Program PWSCF v.5.1.1 starts on 6Oct2015 at 18:18:12 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 28 28 7 776 776 115 Max 29 29 8 779 779 124 Sum 1345 1345 379 37301 37301 5765 bravais-lattice index = 14 lattice parameter (alat) = 6.8786 a.u. unit-cell volume = 264.8232 (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)= 6.878603 celldm(2)= 1.000000 celldm(3)= 0.939560 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 0.939560 ) 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 1.064327 ) 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 0.1520468), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.3040936), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4561404), wk = 0.0044643 k( 5) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0133929 k( 6) = ( 0.0000000 0.1443376 0.1520468), wk = 0.0267857 k( 7) = ( 0.0000000 0.1443376 0.3040936), wk = 0.0267857 k( 8) = ( 0.0000000 0.1443376 0.4561404), wk = 0.0267857 k( 9) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0133929 k( 10) = ( 0.0000000 0.2886751 0.1520468), wk = 0.0267857 k( 11) = ( 0.0000000 0.2886751 0.3040936), wk = 0.0267857 k( 12) = ( 0.0000000 0.2886751 0.4561404), wk = 0.0267857 k( 13) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0133929 k( 14) = ( 0.0000000 0.4330127 0.1520468), wk = 0.0267857 k( 15) = ( 0.0000000 0.4330127 0.3040936), wk = 0.0267857 k( 16) = ( 0.0000000 0.4330127 0.4561404), wk = 0.0267857 k( 17) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0066964 k( 18) = ( 0.0000000 -0.5773503 0.1520468), wk = 0.0133929 k( 19) = ( 0.0000000 -0.5773503 0.3040936), wk = 0.0133929 k( 20) = ( 0.0000000 -0.5773503 0.4561404), wk = 0.0133929 k( 21) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0133929 k( 22) = ( 0.1250000 0.2165064 0.1520468), wk = 0.0267857 k( 23) = ( 0.1250000 0.2165064 0.3040936), wk = 0.0267857 k( 24) = ( 0.1250000 0.2165064 0.4561404), wk = 0.0267857 k( 25) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0267857 k( 26) = ( 0.1250000 0.3608439 0.1520468), wk = 0.0535714 k( 27) = ( 0.1250000 0.3608439 0.3040936), wk = 0.0535714 k( 28) = ( 0.1250000 0.3608439 0.4561404), wk = 0.0535714 k( 29) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0267857 k( 30) = ( 0.1250000 0.5051815 0.1520468), wk = 0.0535714 k( 31) = ( 0.1250000 0.5051815 0.3040936), wk = 0.0535714 k( 32) = ( 0.1250000 0.5051815 0.4561404), wk = 0.0535714 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0133929 k( 34) = ( 0.2500000 0.4330127 0.1520468), wk = 0.0267857 k( 35) = ( 0.2500000 0.4330127 0.3040936), wk = 0.0267857 k( 36) = ( 0.2500000 0.4330127 0.4561404), wk = 0.0267857 k( 37) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0133929 k( 38) = ( 0.2500000 0.5773503 0.1520468), wk = 0.0267857 k( 39) = ( 0.2500000 0.5773503 0.3040936), wk = 0.0267857 k( 40) = ( 0.2500000 0.5773503 0.4561404), 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: 37301 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 210, 26) NL pseudopotentials 0.10 Mb ( 105, 62) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 778) G-vector shells 0.00 Mb ( 403) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 210, 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 63.4 secs per-process dynamical memory: 37.