Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:27:23 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 131 37 10 5973 910 138 Max 132 38 11 5976 926 143 Sum 8431 2407 685 382371 58819 9019 bravais-lattice index = 14 lattice parameter (alat) = 13.8271 a.u. unit-cell volume = 1402.0651 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 46.0000 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)= 13.827125 celldm(2)= 1.000000 celldm(3)= 0.612409 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.612409 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.632894 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Cd 12.00 112.41100 Cd( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2721491), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5442981), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8164472), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2721491), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5442981), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8164472), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2721491), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5442981), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8164472), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2721491), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5442981), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8164472), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 382371 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 58819 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 238, 94) NL pseudopotentials 0.45 Mb ( 119, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 5976) G-vector shells 0.02 Mb ( 2794) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 238, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.71 Mb ( 246, 2, 94) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 77.97174, renormalised to 78.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 91.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 7.4 total cpu time spent up to now is 48.7 secs total energy = -561.98793030 Ry Harris-Foulkes estimate = -562.02829806 Ry estimated scf accuracy < 0.09983377 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 4.6 total cpu time spent up to now is 62.0 secs total energy = -561.98621844 Ry Harris-Foulkes estimate = -562.02970376 Ry estimated scf accuracy < 0.08059402 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 3.6 total cpu time spent up to now is 74.6 secs total energy = -562.00788098 Ry Harris-Foulkes estimate = -562.01583799 Ry estimated scf accuracy < 0.01954484 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 3.6 total cpu time spent up to now is 83.4 secs total energy = -562.01171913 Ry Harris-Foulkes estimate = -562.01182855 Ry estimated scf accuracy < 0.00056087 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.19E-07, avg # of iterations = 7.2 total cpu time spent up to now is 106.2 secs total energy = -562.01203805 Ry Harris-Foulkes estimate = -562.01209395 Ry estimated scf accuracy < 0.00010214 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 5.1 total cpu time spent up to now is 118.8 secs total energy = -562.01206841 Ry Harris-Foulkes estimate = -562.01207705 Ry estimated scf accuracy < 0.00002641 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 3.7 