Program PWSCF v.5.1.1 starts on 14Nov2015 at 12:37:37 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 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 72 48 14 2058 1128 172 Max 73 49 15 2061 1143 175 Sum 3481 2347 673 98839 54533 8323 bravais-lattice index = 14 lattice parameter (alat) = 13.6079 a.u. unit-cell volume = 1291.8976 (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 = 274.0000 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)= 13.607917 celldm(2)= 1.000000 celldm(3)= 0.592001 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 0.592001 ) 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 1.689186 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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 Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ag 11.00 107.86820 Ag( 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: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 0.2815310), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5630620), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8445930), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2815310), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5630620), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8445930), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2815310), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5630620), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8445930), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2815310), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5630620), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8445930), 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: 98839 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 54533 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 298, 94) NL pseudopotentials 0.56 Mb ( 149, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2061) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 298, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.71 Mb ( 246, 2, 94) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 77.98356, renormalised to 78.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 43.4 secs per-process dynamical memory: 59.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 6.5 total cpu time spent up to now is 98.4 secs total energy = -539.98508122 Ry Harris-Foulkes estimate = -540.03492306 Ry estimated scf accuracy < 0.14338839 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 2.2 total cpu time spent up to now is 111.7 secs total energy = -540.00444288 Ry Harris-Foulkes estimate = -540.00647939 Ry estimated scf accuracy < 0.02311343 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 2.5 total cpu time spent up to now is 123.0 secs total energy = -540.00613632 Ry Harris-Foulkes estimate = -540.00590572 Ry estimated scf accuracy < 0.00849864 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 4.9 total cpu time spent up to now is 139.4 secs total energy = -540.00722894 Ry Harris-Foulkes estimate = -540.00733227 Ry estimated scf accuracy < 0.00099922 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 5.6 total cpu time spent up to now is 166.8 secs total energy = -540.00760254 Ry Harris-Foulkes estimate = -540.00760593 Ry estimated scf accuracy < 0.00015678 