Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:37 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 79 79 21 3988 3988 554 Max 80 80 22 3993 3993 558 Sum 5731 5731 1531 287313 287313 39957 bravais-lattice index = 14 lattice parameter (alat) = 14.2176 a.u. unit-cell volume = 2032.1764 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 14.217573 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 Li 3.00 6.94100 Li( 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) 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: 287313 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.66 Mb ( 1008, 108) NL pseudopotentials 2.61 Mb ( 504, 340) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3992) G-vector shells 0.01 Mb ( 1144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.64 Mb ( 1008, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.12 Mb ( 340, 2, 108) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.91820, renormalised to 90.00000 Starting wfc are 146 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 194.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 28.0 secs total energy = -493.07232547 Ry Harris-Foulkes estimate = -497.40966484 Ry estimated scf accuracy < 5.45286943 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.5 secs total energy = -489.39373950 Ry Harris-Foulkes estimate = -505.99123602 Ry estimated scf accuracy < 65.83349421 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 67.4 secs total energy = -495.87132392 Ry Harris-Foulkes estimate = -496.36768115 Ry estimated scf accuracy < 1.20703268 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.0 total cpu time spent up to now is 83.2 secs total energy = -496.00611532 Ry Harris-Foulkes estimate = -496.18810799 Ry estimated scf accuracy < 0.55913956 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 2.1 total cpu time spent up to now is 97.2 secs total energy = -496.09307479 Ry Harris-Foulkes estimate = -496.11286950 Ry estimated scf accuracy < 0.05122536 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 4.8 total cpu time spent up to now is 114.1 secs total energy = -496.10267051 Ry Harris-Foulkes estimate = -496.10394433 Ry estimated scf accuracy < 0.00518568 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-06, avg # of iterations = 6.3 total cpu time spent up to now is 131.4 secs total energy = -496.10346901 Ry Harris-Foulkes estimate = -496.10355512 Ry estimated scf accuracy < 0.00029414 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 3.7 total cpu time spent up to now is 148.1 secs total energy = -496.10354560 Ry Harris-Foulkes estimate = -496.10356256 Ry estimated scf accuracy < 0.00011773 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 160.6 secs total energy = -496.10354114 Ry Harris-Foulkes estimate = -496.10355498 Ry estimated scf accuracy < 0.00004595 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 2.2 total cpu time spent up to now is 174.6 secs total energy = -496.10354797 Ry Harris-Foulkes estimate = -496.10354812 Ry estimated scf accuracy < 0.00000070 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-10, avg # of iterations = 3.2 total cpu time spent up to now is 192.5 secs total energy = -496.10354820 Ry Harris-Foulkes estimate = -496.10354823 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.4 total cpu time spent up to now is 207.