Program PWSCF v.5.1.1 starts on 27Aug2015 at 2:13:45 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 46 19 5 1430 392 63 Max 47 20 6 1433 409 68 Sum 2221 955 283 68681 19195 3143 bravais-lattice index = 14 lattice parameter (alat) = 8.3689 a.u. unit-cell volume = 414.4611 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 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)= 8.368859 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 68681 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 102, 28) NL pseudopotentials 0.05 Mb ( 51, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1432) G-vector shells 0.00 Mb ( 464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 102, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 19.99901, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 54.0 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 62.0 secs total energy = -203.24784867 Ry Harris-Foulkes estimate = -203.40646207 Ry estimated scf accuracy < 0.35734053 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.0 total cpu time spent up to now is 66.1 secs total energy = -203.32897433 Ry Harris-Foulkes estimate = -203.45482634 Ry estimated scf accuracy < 0.54536791 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 2.3 total cpu time spent up to now is 69.5 secs total energy = -203.37341071 Ry Harris-Foulkes estimate = -203.37893064 Ry estimated scf accuracy < 0.01781497 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.91E-05, avg # of iterations = 3.5 total cpu time spent up to now is 73.8 secs total energy = -203.37733450 Ry Harris-Foulkes estimate = -203.38219312 Ry estimated scf accuracy < 0.02758870 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.91E-05, avg # of iterations = 1.2 total cpu time spent up to now is 76.6 secs total energy = -203.37881439 Ry Harris-Foulkes estimate = -203.37914894 Ry estimated scf accuracy < 0.00145012 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-06, avg # of iterations = 3.1 total cpu time spent up to now is 80.3 secs total energy = -203.37917110 Ry Harris-Foulkes estimate = -203.37915083 Ry estimated scf accuracy < 0.00007762 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 3.4 total cpu time spent up to now is 84.4 secs total energy = -203.37911587 Ry Harris-Foulkes estimate = -203.37919709 Ry estimated scf accuracy < 0.00034607 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 3.0 total cpu time spent up to now is 88.1 secs total energy = -203.37915273 Ry Harris-Foulkes estimate = -203.37915284 Ry estimated scf accuracy < 0.00000083 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 3.9 total cpu time spent up to now is 92.9 secs total energy = -203.37915339 Ry Harris-Foulkes estimate = -203.37915382 Ry estimated scf accuracy < 0.00000395 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 1.9 total cpu time spent up to now is 95.9 secs total energy = -203.37915337 Ry Harris-Foulkes estimate = -203.37915352 Ry estimated scf accuracy < 0.00000087 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 1.5 total cpu time spent up to now is 98.