Program PWSCF v.5.1.1 starts on 13Jun2016 at 9:38: 4 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 74 22 6 4800 799 126 Max 75 23 7 4811 835 135 Sum 3577 1101 325 230649 39249 6265 bravais-lattice index = 14 lattice parameter (alat) = 8.4093 a.u. unit-cell volume = 845.9024 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 639.0000 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)= 8.409281 celldm(2)= 1.000000 celldm(3)= 1.422472 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.422472 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.703002 ) 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 1.00) 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1757504), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3515008), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1757504), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3515008), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1757504), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3515008), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1757504), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3515008), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1757504), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3515008), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1757504), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3515008), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1757504), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3515008), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1757504), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3515008), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1757504), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3515008), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1757504), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3515008), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 230649 G-vectors FFT dimensions: ( 72, 72, 100) Smooth grid: 39249 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 222, 46) NL pseudopotentials 0.17 Mb ( 111, 100) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4802) G-vector shells 0.02 Mb ( 2302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 222, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.14 Mb ( 100, 2, 46) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 37.99492, renormalised to 38.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 41.8 secs per-process dynamical memory: 53.1 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 52.3 secs total energy = -307.56517802 Ry Harris-Foulkes estimate = -308.01427604 Ry estimated scf accuracy < 0.96691900 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 4.7 total cpu time spent up to now is 62.2 secs total energy = -307.53549328 Ry Harris-Foulkes estimate = -308.46893122 Ry estimated scf accuracy < 6.05558699 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.9 total cpu time spent up to now is 70.7 secs total energy = -307.96359145 Ry Harris-Foulkes estimate = -307.96809325 Ry estimated scf accuracy < 0.03756128 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.88E-05, avg # of iterations = 3.7 total cpu time spent up to now is 78.8 secs total energy = -307.96670732 Ry Harris-Foulkes estimate = -307.96946420 Ry estimated scf accuracy < 0.01672075 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 85.4 secs total energy = -307.96792883 Ry Harris-Foulkes estimate = -307.96794258 Ry estimated scf accuracy < 0.00154036 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 