Program PWSCF v.5.1.1 starts on 7Oct2015 at 14:58:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 8 855 855 130 Max 30 30 9 860 860 133 Sum 1417 1417 421 41143 41143 6311 bravais-lattice index = 14 lattice parameter (alat) = 7.1016 a.u. unit-cell volume = 292.1756 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.101590 celldm(2)= 1.000000 celldm(3)= 0.941990 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.941990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.061582 ) PseudoPot. # 1 for Li read from file: /home/autes/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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Ni 10.00 58.69340 Ni( 1.00) N 5.00 14.00670 N( 1.00) 12 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 = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1516546), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.3033091), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4549637), wk = 0.0044643 k( 5) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0133929 k( 6) = ( 0.0000000 0.1443376 0.1516546), wk = 0.0267857 k( 7) = ( 0.0000000 0.1443376 0.3033091), wk = 0.0267857 k( 8) = ( 0.0000000 0.1443376 0.4549637), wk = 0.0267857 k( 9) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0133929 k( 10) = ( 0.0000000 0.2886751 0.1516546), wk = 0.0267857 k( 11) = ( 0.0000000 0.2886751 0.3033091), wk = 0.0267857 k( 12) = ( 0.0000000 0.2886751 0.4549637), wk = 0.0267857 k( 13) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0133929 k( 14) = ( 0.0000000 0.4330127 0.1516546), wk = 0.0267857 k( 15) = ( 0.0000000 0.4330127 0.3033091), wk = 0.0267857 k( 16) = ( 0.0000000 0.4330127 0.4549637), wk = 0.0267857 k( 17) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0066964 k( 18) = ( 0.0000000 -0.5773503 0.1516546), wk = 0.0133929 k( 19) = ( 0.0000000 -0.5773503 0.3033091), wk = 0.0133929 k( 20) = ( 0.0000000 -0.5773503 0.4549637), wk = 0.0133929 k( 21) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0133929 k( 22) = ( 0.1250000 0.2165064 0.1516546), wk = 0.0267857 k( 23) = ( 0.1250000 0.2165064 0.3033091), wk = 0.0267857 k( 24) = ( 0.1250000 0.2165064 0.4549637), wk = 0.0267857 k( 25) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0267857 k( 26) = ( 0.1250000 0.3608439 0.1516546), wk = 0.0535714 k( 27) = ( 0.1250000 0.3608439 0.3033091), wk = 0.0535714 k( 28) = ( 0.1250000 0.3608439 0.4549637), wk = 0.0535714 k( 29) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0267857 k( 30) = ( 0.1250000 0.5051815 0.1516546), wk = 0.0535714 k( 31) = ( 0.1250000 0.5051815 0.3033091), wk = 0.0535714 k( 32) = ( 0.1250000 0.5051815 0.4549637), wk = 0.0535714 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0133929 k( 34) = ( 0.2500000 0.4330127 0.1516546), wk = 0.0267857 k( 35) = ( 0.2500000 0.4330127 0.3033091), wk = 0.0267857 k( 36) = ( 0.2500000 0.4330127 0.4549637), wk = 0.0267857 k( 37) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0133929 k( 38) = ( 0.2500000 0.5773503 0.1516546), wk = 0.0267857 k( 39) = ( 0.2500000 0.5773503 0.3033091), wk = 0.0267857 k( 40) = ( 0.2500000 0.5773503 0.4549637), wk = 0.0267857 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0133929 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0267857 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0267857 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0267857 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0133929 k( 10) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0267857 