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35749 PWs) bands (ev): -75.6169 -75.6169 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7397 -16.7397 -16.7170 -16.7170 -14.5848 -14.5848 -14.4515 -14.4515 -14.4511 -14.4511 -14.4511 -14.4511 -14.3880 -14.3880 -14.3880 -14.3880 -5.5552 -5.5552 -5.4796 -5.4796 -5.1324 -5.1324 -4.1878 -4.1878 -4.1878 -4.1878 -4.0918 -4.0918 -4.0918 -4.0918 -2.9107 -2.9107 -2.8129 -2.8129 -2.8129 -2.8129 -2.7199 -2.7199 -2.7199 -2.7199 -1.8350 -1.8350 -1.3535 -1.3535 -1.2435 -1.2435 -1.2435 -1.2435 -0.4726 -0.4726 -0.4421 -0.4421 -0.4421 -0.4421 -0.3342 -0.3342 -0.3342 -0.3342 -0.3273 -0.3273 -0.1806 -0.1806 -0.1806 -0.1806 0.0731 0.0731 0.1105 0.1105 0.1105 0.1105 0.1485 0.1485 0.1559 0.1559 0.1559 0.1559 2.2560 2.2560 2.2560 2.2560 2.3008 2.3008 6.5001 6.5001 6.5001 6.5001 7.3041 7.3041 7.3041 7.3041 7.3294 7.3294 7.3968 7.3968 7.5740 7.5740 7.5740 7.5740 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 ( 35849 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7352 -16.7352 -16.7192 -16.7192 -14.5695 -14.5695 -14.4735 -14.4735 -14.4424 -14.4424 -14.4422 -14.4422 -14.3976 -14.3976 -14.3975 -14.3975 -5.5306 -5.5306 -5.4819 -5.4819 -5.0848 -5.0848 -4.1537 -4.1537 -4.1278 -4.1278 -4.0825 -4.0825 -4.0403 -4.0403 -3.0621 -3.0621 -2.8808 -2.8808 -2.8608 -2.8608 -2.6604 -2.6604 -2.6284 -2.6284 -1.6741 -1.6741 -1.3762 -1.3762 -1.2730 -1.2730 -1.2294 -1.2294 -0.6799 -0.6799 -0.6747 -0.6747 -0.5816 -0.5816 -0.4765 -0.4765 -0.4651 -0.4651 -0.3539 -0.3539 -0.3404 -0.3404 -0.2711 -0.2711 0.0574 0.0574 0.0681 0.0681 0.0816 0.0816 0.0847 0.0847 0.5325 0.5325 0.5430 0.5430 2.3168 2.3168 2.3300 2.3300 2.3732 2.3732 6.5471 6.5471 6.5515 6.5515 7.4361 7.4362 7.4385 7.4385 7.4588 7.4588 7.6377 7.6378 7.7377 7.7377 7.7415 7.7415 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 0.9998 0.9998 0.9996 0.9996 0.9894 0.9894 0.0000 0.0000 0.0000 0.0000 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 ( 35912 PWs) bands (ev): -75.6171 -75.6171 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7261 -16.7261 -16.7260 -16.7260 -14.5370 -14.5370 -14.5128 -14.5128 -14.4215 -14.4215 -14.4214 -14.4214 -14.4191 -14.4191 -14.4189 -14.4189 -5.5004 -5.5004 -5.4880 -5.4880 -5.0367 -5.0367 -4.1034 -4.1034 -4.0890 -4.0890 -4.0382 -4.0382 -3.9999 -3.9999 -3.2555 -3.2555 -2.8847 -2.8847 -2.8826 -2.8826 -2.6004 -2.6004 -2.5564 -2.5564 -1.5835 -1.5835 -1.3831 -1.3831 -1.2552 -1.2552 -1.2208 -1.2208 -0.8825 -0.8825 -0.8786 -0.8786 -0.7386 -0.7386 -0.6336 -0.6336 -0.6038 -0.6038 -0.3680 -0.3680 -0.3602 -0.3602 -0.1596 -0.1596 -0.0416 -0.0416 0.0356 0.0356 0.0460 0.0460 0.0738 0.0738 0.7430 0.7430 0.7529 0.7529 2.3746 2.3746 2.3984 2.3984 2.4425 2.4425 6.5882 6.5882 6.5958 6.5958 7.6280 7.6280 7.6924 7.6924 7.6992 7.6992 7.7074 7.7075 7.7580 