4.1 total cpu time spent up to now is 93.5 secs total energy = -307.96801455 Ry Harris-Foulkes estimate = -307.96815387 Ry estimated scf accuracy < 0.00047979 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.0 total cpu time spent up to now is 101.0 secs total energy = -307.96810843 Ry Harris-Foulkes estimate = -307.96812371 Ry estimated scf accuracy < 0.00007662 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 2.7 total cpu time spent up to now is 107.8 secs total energy = -307.96810631 Ry Harris-Foulkes estimate = -307.96811476 Ry estimated scf accuracy < 0.00003199 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-08, avg # of iterations = 3.1 total cpu time spent up to now is 116.0 secs total energy = -307.96811487 Ry Harris-Foulkes estimate = -307.96811735 Ry estimated scf accuracy < 0.00000812 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.1 total cpu time spent up to now is 123.8 secs total energy = -307.96811691 Ry Harris-Foulkes estimate = -307.96811660 Ry estimated scf accuracy < 0.00000122 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 3.3 total cpu time spent up to now is 131.0 secs total energy = -307.96811728 Ry Harris-Foulkes estimate = -307.96811707 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-10, avg # of iterations = 3.5 total cpu time spent up to now is 139.1 secs total energy = -307.96811744 Ry Harris-Foulkes estimate = -307.96811733 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.2 total cpu time spent up to now is 145.5 secs total energy = -307.96811751 Ry Harris-Foulkes estimate = -307.96811745 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-11, avg # of iterations = 3.2 total cpu time spent up to now is 153.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4887 PWs) bands (ev): -64.9714 -64.9714 -37.0402 -37.0402 -36.0466 -36.0466 -35.9764 -35.9764 -5.7271 -5.7271 -5.0745 -5.0745 -3.1695 -3.1695 -2.9866 -2.9866 -2.4842 -2.4842 -2.4666 -2.4666 -2.2281 -2.2281 1.4489 1.4489 3.4322 3.4322 3.7110 3.7110 4.1356 4.1356 4.6131 4.6131 4.7179 4.7179 6.0735 6.0735 6.3382 6.3382 7.3104 7.3104 7.3733 7.3733 7.8789 7.8789 8.0423 8.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1758 ( 4931 PWs) bands (ev): -64.9714 -64.9714 -37.0403 -37.0403 -36.0466 -36.0466 -35.9765 -35.9765 -5.6332 -5.6332 -5.1691 -5.1691 -3.1692 -3.1692 -3.0084 -3.0084 -2.5001 -2.5001 -2.4599 -2.4599 -2.2806 -2.2806 1.7416 1.7416 3.4435 3.4435 3.6666 3.6666 3.8805 3.8805 4.5519 4.5519 4.8083 4.8083 6.2401 6.2401 6.3383 6.3383 6.8219 6.8219 7.5545 7.5545 7.6677 7.6677 8.4453 8.4453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3515 ( 4890 PWs) bands (ev): -64.9714 -64.9714 -37.0402 -37.0402 -36.0465 -36.0465 -35.9765 -35.9765 -5.4086 -5.4086 -5.3951 -5.3951 -3.1681 -3.1681 -3.0320 -3.0320 -2.5154 -2.5154 -2.4554 -2.4554 -2.3226 -2.3226 2.1386 2.1386 3.3380 3.3380 3.4648 3.4648 3.7471 3.7471 4.5654 4.5654 4.9105 4.9105 6.3360 6.3360 6.3933 6.3933 6.7762 6.7762 7.3316 7.3316 7.3425 7.3425 8.9613 8.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 4907 PWs) bands (ev): -64.9714 -64.9714 -37.0404 -37.0402 -36.0468 -36.0468 -35.9766 -35.9764 -5.6424 -5.6422 -5.0836 -5.0688 -3.1692 -3.1340 -3.0521 -2.8994 -2.5292 -2.4775 -2.4349 -2.4298 -2.2276 -2.1865 1.4616 1.5919 3.0134 3.1928 3.6570 3.6725 3.7832 3.8495 4.2769 4.3058 4.6307 4.6456 6.2577 6.2680 6.3739 6.3837 6.9502 7.0023 7.3438 7.3512 7.8495 7.8529 8.3840 8.