k( 11) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0267857 k( 12) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0267857 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0133929 k( 14) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0267857 k( 15) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0267857 k( 16) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0267857 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0066964 k( 18) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0133929 k( 19) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0133929 k( 20) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0133929 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0133929 k( 22) = ( 0.1250000 0.1250000 0.1428571), wk = 0.0267857 k( 23) = ( 0.1250000 0.1250000 0.2857143), wk = 0.0267857 k( 24) = ( 0.1250000 0.1250000 0.4285714), wk = 0.0267857 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0267857 k( 26) = ( 0.1250000 0.2500000 0.1428571), wk = 0.0535714 k( 27) = ( 0.1250000 0.2500000 0.2857143), wk = 0.0535714 k( 28) = ( 0.1250000 0.2500000 0.4285714), wk = 0.0535714 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0267857 k( 30) = ( 0.1250000 0.3750000 0.1428571), wk = 0.0535714 k( 31) = ( 0.1250000 0.3750000 0.2857143), wk = 0.0535714 k( 32) = ( 0.1250000 0.3750000 0.4285714), wk = 0.0535714 k( 33) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0133929 k( 34) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0267857 k( 35) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0267857 k( 36) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0267857 k( 37) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0133929 k( 38) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0267857 k( 39) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0267857 k( 40) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0267857 Dense grid: 41143 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 228, 26) NL pseudopotentials 0.11 Mb ( 114, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 860) G-vector shells 0.00 Mb ( 377) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 228, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99513, renormalised to 18.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 142.4 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 149.7 secs total energy = -135.78507693 Ry Harris-Foulkes estimate = -135.99293063 Ry estimated scf accuracy < 0.49561817 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 1.9 total cpu time spent up to now is 153.5 secs total energy = -135.84925522 Ry Harris-Foulkes estimate = -135.92360210 Ry estimated scf accuracy < 0.24667476 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 1.5 total cpu time spent up to now is 156.6 secs total energy = -135.88576871 Ry Harris-Foulkes estimate = -135.90518443 Ry estimated scf accuracy < 0.09419541 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 1.4 total cpu time spent up to now is 159.4 secs total energy = -135.89219103 Ry Harris-Foulkes estimate = -135.89478070 Ry estimated scf accuracy < 0.00817414 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 3.3 total cpu time spent up to now is 163.1 secs total energy = -135.89290405 Ry Harris-Foulkes estimate = -135.89310389 Ry estimated scf accuracy < 0.00059627 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 3.9 total cpu time spent up to now is 167.3 secs total