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 2.6 total cpu time spent up to now is 180.3 secs total energy = -540.00760952 Ry Harris-Foulkes estimate = -540.00761487 Ry estimated scf accuracy < 0.00002550 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-08, avg # of iterations = 4.9 total cpu time spent up to now is 201.8 secs total energy = -540.00762007 Ry Harris-Foulkes estimate = -540.00762306 Ry estimated scf accuracy < 0.00000746 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 217.2 secs total energy = -540.00762110 Ry Harris-Foulkes estimate = -540.00762116 Ry estimated scf accuracy < 0.00000094 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 4.8 total cpu time spent up to now is 241.1 secs total energy = -540.00762137 Ry Harris-Foulkes estimate = -540.00762181 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 2.7 total cpu time spent up to now is 255.5 secs total energy = -540.00762142 Ry Harris-Foulkes estimate = -540.00762146 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 5.0 total cpu time spent up to now is 277.3 secs total energy = -540.00762152 Ry Harris-Foulkes estimate = -540.00762152 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 1.1 total cpu time spent up to now is 288.8 secs total energy = -540.00762151 Ry Harris-Foulkes estimate = -540.00762152 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 4.2 total cpu time spent up to now is 304.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6779 PWs) bands (ev): -31.3574 -31.3574 -31.3441 -31.3441 -31.3441 -31.3441 -12.6767 -12.6767 -12.6670 -12.6670 -12.6171 -12.6171 -12.3281 -12.3281 -12.3191 -12.3191 -12.2664 -12.2664 -12.2500 -12.2500 -12.2375 -12.2375 -12.2120 -12.2120 -1.8009 -1.8009 -1.0927 -1.0927 -0.7066 -0.7066 3.8277 3.8277 4.0244 4.0244 4.1782 4.1782 4.2970 4.2970 4.3322 4.3322 4.4230 4.4230 4.6968 4.6968 4.7208 4.7208 4.7944 4.7944 4.9741 4.9741 5.0496 5.0496 5.0516 5.0516 5.2034 5.2034 5.2201 5.2201 5.5720 5.5720 5.6310 5.6310 5.9222 5.9222 6.4933 6.4933 6.5217 6.5217 8.0443 8.0443 8.2568 8.2568 9.0957 9.0957 9.2709 9.2709 9.3813 9.3813 10.0727 10.0727 10.6156 10.6156 11.4392 11.4392 11.4818 11.4818 11.7676 11.7676 11.7740 11.7740 12.6103 12.6103 13.1080 13.1081 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 0.2815 ( 6809 PWs) bands (ev): -31.3569 -31.3569 -31.3437 -31.3437 -31.3437 -31.3437 -12.6769 -12.6769 -12.6686 -12.6676 -12.6218 -12.6218 -12.3271 -12.3271 -12.3193 -12.3193 -12.2733 -12.2720 -12.2561 -12.2561 -12.2447 -12.2447 -12.2123 -12.2120 -1.6721 -1.6721 -1.0434 -1.0434 -0.7153 -0.7153 3.8025 3.8025 4.0541 4.0689 4.2105 4.2105 4.2562 4.3211 4.3211 4.4708 4.4856 4.4856 4.6463 4.6463 4.6478 4.7729 4.7729 4.9439 4.9790 5.0193 5.0302 5.0302 5.0445 5.0445 5.2161 5.2161 5.2203 5.2234 5.6104 5.6104 5.6848 5.6861 5.9183 5.9183 6.6998 6.7060 6.7060 6.7352 7.0815 7.0815 8.0112 8.0112 8.2320 8.2320 9.0088 9.0088 9.0865 9.1262 10.3509 10.3509 11.2626 11.2626 11.2645 11.2754 11.5495 11.5495 11.9322 11.9322 11.9713 11.9742 12.6416 12.6416 12.6766 12.6852 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 0.5631 ( 6810 PWs) bands (ev): -31.3559 -31.3559 -31.3429 -31.3429 -31.3429 -31.3429 -12.6778 -12.6778 -12.6713 -12.6703 -12.6319 -12.6319 -12.3257 -12.3257 -12.3209 -12.3209 -12.2861 -12.2848 -12.2671 -12.2671 -12.2565 -12.2565 -12.2119 -12.2116 -1.3698 -1.3698 -0.9626 -0.9626 -0.7328 -0.7328 3.7453 3.7453 4.1084 4.1297 4.2092 4.2554 4.2554 4.3226 4.3987 4.3987 4.4723 4.4723 4.6790 4.6790 4.8071 4.8071 4.8719 4.9372 5.0259 5.0259 5.0697 5.0697 5.1042 5.1218 5.2064 5.2508 5.2508 5.2697 5.8226 5.8226 5.8489 5.8489 5.9196 5.9294 5.9924 5.9924 7.0231 7.0231 7.1835 7.1898 7.1930 7.1930 7.6160 7.6160 8.2402 8.2402 8.2700 8.3494 11.1902 11.1902 11.2194 11.2335 11.2481 11.2481 11.6405 11.6405 11.6756 11.6965 12.4350 12.4350 12.4411 12.4441 12.5593 12.5593 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 0.0000-0.8446 ( 6882 PWs) bands (ev): -31.3555 -31.3555 -31.3425 -31.3425 -31.3425 -31.3425 -12.6786 -12.6786 -12.6724 -12.6724 -12.6374 -12.6374 -12.3256 -12.3256 -12.3227 -12.3227 -12.2919 -12.2919 -12.2719 -12.2719 -12.2612 -12.2612 -12.2114 -12.2114 -1.1631 -1.1631 -0.9619 -0.9619 -0.7417 -0.7417 3.7188 3.7188 4.1390 4.1390 4.2174 4.2174 4.2734 4.2734 4.4221 4.4221 4.4907 4.4907 4.6960 4.6960 4.7426 4.7426 4.9273 4.9273 5.0199 5.0199 5.1023 5.1023 5.1545 5.1545 5.2334 5.2334 5.2777 5.2777 5.5022 5.5022 5.9465 5.9465 6.1797 6.1797 6.2438 6.2438 6.5223 6.5223 7.4269 7.4269 7.4906 7.4906 7.5442 7.5442 7.6438 7.6438 7.6442 7.6442 11.2398 11.2398 11.2490 11.2490 11.3637 11.3637 11.4029 11.4029 12.2104 12.2104 12.3861 12.3861 12.3888 12.3888 12.5500 12.5500 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 ( 6811 PWs) bands (ev): -31.3557 -31.3557 -31.3458 -31.3458 -31.3442 -31.3442 -12.6728 -12.6718 -12.6629 -12.6616 -12.6235 -12.6232 -12.3240 -12.3227 -12.3128 -12.3102 -12.2674 -12.2660 -12.2544 -12.2544 -12.2406 -12.2385 -12.2230 -12.2209 -1.6804 -1.6804 -1.1241 -1.1240 -0.8008 -0.8007 3.8444 3.8456 4.0100 4.0246 4.1697 4.1898 4.2270 4.2626 4.2885 4.3093 4.3980 4.4290 4.4472 4.4849 4.6353 4.7098 4.7421 4.8061 4.8384 4.8692 5.0182 5.0272 5.0947 5.0998 5.1228 5.1311 5.2442 5.2908 5.3523 5.4063 5.5252 5.5654 6.0863 6.1236 7.1027 7.1076 7.4234 7.4597 7.9836 8.0223 8.1476 8.1491 8.2535 8.2552 9.0687 9.1045 9.5532 9.5557 10.4253 10.4469 10.6815 10.6957 11.1837 11.1869 11.5727 11.5753 12.0983 12.1003 12.4047 12.4062 12.4814 12.4826 12.5965 12.6050 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 0.2815 ( 6810 PWs) bands (ev): -31.3552 -31.3552 -31.3454 -31.3454 -31.3438 -31.3438 -12.6734 -12.6724 -12.6643 -12.6628 -12.6275 -12.6272 -12.3239 -12.3215 -12.3133 -12.3094 -12.2728 -12.2713 -12.2616 -12.2615 -12.2470 -12.2445 -12.2237 -12.2217 -1.5679 -1.5678 -1.0680 -1.0677 -0.7922 -0.7920 3.7642 3.7817 4.0660 4.0714 4.1972 4.2356 4.2669 4.2866 4.3299 4.4043 4.4620 4.4733 4.4882 4.5236 4.6172 4.6915 4.7832 4.8047 4.8992 4.9450 4.9986 5.0142 5.0727 5.0894 5.1031 5.1392 5.2342 5.2710 5.3751 5.4299 5.5881 5.6211 6.1187 6.1507 7.0611 7.0706 7.3285 7.3499 7.5418 7.5884 7.7668 7.8099 7.9232 7.9340 8.8113 8.8466 8.9292 8.9801 10.6334 10.6434 11.1745 11.1828 11.5212 11.5366 11.6492 11.6582 11.8049 11.8132 12.0996 12.1453 12.5750 12.6228 12.8152 12.8223 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 0.5631 ( 6801 PWs) bands (ev): -31.3542 -31.3542 -31.3446 -31.3445 -31.3429 -31.3429 -12.6749 -12.6739 -12.6673 -12.6659 -12.6361 -12.6359 -12.3246 -12.3204 -12.3153 -12.3090 -12.2840 -12.2831 -12.2747 -12.2745 -12.2576 -12.2540 -12.2238 -12.2219 -1.3120 -1.3118 -0.9619 -0.9617 -0.7757 -0.7755 3.6458 3.6550 4.1366 4.1479 4.1983 4.2518 4.2959 4.3560 4.3776 4.3851 4.4829 4.5109 4.5973 4.6394 4.7463 4.7824 4.8214 4.8805 4.9547 4.9963 5.0439 5.0745 5.0772 5.1170 5.1788 5.2128 5.2499 5.2602 5.4414 5.4909 5.8403 5.8646 5.8845 5.9077 6.4594 6.5256 6.8105 6.8351 7.3628 7.3842 7.5323 7.5717 7.7917 7.8013 8.2616 8.2998 8.3434 8.4007 10.5857 10.5886 11.2336 11.2408 11.4545 11.4718 11.6398 11.6604 11.7944 11.8107 12.3390 12.3510 12.7771 12.7847 12.9345 12.9525 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 0.2887-0.8446 ( 6824 PWs) bands (ev): -31.3538 -31.3538 -31.3441 -31.3441 -31.3425 -31.3425 -12.6759 -12.6750 -12.6689 -12.6678 -12.6409 -12.6407 -12.3257 -12.3210 -12.3166 -12.3097 -12.2897 -12.2894 -12.2803 -12.2799 -12.2618 -12.2576 -12.2234 -12.2217 -1.1548 -1.1548 -0.9234 -0.9233 -0.7677 -0.7676 3.5964 3.5969 4.1611 4.1787 4.1937 4.2101 4.2760 4.3440 4.3745 4.3823 4.5463 4.5787 4.6481 4.6707 4.7483 4.7485 4.8137 4.8811 5.0193 5.0229 5.0749 5.1038 5.1295 5.1789 5.2535 5.2990 5.3279 5.3403 5.3526 5.3985 5.5459 5.6119 6.2561 6.2814 6.3843 6.3925 6.7027 6.7733 6.9978 7.0214 7.5340 7.5745 7.6906 7.7186 7.9321 7.9354 8.0873 8.1100 10.7485 10.7543 11.2144 11.2198 11.2942 11.3020 11.5300 11.5468 11.9547 11.9660 12.4403 12.4487 12.4648 12.4902 13.2688 13.2708 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 ( 6836 PWs) bands (ev): -31.3529 -31.3529 -31.3486 -31.3486 -31.3442 -31.3442 -12.6698 -12.6698 -12.6500 -12.6500 -12.6352 -12.6352 -12.3206 -12.3206 -12.2925 -12.2925 -12.2785 -12.2785 -12.2546 -12.2546 -12.2462 -12.2462 -12.2295 -12.2295 -1.5015 -1.5015 -1.1894 -1.1894 -0.9205 -0.9205 3.8525 3.8525 4.0129 4.0129 4.0357 4.0357 4.1055 4.1055 4.2897 4.2897 4.3460 4.3460 4.5752 4.5752 4.6815 4.6815 4.8020 4.8020 4.8374 4.8374 4.9532 4.9532 5.0710 5.0710 5.1426 5.1426 5.2184 5.2184 5.2868 5.2868 5.4525 5.4525 6.5525 6.5525 7.1217 7.1217 7.9668 7.9668 8.1650 8.1650 8.4352 8.4352 8.4491 8.4491 8.6505 8.6505 9.0631 9.0631 10.2709 10.2709 10.9540 10.9540 11.2096 11.2096 11.3962 11.3962 12.4102 12.4102 12.4240 12.4240 12.5891 12.5891 12.7333 12.7333 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 0.2815 ( 6812 PWs) bands (ev): -31.3524 -31.3524 -31.3481 -31.3481 -31.3438 -31.3438 -12.6708 -12.6705 -12.6526 -12.6513 -12.6385 -12.6377 -12.3205 -12.3194 -12.2941 -12.2914 -12.2825 -12.2809 -12.2620 -12.2620 -12.2517 -12.2515 -12.2325 -12.2320 -1.4208 -1.4206 -1.1131 -1.1125 -0.8923 -0.8916 3.6972 3.7335 4.0496 4.0516 4.1307 4.1351 4.2268 4.2329 4.2578 4.3984 4.4165 4.4636 4.5111 4.6014 4.6756 4.7751 4.7811 4.8164 4.8428 4.9066 4.9239 4.9672 5.0570 5.0703 5.1233 5.1351 5.2044 5.2136 5.2772 5.2871 5.4710 5.4812 6.5090 6.5392 7.0520 7.0926 7.5792 7.5908 7.7444 7.7973 8.0622 8.1414 8.2223 8.2448 8.4708 8.4962 8.5991 8.6104 10.7881 10.8126 11.2516 11.2714 11.4673 11.4693 11.5622 11.5922 12.0887 12.1208 12.4010 12.4030 12.5414 12.5562 12.9230 12.9498 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 0.5631 ( 6788 PWs) bands (ev): -31.3515 -31.3515 -31.3472 -31.3472 -31.3429 -31.3429 -12.6729 -12.6725 -12.6570 -12.6557 -12.6450 -12.6441 -12.3203 -12.3190 -12.2990 -12.2949 -12.2895 -12.2873 -12.2759 -12.2749 -12.2600 -12.2598 -12.2354 -12.2350 -1.2447 -1.2444 -0.9512 -0.9506 -0.8376 -0.8367 3.5336 3.5499 