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -65.3191 -65.3191 -37.3832 -37.3832 -36.3578 -36.3578 -36.3578 -36.3578 -5.7342 -5.7342 3.0772 3.0772 3.6163 3.6163 3.6163 3.6163 5.9286 5.9286 5.9286 5.9286 8.1481 8.1481 8.1743 8.1743 8.5709 8.5709 8.5709 8.5709 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2397 PWs) bands (ev): -65.3191 -65.3191 -37.3833 -37.3833 -36.3580 -36.3580 -36.3578 -36.3578 -5.6295 -5.6295 2.8839 2.8839 3.4373 3.4373 3.6361 3.6416 5.9025 5.9063 5.9063 5.9189 7.4789 7.4789 8.0966 8.0966 8.3267 8.3457 9.0077 9.0077 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2403 PWs) bands (ev): -65.3190 -65.3190 -37.3838 -37.3838 -36.3589 -36.3589 -36.3580 -36.3580 -5.3741 -5.3741 2.2099 2.2099 3.3625 3.3625 3.6766 3.6840 5.9048 5.9048 5.9087 5.9328 6.6413 6.6413 7.6870 7.6870 7.8608 7.8847 9.3644 9.3644 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2407 PWs) bands (ev): -65.3190 -65.3190 -37.3842 -37.3842 -36.3597 -36.3597 -36.3582 -36.3582 -5.1435 -5.1435 1.6472 1.6472 3.3588 3.3588 3.7008 3.7042 5.9671 5.9671 5.9965 6.0099 6.1305 6.1305 7.3411 7.3411 7.4874 7.5000 9.3893 9.3893 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 0.9997 0.9997 0.9977 0.9938 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2397 PWs) bands (ev): -65.3191 -65.3191 -37.3833 -37.3833 -36.3580 -36.3580 -36.3578 -36.3578 -5.6295 -5.6295 2.8839 2.8839 3.4373 3.4373 3.6361 3.6416 5.9025 5.9063 5.9063 5.9189 7.4789 7.4789 8.0966 8.0966 8.3267 8.3457 9.0077 9.0077 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2401 PWs) bands (ev): -65.3191 -65.3191 -37.3834 -37.3834 -36.3581 -36.3581 -36.3579 -36.3579 -5.5946 -5.5946 2.8450 2.8450 3.4043 3.4043 3.6176 3.6176 5.8220 5.8220 5.9680 5.9680 7.6232 7.6232 7.8036 7.8036 7.9618 7.9618 9.4647 9.4647 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2406 PWs) bands (ev): -65.3190 -65.3190 -37.3838 -37.3837 -36.3589 -36.3587 -36.3581 -36.3581 -5.3886 -5.3879 2.3644 2.3954 3.2900 3.3350 3.6182 3.6269 5.7585 5.7669 5.9963 6.0008 6.8639 6.8863 7.4171 7.4331 7.6211 7.6320 9.9556 9.9834 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 0.9977 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2402 PWs) bands (ev): -65.3190 -65.3190 -37.3843 -37.3840 -36.3597 -36.3594 -36.3583 -36.3583 -5.1444 -5.1426 1.8363 1.8776 3.1972 3.2600 3.6032 3.6159 5.8224 5.8503 6.0277 6.0317 6.1795 6.2002 7.1385 7.1560 7.2549 7.2725 10.0556 10.0852 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 0.9774 0.9698 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2396 PWs) bands (ev): -65.3190 -65.3190 -37.3845 -37.3841 -36.3599 -36.3595 -36.3584 -36.3584 -5.0625 -5.0600 1.6798 1.7293 3.1159 3.1897 3.6115 3.6199 5.8565 5.9068 5.9572 5.9828 6.0946 6.1258 6.9570 6.9668 7.2576 7.2727 10.0535 10.1014 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 0.9999 0.9991 0.2401 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2394 PWs) bands (ev): -65.3190 -65.3190 -37.3842 -37.3839 -36.3595 -36.3591 -36.3582 -36.3582 -5.2216 -5.2198 2.0062 2.0639 3.1363 3.2244 3.6289 3.6342 5.8337 5.8515 5.9933 6.0067 6.3522 6.3880 7.0003 7.0096 7.6817 7.7020 10.1247 10.1763 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 0.9982 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2411 PWs) bands (ev): -65.3191 -65.3191 -37.3837 -37.3836 -36.3587 -36.3585 -36.3580 -36.3580 -5.4740 -5.4733 2.5339 2.5820 3.2795 3.3504 3.6339 3.6348 5.8246 5.8401 5.9504 5.9616 7.1021 7.1513 7.3107 7.3538 8.1267 8.1464 9.7448 9.7639 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2403 PWs) bands (ev): -65.3190 -65.3190 -37.3838 -37.3838 -36.3589 -36.3589 -36.3580 -36.3580 -5.3741 -5.3741 2.2099 2.2099 