energy = -135.89302482 Ry Harris-Foulkes estimate = -135.89305305 Ry estimated scf accuracy < 0.00013463 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 1.1 total cpu time spent up to now is 170.1 secs total energy = -135.89304135 Ry Harris-Foulkes estimate = -135.89304602 Ry estimated scf accuracy < 0.00002075 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.1 total cpu time spent up to now is 172.9 secs total energy = -135.89304345 Ry Harris-Foulkes estimate = -135.89304343 Ry estimated scf accuracy < 0.00000084 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 3.1 total cpu time spent up to now is 176.6 secs total energy = -135.89304372 Ry Harris-Foulkes estimate = -135.89304373 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.1 total cpu time spent up to now is 179.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5229 PWs) bands (ev): -41.1478 -41.1478 -10.5969 -10.5969 0.9744 0.9744 1.0818 1.0818 1.9079 1.9079 1.9701 1.9701 2.0241 2.0241 2.0454 2.0454 2.4439 2.4439 2.5967 2.5967 6.2758 6.2758 13.2220 13.2421 13.2427 13.6609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1517 ( 5169 PWs) bands (ev): -41.1476 -41.1476 -10.4503 -10.4503 0.0741 0.0741 1.0310 1.0310 1.1033 1.1125 1.1440 1.1440 2.3896 2.4245 2.5839 2.5839 3.0568 3.0568 3.1042 3.1309 7.1471 7.1471 12.3725 12.3725 13.3776 13.3780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3033 ( 5152 PWs) bands (ev): -41.1470 -41.1470 -10.0807 -10.0807 -1.4725 -1.4725 0.4059 0.4059 0.4550 0.4587 1.1967 1.1967 2.4330 2.4454 2.6196 2.6196 4.0985 4.0985 4.1586 4.1687 8.5747 8.5747 11.2022 11.2022 13.7448 13.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4550 ( 5182 PWs) bands (ev): -41.1467 -41.1467 -9.7285 -9.7285 -2.5318 -2.5318 0.0703 0.0703 0.1180 0.1191 1.2590 1.2590 2.4602 2.4637 2.6436 2.6436 4.8069 4.8069 4.8709 4.8741 9.6048 9.6048 10.3786 10.3786 14.1020 14.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5184 PWs) bands (ev): -41.1476 -41.1476 -10.5766 -10.5766 0.9084 0.9084 1.1136 1.1136 1.8794 1.8794 1.9319 1.9319 1.9721 1.9721 2.0312 2.0312 2.4698 2.4698 2.6289 2.6289 6.4049 6.4049 12.3397 12.3397 13.2764 13.2764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1517 ( 5161 PWs) bands (ev): -41.1473 -41.1473 -10.4304 -10.4304 0.0941 0.0944 0.8049 0.8077 1.0425 1.0469 1.3935 1.3942 2.3895 2.4200 2.5891 2.5910 3.0199 3.0214 3.0727 3.0978 7.2248 7.2249 11.9817 11.9868 13.2329 13.2371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3033 ( 5160 PWs) bands (ev): -41.1468 -41.1468 -10.0619 -10.0619 -1.4437 -1.4436 0.2943 0.2956 0.4025 0.4049 1.3686 1.3699 2.4387 2.4490 2.6309 2.6315 4.0376 4.0387 4.1103 4.1191 8.5433 8.5436 11.0496 11.0517 13.3337 13.3343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4550 ( 5161 PWs) bands (ev): -41.1464 -41.1464 -9.7110 -9.7110 -2.4979 -2.4979 -0.0107 -0.0104 0.0700 0.0707 1.4155 1.4159 2.4659 2.4687 2.6547 2.6549 4.7429 4.7433 4.8249 4.8275 9.4018 9.4023 10.2762 10.2763 13.5861 13.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5156 PWs) bands (ev): -41.1470 -41.1470 -10.5268 -10.5268 0.7083 0.7083 1.1973 1.1973 1.7667 1.7667 1.8291 1.8291 1.9278 1.9278 2.0311 2.0311 2.5268 2.5268 2.7064 2.7064 6.7928 6.7928 11.0738 11.0738 13.2877 13.2877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1517 ( 5156 PWs) bands (ev): -41.1467 -41.1467 -10.3814 -10.3814 0.1353 0.1383 0.5019 0.5024 0.9541 0.9575 1.7075 1.7114 2.3635 2.3797 2.6243 2.6362 2.9500 2.9555 3.0133 3.0349 7.4272 7.4276 10.9289 10.9337 13.2339 13.