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1758 ( 4902 PWs) bands (ev): -64.9714 -64.9714 -37.0404 -37.0402 -36.0468 -36.0468 -35.9766 -35.9764 -5.5597 -5.5588 -5.1627 -5.1513 -3.1654 -3.1341 -3.0622 -2.9218 -2.5362 -2.4763 -2.4333 -2.4292 -2.2680 -2.2402 1.6346 1.7507 2.9903 3.0744 3.5737 3.6132 3.7593 3.7998 4.3315 4.3840 4.7045 4.7128 6.3102 6.3450 6.3823 6.3843 6.7780 6.8042 7.4557 7.4860 7.6204 7.6410 8.3783 8.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3515 ( 4916 PWs) bands (ev): -64.9714 -64.9714 -37.0405 -37.0403 -36.0468 -36.0468 -35.9766 -35.9764 -5.3646 -5.3602 -5.3548 -5.3492 -3.1604 -3.1340 -3.0730 -2.9475 -2.5439 -2.4748 -2.4304 -2.4285 -2.3030 -2.2924 1.8878 1.9974 2.7029 2.7298 3.6542 3.6832 3.7427 3.9980 4.2615 4.4505 4.7500 4.7907 6.2973 6.3510 6.3868 6.3940 6.8101 6.8218 7.2200 7.2322 7.3646 7.3699 8.8287 8.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4921 PWs) bands (ev): -64.9714 -64.9714 -37.0406 -37.0404 -36.0471 -36.0471 -35.9766 -35.9764 -5.4387 -5.4347 -5.1192 -5.0997 -3.1506 -3.0925 -3.0331 -2.8517 -2.5282 -2.4819 -2.4003 -2.3536 -2.2315 -2.1393 1.4162 1.6347 2.4985 2.7778 3.0377 3.0861 3.7939 3.9385 3.9684 3.9992 4.5426 4.5530 6.3658 6.4042 6.5106 6.5271 6.6408 6.6743 6.8684 6.8881 7.5863 7.5969 8.8222 8.8629 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 1.0000 1.0000 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 0.9990 0.2766 0.1019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1758 ( 4899 PWs) bands (ev): -64.9714 -64.9714 -37.0406 -37.0404 -36.0471 -36.0471 -35.9766 -35.9764 -5.3868 -5.3854 -5.1609 -5.1465 -3.1451 -3.0952 -3.0245 -2.8624 -2.5214 -2.4786 -2.3947 -2.3532 -2.2413 -2.1579 1.3046 1.4448 2.2543 2.3464 3.3880 3.5165 3.8858 3.9234 4.1768 4.2219 4.6187 4.6250 6.2971 6.3449 6.5033 6.5060 6.7009 6.7288 7.1359 7.1416 7.5188 7.5281 8.4009 8.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3955 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3515 ( 4902 PWs) bands (ev): -64.9714 -64.9714 -37.0406 -37.0405 -36.0471 -36.0471 -35.9766 -35.9764 -5.2836 -5.2701 -5.2581 -5.2551 -3.1390 -3.0972 -3.0166 -2.8739 -2.5141 -2.4750 -2.3870 -2.3528 -2.2533 -2.1805 1.2614 1.3639 1.9596 2.0099 3.7868 3.8238 3.9363 4.0681 4.2509 4.3941 4.6842 4.7050 6.2032 6.2561 6.4748 6.4764 6.8657 6.8681 7.1688 7.1743 7.4424 7.4523 8.3483 8.4492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8410 0.8247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4898 PWs) bands (ev): -64.9714 -64.9714 -37.0406 -37.0406 -36.0473 -36.0473 -35.9765 -35.9765 -5.2377 -5.2377 -5.2187 -5.2187 -3.1219 -3.1219 -2.9063 -2.9063 -2.4991 -2.4991 -2.3413 -2.3413 -2.1897 -2.1897 1.3662 1.3662 2.5195 2.5195 3.0496 3.0496 3.5401 3.5401 4.0871 4.0871 4.4618 4.4618 6.3930 6.3930 6.6008 6.6008 6.6055 6.6055 6.6864 6.6864 7.3885 7.3885 9.0069 9.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0005 0.0005 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1758 ( 4890 PWs) bands (ev): -64.9714 -64.9714 -37.0406 -37.0406 -36.0473 -36.0473 -35.9765 -35.9765 -5.2368 -5.2368 -5.2126 -5.2126 -3.1184 -3.1184 -2.9016 -2.9016 -2.4927 -2.4927 -2.3381 -2.3381 -2.1716 -2.1716 1.1189 1.1189 1.9906 1.9906 3.6007 3.6007 3.9082 3.9082 4.1488 4.1488 4.5428 4.5428 6.3728 6.3728 6.5768 6.5768 6.6390 6.6390 6.8848 6.8848 7.4420 7.4420 8.5554 8.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3515 ( 4920 PWs) bands (ev): -64.9714 -64.9714 -37.0407 -37.0407 -36.0473 -36.0473 -35.9766 -35.9766 -5.2359 -5.2359 -5.2063 -5.2063 -3.1152 -3.1152 -2.8973 -2.8973 -2.4864 -2.4864 -2.3350 -2.3350 -2.1520 -2.1520 0.9212 0.9212 1.6989 1.6989 3.8607 3.8607 4.0842 4.0842 4.3823 4.3823 4.6854 4.6854 6.3697 6.3697 6.5091 6.5091 6.6707 6.6707 7.2490 7.2490 7.5067 7.5067 8.0377 8.