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 71.0 secs total energy = -135.79124395 Ry Harris-Foulkes estimate = -136.00917747 Ry estimated scf accuracy < 0.51669762 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 1.9 total cpu time spent up to now is 74.4 secs total energy = -135.86161124 Ry Harris-Foulkes estimate = -135.93107964 Ry estimated scf accuracy < 0.22453311 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 1.6 total cpu time spent up to now is 77.3 secs total energy = -135.89597203 Ry Harris-Foulkes estimate = -135.91122157 Ry estimated scf accuracy < 0.06999258 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 1.5 total cpu time spent up to now is 80.1 secs total energy = -135.90048487 Ry Harris-Foulkes estimate = -135.90293359 Ry estimated scf accuracy < 0.00768305 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-05, avg # of iterations = 3.2 total cpu time spent up to now is 83.5 secs total energy = -135.90126120 Ry Harris-Foulkes estimate = -135.90138449 Ry estimated scf accuracy < 0.00040012 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 4.3 total cpu time spent up to now is 88.5 secs total energy = -135.90134922 Ry Harris-Foulkes estimate = -135.90137689 Ry estimated scf accuracy < 0.00013272 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 91.1 secs total energy = -135.90136486 Ry Harris-Foulkes estimate = -135.90136602 Ry estimated scf accuracy < 0.00000490 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.7 total cpu time spent up to now is 95.0 secs total energy = -135.90136592 Ry Harris-Foulkes estimate = -135.90136586 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.3 total cpu time spent up to now is 98.6 secs total energy = -135.90136598 Ry Harris-Foulkes estimate = -135.90136601 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-10, avg # of iterations = 1.6 total cpu time spent up to now is 101.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4665 PWs) bands (ev): -40.1406 -40.1406 -10.2364 -10.2364 1.4946 1.4946 1.8026 1.8026 2.5463 2.5463 2.6105 2.6105 2.6623 2.6623 2.6854 2.6854 3.1217 3.1217 3.2749 3.2749 7.6100 7.6100 14.4409 14.4409 14.4643 14.4643 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 0.1520 ( 4689 PWs) bands (ev): -40.1403 -40.1403 -10.0612 -10.0612 0.6624 0.6624 1.5682 1.5682 1.6285 1.6377 1.7076 1.7076 3.0679 3.1026 3.2618 3.2618 3.8365 3.8365 3.8856 3.9123 8.5237 8.5237 13.6777 13.6777 14.6027 14.6033 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 0.3041 ( 4665 PWs) bands (ev): -40.1395 -40.1395 -9.6116 -9.6116 -1.0343 -1.0343 0.8495 0.8495 0.8980 0.9016 1.7531 1.7531 3.1175 3.1299 3.3039 3.3039 5.0221 5.0221 5.0839 5.0943 10.0074 10.0074 12.4958 12.4958 14.9833 14.9835 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 0.4561 ( 4641 PWs) bands (ev): -40.1388 -40.1388 -9.1682 -9.1682 -2.2369 -2.2369 0.4714 0.4714 0.5186 