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3033 ( 5170 PWs) bands (ev): -41.1463 -41.1463 -10.0155 -10.0155 -1.3770 -1.3765 0.0273 0.0283 0.3195 0.3211 1.7830 1.7868 2.4571 2.4609 2.6863 2.6897 3.8730 3.8755 4.0172 4.0238 8.2106 8.2119 10.6488 10.6506 12.8468 12.8469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4550 ( 5170 PWs) bands (ev): -41.1459 -41.1459 -9.6679 -9.6679 -2.4190 -2.4189 -0.2368 -0.2364 -0.0102 -0.0098 1.8463 1.8478 2.4966 2.4970 2.7098 2.7108 4.5796 4.5801 4.7477 4.7498 8.2045 8.2054 10.6733 10.6739 12.6950 12.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5152 PWs) bands (ev): -41.1464 -41.1464 -10.4757 -10.4757 0.4756 0.4756 1.2963 1.2963 1.6188 1.6188 1.7835 1.7835 1.8901 1.8901 2.0275 2.0275 2.6074 2.6074 2.7799 2.7799 7.4618 7.4618 9.7286 9.7286 13.2014 13.2014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1517 ( 5151 PWs) bands (ev): -41.1462 -41.1462 -10.3312 -10.3311 0.1287 0.1451 0.2769 0.2924 0.8679 0.8707 1.9864 1.9922 2.3032 2.3079 2.6842 2.7113 2.8836 2.9055 3.0080 3.0209 7.7167 7.7180 9.7565 9.7574 13.0827 13.0829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3033 ( 5158 PWs) bands (ev): -41.1457 -41.1457 -9.9679 -9.9678 -1.3142 -1.3129 -0.2205 -0.2201 0.2410 0.2423 2.1310 2.1362 2.6686 2.6729 2.7941 2.8029 3.6486 3.6508 3.9315 3.9377 7.4525 7.4544 10.3081 10.3100 12.6310 12.6314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8844 0.8667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.4550 ( 5162 PWs) bands (ev): -41.1454 -41.1454 -9.6235 -9.6234 -2.3445 -2.3442 -0.4632 -0.4631 -0.0849 -0.0845 2.1822 2.1842 2.7363 2.7371 2.9366 2.9373 4.4021 4.4030 4.6825 4.6847 6.7053 6.7055 11.1082 11.1106 12.0578 12.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5160 PWs) bands (ev): -41.1461 -41.1461 -10.4541 -10.4541 0.3747 0.3747 1.3455 1.3455 1.5619 1.5619 1.7576 1.7576 1.8757 1.8757 2.0232 2.0232 2.6487 2.6487 2.8101 2.8101 8.3106 8.3106 8.6121 8.6121 13.1471 13.1472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1517 ( 5152 PWs) bands (ev): -41.1459 -41.1459 -10.3100 -10.3099 0.0698 0.0870 0.2485 0.2656 0.8327 0.8353 2.1108 2.1174 2.2535 2.2543 2.7190 2.7682 2.8311 2.8761 3.0383 3.0480 7.9477 7.9507 9.1512 9.1531 12.9835 12.9838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3033 ( 5138 PWs) bands (ev): -41.1455 -41.1455 -9.9477 -9.9477 -1.2891 -1.2874 -0.3211 -0.3198 0.2091 0.2103 2.1817 2.1854 2.7768 2.7773 3.1732 3.1841 3.3613 3.3687 3.8959 3.9023 7.0134 7.0149 10.2036 10.2067 12.4409 12.4415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4550 ( 5146 PWs) bands (ev): -41.1451 -41.1451 -9.6046 -9.6046 -2.3148 -2.3145 -0.5563 -0.5562 -0.1153 -0.1149 2.2162 2.2176 2.7897 2.7901 3.4673 3.4689 4.2350 4.2394 4.6564 4.6593 5.9131 5.9139 11.2073 11.2107 11.8187 11.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5161 PWs) bands (ev): -41.1471 -41.1471 -10.5415 -10.5415 0.7787 0.7802 1.1713 1.1715 1.7437 1.7545 1.8484 1.8511 1.9429 1.9558 2.0779 2.0820 2.4905 2.5005 2.6801 2.6913 6.6639 6.6640 11.5433 11.5478 12.9219 12.9281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1517 ( 5156 PWs) bands (ev): -41.1469 -41.1469 -10.3959 -10.3959 0.1251 0.1265 0.5903 0.5960 0.9594 0.9680 1.6281 1.6312 2.3760 2.3963 2.6101 2.6172 2.9592 2.9800 3.0253 3.0532 7.3654 7.3656 11.3737 11.3879 12.7128 12.7429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3033 ( 5161 PWs) bands (ev): -41.1464 -41.1464 -10.0292 -10.0292 -1.3961 -1.3958 0.1073 0.1171 0.3278 0.3389 1.6620 1.6657 2.4368 2.4463 2.6703 2.6760 3.9161 3.9450 4.0258 4.0544 8.3680 8.3694 10.8389 10.8525 12.4332 12.4767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.4550 ( 5179 PWs) bands (ev): -41.1461 -41.1461 -9.6807 -9.6807 -2.4417 -2.4417 -0.1690 -0.1571 -0.0015 0.0114 1.7147 1.7185 2.4616 2.4767 2.6914 2.7024 4.6160 4.6454 4.7505 4.7792 8.6532 8.6586 10.5540 10.5559 12.0888 12.