total cpu time spent up to now is 131.2 secs total energy = -562.01207046 Ry Harris-Foulkes estimate = -562.01207260 Ry estimated scf accuracy < 0.00000498 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 143.1 secs total energy = -562.01207184 Ry Harris-Foulkes estimate = -562.01207201 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 4.9 total cpu time spent up to now is 162.1 secs total energy = -562.01207200 Ry Harris-Foulkes estimate = -562.01207205 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.2 total cpu time spent up to now is 172.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7453 PWs) bands (ev): -32.1808 -32.1808 -32.1704 -32.1704 -32.1704 -32.1704 -13.4859 -13.4859 -13.4817 -13.4817 -13.4461 -13.4461 -13.1372 -13.1372 -13.1248 -13.1248 -13.1022 -13.1022 -13.0842 -13.0842 -13.0490 -13.0490 -13.0215 -13.0215 -1.0946 -1.0946 -0.7782 -0.7782 -0.5984 -0.5984 -0.5964 -0.5964 -0.5946 -0.5946 -0.5263 -0.5263 -0.4889 -0.4889 -0.1862 -0.1862 0.0171 0.0171 0.0430 0.0430 0.1384 0.1384 0.1515 0.1515 0.1575 0.1575 0.2299 0.2299 0.2659 0.2659 0.3249 0.3249 1.2420 1.2420 2.0071 2.0071 4.3730 4.3730 4.4105 4.4105 5.6127 5.6127 5.6312 5.6312 7.4711 7.4711 8.0111 8.0111 8.2910 8.2910 8.9094 8.9094 9.0387 9.0387 9.4401 9.4401 9.8061 9.8061 10.3577 10.3577 10.3663 10.3663 10.6290 10.6290 10.6635 10.6635 10.8720 10.8720 12.3354 12.3354 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 0.2171 0.2171 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 0.0000 0.0000 k = 0.0000 0.0000 0.2721 ( 7398 PWs) bands (ev): -32.1806 -32.1806 -32.1702 -32.1702 -32.1702 -32.1702 -13.4868 -13.4863 -13.4824 -13.4824 -13.4485 -13.4485 -13.1385 -13.1385 -13.1237 -13.1237 -13.1058 -13.1052 -13.0881 -13.0881 -13.0516 -13.0516 -13.0217 -13.0216 -1.0614 -1.0614 -0.7669 -0.7669 -0.6582 -0.6582 -0.5960 -0.5918 -0.5239 -0.5239 -0.4990 -0.4814 -0.4327 -0.4327 -0.1660 -0.1660 -0.0098 -0.0098 0.0744 0.0744 0.1240 0.1240 0.1525 0.1526 0.1993 0.1993 0.2352 0.2434 0.2718 0.2718 0.3241 0.3339 1.3312 1.3312 2.0099 2.0099 4.4842 4.4842 4.5221 4.5244 5.8164 5.8273 5.8407 5.8407 5.8671 5.8671 7.7167 7.7167 8.0531 8.0531 8.4318 8.4318 8.5247 8.5325 9.6403 9.6403 10.2236 10.2298 10.2298 10.2597 10.7559 10.7559 10.8700 10.8700 10.9038 10.9040 11.9530 11.9530 11.9835 11.9933 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 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 0.5443 ( 7368 PWs) bands (ev): -32.1801 -32.1801 -32.1698 -32.1698 -32.1698 -32.1698 -13.4884 -13.4878 -13.4841 -13.4841 -13.4538 -13.4538 -13.1416 -13.1416 -13.1215 -13.1215 -13.1127 -13.1120 -13.0958 -13.0958 -13.0562 -13.0562 -13.0219 -13.0218 -1.0485 -1.0485 -0.7343 -0.7343 -0.6657 -0.6657 -0.5944 -0.5904 -0.5197 -0.5197 -0.5047 -0.4884 -0.2162 -0.2162 -0.0982 -0.0982 -0.0266 -0.0266 0.0736 0.0736 0.1188 0.1188 0.1555 0.1571 0.2555 0.2593 0.2874 0.2874 0.3324 0.3471 0.4328 0.4328 1.4615 1.4615 2.0145 2.0145 4.3655 4.3655 4.7876 4.7876 4.8290 4.8323 6.3168 6.3516 6.3516 6.3540 6.4760 6.4760 7.4791 7.4791 7.5192 7.5670 7.6631 7.6631 10.1689 10.1689 10.1873 10.1953 10.5549 10.5549 10.8011 10.8011 10.8328 10.8344 11.5707 11.5707 11.5855 11.5887 11.7312 11.7312 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 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 0.0000-0.8164 ( 7326 PWs) bands (ev): -32.1799 -32.1799 -32.1695 -32.1695 -32.1695 -32.1695 -13.4890 -13.4890 -13.4849 -13.4849 -13.4564 -13.4564 -13.1433 -13.1433 -13.1205 -13.1205 -13.1157 -13.1157 -13.0995 -13.0995 -13.0580 -13.0580 -13.0218 -13.0218 -1.0548 -1.0548 -0.7278 -0.7278 -0.6557 -0.6557 -0.5917 -0.5917 -0.5177 -0.5177 -0.5008 -0.5008 -0.1696 -0.1696 -0.0417 -0.0417 -0.0320 -0.0320 0.0610 0.0610 0.1244 0.1244 0.1586 0.1586 0.2657 0.2657 0.2980 0.2980 0.3474 0.3474 0.8047 0.8047 1.3595 1.3595 2.0161 2.0161 3.7907 3.7907 5.0215 5.0215 5.0682 5.0682 5.9477 5.9477 6.7474 6.7474 6.7823 6.7823 6.8613 6.8613 6.9320 6.9320 7.4967 7.4967 9.9781 9.9781 9.9844 9.9844 10.6870 10.6870 10.7325 10.7325 11.5134 11.5134 11.5166 11.5166 11.5901 11.5901 11.6130 11.6130 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 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 0.2887-0.0000 ( 7386 PWs) bands (ev): -32.1794 -32.1794 -32.1717 -32.1717 -32.1704 -32.1704 -13.4845 -13.4830 -13.4785 -13.4767 -13.4505 -13.4501 -13.1346 -13.1323 -13.1223 -13.1176 -13.1026 -13.1002 -13.0840 -13.0838 -13.0527 -13.0516 -13.0303 -13.0295 -1.0233 -1.0219 -0.7667 -0.7312 -0.7109 -0.6877 -0.5913 -0.5911 -0.5567 -0.5513 -0.5256 -0.5053 -0.4491 -0.4160 -0.1835 -0.1302 0.0203 0.0284 0.0867 0.0934 0.1284 0.1327 0.1510 0.1566 0.1910 0.1930 0.2308 0.2342 0.2728 0.2749 0.3314 0.3324 0.9910 1.0316 1.6221 1.6457 4.1117 4.1234 4.5772 4.5892 6.3253 6.3450 6.6188 6.6375 7.0193 7.0266 7.5331 7.5342 8.2684 8.2684 8.5660 8.6067 8.8588 8.8636 9.1543 9.1985 9.9047 9.9149 10.3274 10.3375 10.6948 10.7003 10.7732 10.7758 11.2045 11.2063 11.7213 11.7441 11.7695 11.7826 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 0.9194 0.8894 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 0.2721 ( 7374 PWs) bands (ev): -32.1792 -32.1792 -32.1715 -32.1715 -32.1702 -32.1702 -13.4853 -13.4838 -13.4794 -13.4777 -13.4526 -13.4523 -13.1358 -13.1336 -13.1222 -13.1170 -13.1055 -13.1027 -13.0881 -13.0879 -13.0552 -13.0540 -13.0307 -13.0298 -1.0274 -1.0248 -0.7523 -0.7362 -0.7101 -0.6841 -0.5907 -0.5637 -0.5543 -0.5490 -0.5067 -0.4897 -0.3724 -0.3235 -0.1608 -0.1077 0.0181 0.0323 0.0839 0.0909 0.1281 0.1320 0.1755 0.1846 0.2009 0.2145 0.2431 0.2591 0.2835 0.2878 0.3343 0.3358 1.1029 1.1385 1.6540 1.6755 4.2627 4.2779 4.6071 4.6228 5.8585 5.8665 6.4630 6.4880 6.8029 6.8127 7.1926 7.2034 7.8730 7.8781 8.2127 8.2306 8.3907 8.4103 9.5905 9.6143 10.2075 10.2453 10.4694 10.5010 10.5644 10.5744 10.8806 10.9075 11.1861 11.2071 11.7525 11.7735 11.9652 11.9706 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 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 0.5443 ( 7378 PWs) bands (ev): -32.1788 -32.1788 -32.1711 -32.1711 -32.1698 -32.1698 -13.4870 -13.4856 -13.4813 -13.4797 -13.4573 -13.4570 -13.1387 -13.1368 -13.1228 -13.1173 -13.1102 -13.1069 -13.0960 -13.0958 -13.0594 -13.0580 -13.0312 -13.0303 -1.0506 -1.0492 -0.7460 -0.7387 -0.6953 -0.6534 -0.5835 -0.5541 -0.5506 -0.5383 -0.5000 -0.4865 -0.2217 -0.1772 -0.0954 -0.0585 0.0353 0.0469 0.0702 0.0748 0.1321 0.1390 0.1834 0.1892 0.2336 0.2445 0.2798 0.2837 0.3290 0.3420 0.5360 0.5487 1.3413 1.3630 1.7169 1.7294 3.9308 3.9338 4.7091 4.7198 5.3862 5.3927 6.1574 6.1619 6.8664 6.8907 7.0597 7.0746 7.2447 7.2684 7.6059 7.6448 7.7982 7.8369 9.2471 9.2552 10.1114 10.1317 10.5592 10.5692 10.6081 10.6275 10.9824 10.9953 11.4135 11.4306 11.7591 11.7710 11.9609 11.9751 