3.3625 3.3625 3.6766 3.6840 5.9048 5.9048 5.9087 5.9328 6.6413 6.6413 7.6870 7.6870 7.8608 7.8847 9.3644 9.3644 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2406 PWs) bands (ev): -65.3190 -65.3190 -37.3838 -37.3837 -36.3589 -36.3587 -36.3581 -36.3581 -5.3886 -5.3879 2.3644 2.3954 3.2900 3.3350 3.6182 3.6269 5.7585 5.7669 5.9963 6.0008 6.8639 6.8863 7.4171 7.4331 7.6211 7.6320 9.9556 9.9834 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 0.9977 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2417 PWs) bands (ev): -65.3190 -65.3190 -37.3841 -37.3841 -36.3592 -36.3592 -36.3584 -36.3584 -5.2532 -5.2532 2.1689 2.1689 3.2954 3.2954 3.6362 3.6362 5.6111 5.6111 6.0571 6.0571 6.9419 6.9419 6.9922 6.9922 7.0578 7.0578 9.6717 9.6717 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 0.8326 0.8326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2399 PWs) bands (ev): -65.3190 -65.3190 -37.3845 -37.3842 -36.3598 -36.3594 -36.3586 -36.3586 -5.0580 -5.0561 1.8705 1.9105 3.1461 3.2018 3.5799 3.5913 5.6175 5.6319 6.0744 6.0828 6.2221 6.2271 6.7476 6.7632 6.8625 6.8699 9.9212 9.9519 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 0.5829 0.4291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2393 PWs) bands (ev): -65.3190 -65.3190 -37.3847 -37.3842 -36.3601 -36.3594 -36.3589 -36.3587 -4.9542 -4.9504 1.8642 1.9794 2.6987 2.8338 3.5579 3.5677 5.6230 5.6562 5.9755 6.0058 6.0773 6.0946 6.6239 6.6588 6.8607 6.8834 10.1920 10.2038 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 0.9995 0.9954 0.5304 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2391 PWs) bands (ev): -65.3190 -65.3190 -37.3846 -37.3841 -36.3599 -36.3591 -36.3588 -36.3585 -5.0324 -5.0287 1.9783 2.1579 2.5800 2.7895 3.5900 3.5978 5.7686 5.8092 5.8604 5.8913 6.2743 6.2764 6.5350 6.5714 7.2574 7.2816 10.5109 10.5191 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 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2394 PWs) bands (ev): -65.3190 -65.3190 -37.3842 -37.3839 -36.3595 -36.3591 -36.3582 -36.3582 -5.2216 -5.2198 2.0062 2.0639 3.1363 3.2244 3.6289 3.6342 5.8337 5.8515 5.9933 6.0067 6.3522 6.3880 7.0003 7.0096 7.6817 7.7020 10.1247 10.1763 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 0.9982 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2407 PWs) bands (ev): -65.3190 -65.3190 -37.3842 -37.3842 -36.3597 -36.3597 -36.3582 -36.3582 -5.1435 -5.1435 1.6472 1.6472 3.3588 3.3588 3.7008 3.7042 5.9671 5.9671 5.9965 6.0099 6.1305 6.1305 7.3411 7.3411 7.4874 7.5000 9.3893 9.3893 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 0.9997 0.9997 0.9977 0.9938 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2402 PWs) bands (ev): -65.3190 -65.3190 -37.3843 -37.3840 -36.3597 -36.3594 -36.3583 -36.3583 -5.1444 -5.1426 1.8363 1.8776 3.1972 3.2600 3.6032 3.6159 5.8224 5.8503 6.0277 6.0317 6.1795 6.2002 7.1385 7.1560 7.2549 7.2725 10.0556 10.0852 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 0.9774 0.9698 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2399 PWs) bands (ev): -65.3190 -65.3190 -37.3845 -37.3842 -36.3598 -36.3594 -36.3586 -36.3586 -5.0580 -5.0561 1.8705 1.9105 3.1461 3.2018 3.5799 3.5913 5.6175 5.6319 6.0744 6.0828 6.2221 6.2271 6.7476 6.7632 6.8625 6.8699 9.9212 9.9519 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 0.5829 0.4291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2402 PWs) bands (ev): -65.3190 -65.3190 -37.3845 -37.3845 -36.3598 -36.3598 -36.3588 -36.3588 -4.9440 -4.9440 1.6662 1.6662 3.2815 3.2815 3.6711 3.6711 5.5448 5.5448 6.1225 6.1225 6.1573 6.1573 6.4496 6.4496 6.5085 6.5085 9.5460 9.5460 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 0.0390 0.0390 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2408 PWs) bands (ev): -65.3190 -65.3190 -37.3848 -37.3844 -36.3601 -36.3597 -36.3589 -36.3589 -4.8978 -4.8950 1.6900 1.7332 3.0638 3.1150 3.5761 3.5846 5.5459 5.5645 5.9481 5.9815 6.0699 6.0928 6.4751 6.5042 6.5513 6.5670 9.8190 9.8386 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 0.9999 0.9992 0.6592 0.2652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2393 PWs) bands (ev): -65.3190 -65.3190 -37.3847 -37.3842 -36.3601 -36.3594 -36.3589 -36.3587 -4.9542 -4.9504 1.8642 1.9794 2.6987 2.8338 3.5579 3.5677 5.6230 5.6562 5.9755 6.0058 6.0773 6.0946 6.6239 6.6588 6.8607 6.8834 10.1920 10.2038 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 0.9995 0.9954 0.5304 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2396 PWs) bands (ev): -65.3190 -65.3190 -37.3845 -37.3841 -36.3599 -36.3595 -36.3584 -36.3584 -5.0625 -5.0600 1.6798 1.7293 3.1159 3.1897 3.6115 3.6199 5.8565 5.9068 5.9572 5.9828 6.0946 6.1258 6.9570 6.9668 7.2576 7.2727 10.0535 10.1014 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 0.9999 0.9991 0.2401 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2406 PWs) bands (ev): -65.3190 -65.3190 -37.3838 -37.3837 -36.3589 -36.3587 -36.3581 -36.3581 -5.3886 -5.3879 2.3644 2.3954 3.2900 3.3350 3.6182 3.6269 5.7585 5.7669 5.9963 6.0008 6.8639 6.8863 7.4171 7.4331 7.6211 7.6320 9.9556 9.9834 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 0.9977 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2411 PWs) bands (ev): -65.3191 -65.3191 -37.3837 -37.3836 -36.3587 -36.3585 -36.3580 -36.3580 -5.4740 -5.4733 2.5339 2.5820 3.2795 3.3504 3.6339 3.6348 5.8246 5.8401 5.9505 5.9616 7.1021 7.1513 7.3107 7.3538 8.1267 8.1464 9.7448 9.7639 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2403 PWs) bands (ev): -65.3190 -65.3190 -37.3843 -37.3840 -36.3595 -36.3591 -36.3585 -36.3584 -5.1853 -5.1833 2.0630 2.1285 3.0813 3.1765 3.5789 3.5964 5.7251 5.7407 6.0224 6.0400 6.4093 6.4478 6.7949 6.8158 7.3680 7.4241 10.5913 10.6302 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 0.9845 0.9458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2405 PWs) bands (ev): -65.3190 -65.3190 -37.3847 -37.3842 -36.3600 -36.3594 -36.3588 -36.3586 -5.0081 -5.0045 1.8800 1.9842 2.7944 2.9249 3.5335 3.5548 5.7357 5.7695 5.8836 5.9292 6.1462 6.1684 6.6296 6.6611 7.0705 7.1083 10.8750 10.9326 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 0.0071 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2402 PWs) bands (ev): -65.3190 -65.3190 -37.3843 -37.3840 -36.3597 -36.3594 -36.3583 -36.3583 -5.1444 -5.1426 1.8363 1.8776 3.1972 3.2600 3.6032 3.6159 5.8224 5.8503 6.0277 6.0317 6.1795 6.2002 7.1385 7.1560 7.2549 7.2725 10.0556 10.0852 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 0.9774 0.9698 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2394 PWs) bands (ev): -65.3190 -65.3190 -37.3842 -37.3839 -36.3595 -36.3591 -36.3582 -36.3582 -5.2216 -5.2198 2.0062 2.0639 3.1363 3.2244 3.6289 3.6342 5.8337 5.8515 5.9933 6.0067 6.3522 6.3880 7.0003 7.0096 7.6817 7.7020 10.1247 10.1763 