Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:52 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 229 57 16 13730 1709 259 Max 230 58 17 13733 1739 263 Sum 8245 2065 583 494321 62079 9377 bravais-lattice index = 14 lattice parameter (alat) = 13.6831 a.u. unit-cell volume = 1811.4919 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.683078 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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: /users/gautes/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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 494321 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 454, 100) NL pseudopotentials 1.65 Mb ( 227, 476) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.10 Mb ( 13731) G-vector shells 0.01 Mb ( 1921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.77 Mb ( 454, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 1.45 Mb ( 476, 2, 100) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 83.98296, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 83.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 3.7 total cpu time spent up to now is 25.8 secs total energy = -389.16359308 Ry Harris-Foulkes estimate = -389.42561746 Ry estimated scf accuracy < 0.49135503 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 3.2 total cpu time spent up to now is 35.7 secs total energy = -389.27704365 Ry Harris-Foulkes estimate = -389.31993577 Ry estimated scf accuracy < 0.08371818 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-05, avg # of iterations = 3.4 total cpu time spent up to now is 46.0 secs total energy = -389.29663983 Ry Harris-Foulkes estimate = -389.29677878 Ry estimated scf accuracy < 0.00297989 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.55E-06, avg # of iterations = 9.6 total cpu time spent up to now is 61.3 secs total energy = -389.29708577 Ry Harris-Foulkes estimate = -389.29743259 Ry estimated scf accuracy < 0.00060550 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 3.4 total cpu time spent up to now is 71.4 secs total energy = -389.29724055 Ry Harris-Foulkes estimate = -389.29728591 Ry estimated scf accuracy < 0.00008908 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.0 total cpu time spent up to now is 81.3 secs total energy = -389.29726093 Ry Harris-Foulkes estimate = -389.29726493 Ry estimated scf accuracy < 0.00000939 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.1 total cpu time spent up to now is 90.8 secs total energy = -389.29726371 Ry Harris-Foulkes estimate = -389.29726353 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 4.0 total cpu time spent up to now is 102.7 secs total energy = -389.29726381 Ry Harris-Foulkes estimate = -389.29726382 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-11, avg # of iterations = 2.1 total cpu time spent up to now is 111.