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 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 0.2887-0.8164 ( 7400 PWs) bands (ev): -32.1786 -32.1786 -32.1709 -32.1709 -32.1696 -32.1696 -13.4879 -13.4867 -13.4823 -13.4809 -13.4598 -13.4595 -13.1405 -13.1387 -13.1238 -13.1190 -13.1113 -13.1085 -13.0998 -13.0996 -13.0612 -13.0597 -13.0313 -13.0304 -1.0649 -1.0649 -0.7485 -0.7384 -0.6850 -0.6404 -0.5785 -0.5527 -0.5490 -0.5339 -0.4947 -0.4931 -0.1760 -0.1466 -0.0669 -0.0389 0.0460 0.0559 0.0646 0.0680 0.1362 0.1432 0.1845 0.1888 0.2455 0.2518 0.2869 0.2932 0.3372 0.3452 0.8822 0.8832 1.4349 1.4358 1.7416 1.7469 3.3119 3.3133 5.0414 5.0579 5.6469 5.6617 5.7109 5.7114 6.6749 6.6883 6.9881 7.0141 7.1938 7.2077 7.4226 7.4277 7.4447 7.4617 9.3587 9.3650 10.2420 10.2535 10.2868 10.2914 10.3993 10.4209 10.8908 10.8984 11.4834 11.4866 11.5294 11.5666 12.3112 12.3232 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 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 0.0000 ( 7328 PWs) bands (ev): -32.1772 -32.1772 -32.1738 -32.1738 -32.1704 -32.1704 -13.4826 -13.4826 -13.4688 -13.4688 -13.4581 -13.4581 -13.1300 -13.1300 -13.1131 -13.1131 -13.1033 -13.1033 -13.0773 -13.0773 -13.0613 -13.0613 -13.0376 -13.0376 -0.9650 -0.9650 -0.7985 -0.7985 -0.6644 -0.6644 -0.5763 -0.5763 -0.5583 -0.5583 -0.5298 -0.5298 -0.3009 -0.3009 -0.1212 -0.1212 0.0320 0.0320 0.1162 0.1162 0.1213 0.1213 0.1565 0.1565 0.2342 0.2342 0.2880 0.2880 0.3234 0.3234 0.3521 0.3521 0.6244 0.6244 1.2986 1.2986 3.9253 3.9253 5.5484 5.5484 5.6365 5.6365 7.4566 7.4566 7.6100 7.6100 7.6751 7.6751 8.0410 8.0410 8.3546 8.3546 8.3734 8.3734 8.9318 8.9318 9.9677 9.9677 10.0565 10.0565 10.3421 10.3421 11.2511 11.2511 11.6475 11.6475 11.8075 11.8075 12.1702 12.1717 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 0.0508 0.0508 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 0.2721 ( 7380 PWs) bands (ev): -32.1770 -32.1770 -32.1736 -32.1736 -32.1702 -32.1702 -13.4837 -13.4833 -13.4706 -13.4699 -13.4602 -13.4597 -13.1312 -13.1306 -13.1159 -13.1141 -13.1055 -13.1051 -13.0810 -13.0803 -13.0633 -13.0632 -13.0389 -13.0385 -1.0005 -0.9966 -0.7983 -0.7919 -0.6725 -0.6196 -0.6048 -0.5707 -0.5397 -0.5322 -0.5164 -0.5134 -0.3246 -0.1984 -0.1428 -0.0066 0.0331 0.0526 0.0944 0.1094 0.1239 0.1338 0.1526 0.1894 0.2440 0.2487 0.2903 0.2915 0.3271 0.3326 0.4266 0.4664 0.7146 0.7269 1.3491 1.3625 4.0953 4.0973 5.0714 5.0750 5.7077 5.7170 6.8343 6.8498 7.2833 7.3079 7.6522 7.6872 7.7754 7.7879 7.9066 7.9482 8.0775 8.0775 9.5580 9.6039 10.0667 10.1125 10.4033 10.4375 10.5333 10.5347 10.9899 11.0055 11.0647 11.1046 11.6590 11.6621 11.9473 11.9757 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 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 0.5443 ( 7412 PWs) bands (ev): -32.1766 -32.1766 -32.1732 -32.1732 -32.1698 -32.1698 -13.4856 -13.4852 -13.4735 -13.4728 -13.4638 -13.4633 -13.1335 -13.1330 -13.1204 -13.1184 -13.1096 -13.1094 -13.0866 -13.0857 -13.0661 -13.0660 -13.0404 -13.0401 -1.0529 -1.0503 -0.7889 -0.7843 -0.6534 -0.6327 -0.5843 -0.5718 -0.5353 -0.5242 -0.4851 -0.4833 -0.2582 -0.2058 0.0019 0.0258 0.0394 0.0613 0.0980 0.1029 0.1301 0.1371 0.1779 0.1979 0.2549 0.2645 0.2961 0.3030 0.3302 0.3335 0.8523 0.8861 0.9549 0.9728 1.4598 1.4824 3.7769 3.7825 4.5963 4.6037 5.6979 5.7115 6.6542 6.6832 6.8358 6.8602 7.1208 7.1240 7.3834 7.3982 