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2994 0.2994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4907 PWs) bands (ev): -64.9714 -64.9714 -37.0405 -37.0403 -36.0469 -36.0469 -35.9766 -35.9763 -5.5630 -5.5626 -5.0821 -5.0625 -3.1608 -3.1159 -3.0465 -2.8752 -2.5329 -2.4585 -2.4324 -2.4090 -2.2147 -2.1595 1.4904 1.6777 2.9000 3.1695 3.4341 3.4976 3.5517 3.5826 4.1023 4.1806 4.3426 4.4573 6.1885 6.1928 6.4756 6.5109 6.9630 7.0926 7.1135 7.1460 7.4052 7.5002 9.0540 9.0794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8332 0.2726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1758 ( 4904 PWs) bands (ev): -64.9714 -64.9714 -37.0406 -37.0403 -36.0469 -36.0469 -35.9767 -35.9764 -5.4913 -5.4882 -5.1495 -5.1335 -3.1590 -3.1146 -3.0463 -2.8959 -2.5364 -2.4499 -2.4312 -2.4094 -2.2498 -2.2079 1.6006 1.7673 2.8807 3.0106 3.1164 3.3020 3.7564 3.9010 4.1119 4.1870 4.4606 4.5366 6.2397 6.2557 6.3880 6.4398 6.8084 6.8553 7.1395 7.1438 7.5797 7.5959 8.9605 9.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3515 ( 4892 PWs) bands (ev): -64.9714 -64.9714 -37.0405 -37.0403 -36.0469 -36.0469 -35.9767 -35.9764 -5.3223 -5.3175 -5.3124 -5.3030 -3.1573 -3.1129 -3.0433 -2.9212 -2.5401 -2.4347 -2.4313 -2.4102 -2.2823 -2.2595 1.7764 1.9154 2.5766 2.6683 3.2370 3.4160 3.7310 3.9027 4.1456 4.2799 4.6111 4.6348 6.3155 6.3413 6.3972 6.4108 6.6641 6.6656 7.1355 7.1460 7.5161 7.5231 9.2231 9.4491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4907 PWs) bands (ev): -64.9714 -64.9714 -37.0407 -37.0405 -36.0473 -36.0473 -35.9767 -35.9764 -5.3748 -5.3710 -5.1008 -5.0794 -3.1520 -3.0398 -3.0288 -2.8499 -2.5104 -2.4470 -2.4122 -2.3350 -2.2108 -2.1222 1.3975 1.6144 2.5553 2.7892 2.9762 3.0973 3.6361 3.6757 3.8358 3.9382 4.1931 4.2739 6.2037 6.2130 6.4296 6.4877 6.6527 6.6867 6.8305 6.8735 7.2295 7.2545 9.5576 9.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.6720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1758 ( 4901 PWs) bands (ev): -64.9714 -64.9714 -37.0407 -37.0405 -36.0473 -36.0473 -35.9767 -35.9764 -5.3322 -5.3263 -5.1377 -5.1193 -3.1518 -3.0358 -3.0185 -2.8589 -2.5077 -2.4402 -2.4032 -2.3323 -2.2217 -2.1393 1.3351 1.5014 2.3221 2.4105 3.0837 3.2495 3.7232 3.8184 4.0052 4.1225 4.2385 4.3536 6.2081 6.2357 6.3537 6.3928 6.6862 6.7049 7.0102 7.0567 7.2454 7.2480 9.2023 9.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3515 ( 4892 PWs) bands (ev): -64.9714 -64.9714 -37.0407 -37.0405 -36.0473 -36.0473 -35.9767 -35.9764 -5.2427 -5.2290 -5.2241 -5.2090 -3.1516 -3.0298 -3.0082 -2.8695 -2.5051 -2.4340 -2.3894 -2.3284 -2.2349 -2.1611 1.3071 1.4316 2.0743 2.1383 3.3763 3.4520 3.5743 3.6454 4.1563 4.2461 4.3943 4.5066 6.2162 6.2628 6.4221 6.4375 6.6378 6.6651 7.0837 7.1010 7.3885 7.4029 8.9866 9.0962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4890 PWs) bands (ev): -64.9714 -64.9714 -37.0408 -37.0406 -36.0474 -36.0474 -35.9766 -35.9764 -5.1986 -5.1938 -5.1870 -5.1687 -3.1495 -3.0256 -2.9568 -2.8641 -2.4977 -2.4442 -2.3657 -2.2948 -2.1809 -2.1659 1.2862 1.3478 2.4769 2.5170 3.0721 3.1922 3.5395 3.5753 3.9053 4.0066 4.0178 4.0420 6.3285 6.3288 6.3698 6.3821 6.5167 6.5209 6.5889 6.5934 7.1976 7.2023 9.7081 9.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.1956 0.1519 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1758 ( 4902 PWs) bands (ev): -64.9714 -64.9714 -37.0408 -37.0406 -36.0475 -36.0475 -35.9767 -35.9764 -5.1977 -5.1938 -5.1824 -5.1644 -3.1497 -3.0173 -2.9519 -2.8612 -2.4954 -2.4384 -2.3551 -2.2934 -2.1650 -2.1501 1.1290 1.1816 2.0983 2.1200 3.4214 3.4351 3.5720 3.6357 4.0120 4.0138 4.2145 4.3085 6.2862 6.2925 6.3647 6.3802 6.6493 6.6608 6.6955 6.6995 7.2577 7.2739 9.1649 9.