Program PWSCF v.5.1.1 starts on 13Jun2016 at 8:42:26 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 19 5 1257 677 107 Max 30 20 6 1262 694 114 Sum 1433 949 285 60479 32993 5377 bravais-lattice index = 14 lattice parameter (alat) = 8.0502 a.u. unit-cell volume = 781.3334 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 8.050233 celldm(2)= 1.000000 celldm(3)= 1.497653 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 1.497653 ) 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 0.667712 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Se 6.00 78.96000 Se( 1.00) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 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 0.1669279), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3338558), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1669279), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3338558), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1669279), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3338558), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1669279), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3338558), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1669279), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3338558), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1669279), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3338558), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1669279), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3338558), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1669279), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3338558), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1669279), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3338558), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1669279), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3338558), 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: 60479 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 32993 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 178, 42) NL pseudopotentials 0.11 Mb ( 89, 82) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1260) G-vector shells 0.00 Mb ( 617) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 178, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.11 Mb ( 82, 2, 42) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 33.99158, renormalised to 34.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 40.9 secs per-process dynamical memory: 39.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 5.8 total cpu time spent up to now is 59.0 secs total energy = -261.55576302 Ry Harris-Foulkes estimate = -261.60111791 Ry estimated scf accuracy < 0.15402957 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 2.5 total cpu time spent up to now is 64.0 secs total energy = -261.55293070 Ry Harris-Foulkes estimate = -261.56520109 Ry estimated scf accuracy < 0.04089712 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 6.0 total cpu time spent up to now is 71.6 secs total energy = -261.56226304 Ry Harris-Foulkes estimate = -261.56334650 Ry estimated scf accuracy < 0.00532153 