0.5196 1.8092 1.8092 3.1497 3.1532 3.3333 3.3333 5.8352 5.8352 5.9008 5.9041 10.9949 10.9949 11.7526 11.7526 15.4078 15.4080 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 ( 4679 PWs) bands (ev): -40.1403 -40.1403 -10.2135 -10.2135 1.4240 1.4240 1.8364 1.8364 2.5186 2.5186 2.5598 2.5598 2.6089 2.6089 2.6697 2.6697 3.1542 3.1542 3.3155 3.3155 7.7241 7.7241 13.5265 13.5265 14.5399 14.5399 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 0.1520 ( 4666 PWs) bands (ev): -40.1399 -40.1399 -10.0386 -10.0386 0.6772 0.6779 1.3315 1.3340 1.5629 1.5674 1.9754 1.9763 3.0676 3.0971 3.2693 3.2717 3.7982 3.7997 3.8522 3.8769 8.5807 8.5808 13.1781 13.1839 14.5957 14.6015 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 0.3041 ( 4658 PWs) bands (ev): -40.1391 -40.1391 -9.5901 -9.5901 -1.0059 -1.0057 0.7285 0.7297 0.8411 0.8434 1.9433 1.9447 3.1233 3.1332 3.3179 3.3186 4.9555 4.9566 5.0299 5.0388 9.9404 9.9407 12.2855 12.2881 14.6876 14.6877 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 0.4561 ( 4659 PWs) bands (ev): -40.1384 -40.1384 -9.1481 -9.1481 -2.2031 -2.2031 0.3825 0.3828 0.4663 0.4670 1.9848 1.9853 3.1556 3.1583 3.3468 3.3470 5.7635 5.7639 5.8491 5.8519 10.7700 10.7706 11.5574 11.5575 15.0054 15.0082 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 ( 4677 PWs) bands (ev): -40.1393 -40.1393 -10.1570 -10.1570 1.2084 1.2084 1.9269 1.9269 2.3703 2.3703 2.4673 2.4673 2.5619 2.5619 2.6658 2.6658 3.2301 3.2301 3.4117 3.4117 8.0731 8.0731 12.2716 12.2716 14.6397 14.6397 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 0.1520 ( 4676 PWs) bands (ev): -40.1390 -40.1390 -9.9830 -9.9829 0.6907 0.6967 1.0236 1.0275 1.4627 1.4661 2.3246 2.3288 3.0342 3.0479 3.3187 3.3317 3.7232 3.7306 3.7948 3.8138 8.7179 8.7184 12.1175 12.1231 14.6452 14.6702 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 0.3041 ( 4669 PWs) bands (ev): -40.1382 -40.1382 -9.5369 -9.5369 -0.9403 -0.9395 0.4382 0.4388 0.7481 0.7496 2.4042 2.4082 3.1415 3.1443 3.3870 3.3908 4.7760 4.7784 4.9237 4.9303 9.4557 9.4573 11.8650 11.8674 14.2940 14.2948 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 0.4561 ( 4662 PWs) bands (ev): -40.1376 -40.1376 -9.0984 -9.0984 -2.1247 -2.1245 0.1359 0.1362 0.3770 0.3774 2.4662 2.4678 3.1894 3.1894 3.4146 3.4157 5.5795 5.5800 5.7615 5.7636 9.3544 9.3553 11.9350 11.9353 14.0540 14.0544 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 ( 4695 PWs) bands (ev): -40.1384 -40.1384 -10.0989 -10.0989 0.9557 0.9557 2.0397 2.0397 2.2052 2.2052 2.4133 2.4133 2.5183 2.5183 2.6563 2.6563 3.3393 3.3393 3.5025 3.5025 8.6893 8.6893 10.9674 10.9674 14.6081 14.6081 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 0.1520 ( 4678 PWs) bands (ev): -40.1380 -40.1380 -9.9256 -9.9255 0.5912 0.6056 0.8705 0.8847 1.3656 1.3684 2.6276 2.6336 2.9666 2.9693 3.3990 3.4266 3.6401 3.6643 3.8151 3.8251 8.8833 8.8848 11.0235 11.0247 14.4849 14.4851 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 0.3041 ( 4683 PWs) bands (ev): -40.1373 -40.1373 -9.4820 -9.4819 -0.8778 -0.8758 0.1654 0.1667 0.6601 0.6613 2.7752 2.7801 3.3952 3.4000 