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3515 ( 4896 PWs) bands (ev): -64.9714 -64.9714 -37.0408 -37.0406 -36.0474 -36.0474 -35.9767 -35.9764 -5.1968 -5.1937 -5.1779 -5.1599 -3.1497 -3.0088 -2.9470 -2.8585 -2.4930 -2.4331 -2.3435 -2.2919 -2.1482 -2.1331 0.9881 1.0337 1.8451 1.8812 3.5543 3.5838 3.6060 3.7784 4.0308 4.1327 4.3155 4.4735 6.2476 6.2803 6.3762 6.3857 6.8199 6.8218 6.8707 6.8746 7.2688 7.2939 8.8056 8.8578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4895 PWs) bands (ev): -64.9714 -64.9714 -37.0409 -37.0407 -36.0476 -36.0476 -35.9767 -35.9764 -5.2288 -5.2277 -5.0759 -5.0555 -3.1211 -3.0244 -2.9452 -2.8433 -2.4688 -2.4402 -2.3538 -2.2688 -2.1781 -2.0978 1.1886 1.3511 2.4720 2.5204 3.0199 3.1943 3.4419 3.4718 3.6903 3.7364 4.0337 4.0821 6.0689 6.0741 6.2415 6.2970 6.4340 6.4642 6.8323 6.8683 6.8815 6.9106 9.0832 9.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1758 ( 4899 PWs) bands (ev): -64.9714 -64.9714 -37.0409 -37.0407 -36.0476 -36.0476 -35.9767 -35.9764 -5.2089 -5.1981 -5.0988 -5.0774 -3.1218 -3.0195 -2.9328 -2.8468 -2.4684 -2.4381 -2.3331 -2.2611 -2.1842 -2.1030 1.2220 1.3884 2.3614 2.5050 2.5768 2.9277 3.4060 3.5256 3.8755 3.9609 3.9810 4.0415 6.1237 6.1477 6.2359 6.2747 6.5710 6.5892 6.8258 6.8592 6.9204 6.9459 9.5144 9.5719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3515 ( 4906 PWs) bands (ev): -64.9714 -64.9714 -37.0409 -37.0407 -36.0476 -36.0476 -35.9767 -35.9764 -5.1590 -5.1530 -5.1396 -5.1270 -3.1225 -3.0148 -2.9179 -2.8523 -2.4679 -2.4361 -2.3086 -2.2514 -2.1924 -2.1123 1.2544 1.4149 2.2097 2.2930 2.8065 2.9128 3.0270 3.1843 3.9614 4.0182 4.0553 4.1569 6.2548 6.2782 6.3546 6.3633 6.4849 6.4958 6.8376 6.8621 7.0547 7.0777 9.6595 9.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.7168 0.5313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4890 PWs) bands (ev): -64.9713 -64.9713 -37.0410 -37.0408 -36.0478 -36.0478 -35.9767 -35.9765 -5.1160 -5.1142 -5.1010 -5.0849 -3.1067 -3.0037 -2.9074 -2.8366 -2.4612 -2.4403 -2.2766 -2.2128 -2.1557 -2.1192 1.0025 1.0822 2.3204 2.3320 3.2529 3.3633 3.4076 3.5884 3.6218 3.7931 3.8036 3.9333 6.0270 6.0315 6.1643 6.2080 6.3976 6.4030 6.5709 6.5733 6.8725 6.9147 9.2121 9.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9990 0.0045 0.0038 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1758 ( 4898 PWs) bands (ev): -64.9713 -64.9713 -37.0410 -37.0408 -36.0478 -36.0478 -35.9767 -35.9765 -5.1157 -5.1135 -5.1018 -5.0845 -3.1072 -3.0004 -2.8978 -2.8341 -2.4605 -2.4384 -2.2617 -2.2096 -2.1444 -2.1069 1.0452 1.1313 2.2789 2.3225 2.9221 3.0388 3.2199 3.3019 3.7968 3.8208 3.9123 3.9342 6.1647 6.1980 6.2392 6.2823 6.5018 6.5259 6.5531 6.5633 6.8555 6.8889 9.3455 9.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4219 0.1102 0.0166 0.0078 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3515 ( 4892 PWs) bands (ev): -64.9713 -64.9713 -37.0410 -37.0408 -36.0478 -36.0477 -35.9767 -35.9765 -5.1155 -5.1128 -5.1025 -5.0840 -3.1077 -2.9971 -2.8881 -2.8315 -2.4596 -2.4366 -2.2465 -2.2062 -2.1328 -2.0942 1.0899 1.1847 2.2178 2.3178 2.6705 2.7780 3.0969 3.3358 3.7311 3.7838 3.8369 3.9138 6.2293 6.2621 6.3189 6.3582 6.5179 6.5408 6.7492 6.7533 6.7809 6.8070 9.8745 9.9148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1824 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4900 PWs) bands (ev): -64.9713 -64.9713 -37.0410 -37.0410 -36.0480 -36.0480 -35.9766 -35.9766 -5.0747 -5.0747 -5.0500 -5.0500 -3.0479 -3.0479 -2.8395 -2.8395 -2.4471 -2.4471 -2.1884 -2.1884 -2.1014 -2.1014 0.8020 0.8020 2.1915 2.1915 3.4386 3.4386 3.4466 3.4466 3.7320 3.7320 3.8766 3.8766 5.8631 5.8631 6.2854 6.2854 6.3017 6.3017 6.4805 6.4805 6.6864 6.6864 8.9275 8.