7.7580 7.7795 7.7795 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 0.9882 0.9882 0.9360 0.9360 0.3634 0.3634 0.0000 0.0000 0.0000 0.0000 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 ( 35849 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7352 -16.7352 -16.7192 -16.7192 -14.5695 -14.5695 -14.4735 -14.4735 -14.4424 -14.4424 -14.4422 -14.4422 -14.3976 -14.3976 -14.3975 -14.3975 -5.5306 -5.5306 -5.4819 -5.4819 -5.0848 -5.0848 -4.1537 -4.1537 -4.1278 -4.1278 -4.0825 -4.0825 -4.0403 -4.0403 -3.0621 -3.0621 -2.8808 -2.8808 -2.8608 -2.8608 -2.6604 -2.6604 -2.6284 -2.6284 -1.6741 -1.6741 -1.3762 -1.3762 -1.2730 -1.2730 -1.2294 -1.2294 -0.6799 -0.6799 -0.6747 -0.6747 -0.5816 -0.5816 -0.4765 -0.4765 -0.4651 -0.4651 -0.3539 -0.3539 -0.3404 -0.3404 -0.2711 -0.2711 0.0574 0.0574 0.0681 0.0681 0.0816 0.0816 0.0847 0.0847 0.5325 0.5325 0.5430 0.5430 2.3168 2.3168 2.3299 2.3299 2.3732 2.3732 6.5471 6.5471 6.5515 6.5515 7.4361 7.4361 7.4385 7.4385 7.4588 7.4588 7.6377 7.6377 7.7377 7.7377 7.7415 7.7415 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 0.9998 0.9998 0.9996 0.9996 0.9894 0.9894 0.0000 0.0000 0.0000 0.0000 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 ( 35896 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7343 -16.7343 -16.7193 -16.7193 -14.5653 -14.5653 -14.4546 -14.4546 -14.4526 -14.4526 -14.4524 -14.4524 -14.4130 -14.4130 -14.3874 -14.3874 -5.5236 -5.5236 -5.4821 -5.4821 -5.0685 -5.0685 -4.1583 -4.1583 -4.0999 -4.0999 -4.0517 -4.0517 -4.0422 -4.0422 -3.0635 -3.0635 -2.8601 -2.8601 -2.8216 -2.8216 -2.7208 -2.7208 -2.6838 -2.6838 -1.6222 -1.6222 -1.4167 -1.4167 -1.2545 -1.2545 -1.2161 -1.2161 -0.9195 -0.9195 -0.6550 -0.6550 -0.6468 -0.6468 -0.3824 -0.3824 -0.3796 -0.3796 -0.3730 -0.3730 -0.3352 -0.3352 -0.1767 -0.1767 -0.1666 -0.1666 -0.1495 -0.1495 0.1499 0.1499 0.3917 0.3917 0.4036 0.4036 0.6125 0.6125 2.2584 2.2584 2.3885 2.3885 2.4243 2.4243 6.5184 6.5184 6.6232 6.6232 7.3977 7.3977 7.5466 7.5466 7.5637 7.5637 7.7090 7.7090 7.8010 7.8010 7.8023 7.8023 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 0.9681 0.9681 0.6854 0.6854 0.0000 0.0000 0.0000 0.0000 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 ( 35895 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7283 -16.7283 -16.7230 -16.7230 -14.5370 -14.5370 -14.4944 -14.4944 -14.4440 -14.4440 -14.4371 -14.4371 -14.4245 -14.4245 -14.3966 -14.3966 -5.4991 -5.4991 -5.4826 -5.4826 -5.0200 -5.0200 -4.1090 -4.1090 -4.0529 -4.0529 -4.0206 -4.0206 -3.9970 -3.9970 -3.2194 -3.2194 -2.8657 -2.8657 -2.8437 -2.8437 -2.6819 -2.6819 -2.6431 -2.6431 -1.5236 -1.5236 -1.4538 -1.4538 -1.2546 -1.2546 -1.1948 -1.1948 -1.0217 -1.0217 -0.8805 -0.8805 -0.8431 -0.8431 -0.5166 -0.5166 -0.4811 -0.4811 -0.3867 -0.3867 -0.2694 -0.2694 -0.2558 -0.2558 -0.2239 -0.2239 -0.1066 -0.1066 0.0603 0.0603 0.4162 0.4162 0.6575 0.6575 0.7322 0.7322 2.3258 2.3258 2.4438 2.4438 2.4838 2.4838 6.5775 6.5775 6.6627 6.6627 7.5295 7.5295 7.7164 7.7164 7.8579 7.8579 7.8752 7.8752 7.9121 7.9121 8.0046 8.0046 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 0.9997 0.9997 