Program PWSCF v.5.1.1 starts on 3Nov2015 at 22: 6:36 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 2064 1131 174 Max 73 49 15 2067 1149 177 Sum 3493 2347 673 99127 54665 8359 bravais-lattice index = 14 lattice parameter (alat) = 13.6136 a.u. unit-cell volume = 1295.0974 (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)= 13.613586 celldm(2)= 1.000000 celldm(3)= 0.592726 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 0.592726 ) 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 1.687119 ) 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 0.2811866), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5623731), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8435597), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2811866), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5623731), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8435597), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2811866), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5623731), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8435597), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2811866), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5623731), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8435597), 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: 99127 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 54665 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 304, 94) NL pseudopotentials 0.57 Mb ( 152, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2067) G-vector shells 0.01 Mb ( 944) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 304, 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 45.8 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 6.5 total cpu time spent up to now is 99.0 secs total energy = -539.98581555 Ry Harris-Foulkes estimate = -540.03489587 Ry estimated scf accuracy < 0.14197391 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 2.2 total cpu time spent up to now is 115.5 secs total energy = -540.00481363 Ry Harris-Foulkes estimate = -540.00681195 Ry estimated scf accuracy < 0.02303925 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.5 total cpu time spent up to now is 127.3 secs total energy = -540.00649614 Ry Harris-Foulkes estimate = -540.00625566 Ry estimated scf accuracy < 0.00846494 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 4.6 total cpu time spent up to now is 142.5 secs total energy = -540.00758406 Ry Harris-Foulkes estimate = -540.00771213 Ry estimated scf accuracy < 0.00102022 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 5.8 total cpu time spent up to now is 166.2 secs total energy = -540.00796007 Ry Harris-Foulkes estimate = -540.00796656 Ry estimated scf accuracy < 0.00017942 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.6 total cpu time spent up to now is 177.3 secs total energy = -540.00796744 Ry Harris-Foulkes estimate = -540.00797418 Ry estimated scf accuracy < 0.00002786 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 4.9 total cpu time spent up to now is 197.7 secs total energy = -540.00797960 Ry Harris-Foulkes estimate = -540.00798395 Ry estimated scf accuracy < 0.00001031 