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7799 PWs) bands (ev): -7.3204 -7.3204 -5.9805 -5.9805 -5.7279 -5.7279 -5.7279 -5.7279 -5.7244 -5.7244 -5.3765 -5.3765 -5.3765 -5.3765 -5.3704 -5.3704 -1.7291 -1.7291 -1.7291 -1.7291 -1.6993 -1.6993 -1.6993 -1.6993 -1.1143 -1.1143 -1.1143 -1.1143 -1.0989 -1.0989 -1.0737 -1.0737 -1.0443 -1.0443 -1.0443 -1.0443 -0.0212 -0.0212 0.4724 0.4724 0.4888 0.4888 0.4888 0.4888 0.5991 0.5991 1.9656 1.9656 1.9656 1.9656 3.8098 3.8098 3.8221 3.8221 3.8221 3.8221 4.2837 4.2837 4.3217 4.3217 4.3217 4.3217 5.4593 5.4593 5.4593 5.4593 5.4956 5.4956 5.5780 5.5780 5.5780 5.5780 5.6688 5.6688 5.7163 5.7163 5.7163 5.7163 6.1573 6.1573 6.2459 6.2459 6.2459 6.2459 8.6150 8.6150 8.6410 8.6410 8.6410 8.6410 8.9677 8.9677 9.5420 9.5420 9.5628 9.5628 10.9353 10.9353 10.9503 10.9503 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 7732 PWs) bands (ev): -7.1814 -7.1814 -6.1656 -6.1656 -5.8047 -5.8047 -5.6871 -5.6871 -5.6843 -5.6843 -5.4335 -5.4335 -5.4301 -5.4301 -5.3421 -5.3421 -1.8294 -1.8294 -1.7487 -1.7487 -1.7398 -1.7398 -1.6962 -1.6962 -1.2520 -1.2520 -1.1578 -1.1578 -1.1359 -1.1359 -1.1002 -1.1002 -1.0510 -1.0510 -1.0476 -1.0476 0.3474 0.3474 0.7147 0.7147 0.7317 0.7317 0.9946 0.9946 1.1731 1.1731 2.1304 2.1304 2.1310 2.1310 3.2580 3.2580 3.6200 3.6200 3.6237 3.6237 4.1114 4.1114 4.1348 4.1348 4.4068 4.4068 4.6607 4.6607 5.0449 5.0449 5.0764 5.0764 5.0769 5.0769 5.3504 5.3504 5.3832 5.3832 5.5309 5.5309 5.6648 5.6648 5.7237 5.7237 6.1080 6.1080 6.1664 6.1664 9.0326 9.0326 9.1580 9.1580 9.1689 9.1689 9.9261 9.9261 10.1197 10.1197 10.1746 10.1746 11.2561 11.2561 11.5778 11.5783 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 7744 PWs) bands (ev): -6.9423 -6.9423 -6.4838 -6.4838 -5.8159 -5.8159 -5.6076 -5.6076 -5.6030 -5.6030 -5.5291 -5.5291 -5.5276 -5.5276 -5.3428 -5.3428 -1.9033 -1.9033 -1.8035 -1.8035 -1.7427 -1.7427 -1.7025 -1.7025 -1.3206 -1.3206 -1.2099 -1.2099 -1.1489 -1.1489 -1.1117 -1.1117 -1.0625 -1.0625 -1.0371 -1.0371 0.8458 0.8458 1.0499 1.0499 1.0772 1.0772 1.1598 1.1598 2.1466 2.1466 2.1472 2.1472 2.6724 2.6724 2.7920 2.7920 3.3070 3.3070 3.6614 3.6614 3.6644 3.6644 3.7800 3.7800 3.7827 3.7827 3.8756 3.8756 4.5395 4.5395 4.8827 4.8827 4.9056 4.9056 4.9191 4.9191 4.9627 4.9627 5.3296 5.3296 5.8825 5.8825 5.8900 5.8900 5.9403 5.9403 5.9500 5.9500 9.6655 9.6655 9.8156 9.8156 9.8215 9.8215 9.8991 9.8991 10.4871 10.4871 10.5966 10.5966 11.1137 11.1137 11.1410 11.1410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 7732 PWs) bands (ev): -7.1814 -7.1814 -6.1656 -6.1656 -5.8047 -5.8047 -5.6871 -5.6871 -5.6843 -5.6843 -5.4335 -5.4335 -5.4301 -5.4301 -5.3421 -5.3421 -1.8294 -1.8294 -1.7487 -1.7487 -1.7398 -1.7398 -1.6962 -1.6962 -1.2520 -1.2520 -1.1578 -1.1578 -1.1359 -1.1359 -1.1002 -1.1002 -1.0510 -1.0510 -1.0476 -1.0476 0.3474 0.3474 0.7147 0.7147 0.7317 0.7317 0.9946 0.9946 1.1731 1.1731 2.1304 2.1304 2.1310 2.1310 3.2580 3.2580 3.6200 3.6200 3.6237 3.6237 4.1114 4.1114 4.1348 4.1348 4.4068 4.4068 4.6607 4.6607 5.0449 5.0449 5.0764 5.0764 5.0769 5.0769 5.3504 5.3504 5.3832 5.3832 5.5309 5.5309 5.6648 5.6648 5.7237 5.7237 6.1080 6.1080 6.1664 6.1664 9.0326 9.0326 9.1580 9.1580 9.1689 9.1689 9.9261 9.9261 10.1197 10.1197 10.1746 10.1746 11.2561 11.2561 11.5779 11.5908 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 7715 PWs) bands (ev): -7.1323 -7.1323 -6.1718 -6.1718 -5.7705 -5.7705 -5.7689 -5.7689 -5.7409 -5.7409 -5.5087 -5.5087 -5.3411 -5.3411 -5.3375 -5.3375 -1.8221 -1.8221 -1.8102 -1.8102 -1.7400 -1.7400 -1.6963 -1.6963 -1.2267 -1.2267 -1.2203 -1.2203 -1.1496 -1.1496 -1.1155 -1.1155 -1.0591 -1.0591 -1.0426 -1.0426 0.6276 0.6276 0.8889 0.8889 0.9191 0.9191 0.9308 0.9308 1.2036 1.2036 2.1685 2.1685 2.3621 2.3621 3.1940 3.1940 3.5333 3.5333 3.5436 3.5436 3.6859 3.6859 4.3772 4.3772 4.4110 4.4110 4.5355 4.5355 4.5975 4.5975 4.9412 4.9412 4.9686 4.9686 5.0776 5.0776 5.5712 5.5712 5.5834 5.5834 5.6674 5.6674 5.7198 5.7198 5.8879 5.8879 5.9031 5.9031 9.1640 9.1640 9.5072 9.5072 9.5202 9.5202 10.1229 10.1229 10.3227 10.3227 10.5826 10.5826 11.5893 11.6038 11.6058 11.6101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 7738 PWs) bands (ev): -6.8740 -6.8740 -6.4524 -6.4524 -5.9457 -5.9457 -5.7394 -5.7394 -5.6356 -5.6356 -5.5107 -5.5107 -5.3862 -5.3862 -5.3519 -5.3519 -1.9259 -1.9259 -1.8153 -1.8153 -1.7495 -1.7495 -1.7097 -1.7097 -1.3301 -1.3301 -1.2155 -1.2155 -1.1400 -1.1400 -1.1116 -1.1116 -1.0690 -1.0690 -1.0485 -1.0485 0.8187 0.8187 1.2111 1.2111 1.3238 1.3238 1.6634 1.6634 2.1314 2.1314 2.3663 2.3663 2.6097 2.6097 2.7682 2.7682 2.9990 2.9990 3.1883 3.1883 3.5627 3.5627 3.6667 3.6667 3.7776 3.7776 4.2298 4.2298 4.5934 4.5934 4.6400 4.6400 4.6696 4.6696 4.9167 4.9167 5.1416 5.1416 5.1925 5.1925 5.3748 5.3748 5.6306 5.6306 5.6840 5.6840 5.9869 5.9869 9.9526 9.9526 10.1346 10.1346 10.2176 10.2176 10.5045 10.5045 10.9937 10.9937 11.1214 11.1214 11.5119 11.5119 11.9781 11.9782 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 7722 PWs) bands (ev): -6.9780 -6.9780 -6.3501 -6.3501 -5.9739 -5.9739 -5.6542 -5.6542 -5.6030 -5.6030 -5.5309 -5.5309 -5.3985 -5.3985 -5.3650 -5.3650 -1.9123 -1.9123 -1.7897 -1.7897 -1.7433 -1.7433 -1.7079 -1.7079 -1.3265 -1.3265 -1.1888 -1.1888 -1.1599 -1.1599 -1.0764 -1.0764 -1.0735 -1.0735 -1.0484 -1.0484 0.5953 0.5953 0.9412 0.9412 1.4354 1.4354 1.5871 1.5871 1.6790 1.6790 2.3503 2.3503 2.3536 2.3536 2.6437 2.6437 3.3505 3.3505 3.6636 3.6636 3.7144 3.7144 3.7824 3.7824 3.8072 3.8072 4.4507 4.4507 4.4560 4.4560 4.7670 4.7670 5.0713 5.0713 5.1510 5.1510 5.2563 5.2563 5.3202 5.3202 5.3416 5.3416 5.3507 5.3507 5.5732 5.5732 6.1996 6.1996 9.5543 9.5543 9.8888 9.8888 9.9988 9.9988 10.5125 10.5125 10.7671 10.7671 10.7888 10.7888 11.6153 11.6153 11.9130 11.9131 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 7744 PWs) bands (ev): -6.9423 -6.9423 -6.4838 -6.4838 -5.8159 -5.8159 -5.6076 -5.6076 -5.6030 -5.6030 -5.5291 -5.5291 -5.5276 -5.5276 -5.3428 -5.3428 -1.9033 -1.9033 -1.8035 -1.8035 -1.7427 -1.7427 -1.7025 -1.7025 -1.3206 -1.3206 -1.2099 -1.2099 -1.1489 -1.1489 -1.1117 -1.1117 -1.0625 -1.0625 -1.0371 -1.0371 0.8458 0.8458 1.0499 1.0499 1.0772 1.0772 1.1598 1.1598 2.1466 2.1466 2.1472 2.1472 2.6724 2.6724 2.7920 2.7920 3.3070 3.3070 3.6614 3.6614 3.6644 3.6644 3.7800 3.7800 3.7827 3.7827 3.8756 3.8756 4.5395 4.5395 4.8827 4.8827 4.9056 4.9056 4.9191 4.9191 4.9627 4.9627 5.3296 5.3296 5.8825 5.8825 5.8900 5.8900 5.9403 5.9403 5.9499 5.9499 9.6655 9.6655 9.8156 9.8156 9.8215 9.8215 9.8991 9.8991 10.4871 10.4871 10.5966 10.5966 11.1137 11.1137 