0.3424 0.3424 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 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 ( 35863 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7298 -16.7298 -16.7223 -16.7223 -14.5462 -14.5462 -14.4908 -14.4908 -14.4517 -14.4517 -14.4218 -14.4218 -14.4187 -14.4187 -14.4015 -14.4015 -5.5066 -5.5066 -5.4826 -5.4826 -5.0364 -5.0364 -4.1063 -4.1063 -4.0687 -4.0687 -4.0617 -4.0617 -4.0010 -4.0010 -3.2035 -3.2035 -2.8838 -2.8838 -2.8181 -2.8181 -2.7236 -2.7236 -2.5764 -2.5764 -1.5444 -1.5444 -1.4427 -1.4427 -1.2431 -1.2431 -1.2083 -1.2083 -0.9573 -0.9573 -0.8494 -0.8494 -0.7482 -0.7482 -0.5221 -0.5221 -0.4758 -0.4758 -0.4117 -0.4117 -0.3136 -0.3136 -0.2378 -0.2378 -0.2222 -0.2222 -0.0066 -0.0066 0.0260 0.0260 0.4173 0.4173 0.5607 0.5607 0.7531 0.7531 2.3752 2.3752 2.3917 2.3917 2.4373 2.4373 6.5909 6.5909 6.6055 6.6055 7.5696 7.5696 7.6231 7.6231 7.6287 7.6287 7.7466 7.7466 7.9474 7.9474 7.9610 7.9610 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 0.9877 0.9877 0.9600 0.9600 0.4559 0.4559 0.0000 0.0000 0.0000 0.0000 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 ( 35912 PWs) bands (ev): -75.6171 -75.6171 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7261 -16.7261 -16.7260 -16.7260 -14.5370 -14.5370 -14.5128 -14.5128 -14.4215 -14.4215 -14.4214 -14.4214 -14.4191 -14.4191 -14.4189 -14.4189 -5.5004 -5.5004 -5.4880 -5.4880 -5.0367 -5.0367 -4.1034 -4.1034 -4.0890 -4.0890 -4.0382 -4.0382 -3.9999 -3.9999 -3.2555 -3.2555 -2.8847 -2.8847 -2.8826 -2.8826 -2.6004 -2.6004 -2.5564 -2.5564 -1.5835 -1.5835 -1.3831 -1.3831 -1.2552 -1.2552 -1.2208 -1.2208 -0.8825 -0.8825 -0.8786 -0.8786 -0.7386 -0.7386 -0.6336 -0.6336 -0.6038 -0.6038 -0.3680 -0.3680 -0.3602 -0.3602 -0.1596 -0.1596 -0.0416 -0.0416 0.0356 0.0356 0.0460 0.0460 0.0738 0.0738 0.7430 0.7430 0.7529 0.7529 2.3746 2.3746 2.3984 2.3984 2.4425 2.4425 6.5882 6.5882 6.5958 6.5958 7.6280 7.6281 7.6923 7.6924 7.6992 7.6992 7.7074 7.7074 7.7580 7.7580 7.7795 7.7795 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 0.9882 0.9882 0.9360 0.9360 0.3634 0.3634 0.0000 0.0000 0.0000 0.0000 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 ( 35895 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7283 -16.7283 -16.7230 -16.7230 -14.5370 -14.5370 -14.4944 -14.4944 -14.4440 -14.4440 -14.4371 -14.4371 -14.4245 -14.4245 -14.3966 -14.3966 -5.4991 -5.4991 -5.4826 -5.4826 -5.0200 -5.0200 -4.1090 -4.1090 -4.0529 -4.0529 -4.0206 -4.0206 -3.9970 -3.9970 -3.2194 -3.2194 -2.8657 -2.8657 -2.8437 -2.8437 -2.6819 -2.6819 -2.6431 -2.6431 -1.5236 -1.5236 -1.4538 -1.4538 -1.2546 -1.2546 -1.1948 -1.1948 -1.0217 -1.0217 -0.8805 -0.8805 -0.8431 -0.8431 -0.5166 -0.5166 -0.4811 -0.4811 -0.3867 -0.3867 -0.2694 -0.2694 -0.2558 -0.2558 -0.2239 -0.2239 -0.1066 -0.1066 0.0603 0.0603 0.4162 0.4162 0.6575 0.6575 0.7322 0.7322 2.3258 2.3258 2.4438 2.4438 2.4838 2.4838 6.5775 6.5775 6.6627 6.6627 7.5295 7.5295 7.7164 7.7164 7.8579 7.8579 7.8752 7.8752 7.9121 7.9121 8.0045 8.0046 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 0.9997 0.9997 0.3424 0.3424 