740 4.3740 4.4319 4.4319 5.6234 5.6234 5.6261 5.6261 8.1153 8.1153 8.1236 8.1236 8.2303 8.2303 8.3775 8.3775 8.3778 8.3778 8.4852 8.4852 8.4979 8.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0787 0.0787 0.0746 0.0746 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 24309 PWs) bands (ev): -74.5773 -74.5773 -73.9147 -73.9147 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8873 -15.8873 -15.8715 -15.8715 -13.6010 -13.6010 -13.4628 -13.4628 -13.4523 -13.4523 -13.4517 -13.4517 -13.4131 -13.4131 -13.3877 -13.3877 -4.6812 -4.6812 -4.6415 -4.6415 -4.4423 -4.4423 -3.3596 -3.3596 -3.3198 -3.3198 -3.2618 -3.2618 -3.2244 -3.2244 -2.9576 -2.9576 -2.4942 -2.4942 -2.4426 -2.4426 -2.3898 -2.3898 -2.3862 -2.3862 -1.5155 -1.5155 -0.6076 -0.6076 -0.4703 -0.4703 -0.4178 -0.4178 -0.3667 -0.3667 -0.3473 -0.3473 -0.2604 -0.2604 -0.0415 -0.0415 -0.0151 -0.0151 0.3852 0.3852 0.3948 0.3948 0.5042 0.5042 0.6612 0.6612 0.6764 0.6764 1.0650 1.0650 1.1918 1.1918 1.2467 1.2467 1.2592 1.2592 3.1713 3.1713 3.6110 3.6110 3.6437 3.6437 4.2960 4.2960 4.3301 4.3301 4.5478 4.5478 5.5677 5.5677 5.6630 5.6630 7.9881 7.9881 8.3102 8.3102 8.3843 8.3843 8.3881 8.3881 8.3993 8.3993 8.4971 8.4971 8.5068 8.5068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9615 0.9615 0.6707 0.6707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24331 PWs) bands (ev): -74.5778 -74.5778 -73.9152 -73.9152 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8809 -15.8809 -15.8754 -15.8754 -13.5622 -13.5622 -13.5133 -13.5133 -13.4437 -13.4437 -13.4370 -13.4370 -13.4255 -13.4255 -13.3967 -13.3967 -4.6546 -4.6546 -4.6381 -4.6381 -4.2688 -4.2688 -3.5016 -3.5016 -3.2689 -3.2689 -3.2062 -3.2062 -3.1800 -3.1800 -3.1377 -3.1377 -2.4683 -2.4683 -2.4334 -2.4334 -2.4077 -2.4077 -2.3858 -2.3858 -1.1301 -1.1301 -0.7506 -0.7506 -0.5999 -0.5999 -0.5075 -0.5075 -0.3535 -0.3535 -0.3306 -0.3306 -0.2653 -0.2653 -0.1686 -0.1686 -0.1306 -0.1306 0.1883 0.1883 0.2762 0.2762 0.4745 0.4745 0.6171 0.6171 0.6694 0.6694 0.9266 0.9266 1.1877 1.1877 1.3576 1.3576 1.4185 1.4185 3.4331 3.4331 3.9502 3.9502 3.9864 3.9864 4.0580 4.0580 4.0974 4.0974 4.3865 4.3865 5.6262 5.6262 5.6657 5.6657 8.1814 8.1814 8.3600 8.3600 8.4317 8.4318 8.5127 8.5127 8.6164 8.6164 8.6367 8.6367 8.6659 8.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24326 PWs) bands (ev): -74.5777 -74.5777 -73.9151 -73.9151 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8825 -15.8825 -15.8746 -15.8746 -13.5736 -13.5736 -13.5082 -13.5082 -13.4512 -13.4512 -13.4216 -13.4216 -13.4186 -13.4186 -13.4018 -13.4018 -4.6632 -4.6632 -4.6386 -4.6386 -4.3038 -4.3038 -3.4774 -3.4774 -3.2700 -3.2700 -3.2334 -3.2334 -3.2184 -3.2184 -3.1256 -3.1256 -2.4663 -2.4663 -2.4305 -2.4305 -2.3915 -2.3915 -2.3838 -2.3838 -1.2290 -1.2290 -0.6605 -0.6605 -0.5488 -0.5488 -0.4576 -0.4576 -0.3637 -0.3637 -0.3289 -0.3289 -0.2403 -0.2403 -0.1929 -0.1929 -0.0714 -0.0714 0.2349 0.2349 0.2712 0.2712 0.5103 0.5103 0.6433 0.6433 0.8364 0.8364 0.8827 0.8827 1.0244 1.0244 1.3219 1.3219 1.3876 1.3876 3.6089 3.6089 3.6585 3.6585 3.8807 3.8807 4.0338 4.0338 4.2821 4.2821 4.3237 4.3237 5.6231 5.6231 5.6896 5.6896 8.1823 8.1823 8.2542 8.2542 8.3901 8.3901 8.4852 8.4853 8.5825 8.5825 8.6310 8.6310 8.6424 8.