3.5162 3.5252 4.5313 4.5330 4.8252 4.8314 8.4963 8.4982 11.6016 11.6030 13.9875 13.9880 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 0.8688 0.8540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.4561 ( 4671 PWs) bands (ev): -40.1367 -40.1367 -9.0468 -9.0468 -2.0508 -2.0505 -0.1116 -0.1115 0.2933 0.2937 2.8262 2.8280 3.4639 3.4644 3.7002 3.7005 5.3730 5.3745 5.6872 5.6894 7.6457 7.6457 12.3643 12.3660 13.3321 13.3324 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 ( 4704 PWs) bands (ev): -40.1380 -40.1380 -10.0743 -10.0743 0.8455 0.8455 2.0998 2.0998 2.1448 2.1448 2.3755 2.3755 2.5017 2.5017 2.6494 2.6494 3.3938 3.3938 3.5409 3.5409 9.3931 9.3931 9.9869 9.9869 14.5673 14.5673 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 0.1520 ( 4674 PWs) bands (ev): -40.1376 -40.1376 -9.9013 -9.9012 0.5039 0.5175 0.8616 0.8758 1.3262 1.3288 2.7546 2.7604 2.9182 2.9184 3.4458 3.4961 3.5766 3.6240 3.8638 3.8716 8.9882 8.9911 10.5169 10.5184 14.3903 14.3907 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 0.3041 ( 4686 PWs) bands (ev): -40.1369 -40.1369 -9.4587 -9.4586 -0.8524 -0.8495 0.0539 0.0565 0.6243 0.6255 2.8236 2.8265 3.5056 3.5071 3.9483 3.9547 4.2359 4.2391 4.7841 4.7905 7.9714 7.9727 11.5249 11.5276 13.7835 13.7841 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 0.4561 ( 4662 PWs) bands (ev): -40.1363 -40.1363 -9.0248 -9.0248 -2.0215 -2.0211 -0.2138 -0.2135 0.2593 0.2597 2.8590 2.8601 3.5197 3.5203 4.3696 4.3728 5.1390 5.1460 5.6573 5.6603 6.7382 6.7400 12.4810 12.4836 13.0700 13.0704 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 ( 4685 PWs) bands (ev): -40.1396 -40.1396 -10.1737 -10.1737 1.2837 1.2857 1.8984 1.8987 2.3441 2.3543 2.4882 2.4909 2.5806 2.5932 2.7259 2.7313 3.1788 3.1879 3.3829 3.3942 7.9562 7.9562 12.7129 12.7177 14.3284 14.3355 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 0.1520 ( 4673 PWs) bands (ev): -40.1392 -40.1392 -9.9994 -9.9994 0.6932 0.6964 1.1104 1.1160 1.4694 1.4791 2.2365 2.2402 3.0493 3.0674 3.2992 3.3077 3.7335 3.7586 3.8026 3.8321 8.6793 8.6794 12.5326 12.5471 14.0989 14.1293 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 0.3041 ( 4661 PWs) bands (ev): -40.1384 -40.1384 -9.5526 -9.5526 -0.9591 -0.9586 0.5240 0.5352 0.7584 0.7711 2.2702 2.2743 3.1167 3.1265 3.3683 3.3748 4.8206 4.8555 4.9335 4.9678 9.6741 9.6758 12.0312 12.0453 13.7917 13.8376 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 0.4561 ( 4658 PWs) bands (ev): -40.1378 -40.1378 -9.1132 -9.1131 -2.1472 -2.1471 0.2085 0.2219 0.3879 0.4024 2.3201 2.3242 3.1467 3.1639 3.3937 3.4066 5.6189 5.6533 5.7655 5.7992 9.8801 9.8866 11.8189 11.8206 13.3509 13.3840 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 ( 4671 PWs) bands (ev): -40.1386 -40.1386 -10.1160 -10.1160 1.0633 1.0686 2.0002 2.0003 2.0784 2.0800 2.4438 2.4516 2.5502 2.5630 2.8041 2.8102 3.2451 3.2530 3.4722 3.4824 8.4450 8.4450 11.6623 11.6658 13.7793 13.7822 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 0.1520 ( 4681 PWs) bands (ev): -40.1383 -40.1383 -9.9425 -9.9425 0.6552 0.6689 0.9119 0.9229 1.3327 1.3456 2.5563 2.5657 2.9956 3.0070 3.3605 3.3861 3.6670 3.6941 3.7884 3.8083 8.8481 8.8489 11.5647 11.5730 13.6754 13.6921 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 0.3041 ( 4678 PWs) bands (ev): -40.1375 -40.1375 -9.4981 -9.4981 -0.8958 -0.8946 0.2613 0.2755 0.6466 0.6637 2.7381 2.7593 3.1409 3.1785 3.5042 3.5214 4.6270 4.6681 4.8183 4.8576 8.9751 8.9801 11.5782 11.5810 13.3253 13.