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 212.5 secs total energy = -540.00798080 Ry Harris-Foulkes estimate = -540.00798102 Ry estimated scf accuracy < 0.00000113 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 4.9 total cpu time spent up to now is 235.2 secs total energy = -540.00798114 Ry Harris-Foulkes estimate = -540.00798198 Ry estimated scf accuracy < 0.00000161 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 4.4 total cpu time spent up to now is 250.8 secs total energy = -540.00798139 Ry Harris-Foulkes estimate = -540.00798140 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 4.8 total cpu time spent up to now is 274.4 secs total energy = -540.00798142 Ry Harris-Foulkes estimate = -540.00798142 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 4.7 total cpu time spent up to now is 289.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6815 PWs) bands (ev): -31.3978 -31.3978 -31.3847 -31.3847 -31.3847 -31.3847 -12.7161 -12.7161 -12.7065 -12.7065 -12.6569 -12.6569 -12.3674 -12.3674 -12.3584 -12.3584 -12.3059 -12.3059 -12.2896 -12.2896 -12.2774 -12.2774 -12.2521 -12.2521 -1.8200 -1.8200 -1.1150 -1.1150 -0.7331 -0.7331 3.8081 3.8081 4.0038 4.0038 4.1579 4.1579 4.2757 4.2757 4.3109 4.3109 4.4022 4.4022 4.6743 4.6743 4.6967 4.6967 4.7722 4.7722 4.9514 4.9514 5.0259 5.0259 5.0282 5.0282 5.1797 5.1797 5.1965 5.1965 5.5483 5.5483 5.6074 5.6074 5.8961 5.8961 6.4699 6.4699 6.4983 6.4983 8.0067 8.0067 8.2235 8.2235 9.0571 9.0571 9.2403 9.2403 9.3510 9.3510 10.0335 10.0335 10.5775 10.5775 11.4087 11.4087 11.4511 11.4511 11.7303 11.7303 11.7367 11.7367 12.5725 12.5725 13.0654 13.0654 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 0.2812 ( 6833 PWs) bands (ev): -31.3974 -31.3974 -31.3843 -31.3843 -31.3843 -31.3843 -12.7163 -12.7163 -12.7081 -12.7071 -12.6615 -12.6615 -12.3664 -12.3664 -12.3586 -12.3586 -12.3127 -12.3114 -12.2956 -12.2956 -12.2844 -12.2844 -12.2524 -12.2521 -1.6919 -1.6919 -1.0665 -1.0665 -0.7415 -0.7415 3.7836 3.7836 4.0329 4.0477 4.1896 4.1896 4.2351 4.2993 4.2993 4.4479 4.4649 4.4649 4.6233 4.6233 4.6277 4.7494 4.7494 4.9214 4.9563 4.9964 5.0070 5.0070 5.0209 5.0209 5.1924 5.1924 5.1966 5.1999 5.5869 5.5869 5.6613 5.6625 5.8922 5.8922 6.6754 6.6814 6.6814 6.7106 7.0482 7.0482 7.9796 7.9796 8.1944 8.1944 8.9777 8.9777 9.0556 9.0952 10.3185 10.3185 11.2298 11.2298 11.2318 11.2426 11.5093 11.5093 11.8979 11.8979 11.9369 11.9400 12.6085 12.6085 12.6434 12.6520 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 0.5624 ( 6846 PWs) bands (ev): -31.3964 -31.3964 -31.3835 -31.3835 -31.3835 -31.3835 -12.7172 -12.7172 -12.7107 -12.7097 -12.6713 -12.6713 -12.3651 -12.3651 -12.3602 -12.3602 -12.3252 -12.3239 -12.3064 -12.3064 -12.2961 -12.2961 -12.2520 -12.2518 -1.3911 -1.3911 -0.9879 -0.9879 -0.7587 -0.7587 3.7281 3.7281 4.0867 4.1078 4.1886 4.2337 4.2337 4.3014 4.3755 4.3755 4.4519 4.4519 4.6557 4.6557 4.7834 4.7834 4.8496 4.9146 5.0024 5.0024 5.0461 5.0461 5.0806 5.0987 5.1833 5.2269 5.2269 5.2459 5.7959 5.7959 5.8245 5.8245 5.8956 5.9052 5.9658 5.9658 6.9916 6.9916 7.1568 7.1630 7.1656 7.1656 7.5868 7.5868 8.2104 8.2104 8.2403 8.3195 11.1562 11.1562 11.1853 11.1990 