4.1393 4.1452 4.1711 4.1742 4.2375 4.3392 4.4207 4.4833 4.4888 4.5077 4.6686 4.6988 4.7469 4.7824 4.8216 4.8748 4.8866 4.9208 4.9812 5.0753 5.1159 5.1245 5.1694 5.1840 5.1999 5.2325 5.2790 5.3023 5.7083 5.7121 5.9592 6.0133 6.5799 6.6267 7.0033 7.0077 7.5591 7.6002 7.6857 7.7054 7.9692 8.0152 8.0911 8.1282 8.4146 8.4383 10.8449 10.8739 11.2177 11.2195 11.2323 11.2488 11.7572 11.7608 12.0847 12.1064 12.2794 12.2829 12.3122 12.3163 12.8835 12.9068 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 = 0.0000-0.5774-0.8446 ( 6788 PWs) bands (ev): -31.3511 -31.3511 -31.3468 -31.3468 -31.3425 -31.3425 -12.6739 -12.6739 -12.6588 -12.6588 -12.6481 -12.6481 -12.3203 -12.3203 -12.3014 -12.3014 -12.2918 -12.2918 -12.2805 -12.2805 -12.2625 -12.2625 -12.2358 -12.2358 -1.1465 -1.1465 -0.8649 -0.8649 -0.8125 -0.8125 3.4695 3.4695 4.1601 4.1601 4.1925 4.1925 4.2428 4.2428 4.4537 4.4537 4.6024 4.6024 4.7004 4.7004 4.7655 4.7655 4.8863 4.8863 5.0033 5.0033 5.0715 5.0715 5.1623 5.1623 5.2026 5.2026 5.2796 5.2796 5.3796 5.3796 5.4547 5.4547 6.2036 6.2036 6.2444 6.2444 6.7319 6.7319 7.5916 7.5916 7.6446 7.6446 7.7638 7.7638 7.8504 7.8504 8.2750 8.2750 10.8017 10.8017 10.9726 10.9726 11.0942 11.0942 11.9031 11.9031 12.2685 12.2685 12.4799 12.4799 12.5165 12.5165 12.5562 12.5562 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 ( 6829 PWs) bands (ev): -31.3529 -31.3529 -31.3485 -31.3485 -31.3442 -31.3442 -12.6685 -12.6685 -12.6522 -12.6522 -12.6344 -12.6344 -12.3196 -12.3196 -12.2970 -12.2970 -12.2753 -12.2753 -12.2543 -12.2543 -12.2435 -12.2435 -12.2319 -12.2319 -1.5176 -1.5176 -1.1410 -1.1410 -0.9533 -0.9533 3.8567 3.8567 3.9524 3.9524 4.0404 4.0404 4.1463 4.1463 4.3172 4.3172 4.3839 4.3839 4.4122 4.4122 4.7136 4.7136 4.7785 4.7785 4.8426 4.8426 4.9865 4.9865 5.0683 5.0683 5.1372 5.1372 5.2450 5.2450 5.2908 5.2908 5.9323 5.9323 6.0558 6.0558 6.9000 6.9000 8.1847 8.1847 8.2627 8.2627 8.3154 8.3154 8.4432 8.4432 8.8922 8.8922 9.0890 9.0890 10.2647 10.2647 10.7272 10.7272 11.0332 11.0332 11.6845 11.6845 12.0899 12.0899 12.3066 12.3066 12.6773 12.6773 12.9660 12.9660 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 0.2815 ( 6808 PWs) bands (ev): -31.3525 -31.3525 -31.3481 -31.3481 -31.3438 -31.3438 -12.6695 -12.6693 -12.6542 -12.6535 -12.6376 -12.6372 -12.3195 -12.3181 -12.2981 -12.2980 -12.2785 -12.2782 -12.2617 -12.2616 -12.2489 -12.2486 -12.2346 -12.2346 -1.4325 -1.4323 -1.0760 -1.0758 -0.9174 -0.9170 3.7015 3.7181 4.0541 4.0568 4.1107 4.1778 4.1882 4.2250 4.3436 4.3751 4.4114 4.4296 4.4707 4.4776 4.6542 4.7512 4.7583 4.8189 4.8570 4.9194 4.9572 4.9610 5.0479 5.0520 5.1233 5.1374 5.2318 5.2434 5.2706 5.2743 6.0042 6.0133 6.0953 6.0972 6.8420 6.8435 7.5255 7.5396 7.8173 7.8242 8.1869 8.1962 8.2701 8.2889 8.4394 8.4496 8.8161 8.8331 10.8658 10.8785 11.0009 11.0532 11.1129 11.1298 12.0238 12.0463 12.1786 12.1871 12.4285 12.4332 12.5604 12.5761 12.8994 12.9038 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 0.5631 ( 6807 PWs) bands (ev): -31.3515 -31.3515 -31.3472 -31.3472 -31.3430 -31.3430 -12.6718 -12.6716 -12.6583 -12.6576 -12.6442 -12.6437 -12.3192 -12.3175 -12.3024 -12.3021 -12.2864 -12.2859 -12.2751 -12.2748 -12.2567 -12.2564 -12.2374 -12.2374 -1.2479 -1.2477 -0.9405 -0.9403 -0.8441 -0.8437 3.5377 3.5446 4.1369 4.1567 4.1665 4.2166 4.3062 