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.4561 ( 4670 PWs) bands (ev): -40.1369 -40.1369 -9.0620 -9.0620 -2.0721 -2.0719 -0.0299 -0.0134 0.2872 0.3061 2.8044 2.8387 3.1964 3.2673 3.5601 3.5948 5.4332 5.4768 5.6794 5.7212 8.4518 8.4594 11.7437 11.7647 12.6007 12.6118 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 ( 4688 PWs) bands (ev): -40.1380 -40.1380 -10.0741 -10.0741 0.8947 0.9022 1.9112 1.9155 2.0967 2.0980 2.3919 2.4024 2.5277 2.5417 2.8254 2.8296 3.3479 3.3574 3.5138 3.5233 9.2068 9.2072 10.4750 10.4756 13.4566 13.4574 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 0.1520 ( 4686 PWs) bands (ev): -40.1376 -40.1376 -9.9011 -9.9011 0.5406 0.5588 0.8676 0.8827 1.2414 1.2549 2.7693 2.7842 2.9317 2.9450 3.4245 3.4763 3.6004 3.6372 3.8425 3.8508 9.0590 9.0620 10.6807 10.6822 13.5465 13.5518 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 0.3041 ( 4675 PWs) bands (ev): -40.1369 -40.1369 -9.4584 -9.4584 -0.8523 -0.8501 0.0796 0.0942 0.5712 0.5894 2.8813 2.9058 3.3702 3.4115 3.8604 3.8789 4.3722 4.3934 4.7415 4.7620 8.2316 8.2365 11.1306 11.1403 13.4997 13.5165 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 0.4561 ( 4658 PWs) bands (ev): -40.1363 -40.1363 -9.0246 -9.0246 -2.0218 -2.0215 -0.1981 -0.1816 0.2192 0.2389 2.9138 2.9443 3.4170 3.4632 4.1850 4.1948 5.2417 5.2756 5.6219 5.6529 7.1481 7.1520 11.1001 11.1242 13.0809 13.0856 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 ( 4677 PWs) bands (ev): -40.1380 -40.1380 -10.0740 -10.0740 0.9582 0.9712 1.7369 1.7456 2.0898 2.0911 2.4083 2.4270 2.5167 2.5389 3.0184 3.0260 3.2558 3.2671 3.4961 3.5090 9.1056 9.1059 11.0561 11.0587 12.5978 12.6003 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 0.1520 ( 4689 PWs) bands (ev): -40.1376 -40.1376 -9.9009 -9.9009 0.5832 0.6075 0.8813 0.8961 1.1456 1.1680 2.7806 2.8037 2.9527 2.9714 3.4023 3.4581 3.6217 3.6514 3.8203 3.8292 9.1288 9.1317 10.9146 10.9164 12.8961 12.9040 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 0.3041 ( 4681 PWs) bands (ev): -40.1369 -40.1369 -9.4582 -9.4582 -0.8520 -0.8508 0.1126 0.1380 0.5140 0.5445 2.9770 3.0862 3.1387 3.2679 3.8261 3.8449 4.4700 4.5322 4.6691 4.7276 8.5824 8.5934 10.5986 10.6179 13.4908 13.5068 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 0.9983 0.8615 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.4561 ( 4676 PWs) bands (ev): -40.1363 -40.1363 -9.0243 -9.0243 -2.0221 -2.0219 -0.1759 -0.1482 0.1785 0.2106 3.0050 3.1184 3.2156 3.3540 4.0647 4.0825 5.2920 5.3548 5.5913 5.6504 7.7096 7.7219 10.0563 10.0915 13.3372 13.3426 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 ( 4679 PWs) bands (ev): -40.1377 -40.1377 -10.0562 -10.0562 0.9255 0.9435 