11.2140 11.2140 11.6096 11.6096 11.6449 11.6656 12.4004 12.4004 12.4065 12.4095 12.5193 12.5193 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 0.0000-0.8436 ( 6882 PWs) bands (ev): -31.3959 -31.3959 -31.3831 -31.3831 -31.3831 -31.3831 -12.7179 -12.7179 -12.7117 -12.7117 -12.6767 -12.6767 -12.3649 -12.3649 -12.3618 -12.3618 -12.3308 -12.3308 -12.3110 -12.3110 -12.3008 -12.3008 -12.2516 -12.2516 -1.1839 -1.1839 -0.9896 -0.9896 -0.7675 -0.7675 3.7027 3.7027 4.1171 4.1171 4.1969 4.1969 4.2514 4.2514 4.4024 4.4024 4.4659 4.4659 4.6723 4.6723 4.7194 4.7194 4.9048 4.9048 4.9965 4.9965 5.0783 5.0783 5.1314 5.1314 5.2092 5.2092 5.2537 5.2537 5.4780 5.4780 5.9205 5.9205 6.1537 6.1537 6.2177 6.2177 6.4928 6.4928 7.3988 7.3988 7.4626 7.4626 7.5165 7.5165 7.6161 7.6161 7.6166 7.6166 11.2032 11.2032 11.2123 11.2123 11.3352 11.3352 11.3744 11.3744 12.1744 12.1744 12.3513 12.3513 12.3540 12.3540 12.5117 12.5117 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 ( 6819 PWs) bands (ev): -31.3961 -31.3961 -31.3863 -31.3863 -31.3847 -31.3847 -12.7122 -12.7113 -12.7023 -12.7011 -12.6632 -12.6629 -12.3633 -12.3621 -12.3521 -12.3495 -12.3068 -12.3054 -12.2939 -12.2939 -12.2803 -12.2783 -12.2630 -12.2609 -1.6996 -1.6995 -1.1468 -1.1467 -0.8268 -0.8266 3.8248 3.8261 3.9897 4.0044 4.1490 4.1695 4.2063 4.2421 4.2679 4.2879 4.3772 4.4074 4.4250 4.4628 4.6130 4.6874 4.7186 4.7835 4.8150 4.8466 4.9946 5.0038 5.0711 5.0764 5.0990 5.1074 5.2204 5.2668 5.3286 5.3823 5.5017 5.5417 6.0609 6.0980 7.0783 7.0830 7.3972 7.4335 7.9525 7.9914 8.1112 8.1126 8.2197 8.2212 9.0389 9.0747 9.5159 9.5184 10.3898 10.4120 10.6454 10.6590 11.1500 11.1535 11.5405 11.5429 12.0605 12.0624 12.3694 12.3703 12.4422 12.4434 12.5582 12.5670 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 0.2812 ( 6834 PWs) bands (ev): -31.3957 -31.3957 -31.3859 -31.3859 -31.3843 -31.3843 -12.7128 -12.7118 -12.7038 -12.7023 -12.6671 -12.6668 -12.3632 -12.3609 -12.3527 -12.3488 -12.3122 -12.3107 -12.3010 -12.3009 -12.2867 -12.2842 -12.2637 -12.2617 -1.5877 -1.5876 -1.0915 -1.0912 -0.8182 -0.8180 3.7455 3.7630 4.0451 4.0508 4.1762 4.2144 4.2452 4.2646 4.3086 4.3823 4.4410 4.4519 4.4659 4.5016 4.5955 4.6691 4.7599 4.7815 4.8763 4.9221 4.9755 4.9908 5.0493 5.0660 5.0795 5.1156 5.2106 5.2472 5.3511 5.4058 5.5643 5.5973 6.0930 6.1247 7.0325 7.0418 7.2999 7.3214 7.5128 7.5595 7.7352 7.7784 7.8919 7.9026 8.7809 8.8161 8.8985 8.9494 10.5983 10.6086 11.1403 11.1483 11.4874 11.5026 11.6154 11.6244 11.7700 11.7783 12.0641 12.1097 12.5383 12.5859 12.7772 12.7843 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 0.5624 ( 6813 PWs) bands (ev): -31.3947 -31.3947 -31.3851 -31.3851 -31.3835 -31.3835 -12.7143 -12.7133 -12.7067 -12.7053 -12.6756 -12.6753 -12.3638 -12.3597 -12.3545 -12.3483 -12.3231 -12.3222 -12.3139 -12.3137 -12.2972 -12.2936 -12.2638 -12.2620 -1.3329 -1.3327 -0.9875 -0.9873 -0.8017 -0.8015 3.6288 3.6381 4.1149 4.1264 4.1774 4.2306 4.2742 4.3342 4.3547 4.3625 4.4611 4.4891 4.5748 4.6169 4.7233 4.7592 4.7976 4.8578 4.9313 4.9729 5.0204 5.0514 5.0539 5.0936 5.1553 5.1889 5.2265 5.2365 5.4169 5.4660 5.8127 5.8396 5.8590 5.8800 6.4344 6.5004 6.7800 6.8046 7.3343 7.3555 7.5055 7.5446 