4.3160 4.3995 4.4291 4.4480 4.4971 4.5934 4.6131 4.7733 4.7920 4.8344 4.8347 4.9208 4.9397 4.9818 5.0429 5.0485 5.1379 5.1890 5.1900 5.2297 5.2441 5.2650 5.2696 5.8827 5.8894 6.2368 6.2560 6.5213 6.5385 6.8157 6.8193 7.1624 7.1631 7.7310 7.7553 8.0347 8.0632 8.1499 8.1798 8.6148 8.6255 10.8552 10.8946 11.2089 11.2279 11.2312 11.2417 11.8987 11.9094 11.9674 11.9716 12.4101 12.4140 12.6285 12.6461 12.8964 12.9094 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 0.4330-0.8446 ( 6792 PWs) bands (ev): -31.3511 -31.3511 -31.3468 -31.3468 -31.3425 -31.3425 -12.6730 -12.6730 -12.6602 -12.6602 -12.6476 -12.6476 -12.3189 -12.3189 -12.3055 -12.3055 -12.2909 -12.2909 -12.2802 -12.2802 -12.2590 -12.2590 -12.2378 -12.2378 -1.1465 -1.1465 -0.8703 -0.8703 -0.8067 -0.8067 3.4668 3.4668 4.1705 4.1705 4.2047 4.2047 4.2834 4.2834 4.4262 4.4262 4.5257 4.5257 4.6875 4.6875 4.7893 4.7893 4.8278 4.8278 4.9705 4.9705 5.1136 5.1136 5.1468 5.1468 5.2443 5.2443 5.3191 5.3191 5.3783 5.3783 5.4252 5.4252 6.3017 6.3017 6.6060 6.6060 6.7255 6.7255 6.8956 6.8956 7.6820 7.6820 7.7361 7.7361 7.8150 7.8150 8.5833 8.5833 10.8144 10.8144 10.9746 10.9746 11.3244 11.3244 11.8763 11.8763 12.2100 12.2100 12.3403 12.3403 12.4998 12.4998 12.8550 12.8550 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 9.8236 ev ! total energy = -540.00762152 Ry Harris-Foulkes estimate = -540.00762152 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -122.50929328 Ry hartree contribution = 110.20016162 Ry xc contribution = -138.27985619 Ry ewald contribution = -389.41863367 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CaAgAs.save init_run : 11.03s CPU 19.57s WALL ( 1 calls) electrons : 255.76s CPU 261.20s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 5.22s WALL ( 1 calls) potinit : 0.62s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 223.51s CPU 227.15s WALL ( 14 calls) sum_band : 24.04s CPU 24.34s WALL ( 14 calls) v_of_rho : 0.45s CPU 1.02s WALL ( 14 calls) v_h : 0.06s CPU 0.09s WALL ( 14 calls) v_xc : 0.38s CPU 0.64s WALL ( 14 calls) newd : 7.97s CPU 8.14s WALL ( 14 calls) mix_rho : 0.48s CPU 1.23s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.34s WALL ( 464 calls) cegterg : 217.27s CPU 220.68s WALL ( 224 calls) Called by sum_band: sum_band:bec : 3.13s CPU 3.15s WALL ( 224 calls) addusdens : 3.03s CPU 3.04s WALL ( 14 calls) Called by *egterg: h_psi : 87.68s CPU 89.30s WALL ( 1172 calls) s_psi : 13.64s CPU 13.88s WALL ( 1172 calls) g_psi : 0.18s CPU 0.18s WALL ( 932 calls) cdiaghg : 84.55s CPU 85.35s WALL ( 1140 calls) cegterg:over : 15.06s CPU 14.90s WALL ( 932 calls) cegterg:upda : 4.95s CPU 5.14s WALL ( 932 calls) cegterg:last : 2.10s CPU 2.13s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 62.46s CPU 63.14s WALL ( 1172 calls) h_psi:vnl : 25.09s CPU 25.95s WALL ( 1172 calls) add_vuspsi : 10.45s CPU 10.86s WALL ( 1172 calls) General routines calbec : 19.75s CPU 20.17s WALL ( 1396 calls) fft : 0.94s CPU 2.00s WALL ( 428 calls) ffts : 0.05s CPU 0.05s WALL ( 112 calls) fftw : 70.55s CPU 71.19s WALL ( 276776 calls) interpolate : 0.19s CPU 0.20s WALL ( 112 calls) Parallel routines fft_scatter : 44.36s CPU 44.68s WALL ( 277316 calls) PWSCF : 4m37.08s CPU 5m14.38s WALL This run was terminated on: 12:42:50 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=