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7772 0.7772 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1758 ( 4884 PWs) bands (ev): -64.9713 -64.9713 -37.0409 -37.0409 -36.0479 -36.0479 -35.9765 -35.9765 -5.0751 -5.0751 -5.0517 -5.0517 -3.0467 -3.0467 -2.8338 -2.8338 -2.4460 -2.4460 -2.1796 -2.1796 -2.0916 -2.0916 0.9242 0.9242 2.2986 2.2986 3.0274 3.0274 3.3425 3.3425 3.5196 3.5196 3.6907 3.6907 6.2785 6.2785 6.2866 6.2866 6.3474 6.3474 6.4863 6.4863 6.5957 6.5957 9.5539 9.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6943 0.6943 0.0007 0.0007 0.0000 0.0000 k =-0.5000-0.5000-0.3515 ( 4936 PWs) bands (ev): -64.9714 -64.9714 -37.0410 -37.0410 -36.0480 -36.0480 -35.9766 -35.9766 -5.0756 -5.0756 -5.0534 -5.0534 -3.0459 -3.0459 -2.8283 -2.8283 -2.4452 -2.4452 -2.1709 -2.1709 -2.0821 -2.0821 1.0850 1.0850 2.5128 2.5128 2.5472 2.5472 3.1820 3.1820 3.4296 3.4296 3.4794 3.4794 6.2781 6.2781 6.3056 6.3056 6.5020 6.5020 6.5104 6.5104 6.6777 6.6777 10.2759 10.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4181 0.4181 0.2797 0.2797 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4975 ev ! total energy = -307.96811757 Ry Harris-Foulkes estimate = -307.96811751 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -184.03532169 Ry hartree contribution = 107.48722221 Ry xc contribution = -52.28558069 Ry ewald contribution = -179.13401788 Ry smearing contrib. (-TS) = -0.00041952 Ry convergence has been achieved in 14 iterations Writing output data file CrCdTe2.save init_run : 7.25s CPU 18.56s WALL ( 1 calls) electrons : 107.87s CPU 111.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.60s CPU 3.43s WALL ( 1 calls) potinit : 0.64s CPU 2.13s WALL ( 1 calls) Called by electrons: c_bands : 83.19s CPU 84.00s WALL ( 14 calls) sum_band : 17.72s CPU 18.62s WALL ( 14 calls) v_of_rho : 0.45s CPU 1.16s WALL ( 15 calls) v_h : 0.05s CPU 0.06s WALL ( 15 calls) v_xc : 0.39s CPU 0.85s WALL ( 15 calls) newd : 6.23s CPU 6.38s WALL ( 15 calls) mix_rho : 0.43s CPU 1.65s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.31s WALL ( 870 calls) cegterg : 80.07s CPU 80.70s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.78s WALL ( 420 calls) addusdens : 3.34s CPU 3.34s WALL ( 14 calls) Called by *egterg: h_psi : 49.63s CPU 50.79s WALL ( 1804 calls) s_psi : 2.99s CPU 3.08s WALL ( 1804 calls) g_psi : 0.10s CPU 0.12s WALL ( 1354 calls) cdiaghg : 16.23s CPU 16.01s WALL ( 1774 calls) cegterg:over : 5.46s CPU 5.06s WALL ( 1354 calls) cegterg:upda : 0.83s CPU 1.29s WALL ( 1354 calls) cegterg:last : 0.42s CPU 0.58s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 42.19s CPU 42.93s WALL ( 1804 calls) h_psi:vnl : 7.37s CPU 7.72s WALL ( 1804 calls) add_vuspsi : 2.08s CPU 2.67s WALL ( 1804 calls) General routines calbec : 7.16s CPU 6.73s WALL ( 2224 calls) fft : 1.69s CPU 2.84s WALL ( 449 calls) ffts : 0.05s CPU 0.04s WALL ( 116 calls) fftw : 45.56s CPU 45.23s WALL ( 233380 calls) interpolate : 0.31s CPU 0.33s WALL ( 116 calls) Parallel routines fft_scatter : 28.53s CPU 28.94s WALL ( 233945 calls) PWSCF : 2m 3.57s CPU 2m38.32s WALL This run was terminated on: 9:40:41 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=