7.6346 7.6635 7.9175 7.9418 9.4142 9.4587 9.6942 9.6956 10.2588 10.2920 10.5255 10.5272 11.0917 11.0972 11.1795 11.1978 11.3962 11.3972 11.8302 11.8502 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 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 = 0.0000-0.5774-0.8164 ( 7352 PWs) bands (ev): -32.1764 -32.1764 -32.1730 -32.1730 -32.1696 -32.1696 -13.4863 -13.4863 -13.4746 -13.4746 -13.4654 -13.4654 -13.1347 -13.1347 -13.1218 -13.1218 -13.1118 -13.1118 -13.0882 -13.0882 -13.0669 -13.0669 -13.0407 -13.0407 -1.0741 -1.0741 -0.7821 -0.7821 -0.6403 -0.6403 -0.5750 -0.5750 -0.5279 -0.5279 -0.4761 -0.4761 -0.2098 -0.2098 0.0339 0.0339 0.0490 0.0490 0.1044 0.1044 0.1367 0.1367 0.1937 0.1937 0.2649 0.2649 0.3035 0.3035 0.3356 0.3356 1.0725 1.0725 1.3500 1.3500 1.5155 1.5155 3.0012 3.0012 4.9956 4.9956 5.5102 5.5102 6.5120 6.5120 6.9359 6.9359 6.9550 6.9550 7.0273 7.0273 7.5934 7.5934 7.6924 7.6924 9.2389 9.2389 9.6669 9.6669 10.0261 10.0261 10.8737 10.8737 11.1451 11.1451 11.2323 11.2323 11.4536 11.4536 11.5952 11.5952 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 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 0.4330-0.0000 ( 7391 PWs) bands (ev): -32.1773 -32.1773 -32.1738 -32.1738 -32.1704 -32.1704 -13.4817 -13.4817 -13.4705 -13.4705 -13.4576 -13.4576 -13.1286 -13.1286 -13.1167 -13.1167 -13.1019 -13.1019 -13.0777 -13.0777 -13.0597 -13.0597 -13.0387 -13.0387 -0.9649 -0.9649 -0.7690 -0.7690 -0.7189 -0.7189 -0.5836 -0.5836 -0.5712 -0.5712 -0.5096 -0.5096 -0.2730 -0.2730 -0.1249 -0.1249 0.0141 0.0141 0.1188 0.1188 0.1319 0.1319 0.1711 0.1711 0.2429 0.2429 0.2727 0.2727 0.3231 0.3231 0.3402 0.3402 0.7633 0.7633 1.1028 1.1028 4.5709 4.5709 4.6123 4.6123 5.8403 5.8403 7.3949 7.3949 7.6297 7.6297 7.7968 7.7968 8.2724 8.2724 8.3221 8.3221 8.4526 8.4526 8.8994 8.8994 9.7564 9.7564 10.0441 10.0441 10.6944 10.6944 11.2740 11.2740 11.3474 11.3474 11.4292 11.4292 11.9959 11.9959 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 0.3673 0.3673 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 0.4330 0.2721 ( 7387 PWs) bands (ev): -32.1771 -32.1771 -32.1736 -32.1736 -32.1702 -32.1702 -13.4827 -13.4825 -13.4718 -13.4717 -13.4595 -13.4592 -13.1298 -13.1290 -13.1187 -13.1180 -13.1042 -13.1038 -13.0811 -13.0807 -13.0616 -13.0615 -13.0397 -13.0396 -0.9994 -0.9976 -0.7687 -0.7605 -0.7043 -0.6977 -0.6110 -0.6061 -0.5276 -0.5195 -0.5123 -0.4965 -0.2652 -0.2233 -0.0756 -0.0594 0.0120 0.0311 0.1003 0.1003 0.1426 0.1630 0.1835 0.1856 0.2426 0.2540 0.2762 0.2800 0.3268 0.3321 0.4137 0.4164 0.8763 0.8815 1.1717 1.1725 4.5703 4.5710 4.7014 4.7014 5.5571 5.5617 6.6735 6.6877 7.4574 7.4723 7.6258 7.6409 7.8226 7.8246 7.8613 7.8717 8.3186 8.3245 9.8030 9.8191 9.9662 10.0109 10.0179 10.0342 10.8426 10.8662 10.8986 10.9076 11.4557 11.4828 11.5747 11.5872 11.8494 11.8515 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 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 0.4330 0.5443 ( 7393 PWs) bands (ev): -32.1766 -32.1766 -32.1732 -32.1732 -32.1698 -32.1698 -13.4848 -13.4845 -13.4744 -13.4743 -13.4632 -13.4629 -13.1322 -13.1316 -13.1225 -13.1215 -13.1089 -13.1085 -13.0867 -13.0861 -13.0643 -13.0642 -13.0412 -13.0411 -1.0521 -1.0511 -0.7588 -0.7525 -0.6812 -0.6767 -0.6151 -0.6117 -0.5188 -0.5041 -0.4846 -0.4810 -0.2036 -0.1819 -0.0123 -0.0039 0.0360 0.0491 0.0932 0.0962 0.1585 0.1670 0.2065 