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 6.0 total cpu time spent up to now is 78.2 secs total energy = -261.56344808 Ry Harris-Foulkes estimate = -261.56303390 Ry estimated scf accuracy < 0.00157014 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.62E-06, avg # of iterations = 7.1 total cpu time spent up to now is 85.6 secs total energy = -261.56353649 Ry Harris-Foulkes estimate = -261.56363686 Ry estimated scf accuracy < 0.00024277 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 6.0 total cpu time spent up to now is 93.4 secs total energy = -261.56360846 Ry Harris-Foulkes estimate = -261.56362992 Ry estimated scf accuracy < 0.00007491 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 4.1 total cpu time spent up to now is 99.9 secs total energy = -261.56362835 Ry Harris-Foulkes estimate = -261.56362796 Ry estimated scf accuracy < 0.00001200 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 3.9 total cpu time spent up to now is 107.8 secs total energy = -261.56363136 Ry Harris-Foulkes estimate = -261.56363165 Ry estimated scf accuracy < 0.00000115 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 3.9 total cpu time spent up to now is 114.1 secs total energy = -261.56363175 Ry Harris-Foulkes estimate = -261.56363179 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.83E-10, avg # of iterations = 3.2 total cpu time spent up to now is 119.7 secs total energy = -261.56363184 Ry Harris-Foulkes estimate = -261.56363184 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-11, avg # of iterations = 4.8 total cpu time spent up to now is 125.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4131 PWs) bands (ev): -35.9070 -35.9070 -17.1911 -17.1911 -16.8323 -16.8323 -16.7929 -16.7929 -7.9011 -7.9011 -7.1812 -7.1812 -2.1349 -2.1349 -2.0382 -2.0382 -1.7803 -1.7803 -1.7686 -1.7686 -1.6218 -1.6218 0.8693 0.8693 2.5983 2.5983 2.7674 2.7674 3.4677 3.4677 3.7706 3.7706 3.8353 3.8353 5.4048 5.4048 6.6312 6.6312 8.1497 8.1497 9.1507 9.5302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1669 ( 4146 PWs) bands (ev): -35.9070 -35.9070 -17.1913 -17.1913 -16.8324 -16.8324 -16.7931 -16.7931 -7.8385 -7.8385 -7.2536 -7.2536 -2.1333 -2.1333 -2.0447 -2.0447 -1.7925 -1.7925 -1.7595 -1.7595 -1.6297 -1.6297 1.0158 1.0158 2.5453 2.5453 2.7159 2.7159 3.0534 3.0534 3.7282 3.7282 3.9234 3.9234 6.1646 6.1646 6.9709 6.9709 8.2825 8.2826 9.0180 9.0180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3339 ( 4154 PWs) bands (ev): -35.9070 -35.9070 -17.1913 -17.1913 -16.8324 -16.8324 -16.7935 -16.7935 -7.7550 -7.7550 -7.3469 -7.3469 -2.1315 -2.1315 -2.0517 -2.0517 -1.8004 -1.8004 -1.7546 -1.7546 -1.6367 -1.6367 1.2070 1.2070 2.5012 2.5012 2.6201 2.6201 2.6724 2.6724 3.7919 3.7919 4.0066 4.0066 7.1032 7.1032 7.7271 7.7271 7.9547 7.9547 8.0123 8.0123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 4125 PWs) bands (ev): -35.9065 -35.9065 -17.1973 -17.1915 -16.8389 -16.8378 -16.7947 -16.7891 -7.8183 -7.8180 -7.1881 -7.1856 -2.1325 -2.1184 -2.0688 -1.9891 -1.8151 -1.7718 -1.7466 -1.7202 -1.6230 -1.6181 0.8025 0.8606 2.0441 2.1595 2.7749 2.7857 3.1470 3.1820 3.5418 3.5542 3.7757 