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5159 PWs) bands (ev): -41.1466 -41.1466 -10.4908 -10.4908 0.5785 0.5826 1.2636 1.2637 1.5024 1.5050 1.8086 1.8164 1.9161 1.9289 2.1459 2.1507 2.5409 2.5502 2.7508 2.7612 7.1968 7.1969 10.4668 10.4700 12.2703 12.2729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1517 ( 5155 PWs) bands (ev): -41.1463 -41.1463 -10.3460 -10.3460 0.1514 0.1596 0.3580 0.3657 0.8350 0.8464 1.9179 1.9261 2.3318 2.3440 2.6536 2.6777 2.9014 2.9286 2.9926 3.0160 7.6218 7.6224 10.3743 10.3818 12.2021 12.2170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3033 ( 5173 PWs) bands (ev): -41.1459 -41.1459 -9.9819 -9.9819 -1.3322 -1.3315 -0.1302 -0.1177 0.2254 0.2404 2.0871 2.1068 2.4592 2.4942 2.7777 2.7937 3.7398 3.7751 3.9226 3.9559 7.8425 7.8468 10.3822 10.3857 11.9552 11.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.4550 ( 5161 PWs) bands (ev): -41.1455 -41.1455 -9.6366 -9.6365 -2.3660 -2.3659 -0.3849 -0.3702 -0.0942 -0.0772 2.1543 2.1866 2.5048 2.5707 2.8210 2.8529 4.4541 4.4929 4.6719 4.7090 7.4108 7.4176 10.5850 10.6035 11.3415 11.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5156 PWs) bands (ev): -41.1461 -41.1461 -10.4540 -10.4540 0.4277 0.4337 1.3342 1.3386 1.3558 1.3587 1.7698 1.7804 1.8964 1.9103 2.1694 2.1729 2.6149 2.6240 2.7873 2.7959 8.0248 8.0250 9.2140 9.2143 11.9435 11.9437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1517 ( 5154 PWs) bands (ev): -41.1459 -41.1459 -10.3099 -10.3098 0.1062 0.1269 0.2577 0.2754 0.7500 0.7622 2.1188 2.1326 2.2709 2.2837 2.7011 2.7514 2.8495 2.8843 3.0195 3.0309 7.9671 7.9698 9.3991 9.4008 12.0255 12.0303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3033 ( 5147 PWs) bands (ev): -41.1455 -41.1455 -9.9476 -9.9476 -1.2891 -1.2878 -0.2926 -0.2797 0.1558 0.1720 2.2310 2.2557 2.6614 2.7032 3.0722 3.0897 3.5033 3.5236 3.8551 3.8735 7.2431 7.2478 9.9148 9.9242 12.1069 12.1214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.4550 ( 5151 PWs) bands (ev): -41.1451 -41.1451 -9.6045 -9.6045 -2.3152 -2.3149 -0.5367 -0.5218 -0.1569 -0.1392 2.2629 2.2930 2.7027 2.7474 3.3244 3.3334 4.2986 4.3306 4.6221 4.6513 6.2791 6.2826 9.9759 9.9989 11.8389 11.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5149 PWs) bands (ev): -41.1461 -41.1461 -10.4540 -10.4540 0.4973 0.5079 1.1812 1.1875 1.3388 1.3398 1.7807 1.7984 1.8891 1.9100 2.3181 2.3230 2.5539 2.5680 2.7693 2.7825 7.9025 7.9026 9.9025 9.9053 11.0006 11.0041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1517 ( 5148 PWs) bands (ev): -41.1459 -41.1459 -10.3097 -10.3097 0.1446 0.1662 0.2834 0.2965 0.6546 0.6755 2.1245 2.1449 2.2942 2.3125 2.6817 2.7355 2.8659 2.8939 2.9996 3.0130 7.9860 7.9884 9.7750 9.7762 11.2756 11.2837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3033 ( 5147 PWs) bands (ev): -41.1455 -41.1455 -9.9475 -9.9474 -1.2890 -1.2883 -0.2551 -0.2315 0.0957 0.1238 2.3110 2.4214 2.4533 2.5846 3.0345 3.0530 3.5973 3.6524 3.7866 3.8372 7.5441 7.5540 9.4990 9.5170 12.0011 