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 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 ( 35972 PWs) bands (ev): -75.6171 -75.6171 -45.3296 -45.3296 -44.1287 -44.1287 -44.1286 -44.1286 -40.0325 -40.0325 -16.7289 -16.7289 -16.7216 -16.7216 -14.5358 -14.5358 -14.4579 -14.4579 -14.4539 -14.4539 -14.4537 -14.4537 -14.4482 -14.4482 -14.3868 -14.3868 -5.4923 -5.4923 -5.4830 -5.4830 -5.0034 -5.0034 -4.1280 -4.1280 -4.0028 -4.0028 -4.0008 -4.0008 -3.9894 -3.9894 -3.1710 -3.1710 -2.8423 -2.8423 -2.8346 -2.8346 -2.7464 -2.7464 -2.7217 -2.7217 -1.5512 -1.5512 -1.3974 -1.3974 -1.3422 -1.3422 -1.1497 -1.1497 -1.1305 -1.1305 -0.9220 -0.9220 -0.8872 -0.8872 -0.4141 -0.4141 -0.3801 -0.3801 -0.3637 -0.3637 -0.3299 -0.3299 -0.3273 -0.3273 -0.2066 -0.2066 -0.1742 -0.1742 0.1464 0.1464 0.5079 0.5079 0.5192 0.5192 0.7571 0.7571 2.2506 2.2506 2.4985 2.4985 2.5361 2.5361 6.5690 6.5690 6.7388 6.7388 7.4948 7.4948 7.8273 7.8276 8.0802 8.0803 8.0944 8.0944 8.0995 8.0995 8.1072 8.1072 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 0.0093 0.0093 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 = 0.2500-0.7217 0.1021 ( 35895 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7283 -16.7283 -16.7230 -16.7230 -14.5370 -14.5370 -14.4944 -14.4944 -14.4440 -14.4440 -14.4371 -14.4371 -14.4245 -14.4245 -14.3966 -14.3966 -5.4991 -5.4991 -5.4826 -5.4826 -5.0200 -5.0200 -4.1090 -4.1090 -4.0529 -4.0529 -4.0206 -4.0206 -3.9970 -3.9970 -3.2194 -3.2194 -2.8657 -2.8657 -2.8437 -2.8437 -2.6819 -2.6819 -2.6431 -2.6431 -1.5236 -1.5236 -1.4538 -1.4538 -1.2546 -1.2546 -1.1948 -1.1948 -1.0217 -1.0217 -0.8805 -0.8805 -0.8431 -0.8431 -0.5166 -0.5166 -0.4811 -0.4811 -0.3867 -0.3867 -0.2694 -0.2694 -0.2558 -0.2558 -0.2239 -0.2239 -0.1066 -0.1066 0.0603 0.0603 0.4162 0.4162 0.6575 0.6575 0.7322 0.7322 2.3258 2.3258 2.4438 2.4438 2.4838 2.4838 6.5775 6.5775 6.6627 6.6627 7.5295 7.5295 7.7164 7.7164 7.8579 7.8579 7.8752 7.8752 7.9121 7.9121 8.0046 8.0046 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 0.9997 0.9997 0.3424 0.3424 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 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 ( 35863 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7298 -16.7298 -16.7223 -16.7223 -14.5462 -14.5462 -14.4908 -14.4908 -14.4517 -14.4517 -14.4218 -14.4218 -14.4187 -14.4187 -14.4015 -14.4015 -5.5066 -5.5066 -5.4826 -5.4826 -5.0364 -5.0364 -4.1063 -4.1063 -4.0687 -4.0687 -4.0617 -4.0617 -4.0010 -4.0010 -3.2035 -3.2035 -2.8838 -2.8838 -2.8181 -2.8181 -2.7236 -2.7236 -2.5764 -2.5764 -1.5444 -1.5444 -1.4427 -1.4427 -1.2431 -1.2431 -1.2083 -1.2083 -0.9573 -0.9573 -0.8494 -0.8494 -0.7482 -0.7482 -0.5221 -0.5221 -0.4758 -0.4758 -0.4117 -0.4117 -0.3136 -0.3136 -0.2378 -0.2378 -0.2222 -0.2222 -0.0066 -0.0066 0.0260 0.0260 0.4173 0.4173 0.5607 0.5607 0.7531 0.7531 2.3752 2.3752 2.3917 2.3917 2.4373 2.4373 6.5909 6.5909 6.6055 6.6055 7.5696 7.5696 7.6231 7.6231 7.6287 7.6287 7.7466 7.7466 7.9474 7.9474 7.9610 7.9610 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 0.9877 0.9877 0.9600 0.9600 0.4560 0.4560 0.0000 