7.7640 7.7734 8.2332 8.2712 8.3147 8.3716 10.5520 10.5550 11.2015 11.2086 11.4211 11.4383 11.6061 11.6265 11.7603 11.7765 12.3040 12.3161 12.7409 12.7485 12.8940 12.9121 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 0.2887-0.8436 ( 6846 PWs) bands (ev): -31.3943 -31.3943 -31.3847 -31.3847 -31.3831 -31.3831 -12.7153 -12.7144 -12.7083 -12.7072 -12.6802 -12.6800 -12.3649 -12.3603 -12.3558 -12.3489 -12.3287 -12.3284 -12.3195 -12.3190 -12.3013 -12.2972 -12.2635 -12.2618 -1.1756 -1.1756 -0.9510 -0.9509 -0.7937 -0.7936 3.5804 3.5809 4.1392 4.1572 4.1729 4.1891 4.2541 4.3225 4.3527 4.3599 4.5244 4.5565 4.6244 4.6475 4.7243 4.7248 4.7900 4.8580 4.9959 4.9999 5.0512 5.0799 5.1058 5.1548 5.2286 5.2749 5.3033 5.3156 5.3274 5.3733 5.5204 5.5868 6.2294 6.2546 6.3560 6.3642 6.6770 6.7475 6.9704 6.9941 7.5059 7.5467 7.6623 7.6905 7.9053 7.9089 8.0608 8.0837 10.7166 10.7224 11.1793 11.1848 11.2648 11.2725 11.4933 11.5102 11.9180 11.9292 12.4048 12.4127 12.4308 12.4567 13.2298 13.2318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6860 PWs) bands (ev): -31.3934 -31.3934 -31.3891 -31.3891 -31.3848 -31.3848 -12.7093 -12.7093 -12.6896 -12.6896 -12.6749 -12.6749 -12.3600 -12.3600 -12.3319 -12.3319 -12.3179 -12.3179 -12.2942 -12.2942 -12.2859 -12.2859 -12.2694 -12.2694 -1.5198 -1.5198 -1.2136 -1.2136 -0.9457 -0.9457 3.8329 3.8329 3.9927 3.9927 4.0159 4.0159 4.0842 4.0842 4.2684 4.2684 4.3258 4.3258 4.5526 4.5526 4.6585 4.6585 4.7794 4.7794 4.8140 4.8140 4.9301 4.9301 5.0475 5.0475 5.1187 5.1187 5.1950 5.1950 5.2630 5.2630 5.4286 5.4286 6.5249 6.5249 7.0942 7.0942 7.9415 7.9415 8.1308 8.1308 8.4002 8.4002 8.4194 8.4194 8.6221 8.6221 9.0267 9.0267 10.2381 10.2381 10.9206 10.9206 11.1776 11.1776 11.3598 11.3598 12.3677 12.3677 12.3851 12.3851 12.5521 12.5521 12.6937 12.6937 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 0.2812 ( 6824 PWs) bands (ev): -31.3929 -31.3929 -31.3886 -31.3886 -31.3843 -31.3843 -12.7103 -12.7099 -12.6921 -12.6908 -12.6781 -12.6773 -12.3598 -12.3588 -12.3335 -12.3309 -12.3218 -12.3203 -12.3014 -12.3014 -12.2913 -12.2911 -12.2724 -12.2719 -1.4397 -1.4395 -1.1380 -1.1374 -0.9178 -0.9170 3.6786 3.7150 4.0298 4.0310 4.1091 4.1141 4.2049 4.2109 4.2359 4.3769 4.3963 4.4417 4.4904 4.5784 4.6523 4.7523 4.7585 4.7931 4.8191 4.8840 4.9010 4.9444 5.0337 5.0472 5.0996 5.1115 5.1810 5.1901 5.2536 5.2635 5.4472 5.4573 6.4794 6.5098 7.0235 7.0639 7.5483 7.5595 7.7159 7.7684 8.0344 8.1132 8.1913 8.2138 8.4402 8.4658 8.5705 8.5819 10.7581 10.7823 11.2182 11.2382 11.4335 11.4358 11.5253 11.5547 12.0555 12.0874 12.3614 12.3634 12.4981 12.5131 12.8788 12.9057 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 0.5624 ( 6800 PWs) bands (ev): -31.3920 -31.3920 -31.3878 -31.3878 -31.3835 -31.3835 -12.7123 -12.7119 -12.6964 -12.6951 -12.6844 -12.6835 -12.3596 -12.3583 -12.3381 -12.3341 -12.3288 -12.3266 -12.3151 -12.3141 -12.2995 -12.2993 -12.2754 -12.2749 -1.2648 -1.2645 -0.9776 -0.9770 -0.8636 -0.8627 3.5167 3.5330 4.1177 4.1244 4.1495 4.1531 4.2153 4.3169 4.3985 4.4620 4.4652 4.4854 4.6454 4.6759 4.7240 4.7588 4.7986 4.8517 4.8634 4.8976 4.9576 5.0522 5.0926 5.1011 5.1460 5.1607 5.1763 5.2087 5.2554 5.2789 5.6836 5.6873 