12.0144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.8522 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.4550 ( 5150 PWs) bands (ev): -41.1451 -41.1451 -9.6043 -9.6043 -2.3155 -2.3153 -0.5096 -0.4834 -0.2019 -0.1716 2.3401 2.4512 2.5249 2.6601 3.2244 3.2417 4.3363 4.3953 4.5885 4.6439 6.7708 6.7820 9.0428 9.0759 12.0681 12.0732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5144 PWs) bands (ev): -41.1460 -41.1460 -10.4385 -10.4385 0.4806 0.4959 1.0367 1.0479 1.3734 1.3739 1.7674 1.7911 1.8725 1.8989 2.3792 2.3820 2.5852 2.6075 2.7514 2.7699 8.7147 8.7203 9.1165 9.1221 10.5637 10.5648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1517 ( 5148 PWs) bands (ev): -41.1458 -41.1458 -10.2945 -10.2945 0.1365 0.1698 0.2641 0.2820 0.5679 0.5934 2.2085 2.2367 2.2737 2.2893 2.6981 2.7867 2.8392 2.8847 3.0050 3.0158 8.3573 8.3669 9.2175 9.2292 11.0260 11.0288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3033 ( 5145 PWs) bands (ev): -41.1453 -41.1453 -9.9330 -9.9329 -1.2715 -1.2709 -0.3013 -0.2724 0.0351 0.0692 2.3396 2.4153 2.5696 2.6605 3.3175 3.3628 3.4351 3.4864 3.7189 3.7483 7.4613 7.4758 8.9728 8.9999 12.2758 12.2793 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 0.0415 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.4550 ( 5147 PWs) bands (ev): -41.1450 -41.1450 -9.5907 -9.5907 -2.2952 -2.2951 -0.5577 -0.5267 -0.2509 -0.2151 2.3650 2.4508 2.6114 2.7106 3.5517 3.5529 4.2767 4.3347 4.5451 4.5984 6.4990 6.5112 8.3948 8.4320 12.5927 12.5988 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6762 ev ! total energy = -135.89304375 Ry Harris-Foulkes estimate = -135.89304375 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.29759285 Ry hartree contribution = 44.18398093 Ry xc contribution = -50.83488416 Ry ewald contribution = -67.94450705 Ry smearing contrib. (-TS) = -0.00004061 Ry convergence has been achieved in 10 iterations Writing output data file LiNiN.save init_run : 4.80s CPU 27.99s WALL ( 1 calls) electrons : 34.05s CPU 37.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 3.29s WALL ( 1 calls) potinit : 0.51s CPU 2.13s WALL ( 1 calls) Called by electrons: c_bands : 27.62s CPU 28.11s WALL ( 10 calls) sum_band : 4.90s CPU 5.84s WALL ( 10 calls) v_of_rho : 0.30s CPU 1.48s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.29s CPU 0.93s WALL ( 11 calls) newd : 0.94s CPU 1.34s WALL ( 11 calls) mix_rho : 0.22s CPU 1.52s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.21s WALL ( 840 calls) cegterg : 25.72s CPU 26.06s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.30s WALL ( 400 calls) addusdens : 0.31s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 18.45s CPU 19.64s WALL ( 1306 calls) s_psi : 1.03s CPU 1.14s WALL ( 1306 calls) g_psi : 0.02s CPU 0.05s WALL ( 866 calls) cdiaghg : 3.32s CPU 3.71s WALL ( 1266 calls) cegterg:over : 1.63s CPU 1.40s WALL ( 866 calls) cegterg:upda : 0.08s CPU 0.32s WALL ( 866 calls) cegterg:last : 0.05s CPU 0.18s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 16.11s CPU 16.44s WALL ( 1306 calls) h_psi:vnl : 2.31s CPU 3.14s WALL ( 1306 calls) add_vuspsi : 0.48s CPU 0.96s WALL ( 1306 calls) General routines calbec : 2.49s CPU 2.61s WALL ( 1706 calls) fft : 0.75s CPU 3.83s WALL ( 205 calls) fftw : 18.80s CPU 19.12s WALL ( 119168 calls) Parallel routines fft_scatter : 12.65s CPU 12.92s WALL ( 119373 calls) PWSCF : 0m58.20s CPU 3m 8.87s WALL This run was terminated on: 15: 1:14 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=