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 0.9982 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2403 PWs) bands (ev): -65.3190 -65.3190 -37.3843 -37.3840 -36.3595 -36.3591 -36.3585 -36.3584 -5.1853 -5.1833 2.0630 2.1285 3.0813 3.1765 3.5789 3.5964 5.7251 5.7407 6.0224 6.0400 6.4093 6.4478 6.7949 6.8158 7.3680 7.4241 10.5913 10.6302 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 0.9845 0.9458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2399 PWs) bands (ev): -65.3190 -65.3190 -37.3845 -37.3842 -36.3598 -36.3594 -36.3586 -36.3586 -5.0580 -5.0561 1.8705 1.9105 3.1461 3.2018 3.5799 3.5913 5.6175 5.6319 6.0744 6.0828 6.2221 6.2271 6.7476 6.7632 6.8625 6.8699 9.9212 9.9519 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 0.5829 0.4291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2389 PWs) bands (ev): -65.3189 -65.3189 -37.3847 -37.3842 -36.3600 -36.3594 -36.3588 -36.3588 -4.9336 -4.9301 1.8163 1.8849 2.9354 3.0195 3.4833 3.5049 5.5899 5.6021 5.8709 5.9255 6.1316 6.1440 6.4517 6.4857 6.8020 6.8090 10.3374 10.3666 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 0.0205 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2393 PWs) bands (ev): -65.3189 -65.3189 -37.3848 -37.3842 -36.3601 -36.3592 -36.3591 -36.3588 -4.9116 -4.9071 1.9791 2.1915 2.4626 2.6922 3.4567 3.4679 5.5554 5.5788 5.8610 5.9192 6.1081 6.1285 6.4479 6.4941 6.8664 6.8811 10.8271 10.8629 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 0.1048 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2405 PWs) bands (ev): -65.3190 -65.3190 -37.3847 -37.3842 -36.3600 -36.3594 -36.3588 -36.3586 -5.0081 -5.0045 1.8800 1.9842 2.7944 2.9249 3.5335 3.5548 5.7357 5.7695 5.8836 5.9292 6.1462 6.1684 6.6296 6.6611 7.0705 7.1083 10.8750 10.9326 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 0.0071 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2396 PWs) bands (ev): -65.3190 -65.3190 -37.3845 -37.3841 -36.3599 -36.3595 -36.3584 -36.3584 -5.0625 -5.0600 1.6798 1.7293 3.1159 3.1897 3.6115 3.6199 5.8565 5.9068 5.9572 5.9828 6.0946 6.1258 6.9570 6.9668 7.2576 7.2727 10.0535 10.1014 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 0.9999 0.9991 0.2401 0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2405 PWs) bands (ev): -65.3190 -65.3190 -37.3847 -37.3842 -36.3600 -36.3594 -36.3588 -36.3586 -5.0081 -5.0045 1.8800 1.9842 2.7944 2.9249 3.5335 3.5548 5.7357 5.7695 5.8836 5.9292 6.1462 6.1684 6.6296 6.6611 7.0705 7.1083 10.8750 10.9326 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 0.0071 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2389 PWs) bands (ev): -65.3189 -65.3189 -37.3847 -37.3842 -36.3600 -36.3594 -36.3588 -36.3588 -4.9336 -4.9301 1.8163 1.8849 2.9354 3.0195 3.4833 3.5049 5.5899 5.6021 5.8709 5.9255 6.1316 6.1440 6.4517 6.4857 6.8020 6.8090 10.3374 10.3666 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 0.0205 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2408 PWs) bands (ev): -65.3190 -65.3190 -37.3848 -37.3844 -36.3601 -36.3597 -36.3589 -36.3589 -4.8978 -4.8950 1.6900 1.7332 3.0638 3.1150 3.5761 3.5846 5.5459 5.5645 5.9481 5.9815 6.0699 6.0928 6.4751 6.5042 6.5513 6.5670 9.8190 9.8386 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 0.9999 0.9992 0.6592 0.2652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2393 PWs) bands (ev): -65.3190 -65.3190 -37.3847 -37.3842 -36.3601 -36.3594 -36.3589 -36.3587 -4.9542 -4.9504 1.8642 1.9794 2.6987 2.8338 3.5579 3.5677 5.6230 5.6562 5.9755 6.0058 6.0773 6.0946 6.6239 6.6588 6.8607 6.8834 10.1920 10.2038 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 0.9995 0.9954 0.5304 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2405 PWs) bands (ev): -65.3190 -65.3190 -37.3847 -37.3842 -36.3600 -36.3594 -36.3588 -36.3586 -5.0081 -5.0045 1.8800 1.9842 2.7944 2.9249 3.5335 3.5548 5.7357 5.7695 5.8836 5.9292 6.1462 6.1684 6.6296 6.6611 7.0705 7.1083 10.8750 10.9326 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 0.0071 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2391 PWs) bands (ev): -65.3190 -65.3190 -37.3846 -37.3841 -36.3599 -36.3591 -36.3588 -36.3585 -5.0324 -5.0287 1.9783 2.1579 2.5800 2.7895 3.5900 3.5978 5.7686 5.8092 5.8604 5.8913 6.2743 6.2764 6.5350 6.5714 7.2574 7.2816 10.5109 10.5191 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 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2393 PWs) bands (ev): -65.3189 -65.3189 -37.3848 -37.3842 -36.3601 -36.3592 -36.3591 -36.3588 -4.9116 -4.9071 1.9791 2.1915 2.4626 2.6922 3.4567 3.4679 5.5554 5.5788 5.8610 5.9192 6.1081 6.1285 6.4479 6.4941 6.8664 6.8811 10.8271 10.8629 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 0.1048 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0789 ev ! total energy = -203.37915354 Ry Harris-Foulkes estimate = -203.37915346 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -135.17577925 Ry hartree contribution = 71.76088915 Ry xc contribution = -38.70679599 Ry ewald contribution = -101.25706907 Ry smearing contrib. (-TS) = -0.00039838 Ry convergence has been achieved in 11 iterations Writing output data file CrTe.save init_run : 5.10s CPU 23.68s WALL ( 1 calls) electrons : 41.65s CPU 45.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 2.89s WALL ( 1 calls) potinit : 0.34s CPU 2.39s WALL ( 1 calls) Called by electrons: c_bands : 32.55s CPU 33.41s WALL ( 11 calls) sum_band : 6.28s CPU 7.21s WALL ( 11 calls) v_of_rho : 0.30s CPU 1.42s WALL ( 12 calls) v_h : 0.03s CPU 0.04s WALL ( 12 calls) v_xc : 0.27s CPU 0.77s WALL ( 12 calls) newd : 2.19s CPU 2.62s WALL ( 12 calls) mix_rho : 0.46s CPU 1.48s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.12s WALL ( 1012 calls) cegterg : 31.00s CPU 31.30s WALL ( 484 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.54s WALL ( 484 calls) addusdens : 0.90s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 19.83s CPU 20.86s WALL ( 1871 calls) s_psi : 1.52s CPU 1.71s WALL ( 1871 calls) g_psi : 0.01s CPU 0.03s WALL ( 1343 calls) cdiaghg : 5.89s CPU 5.74s WALL ( 1827 calls) cegterg:over : 2.00s CPU 1.68s WALL ( 1343 calls) cegterg:upda : 0.04s CPU 0.26s WALL ( 1343 calls) cegterg:last : 0.02s CPU 0.12s WALL ( 484 calls) Called by h_psi: h_psi:vloc : 16.83s CPU 17.51s WALL ( 1871 calls) h_psi:vnl : 2.98s CPU 3.32s WALL ( 1871 calls) add_vuspsi : 0.69s CPU 1.15s WALL ( 1871 calls) General routines calbec : 3.00s CPU 2.64s WALL ( 2355 calls) fft : 0.70s CPU 2.14s WALL ( 356 calls) ffts : 0.06s CPU 0.07s WALL ( 92 calls) fftw : 18.82s CPU 19.24s WALL ( 165036 calls) interpolate : 0.14s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 13.31s CPU 13.40s WALL ( 165484 calls) PWSCF : 0m53.46s CPU 1m44.17s WALL This run was terminated on: 2:15:25 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=