0.0000 0.0000 0.0000 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 ( 35812 PWs) bands (ev): -75.6170 -75.6170 -45.3296 -45.3296 -44.1286 -44.1286 -44.1286 -44.1286 -40.0325 -40.0325 -16.7252 -16.7252 -16.7252 -16.7252 -14.5222 -14.5222 -14.4994 -14.4994 -14.4511 -14.4511 -14.4508 -14.4508 -14.4073 -14.4073 -14.4054 -14.4054 -5.4952 -5.4952 -5.4786 -5.4786 -5.0033 -5.0033 -4.0869 -4.0869 -4.0442 -4.0442 -4.0053 -4.0053 -3.9857 -3.9857 -3.2400 -3.2400 -2.8314 -2.8314 -2.8019 -2.8019 -2.7857 -2.7857 -2.6437 -2.6437 -1.4820 -1.4820 -1.4801 -1.4801 -1.2736 -1.2736 -1.1372 -1.1372 -1.0369 -1.0369 -0.9609 -0.9609 -0.9563 -0.9563 -0.4656 -0.4656 -0.4615 -0.4615 -0.4350 -0.4350 -0.3754 -0.3754 -0.2045 -0.2045 -0.1667 -0.1667 -0.0818 -0.0818 -0.0792 -0.0792 0.6056 0.6056 0.6585 0.6585 0.6655 0.6655 2.3768 2.3768 2.4059 2.4059 2.5223 2.5223 6.6089 6.6089 6.6736 6.6736 7.6140 7.6140 7.6202 7.6202 8.0835 8.0835 8.0986 8.0986 8.1019 8.1020 8.1159 8.1159 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 0.9862 0.9862 0.8940 0.8940 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 2.4349 ev ! total energy = -496.10354822 Ry Harris-Foulkes estimate = -496.10354822 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -364.40804626 Ry hartree contribution = 210.11418340 Ry xc contribution = -100.21965217 Ry ewald contribution = -241.58874643 Ry smearing contrib. (-TS) = -0.00128676 Ry convergence has been achieved in 12 iterations Writing output data file Cs2LiMnxCNx6.save init_run : 7.00s CPU 7.21s WALL ( 1 calls) electrons : 192.87s CPU 196.46s WALL ( 1 calls) Called by init_run: wfcinit : 6.13s CPU 6.22s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 165.22s CPU 168.56s WALL ( 12 calls) sum_band : 24.62s CPU 24.81s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.20s WALL ( 13 calls) newd : 2.83s CPU 2.84s WALL ( 13 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.64s WALL ( 325 calls) cegterg : 157.26s CPU 160.46s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.34s WALL ( 156 calls) addusdens : 0.35s CPU 0.35s WALL ( 12 calls) Called by *egterg: h_psi : 125.68s CPU 126.50s WALL ( 659 calls) s_psi : 4.64s CPU 4.57s WALL ( 659 calls) g_psi : 0.15s CPU 0.17s WALL ( 490 calls) cdiaghg : 15.46s CPU 15.46s WALL ( 646 calls) cegterg:over : 5.72s CPU 5.74s WALL ( 490 calls) cegterg:upda : 5.46s CPU 5.46s WALL ( 490 calls) cegterg:last : 2.27s CPU 2.32s WALL ( 156 calls) cdiaghg:chol : 0.62s CPU 0.67s WALL ( 646 calls) cdiaghg:inve : 0.57s CPU 0.47s WALL ( 646 calls) cdiaghg:para : 1.07s CPU 1.06s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 111.94s CPU 112.72s WALL ( 659 calls) h_psi:vnl : 13.27s CPU 13.34s WALL ( 659 calls) add_vuspsi : 6.60s CPU 6.64s WALL ( 659 calls) General routines calbec : 9.04s CPU 9.08s WALL ( 815 calls) fft : 0.34s CPU 0.33s WALL ( 243 calls) fftw : 126.44s CPU 127.33s WALL ( 215288 calls) Parallel routines fft_scatter : 57.12s CPU 57.55s WALL ( 215531 calls) PWSCF : 3m29.51s CPU 3m38.56s WALL This run was terminated on: 4:31:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=