1.5923 1.6064 2.1347 2.1354 2.3882 2.4144 2.4958 2.5246 3.0906 3.0958 3.3050 3.3283 3.4638 3.4854 9.8293 9.8336 10.3440 10.3476 12.1662 12.1666 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 0.1520 ( 4676 PWs) bands (ev): -40.1374 -40.1374 -9.8834 -9.8833 0.5507 0.5815 0.8752 0.8926 1.0628 1.0868 2.8683 2.9006 2.9327 2.9468 3.4246 3.5141 3.5894 3.6385 3.8417 3.8475 9.4353 9.4447 10.3678 10.3787 12.6999 12.7025 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 0.3041 ( 4680 PWs) bands (ev): -40.1366 -40.1366 -9.4413 -9.4413 -0.8338 -0.8328 0.0543 0.0841 0.4547 0.4905 3.0048 3.0821 3.2570 3.3487 4.1627 4.2265 4.2818 4.3456 4.5919 4.6234 8.4523 8.4675 10.0444 10.0724 13.8929 13.8995 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 0.0718 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.4561 ( 4686 PWs) bands (ev): -40.1361 -40.1361 -9.0084 -9.0083 -2.0021 -2.0019 -0.2341 -0.2025 0.1309 0.1678 3.0308 3.1210 3.3039 3.4091 4.4807 4.4821 5.2133 5.2727 5.5391 5.5931 7.3694 7.3822 9.3621 9.4010 13.8522 13.8586 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 0.9964 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5570 ev ! total energy = -135.90136598 Ry Harris-Foulkes estimate = -135.90136598 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.70166596 Ry hartree contribution = 42.87076118 Ry xc contribution = -50.93525265 Ry ewald contribution = -70.13516431 Ry smearing contrib. (-TS) = -0.00004424 Ry convergence has been achieved in 10 iterations Writing output data file LiNiN.save init_run : 7.98s CPU 28.08s WALL ( 1 calls) electrons : 34.66s CPU 38.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 4.26s WALL ( 1 calls) potinit : 0.46s CPU 2.02s WALL ( 1 calls) Called by electrons: c_bands : 27.84s CPU 28.38s WALL ( 10 calls) sum_band : 5.58s CPU 6.45s WALL ( 10 calls) v_of_rho : 0.29s CPU 1.43s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.28s CPU 0.92s WALL ( 11 calls) newd : 0.88s CPU 1.41s WALL ( 11 calls) mix_rho : 0.16s CPU 1.48s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.19s WALL ( 840 calls) cegterg : 26.01s CPU 26.22s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.30s WALL ( 400 calls) addusdens : 0.33s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 18.54s CPU 19.47s WALL ( 1390 calls) s_psi : 1.01s CPU 1.06s WALL ( 1390 calls) g_psi : 0.02s CPU 0.04s WALL ( 950 calls) cdiaghg : 3.54s CPU 3.43s WALL ( 1350 calls) cegterg:over : 1.61s CPU 1.42s WALL ( 950 calls) cegterg:upda : 0.08s CPU 0.31s WALL ( 950 calls) cegterg:last : 0.03s CPU 0.16s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 15.69s CPU 16.03s WALL ( 1390 calls) h_psi:vnl : 2.82s CPU 3.37s WALL ( 1390 calls) add_vuspsi : 0.52s CPU 0.93s WALL ( 1390 calls) General routines calbec : 2.92s CPU 2.73s WALL ( 1790 calls) fft : 0.98s CPU 1.81s WALL ( 205 calls) fftw : 19.06s CPU 19.31s WALL ( 121352 calls) Parallel routines fft_scatter : 13.51s CPU 13.62s WALL ( 121557 calls) PWSCF : 0m49.13s CPU 1m47.15s WALL This run was terminated on: 18:19:55 6Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=