11.1410 11.1410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 7738 PWs) bands (ev): -6.8740 -6.8740 -6.4524 -6.4524 -5.9457 -5.9457 -5.7394 -5.7394 -5.6356 -5.6356 -5.5107 -5.5107 -5.3862 -5.3862 -5.3519 -5.3519 -1.9259 -1.9259 -1.8153 -1.8153 -1.7495 -1.7495 -1.7097 -1.7097 -1.3301 -1.3301 -1.2155 -1.2155 -1.1400 -1.1400 -1.1116 -1.1116 -1.0690 -1.0690 -1.0485 -1.0485 0.8187 0.8187 1.2111 1.2111 1.3238 1.3238 1.6634 1.6634 2.1313 2.1313 2.3663 2.3663 2.6097 2.6097 2.7682 2.7682 2.9990 2.9990 3.1883 3.1883 3.5627 3.5627 3.6667 3.6667 3.7776 3.7776 4.2298 4.2298 4.5934 4.5934 4.6400 4.6400 4.6696 4.6696 4.9167 4.9167 5.1416 5.1416 5.1925 5.1925 5.3748 5.3748 5.6306 5.6306 5.6840 5.6840 5.9869 5.9869 9.9526 9.9526 10.1346 10.1346 10.2176 10.2176 10.5045 10.5045 10.9937 10.9937 11.1214 11.1214 11.5119 11.5119 11.9781 11.9782 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 7768 PWs) bands (ev): -6.6562 -6.6562 -6.6562 -6.6562 -5.8057 -5.8057 -5.8057 -5.8057 -5.6962 -5.6962 -5.6962 -5.6962 -5.3118 -5.3118 -5.3118 -5.3118 -1.8931 -1.8931 -1.8931 -1.8931 -1.7374 -1.7374 -1.7374 -1.7374 -1.2840 -1.2840 -1.2840 -1.2840 -1.1428 -1.1428 -1.1428 -1.1428 -1.0461 -1.0461 -1.0461 -1.0461 1.3973 1.3973 1.3973 1.3973 1.5206 1.5206 1.5206 1.5206 2.2375 2.2375 2.2375 2.2375 2.7766 2.7766 2.7766 2.7766 3.3919 3.3919 3.3919 3.3919 3.4626 3.4626 3.4626 3.4626 3.5261 3.5261 3.5261 3.5261 4.0020 4.0020 4.0021 4.0021 4.8186 4.8186 4.8186 4.8186 5.2201 5.2201 5.2201 5.2201 5.6627 5.6627 5.6627 5.6627 5.7498 5.7498 5.7498 5.7498 10.3655 10.3655 10.3655 10.3655 10.5450 10.5450 10.5450 10.5450 11.2703 11.2703 11.2703 11.2703 11.9160 11.9160 11.9160 11.9161 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 7738 PWs) bands (ev): -6.8740 -6.8740 -6.4524 -6.4524 -5.9457 -5.9457 -5.7394 -5.7394 -5.6355 -5.6355 -5.5107 -5.5107 -5.3862 -5.3862 -5.3519 -5.3519 -1.9259 -1.9259 -1.8153 -1.8153 -1.7495 -1.7495 -1.7097 -1.7097 -1.3301 -1.3301 -1.2155 -1.2155 -1.1400 -1.1400 -1.1116 -1.1116 -1.0690 -1.0690 -1.0485 -1.0485 0.8187 0.8187 1.2111 1.2111 1.3238 1.3238 1.6634 1.6634 2.1313 2.1313 2.3663 2.3663 2.6097 2.6097 2.7682 2.7682 2.9990 2.9990 3.1883 3.1883 3.5627 3.5627 3.6667 3.6667 3.7776 3.7776 4.2298 4.2298 4.5934 4.5934 4.6400 4.6400 4.6696 4.6696 4.9167 4.9167 5.1416 5.1416 5.1925 5.1925 5.3748 5.3748 5.6306 5.6306 5.6840 5.6840 5.9869 5.9869 9.9526 9.9526 10.1346 10.1346 10.2176 10.2176 10.5045 10.5045 10.9937 10.9937 11.1214 11.1214 11.5119 11.5119 11.9781 11.9782 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 7722 PWs) bands (ev): -6.9780 -6.9780 -6.3501 -6.3501 -5.9739 -5.9739 -5.6542 -5.6542 -5.6030 -5.6030 -5.5309 -5.5309 -5.3985 -5.3985 -5.3650 -5.3650 -1.9123 -1.9123 -1.7897 -1.7897 -1.7433 -1.7433 -1.7079 -1.7079 -1.3265 -1.3265 -1.1888 -1.1888 -1.1599 -1.1599 -1.0764 -1.0764 -1.0735 -1.0735 -1.0484 -1.0484 0.5953 0.5953 0.9412 0.9412 1.4354 1.4354 1.5871 1.5871 1.6789 1.6789 2.3503 2.3503 2.3536 2.3536 2.6437 2.6437 3.3505 3.3505 3.6636 3.6636 3.7143 3.7143 3.7824 3.7824 3.8072 3.8072 4.4507 4.4507 4.4560 4.4560 4.7670 4.7670 5.0713 5.0713 5.1510 5.1510 5.2563 5.2563 5.3202 