5.9291 5.9833 6.5514 6.5980 6.9754 6.9800 7.5323 7.5732 7.6597 7.6793 7.9437 7.9893 8.0602 8.0970 8.3864 8.4100 10.8139 10.8425 11.1838 11.1864 11.1990 11.2146 11.7223 11.7260 12.0505 12.0723 12.2425 12.2461 12.2764 12.2805 12.8466 12.8700 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 = 0.0000-0.5774-0.8436 ( 6796 PWs) bands (ev): -31.3916 -31.3916 -31.3873 -31.3873 -31.3831 -31.3831 -12.7133 -12.7133 -12.6982 -12.6982 -12.6875 -12.6875 -12.3595 -12.3595 -12.3404 -12.3404 -12.3310 -12.3310 -12.3197 -12.3197 -12.3020 -12.3020 -12.2757 -12.2757 -1.1673 -1.1673 -0.8921 -0.8921 -0.8389 -0.8389 3.4535 3.4535 4.1394 4.1394 4.1705 4.1705 4.2207 4.2207 4.4323 4.4323 4.5798 4.5798 4.6771 4.6771 4.7413 4.7413 4.8630 4.8630 4.9793 4.9793 5.0478 5.0478 5.1384 5.1384 5.1779 5.1779 5.2555 5.2555 5.3545 5.3545 5.4288 5.4288 6.1765 6.1765 6.2177 6.2177 6.7049 6.7049 7.5627 7.5627 7.6194 7.6194 7.7369 7.7369 7.8246 7.8246 8.2476 8.2476 10.7705 10.7705 10.9374 10.9374 11.0641 11.0641 11.8657 11.8657 12.2322 12.2322 12.4430 12.4430 12.4822 12.4822 12.5234 12.5234 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 ( 6849 PWs) bands (ev): -31.3934 -31.3934 -31.3890 -31.3890 -31.3848 -31.3848 -12.7079 -12.7079 -12.6917 -12.6917 -12.6741 -12.6741 -12.3589 -12.3589 -12.3365 -12.3365 -12.3148 -12.3148 -12.2939 -12.2939 -12.2832 -12.2832 -12.2719 -12.2719 -1.5362 -1.5362 -1.1648 -1.1648 -0.9786 -0.9786 3.8371 3.8371 3.9315 3.9315 4.0208 4.0208 4.1268 4.1268 4.2957 4.2957 4.3626 4.3626 4.3900 4.3900 4.6910 4.6910 4.7559 4.7559 4.8192 4.8192 4.9629 4.9629 5.0449 5.0449 5.1133 5.1133 5.2216 5.2216 5.2669 5.2669 5.9070 5.9070 6.0309 6.0309 6.8727 6.8727 8.1564 8.1564 8.2292 8.2292 8.2799 8.2799 8.4154 8.4154 8.8632 8.8632 9.0527 9.0527 10.2291 10.2291 10.6965 10.6965 11.0045 11.0045 11.6443 11.6443 12.0494 12.0494 12.2685 12.2685 12.6383 12.6383 12.9281 12.9281 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 0.2812 ( 6818 PWs) bands (ev): -31.3929 -31.3929 -31.3886 -31.3886 -31.3844 -31.3844 -12.7090 -12.7087 -12.6938 -12.6930 -12.6771 -12.6767 -12.3588 -12.3574 -12.3374 -12.3373 -12.3179 -12.3176 -12.3012 -12.3010 -12.2885 -12.2882 -12.2745 -12.2745 -1.4516 -1.4515 -1.1005 -1.1003 -0.9429 -0.9426 3.6828 3.6994 4.0340 4.0359 4.0896 4.1567 4.1671 4.2044 4.3217 4.3534 4.3893 4.4074 4.4493 4.4561 4.6323 4.7285 4.7356 4.7956 4.8337 4.8965 4.9339 4.9376 5.0248 5.0288 5.0997 5.1137 5.2084 5.2200 5.2469 5.2507 5.9781 5.9873 6.0704 6.0720 6.8136 6.8150 7.4938 7.5077 7.7858 7.7926 8.1566 8.1657 8.2410 8.2596 8.4111 8.4213 8.7870 8.8039 10.8323 10.8449 10.9689 11.0210 11.0832 11.1001 11.9839 12.0062 12.1425 12.1510 12.3914 12.3963 12.5193 12.5352 12.8591 12.8631 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 0.5624 ( 6825 PWs) bands (ev): -31.3920 -31.3920 -31.3878 -31.3878 -31.3835 -31.3835 -12.7113 -12.7110 -12.6978 -12.6971 -12.6836 -12.6832 -12.3585 -12.3568 -12.3416 -12.3413 -12.3257 -12.3252 -12.3143 -12.3140 -12.2963 -12.2960 -12.2773 -12.2773 -1.2681 -1.2680 -0.9667 -0.9665 -0.8702 -0.8699 3.5206 3.5276 4.1159 4.1351 4.1453 4.1956 4.2841 4.2939 4.3766 4.4062 4.4258 4.4751 4.5710 4.5908 4.7502 4.7689 4.8110 4.8112 4.8976 4.9165 