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9858 0.9858 0.7650 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24320 PWs) bands (ev): -74.5776 -74.5776 -73.9150 -73.9150 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8786 -15.8786 -15.8786 -15.8786 -13.5530 -13.5530 -13.5418 -13.5418 -13.4213 -13.4213 -13.4210 -13.4210 -13.4193 -13.4193 -13.4188 -13.4188 -4.6557 -4.6557 -4.6448 -4.6448 -4.2463 -4.2463 -3.5684 -3.5684 -3.2726 -3.2726 -3.2570 -3.2570 -3.1855 -3.1855 -3.1684 -3.1684 -2.4509 -2.4509 -2.4232 -2.4232 -2.3934 -2.3934 -2.3782 -2.3782 -1.0994 -1.0994 -0.8396 -0.8396 -0.3911 -0.3911 -0.3641 -0.3641 -0.3507 -0.3507 -0.3024 -0.3024 -0.2379 -0.2379 -0.1882 -0.1882 -0.1729 -0.1729 0.1553 0.1553 0.1637 0.1637 0.7425 0.7425 0.7563 0.7563 0.8302 0.8302 0.8355 0.8355 0.8450 0.8450 1.3033 1.3033 1.3184 1.3184 3.8407 3.8407 3.8833 3.8833 3.9193 3.9193 4.0070 4.0070 4.0237 4.0237 4.0772 4.0772 5.6890 5.6890 5.6939 5.6939 8.2332 8.2332 8.2504 8.2504 8.4609 8.4609 8.4875 8.4875 8.5065 8.5065 8.5170 8.5170 8.6597 8.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24331 PWs) bands (ev): -74.5778 -74.5778 -73.9152 -73.9152 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8809 -15.8809 -15.8754 -15.8754 -13.5622 -13.5622 -13.5133 -13.5133 -13.4437 -13.4437 -13.4370 -13.4370 -13.4255 -13.4255 -13.3967 -13.3967 -4.6546 -4.6546 -4.6381 -4.6381 -4.2688 -4.2688 -3.5016 -3.5016 -3.2689 -3.2689 -3.2062 -3.2062 -3.1800 -3.1800 -3.1377 -3.1377 -2.4683 -2.4683 -2.4334 -2.4334 -2.4077 -2.4077 -2.3858 -2.3858 -1.1301 -1.1301 -0.7506 -0.7506 -0.5999 -0.5999 -0.5075 -0.5075 -0.3535 -0.3535 -0.3306 -0.3306 -0.2653 -0.2653 -0.1686 -0.1686 -0.1306 -0.1306 0.1883 0.1883 0.2762 0.2762 0.4745 0.4745 0.6171 0.6171 0.6694 0.6694 0.9266 0.9266 1.1877 1.1877 1.3576 1.3576 1.4185 1.4185 3.4331 3.4331 3.9502 3.9502 3.9864 3.9864 4.0580 4.0580 4.0974 4.0974 4.3865 4.3865 5.6262 5.6262 5.6657 5.6657 8.1814 8.1814 8.3600 8.3600 8.4317 8.4317 8.5127 8.5127 8.6164 8.6164 8.6367 8.6367 8.6659 8.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24404 PWs) bands (ev): -74.5793 -74.5793 -73.9167 -73.9167 -44.3074 -44.3074 -43.6956 -43.6956 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8816 -15.8816 -15.8739 -15.8739 -13.5652 -13.5652 -13.4749 -13.4749 -13.4538 -13.4538 -13.4532 -13.4532 -13.4475 -13.4475 -13.3870 -13.3870 -4.6469 -4.6469 -4.6379 -4.6379 -4.2889 -4.2889 -3.4501 -3.4501 -3.2834 -3.2834 -3.1546 -3.1546 -3.1459 -3.1459 -3.0741 -3.0741 -2.4994 -2.4994 -2.4859 -2.4859 -2.3993 -2.3993 -2.3886 -2.3886 -1.1484 -1.1484 -0.7523 -0.7523 -0.7267 -0.7267 -0.6021 -0.6021 -0.3466 -0.3466 -0.2883 -0.2883 -0.2619 -0.2619 -0.1887 -0.1887 -0.1727 -0.1727 0.2465 0.2465 0.2679 0.2679 0.4609 0.4609 0.4949 0.4949 0.4961 0.4961 1.0613 1.0613 1.3341 1.3341 1.3479 1.3479 1.5452 1.5452 3.1788 3.1788 4.0345 4.0345 4.0655 4.0655 4.0930 4.0930 4.1335 4.1335 4.5265 4.5265 5.5595 5.5595 5.6368 5.6368 8.2566 8.2567 8.2847 8.2847 8.5883 8.5883 8.5913 8.5913 8.5987 8.5987 8.6594 8.6594 8.7173 8.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24331 PWs) bands (ev): -74.5778 -74.5778 -73.9152 -73.9152 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8809 -15.8809 -15.8754 -15.8754 -13.5622 -13.5622 -13.5133 -13.5133 -13.4437 -13.4437 -13.4370 -13.4370 -13.4255 -13.4255 -13.3967 -13.3967 -4.6546 -4.6546 -4.6381 -4.6381 -4.2688 -4.2688 -3.5016 -3.5016 -3.2689 -3.2689 -3.2062 -3.2062 -3.1800 -3.1800 -3.1377 -3.1377 -2.4683 -2.4683 -2.4334 -2.4334 -2.4077 -2.4077 -2.3858 -2.3858 -1.1301 -1.1301 -0.7506 -0.7506 -0.5999 -0.5999 -0.5075 -0.5075 -0.3535 -0.3535 -0.3306 -0.3306 -0.2653 -0.2653 -0.1686 -0.1686 -0.1306 -0.1306 0.1883 0.1883 0.2762 0.2762 0.4745 0.4745 0.6171 0.6171 0.6694 0.6694 0.9266 0.9266 1.1877 1.1877 1.3576 1.3576 1.4185 1.4185 3.4331 3.4331 3.9502 3.9502 3.9864 3.9864 4.0580 4.0580 4.0974 4.0974 4.3865 4.3865 5.6262 5.6262 5.6657 5.6657 8.1814 8.1814 8.3600 8.3601 8.4318 8.4318 8.5127 8.5127 8.6164 8.6164 8.6367 8.6369 8.6659 8.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0312 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24326 PWs) bands (ev): -74.5777 -74.5777 -73.9151 -73.9151 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8825 -15.8825 -15.8746 -15.8746 -13.5736 -13.5736 -13.5082 -13.5082 -13.4512 -13.4512 -13.4216 -13.4216 -13.4186 -13.4186 -13.4018 -13.4018 -4.6632 -4.6632 -4.6386 -4.6386 -4.3038 -4.3038 -3.4774 -3.4774 -3.2700 -3.2700 -3.2334 -3.2334 -3.2184 -3.2184 -3.1256 -3.1256 -2.4663 -2.4663 -2.4305 -2.4305 -2.3915 -2.3915 -2.3838 -2.3838 -1.2290 -1.2290 -0.6605 -0.6605 -0.5488 -0.5488 -0.4576 -0.4576 -0.3637 -0.3637 -0.3289 -0.3289 -0.2403 -0.2403 -0.1929 -0.1929 -0.0714 -0.0714 0.2349 0.2349 0.2712 0.2712 0.5103 0.5103 0.6433 0.6433 0.8364 0.8364 0.8827 0.8827 1.0244 1.0244 1.3219 1.3219 1.3876 1.3876 3.6089 3.6089 3.6585 3.6585 3.8807 3.8807 4.0338 4.0338 4.2821 4.2821 4.3237 4.3237 5.6231 5.6231 5.6896 5.6896 8.1823 8.1823 8.2542 8.2542 8.3901 8.3901 8.4852 8.4852 8.5825 8.5825 8.6310 8.6311 8.6424 8.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9858 0.9858 0.7650 0.7650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24312 PWs) bands (ev): -74.5775 -74.5775 -73.9149 -73.9149 -44.3074 -44.3074 -43.6955 -43.6955 -43.0975 -43.0975 -43.0975 -43.0975 -42.4913 -42.4913 -42.4913 -42.4913 -15.8777 -15.8777 -15.8777 -15.8777 -13.5385 -13.5385 -13.5285 -13.5285 -13.4506 -13.4506 -13.4504 -13.4504 -13.4075 -13.4075 -13.4061 -13.4061 -4.6497 -4.6497 -4.6338 -4.6338 -4.2299 -4.2299 -3.5242 -3.5242 -3.2327 -3.2327 -3.2126 -3.2126 -3.1583 -3.1583 -3.1484 -3.1484 -2.4500 -2.4500 -2.4468 -2.4468 -2.4222 -2.4222 -2.3881 -2.3881 -1.0077 -1.0077 -0.7300 -0.7300 -0.7259 -0.7259 -0.6304 -0.6304 -0.3440 -0.3440 -0.3373 -0.3373 -0.2263 -0.2263 -0.2211 -0.2211 -0.1689 -0.1689 0.2490 0.2490 0.2892 0.2892 0.2929 0.2929 0.5867 0.5867 0.7842 0.7842 0.7857 0.7857 1.2003 1.2003 1.4637 1.4637 1.4721 1.4721 3.6341 3.6341 3.6368 3.6368 4.0540 4.0540 4.1170 4.1170 4.2938 4.2938 4.3095 4.3095 5.6203 5.6203 5.6514 5.6514 8.3265 8.3265 8.3867 8.3867 8.4221 8.4221 8.4249 8.4249 8.6914 8.6914 8.7250 8.7250 8.7301 8.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9670 0.9670 0.9021 0.9021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3397 ev ! total energy = -685.95285326 Ry Harris-Foulkes estimate = -685.95285326 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -542.69366905 Ry hartree contribution = 302.76730611 Ry xc contribution = -118.83244713 Ry ewald contribution = -327.19333248 Ry smearing contrib. (-TS) = -0.00071071 Ry convergence has been achieved in 14 iterations Writing output data file CsMnxCNx3.save init_run : 5.56s CPU 5.73s WALL ( 1 calls) electrons : 188.04s CPU 191.64s WALL ( 1 calls) Called by init_run: wfcinit : 4.91s CPU 4.99s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 160.59s CPU 163.96s WALL ( 14 calls) sum_band : 23.99s CPU 24.14s WALL ( 14 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.16s CPU 0.16s WALL ( 15 calls) newd : 3.19s CPU 3.20s WALL ( 15 calls) mix_rho : 0.14s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.49s WALL ( 377 calls) cegterg : 153.67s CPU 156.77s WALL ( 182 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.39s WALL ( 182 calls) addusdens : 0.19s CPU 0.20s WALL ( 14 calls) Called by *egterg: h_psi : 117.93s CPU 119.28s WALL ( 843 calls) s_psi : 4.51s CPU 4.56s WALL ( 843 calls) g_psi : 0.11s CPU 0.15s WALL ( 648 calls) cdiaghg : 20.57s CPU 20.73s WALL ( 830 calls) cegterg:over : 5.75s CPU 5.73s WALL ( 648 calls) cegterg:upda : 4.61s CPU 4.48s WALL ( 648 calls) cegterg:last : 1.72s CPU 1.73s WALL ( 182 calls) cdiaghg:chol : 0.99s CPU 0.97s WALL ( 830 calls) cdiaghg:inve : 0.62s CPU 0.70s WALL ( 830 calls) cdiaghg:para : 1.40s CPU 1.45s WALL ( 1660 calls) Called by h_psi: h_psi:vloc : 103.69s CPU 104.91s WALL ( 843 calls) h_psi:vnl : 14.01s CPU 14.10s WALL ( 843 calls) add_vuspsi : 7.27s CPU 7.42s WALL ( 843 calls) General routines calbec : 9.22s CPU 9.15s WALL ( 1025 calls) fft : 0.41s CPU 0.41s WALL ( 449 calls) ffts : 0.09s CPU 0.11s WALL ( 116 calls) fftw : 118.40s CPU 119.85s WALL ( 272020 calls) interpolate : 0.23s CPU 0.22s WALL ( 116 calls) Parallel routines fft_scatter : 48.88s CPU 49.71s WALL ( 272585 calls) PWSCF : 3m20.77s CPU 3m27.06s WALL This run was terminated on: 4:29:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=