5.3202 5.3416 5.3416 5.3507 5.3507 5.5732 5.5732 6.1996 6.1996 9.5543 9.5543 9.8888 9.8888 9.9987 9.9987 10.5125 10.5125 10.7671 10.7671 10.7888 10.7888 11.6153 11.6153 11.9130 11.9130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 7788 PWs) bands (ev): -6.6438 -6.6438 -6.6430 -6.6430 -5.9372 -5.9372 -5.9369 -5.9369 -5.4896 -5.4896 -5.4891 -5.4891 -5.4009 -5.4009 -5.3975 -5.3975 -1.9537 -1.9537 -1.8211 -1.8211 -1.7355 -1.7355 -1.7279 -1.7279 -1.3465 -1.3465 -1.2146 -1.2146 -1.1116 -1.1116 -1.1056 -1.1056 -1.0928 -1.0928 -1.0685 -1.0685 1.0179 1.0179 1.0195 1.0195 2.0844 2.0844 2.0851 2.0851 2.4148 2.4148 2.4223 2.4223 2.6081 2.6081 2.6379 2.6379 2.9054 2.9054 2.9091 2.9091 3.0120 3.0120 3.0146 3.0146 4.2208 4.2208 4.2230 4.2230 4.6010 4.6010 4.6071 4.6071 4.7183 4.7183 4.7215 4.7215 4.8869 4.8869 4.9115 4.9115 5.4257 5.4257 5.4461 5.4461 5.7140 5.7140 5.7313 5.7313 10.3828 10.3828 10.3909 10.3909 10.7015 10.7015 10.7170 10.7170 11.4819 11.4819 11.4877 11.4877 11.7376 11.7376 11.8498 11.8498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1672 ev ! total energy = -389.29726382 Ry Harris-Foulkes estimate = -389.29726382 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.33197669 Ry hartree contribution = 88.44272925 Ry xc contribution = -97.55477880 Ry ewald contribution = -303.85323758 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Al2CdS4.save init_run : 3.90s CPU 4.33s WALL ( 1 calls) electrons : 95.85s CPU 104.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.39s CPU 2.42s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 65.23s CPU 66.84s WALL ( 10 calls) sum_band : 25.39s CPU 29.07s WALL ( 10 calls) v_of_rho : 0.43s CPU 0.44s WALL ( 10 calls) v_h : 0.04s CPU 0.04s WALL ( 10 calls) v_xc : 0.39s CPU 0.41s WALL ( 10 calls) newd : 4.83s CPU 8.39s WALL ( 10 calls) mix_rho : 0.18s CPU 0.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.26s WALL ( 273 calls) cegterg : 61.33s CPU 62.56s WALL ( 130 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.17s WALL ( 130 calls) addusdens : 4.05s CPU 7.61s WALL ( 10 calls) Called by *egterg: h_psi : 41.61s CPU 42.05s WALL ( 644 calls) s_psi : 4.64s CPU 4.68s WALL ( 644 calls) g_psi : 0.10s CPU 0.07s WALL ( 501 calls) cdiaghg : 12.05s CPU 12.19s WALL ( 618 calls) cegterg:over : 2.08s CPU 2.03s WALL ( 501 calls) cegterg:upda : 1.57s CPU 1.70s WALL ( 501 calls) cegterg:last : 0.55s CPU 0.55s WALL ( 130 calls) cdiaghg:chol : 0.74s CPU 0.75s WALL ( 618 calls) cdiaghg:inve : 0.51s CPU 0.55s WALL ( 618 calls) cdiaghg:para : 0.97s CPU 1.00s WALL ( 1236 calls) Called by h_psi: h_psi:vloc : 31.80s CPU 32.16s WALL ( 644 calls) h_psi:vnl : 9.70s CPU 9.80s WALL ( 644 calls) add_vuspsi : 5.08s CPU 5.31s WALL ( 644 calls) General routines calbec : 6.17s CPU 6.02s WALL ( 774 calls) fft : 0.81s CPU 0.82s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 30.80s CPU 31.30s WALL ( 177400 calls) interpolate : 0.24s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 10.62s CPU 11.05s WALL ( 177784 calls) PWSCF : 1m43.91s CPU 1m54.47s WALL This run was terminated on: 19:15:47 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=