4.9585 5.0197 5.0252 5.1144 5.1653 5.1663 5.2063 5.2202 5.2415 5.2462 5.8527 5.8597 6.2117 6.2309 6.4939 6.5113 6.7887 6.7922 7.1338 7.1345 7.7049 7.7291 8.0065 8.0347 8.1200 8.1500 8.5880 8.5986 10.8214 10.8607 11.1777 11.1937 11.1977 11.2111 11.8642 11.8750 11.9328 11.9372 12.3751 12.3790 12.5910 12.6087 12.8575 12.8713 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 0.4330-0.8436 ( 6808 PWs) bands (ev): -31.3916 -31.3916 -31.3873 -31.3873 -31.3831 -31.3831 -12.7124 -12.7124 -12.6996 -12.6996 -12.6870 -12.6870 -12.3581 -12.3581 -12.3446 -12.3446 -12.3300 -12.3300 -12.3194 -12.3194 -12.2986 -12.2986 -12.2777 -12.2777 -1.1673 -1.1673 -0.8975 -0.8975 -0.8332 -0.8332 3.4507 3.4507 4.1495 4.1495 4.1828 4.1828 4.2616 4.2616 4.4037 4.4037 4.5040 4.5040 4.6646 4.6646 4.7652 4.7652 4.8038 4.8038 4.9475 4.9475 5.0899 5.0899 5.1225 5.1225 5.2191 5.2191 5.2946 5.2946 5.3532 5.3532 5.3993 5.3993 6.2748 6.2748 6.5791 6.5791 6.6990 6.6990 6.8692 6.8692 7.6546 7.6546 7.7083 7.7083 7.7891 7.7891 8.5569 8.5569 10.7830 10.7830 10.9381 10.9381 11.2950 11.2950 11.8405 11.8405 12.1728 12.1728 12.3072 12.3072 12.4635 12.4635 12.8187 12.8187 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 9.7872 ev ! total energy = -540.00798142 Ry Harris-Foulkes estimate = -540.00798142 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.99961067 Ry hartree contribution = 110.35421523 Ry xc contribution = -138.26877363 Ry ewald contribution = -389.09381234 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CaAgAs.save init_run : 15.95s CPU 26.46s WALL ( 1 calls) electrons : 239.94s CPU 244.37s WALL ( 1 calls) Called by init_run: wfcinit : 4.47s CPU 5.34s WALL ( 1 calls) potinit : 0.49s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 210.28s CPU 212.66s WALL ( 13 calls) sum_band : 22.78s CPU 23.11s WALL ( 13 calls) v_of_rho : 0.35s CPU 1.04s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.33s CPU 0.73s WALL ( 13 calls) newd : 6.72s CPU 6.85s WALL ( 13 calls) mix_rho : 0.33s CPU 1.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.35s WALL ( 432 calls) cegterg : 204.69s CPU 206.93s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.97s WALL ( 208 calls) addusdens : 2.64s CPU 2.64s WALL ( 13 calls) Called by *egterg: h_psi : 79.80s CPU 81.53s WALL ( 1172 calls) s_psi : 12.50s CPU 12.56s WALL ( 1172 calls) g_psi : 0.14s CPU 0.16s WALL ( 948 calls) cdiaghg : 83.23s CPU 83.12s WALL ( 1140 calls) cegterg:over : 14.59s CPU 14.41s WALL ( 948 calls) cegterg:upda : 4.97s CPU 5.15s WALL ( 948 calls) cegterg:last : 1.95s CPU 1.98s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 56.85s CPU 57.51s WALL ( 1172 calls) h_psi:vnl : 22.84s CPU 23.84s WALL ( 1172 calls) add_vuspsi : 9.66s CPU 10.08s WALL ( 1172 calls) General routines calbec : 17.91s CPU 18.47s WALL ( 1380 calls) fft : 0.73s CPU 1.83s WALL ( 397 calls) ffts : 0.05s CPU 0.05s WALL ( 104 calls) fftw : 65.07s CPU 65.61s WALL ( 268432 calls) interpolate : 0.21s CPU 0.22s WALL ( 104 calls) Parallel routines fft_scatter : 41.86s CPU 41.59s WALL ( 268933 calls) PWSCF : 4m25.34s CPU 5m 0.10s WALL This run was terminated on: 22:11:35 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=