0.2069 0.2497 0.2517 0.2871 0.2941 0.3252 0.3318 0.7650 0.7830 1.1721 1.1896 1.3185 1.3231 3.6929 3.6948 5.0880 5.0889 5.4808 5.4864 6.1761 6.1905 6.7517 6.7540 7.1128 7.1206 7.6162 7.6346 7.6959 7.7148 8.0938 8.1129 9.3217 9.3676 9.9740 10.0023 10.1681 10.1729 10.8604 10.8650 10.8881 10.8990 11.4177 11.4354 11.4386 11.4409 11.7122 11.7349 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 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 0.4330-0.8164 ( 7406 PWs) bands (ev): -32.1764 -32.1764 -32.1730 -32.1730 -32.1696 -32.1696 -13.4857 -13.4857 -13.4757 -13.4757 -13.4651 -13.4651 -13.1335 -13.1335 -13.1240 -13.1240 -13.1113 -13.1113 -13.0886 -13.0886 -13.0652 -13.0652 -13.0417 -13.0417 -1.0743 -1.0743 -0.7515 -0.7515 -0.6709 -0.6709 -0.6128 -0.6128 -0.5108 -0.5108 -0.4762 -0.4762 -0.1692 -0.1692 -0.0001 -0.0001 0.0479 0.0479 0.1013 0.1013 0.1663 0.1663 0.2145 0.2145 0.2523 0.2523 0.2956 0.2956 0.3298 0.3298 1.0358 1.0358 1.3920 1.3920 1.5164 1.5164 2.9232 2.9232 5.5277 5.5277 5.6351 5.6351 5.9520 5.9520 6.1294 6.1294 7.1409 7.1409 7.4201 7.4201 7.4574 7.4574 8.1094 8.1094 9.1531 9.1531 9.8850 9.8850 10.0631 10.0631 10.9322 10.9322 11.1554 11.1554 11.1975 11.1975 11.4784 11.4784 11.5052 11.5052 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 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 8.8920 ev ! total energy = -562.01207202 Ry Harris-Foulkes estimate = -562.01207202 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.43188115 Ry hartree contribution = 132.78572413 Ry xc contribution = -125.12348995 Ry ewald contribution = -391.24228015 Ry smearing contrib. (-TS) = -0.00014490 Ry convergence has been achieved in 10 iterations Writing output data file CaCdGe.save init_run : 6.00s CPU 6.79s WALL ( 1 calls) electrons : 154.06s CPU 164.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 4.37s WALL ( 1 calls) potinit : 0.17s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 130.31s CPU 137.28s WALL ( 11 calls) sum_band : 20.04s CPU 21.90s WALL ( 11 calls) v_of_rho : 0.43s CPU 0.45s WALL ( 11 calls) v_h : 0.03s CPU 0.04s WALL ( 11 calls) v_xc : 0.40s CPU 0.41s WALL ( 11 calls) newd : 2.71s CPU 3.01s WALL ( 11 calls) mix_rho : 0.24s CPU 0.24s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 368 calls) cegterg : 127.61s CPU 134.51s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.42s WALL ( 176 calls) addusdens : 2.14s CPU 2.57s WALL ( 11 calls) Called by *egterg: h_psi : 82.59s CPU 87.63s WALL ( 1103 calls) s_psi : 3.64s CPU 3.74s WALL ( 1103 calls) g_psi : 0.06s CPU 0.05s WALL ( 911 calls) cdiaghg : 31.57s CPU 32.49s WALL ( 1071 calls) cegterg:over : 5.63s CPU 6.10s WALL ( 911 calls) cegterg:upda : 1.23s CPU 1.52s WALL ( 911 calls) cegterg:last : 0.52s CPU 0.57s WALL ( 183 calls) Called by h_psi: h_psi:vloc : 75.94s CPU 79.96s WALL ( 1103 calls) h_psi:vnl : 6.62s CPU 7.62s WALL ( 1103 calls) add_vuspsi : 3.20s CPU 3.49s WALL ( 1103 calls) General routines calbec : 4.46s CPU 5.36s WALL ( 1279 calls) fft : 1.37s CPU 1.45s WALL ( 335 calls) ffts : 0.15s CPU 0.15s WALL ( 88 calls) fftw : 89.90s CPU 91.17s WALL ( 232956 calls) interpolate : 0.45s CPU 0.45s WALL ( 88 calls) Parallel routines fft_scatter : 88.04s CPU 75.81s WALL ( 233379 calls) PWSCF : 2m47.92s CPU 3m13.69s WALL This run was terminated on: 20:30:37 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=