3.7776 6.0920 6.0926 7.2512 7.2603 8.4761 8.4865 8.9783 8.9807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1669 ( 4122 PWs) bands (ev): -35.9065 -35.9065 -17.1974 -17.1915 -16.8389 -16.8378 -16.7949 -16.7893 -7.7632 -7.7629 -7.2493 -7.2476 -2.1302 -2.1183 -2.0720 -1.9943 -1.8209 -1.7707 -1.7430 -1.7205 -1.6319 -1.6247 0.8688 0.9270 1.9462 2.0462 2.7346 2.7368 3.0925 3.1145 3.5716 3.5779 3.8334 3.8425 6.5327 6.5373 7.4890 7.4950 8.4721 8.4753 8.6599 8.6671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3339 ( 4122 PWs) bands (ev): -35.9065 -35.9065 -17.1975 -17.1915 -16.8388 -16.8378 -16.7952 -16.7896 -7.6910 -7.6895 -7.3280 -7.3277 -2.1277 -2.1183 -2.0753 -2.0000 -1.8262 -1.7696 -1.7398 -1.7210 -1.6403 -1.6311 0.9539 1.0158 1.8083 1.8969 2.6924 2.6964 3.0841 3.0876 3.5899 3.6014 3.8916 3.9043 7.0946 7.1183 7.9198 7.9389 8.0829 8.1005 8.3910 8.4069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 4114 PWs) bands (ev): -35.9057 -35.9057 -17.2045 -17.1985 -16.8514 -16.8490 -16.7916 -16.7873 -7.6138 -7.6127 -7.2338 -7.2304 -2.1209 -2.0901 -2.0583 -1.9467 -1.8169 -1.7695 -1.6938 -1.6870 -1.6234 -1.5962 0.3486 0.3993 1.7060 1.8213 2.6346 2.7125 2.9976 3.0310 3.2747 3.2965 3.7049 3.7064 6.7902 6.8013 8.1742 8.1827 8.4193 8.4552 8.7718 8.7746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1669 ( 4120 PWs) bands (ev): -35.9057 -35.9057 -17.2045 -17.1986 -16.8514 -16.8490 -16.7918 -16.7875 -7.5807 -7.5806 -7.2654 -7.2635 -2.1190 -2.0903 -2.0576 -1.9476 -1.8152 -1.7681 -1.6939 -1.6855 -1.6253 -1.5979 0.3083 0.3509 1.5356 1.6106 2.8654 2.9102 3.0204 3.0418 3.4034 3.4040 3.7373 3.7421 6.7654 6.7669 7.8608 7.8669 8.6336 8.6340 8.6782 8.6833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3339 ( 4112 PWs) bands (ev): -35.9057 -35.9057 -17.2046 -17.1986 -16.8513 -16.8489 -16.7919 -16.7877 -7.5403 -7.5381 -7.3057 -7.3053 -2.1170 -2.0906 -2.0569 -1.9485 -1.8135 -1.7666 -1.6939 -1.6838 -1.6273 -1.5998 0.2750 0.3104 1.3881 1.4432 2.9543 2.9595 3.2657 3.3188 3.3629 3.4226 3.7610 3.7746 6.5881 6.5953 8.1858 8.1982 8.4756 8.4842 8.5005 8.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4122 PWs) bands (ev): -35.9052 -35.9052 -17.2054 -17.2054 -16.8559 -16.8559 -16.7881 -16.7881 -7.4336 -7.4336 -7.3292 -7.3292 -2.1043 -2.1043 -1.9775 -1.9775 -1.7860 -1.7860 -1.6599 -1.6599 -1.6111 -1.6111 0.0352 0.0352 1.7398 1.7398 2.7396 2.7396 2.9253 2.9253 3.1935 3.1935 3.6373 3.6373 7.2912 7.2912 7.8194 7.8194 8.4775 8.4775 8.7309 8.7315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1669 ( 4104 PWs) bands (ev): -35.9052 -35.9052 -17.2054 -17.2054 -16.8558 -16.8558 -16.7882 -16.7882 -7.4338 -7.4338 -7.3251 -7.3251 -2.1032 -2.1032 -1.9756 -1.9756 -1.7832 -1.7832 -1.6594 -1.6594 -1.6060 -1.6060 -0.0226 -0.0226 1.4587 1.4587 3.0189 3.0189 3.1320 3.1320 3.2557 3.2557 3.6343 3.6343 6.7897 6.7897 8.0206 8.0206 8.4863 8.4863 8.8878 8.8878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3339 ( 4128 PWs) bands (ev): -35.9052 -35.9052 -17.2055 -17.2055 -16.8558 -16.8558 -16.7884 -16.7884 -7.4339 -7.4339 -7.3211 -7.3211 -2.1023 -2.1023 -1.9737 -1.9737 -1.7804 -1.7804 -1.6592 -1.6592 -1.6007 -1.6007 -0.0770 -0.0770 1.2623 1.2623 3.1280 3.1280 3.3525 3.3525 3.3994 3.3994 3.6442 3.6442 6.3949 6.3949 8.2682 8.2682 8.2890 8.2890 9.1618 9.1618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 4118 PWs) bands (ev): -35.9061 -35.9061 -17.2016 -17.1935 -16.8439 -16.8439 -16.7959 -16.7869 -7.7397 -7.7394 -7.1883 -7.1850 -2.1239 -2.1102 -2.0671 -1.9734 -1.8223 -1.7448 -1.7419 -1.7072 -1.6201 -1.6152 0.7388 0.8151 2.0368 2.2020 2.2766 2.3339 3.0006 3.0006 3.4355 3.4873 3.6054 3.6447 6.8581 6.8600 7.5023 7.5127 8.4865 8.4953 8.7008 8.7009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1669 ( 4117 PWs) bands (ev): -35.9061 -35.9061 -17.2016 -17.1935 -16.8439 -16.8438 -16.7962 -16.7871 -7.6915 -7.6907 -7.2406 -7.2382 -2.1226 -2.1104 -2.0672 -1.9776 -1.8256 -1.7443 -1.7375 -1.7068 -1.6294 -1.6208 0.7772 0.8510 1.9096 1.9732 2.2078 2.3424 3.1074 3.2667 3.4275 3.4938 3.6113 3.6588 7.1833 7.1938 7.6264 7.6341 8.3376 8.3619 8.6754 8.6785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3339 ( 4118 PWs) bands (ev): -35.9061 -35.9061 -17.2017 -17.1935 -16.8439 -16.8438 -16.7964 -16.7873 -7.6285 -7.6265 -7.3077 -7.3070 -2.1214 -2.1106 -2.0669 -1.9824 -1.8288 -1.7433 -1.7327 -1.7067 -1.6389 -1.6265 0.8265 0.8980 1.7638 1.7662 2.2218 2.3565 3.1877 3.3262 3.4083 3.5061 3.6847 3.7435 7.6719 7.6880 7.7167 7.7538 8.2296 8.2877 8.6097 8.6279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 4107 PWs) bands (ev): -35.9052 -35.9052 -17.2083 -17.2004 -16.8562 -16.8542 -16.7941 -16.7851 -7.5479 -7.5470 -7.2177 -7.2141 -2.1149 -2.0675 -2.0575 -1.9486 -1.8080 -1.7431 -1.7006 -1.6867 -1.6186 -1.5915 0.3018 0.3609 1.7859 1.9097 2.3777 2.4968 2.6674 2.6859 3.1911 3.3184 3.4843 3.5725 7.3494 7.3651 7.7338 7.7491 8.1179 8.1285 8.8174 8.8251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1669 ( 4122 PWs) bands (ev): -35.9052 -35.9052 -17.2084 -17.2005 -16.8562 -16.8542 -16.7943 -16.7852 -7.5193 -7.5181 -7.2456 -7.2430 -2.1149 -2.0658 -2.0559 -1.9494 -1.8070 -1.7402 -1.6987 -1.6870 -1.6204 -1.5932 0.2885 0.3421 1.6262 1.6989 2.3021 2.4120 2.9164 3.0442 3.2596 3.3682 3.4728 3.5412 7.3764 7.3920 7.6569 7.6620 8.4217 8.4291 8.7746 8.7959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3339 ( 4108 PWs) bands (ev): -35.9052 -35.9052 -17.2084 -17.2004 -16.8561 -16.8541 -16.7944 -16.7854 -7.4832 -7.4810 -7.2810 -7.2801 -2.1148 -2.0641 -2.0541 -1.9501 -1.8059 -1.7371 -1.6964 -1.6872 -1.6223 -1.5951 0.2763 0.3244 1.4882 1.5413 2.3130 2.4233 3.0359 3.1336 3.3746 3.4202 3.5206 3.5389 7.3412 7.3465 7.9459 7.9520 8.3393 8.3523 8.6943 8.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 4136 PWs) bands (ev): -35.9048 -35.9048 -17.2108 -17.2056 -16.8617 -16.8598 -16.7924 -16.7846 -7.3799 -7.3797 -7.3000 -7.2983 -2.1117 -2.0623 -2.0058 -1.9561 -1.7815 -1.7512 -1.6895 -1.6498 -1.6040 -1.6038 -0.0104 0.0188 1.7968 1.8380 2.5012 2.6441 2.7045 2.7646 2.9216 3.0053 3.4751 3.5264 7.3777 7.4067 7.5293 7.5300 8.2934 8.3003 8.9380 8.9484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1669 ( 4112 PWs) bands (ev): -35.9048 -35.9048 -17.2108 -17.2055 -16.8616 -16.8597 -16.7925 -16.7847 -7.3801 -7.3799 -7.2971 -7.2953 -2.1118 -2.0594 -2.0037 -1.9551 -1.7801 -1.7465 -1.6874 -1.6497 -1.6001 -1.6001 -0.0375 -0.0104 1.5930 1.6055 2.4640 2.5457 2.9655 2.9949 3.1016 3.1313 3.4503 3.4931 7.2257 7.2503 7.8117 7.8149 8.3507 8.3562 8.9209 8.9248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3339 ( 4108 PWs) bands (ev): -35.9048 -35.9048 -17.2108 -17.2055 -16.8616 -16.8597 -16.7926 -16.7848 -7.3803 -7.3801 -7.2942 -7.2923 -2.1120 -2.0565 -2.0016 -1.9542 -1.7786 -1.7416 -1.6855 -1.6496 -1.5963 -1.5959 -0.0645 -0.0394 1.4395 1.4398 2.4399 2.5009 3.1877 3.1979 3.2460 3.2478 3.3872 3.4136 7.2728 7.2983 7.9427 7.9542 8.2160 8.2223 9.1996 9.2037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4090 PWs) bands (ev): -35.9044 -35.9044 -17.2145 -17.2068 -16.8657 -16.8657 -16.7930 -16.7843 -7.3937 -7.3934 -7.2013 -7.1980 -2.0901 -2.0514 -2.0188 -1.9492 -1.7732 -1.7216 -1.7037 -1.6581 -1.6092 -1.5824 -0.0022 0.0550 1.9030 1.9804 2.0912 2.1033 2.5408 2.5746 2.9376 3.0938 3.3697 3.4766 6.9936 7.0053 7.4586 7.4616 7.6261 7.6346 9.5870 9.5883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1669 ( 4108 PWs) bands (ev): -35.9044 -35.9044 -17.2146 -17.2068 -16.8657 -16.8657 -16.7932 -16.7845 -7.3775 -7.3755 -7.2179 -7.2149 -2.0908 -2.0504 -2.0144 -1.9495 -1.7724 -1.7196 -1.6988 -1.6579 -1.6095 -1.5827 0.0302 0.0876 1.7293 1.7612 1.9979 2.1194 2.6535 2.7855 2.9487 3.0796 3.3092 3.4007 7.1037 7.1122 7.7153 7.7213 8.0819 8.0852 9.2361 9.2714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3339 ( 4134 PWs) bands (ev): -35.9044 -35.9044 -17.2147 -17.2069 -16.8657 -16.8657 -16.7934 -16.7846 -7.3558 -7.3536 -7.2382 -7.2375 -2.0915 -2.0494 -2.0099 -1.9498 -1.7717 -1.7175 -1.6935 -1.6576 -1.6099 -1.5833 0.0642 0.1222 1.5562 1.5870 2.0533 2.2017 2.5493 2.6888 3.1196 3.2111 3.2158 3.3092 7.6226 7.6307 7.8992 7.9217 8.1129 8.1255 9.1917 9.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4102 PWs) bands (ev): -35.9039 -35.9039 -17.2168 -17.2115 -16.8713 -16.8707 -16.7911 -16.7846 -7.2668 -7.2666 -7.2390 -7.2373 -2.0830 -2.0303 -1.9969 -1.9445 -1.7533 -1.7261 -1.6753 -1.6293 -1.5960 -1.5908 -0.2569 -0.2171 1.9132 1.9636 2.1442 2.2303 2.5038 2.6364 2.7623 2.8368 3.3510 3.4179 6.7154 6.7242 7.2641 7.2657 7.6146 7.6219 9.5293 9.5315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1669 ( 4120 PWs) bands (ev): -35.9040 -35.9039 -17.2168 -17.2115 -16.8713 -16.8707 -16.7913 -16.7848 -7.2672 -7.2670 -7.2383 -7.2366 -2.0835 -2.0288 -1.9935 -1.9443 -1.7526 -1.7240 -1.6695 -1.6290 -1.5944 -1.5888 -0.2188 -0.1789 1.8888 1.8954 1.9997 2.0448 2.6036 2.6874 2.7984 2.8451 3.2311 3.2912 7.0546 7.0654 7.5301 7.5328 7.8793 7.8867 9.4744 9.4745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3339 ( 4132 PWs) bands (ev): -35.9040 -35.9040 -17.2169 -17.2115 -16.8713 -16.8707 -16.7915 -16.7849 -7.2676 -7.2674 -7.2376 -7.2358 -2.0841 -2.0274 -1.9900 -1.9439 -1.7518 -1.7219 -1.6638 -1.6287 -1.5928 -1.5867 -0.1774 -0.1371 1.7682 1.8276 1.9233 1.9363 2.7585 2.7854 2.8294 2.8397 3.0440 3.1026 7.5755 7.5778 7.8655 7.8712 8.1111 8.1178 9.2504 9.2518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4080 PWs) bands (ev): -35.9035 -35.9035 -17.2174 -17.2174 -16.8762 -16.8762 -16.7872 -16.7872 -7.2078 -7.2078 -7.2066 -7.2066 -2.0512 -2.0512 -1.9481 -1.9481 -1.7391 -1.7391 -1.6087 -1.6087 -1.5863 -1.5863 -0.4697 -0.4697 1.9655 1.9655 2.3134 2.3134 2.5157 2.5157 2.5511 2.5511 3.3543 3.3543 6.4569 6.4569 7.2685 7.2685 7.2767 7.2767 9.6198 9.6199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1669 ( 4136 PWs) bands (ev): -35.9035 -35.9035 -17.2175 -17.2175 -16.8762 -16.8762 -16.7874 -16.7874 -7.2090 -7.2090 -7.2063 -7.2063 -2.0509 -2.0509 -1.9467 -1.9467 -1.7377 -1.7377 -1.6065 -1.6065 -1.5857 -1.5857 -0.4097 -0.4097 2.0014 2.0014 2.1944 2.1944 2.4855 2.4855 2.5181 2.5181 3.1202 3.1202 7.0900 7.0900 7.4260 7.4260 7.4313 7.4313 9.4452 9.4457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3339 ( 4128 PWs) bands (ev): -35.9035 -35.9035 -17.2175 -17.2175 -16.8762 -16.8762 -16.7874 -16.7874 -7.2100 -7.2100 -7.2063 -7.2063 -2.0505 -2.0505 -1.9450 -1.9450 -1.7363 -1.7363 -1.6041 -1.6041 -1.5848 -1.5848 -0.3422 -0.3422 1.8212 1.8212 2.4114 2.4114 2.4410 2.4410 2.5709 2.5709 2.7178 2.7178 7.5910 7.5910 7.5916 7.5916 8.0869 8.0869 9.3659 9.3660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6616 ev ! total energy = -261.56363185 Ry Harris-Foulkes estimate = -261.56363185 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.77034600 Ry hartree contribution = 92.85658466 Ry xc contribution = -67.67711348 Ry ewald contribution = -140.97275702 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CaZnSe2.save init_run : 4.95s CPU 16.60s WALL ( 1 calls) electrons : 81.83s CPU 85.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 2.97s WALL ( 1 calls) potinit : 0.54s CPU 2.04s WALL ( 1 calls) Called by electrons: c_bands : 70.54s CPU 71.07s WALL ( 12 calls) sum_band : 8.82s CPU 9.21s WALL ( 12 calls) v_of_rho : 0.25s CPU 1.14s WALL ( 12 calls) v_h : 0.04s CPU 0.07s WALL ( 12 calls) v_xc : 0.21s CPU 0.75s WALL ( 12 calls) newd : 2.07s CPU 2.13s WALL ( 12 calls) mix_rho : 0.17s CPU 1.69s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.18s WALL ( 750 calls) cegterg : 68.44s CPU 68.83s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.59s WALL ( 360 calls) addusdens : 0.77s CPU 0.78s WALL ( 12 calls) Called by *egterg: h_psi : 34.52s CPU 36.18s WALL ( 2228 calls) s_psi : 2.32s CPU 2.42s WALL ( 2228 calls) g_psi : 0.07s CPU 0.09s WALL ( 1838 calls) cdiaghg : 20.93s CPU 20.65s WALL ( 2168 calls) cegterg:over : 4.98s CPU 4.51s WALL ( 1838 calls) cegterg:upda : 0.55s CPU 1.13s WALL ( 1838 calls) cegterg:last : 0.25s CPU 0.38s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 29.54s CPU 30.53s WALL ( 2228 calls) h_psi:vnl : 4.94s CPU 5.53s WALL ( 2228 calls) add_vuspsi : 1.24s CPU 1.84s WALL ( 2228 calls) General routines calbec : 4.84s CPU 4.66s WALL ( 2588 calls) fft : 0.73s CPU 1.90s WALL ( 366 calls) ffts : 0.14s CPU 0.15s WALL ( 96 calls) fftw : 33.81s CPU 34.46s WALL ( 199844 calls) interpolate : 0.23s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 22.30s CPU 22.80s WALL ( 200306 calls) PWSCF : 1m34.21s CPU 2m10.15s WALL This run was terminated on: 8:44:35 13Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=