Program PWSCF v.5.1.1 starts on 4Nov2015 at 11:29:36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 111 68 19 4104 1950 289 Max 113 69 20 4108 1973 292 Sum 5377 3283 925 197071 94105 13955 bravais-lattice index = 14 lattice parameter (alat) = 14.2003 a.u. unit-cell volume = 1537.6164 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 14.200346 celldm(2)= 1.000000 celldm(3)= 0.620041 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 0.620041 ) 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 1.612796 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 In 13.00 114.81800 In( 1.00) Mg 10.00 24.30500 Mg( 1.00) Y 11.00 88.90590 Y( 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 0.2687993), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5375986), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8063980), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2687993), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5375986), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8063980), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2687993), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5375986), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8063980), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2687993), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5375986), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8063980), 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: 197071 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 94105 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 520, 122) NL pseudopotentials 0.98 Mb ( 260, 246) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4105) G-vector shells 0.01 Mb ( 1926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.87 Mb ( 520, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 0.92 Mb ( 246, 2, 122) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 101.97623, renormalised to 102.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 50.7 secs per-process dynamical memory: 81.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 5.2 total cpu time spent up to now is 105.7 secs total energy = -1051.46988762 Ry Harris-Foulkes estimate = -1051.51701037 Ry estimated scf accuracy < 0.15499120 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.6 total cpu time spent up to now is 127.8 secs total energy = -1051.47449267 Ry Harris-Foulkes estimate = -1051.48427896 Ry estimated scf accuracy < 0.04300636 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 2.6 total cpu time spent up to now is 149.5 secs total energy = -1051.47447873 Ry Harris-Foulkes estimate = -1051.47699530 Ry estimated scf accuracy < 0.01213352 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 4.9 total cpu time spent up to now is 180.3 secs total energy = -1051.47584441 Ry Harris-Foulkes estimate = -1051.47610156 Ry estimated scf accuracy < 0.00130735 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 5.0 total cpu time spent up to now is 210.0 secs total energy = -1051.47606120 Ry Harris-Foulkes estimate = -1051.47603505 Ry estimated scf accuracy < 0.00032444 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 2.2 total cpu time spent up to now is 230.2 secs total energy = -1051.47607031 Ry Harris-Foulkes estimate = -1051.47607937 Ry estimated scf accuracy < 0.00003750 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.7 total cpu time spent up to now is 255.0 secs total energy = -1051.47607843 Ry Harris-Foulkes estimate = -1051.47608027 Ry estimated scf accuracy < 0.00000575 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 278.2 secs total energy = -1051.47607978 Ry Harris-Foulkes estimate = -1051.47607969 Ry estimated scf accuracy < 0.00000062 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 3.1 total cpu time spent up to now is 304.0 secs total energy = -1051.47607993 Ry Harris-Foulkes estimate = -1051.47607992 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.35E-11, avg # of iterations = 3.6 total cpu time spent up to now is 331.3 secs total energy = -1051.47607995 Ry Harris-Foulkes estimate = -1051.47607995 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 356.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11787 PWs) bands (ev): -66.3394 -66.3394 -66.3385 -66.3385 -66.3385 -66.3385 -33.6182 -33.6182 -33.6057 -33.6057 -33.6056 -33.6056 -33.2796 -33.2796 -33.2791 -33.2791 -33.2755 -33.2755 -32.9982 -32.9982 -32.9935 -32.9935 -32.9913 -32.9913 -32.9883 -32.9883 -32.9853 -32.9853 -32.9849 -32.9849 -14.6075 -14.6075 -14.6066 -14.6066 -14.5567 -14.5567 -13.2188 -13.2188 -13.1949 -13.1949 -13.1784 -13.1784 -13.1468 -13.1468 -13.0906 -13.0906 -13.0457 -13.0457 -5.3841 -5.3841 -5.3502 -5.3502 -5.0599 -5.0599 -5.0462 -5.0462 -5.0281 -5.0281 -5.0042 -5.0042 -4.5396 -4.5396 -4.5191 -4.5191 -4.4916 -4.4916 -4.2182 -4.2182 -4.2037 -4.2037 -4.1926 -4.1926 -4.1775 -4.1775 -4.1716 -4.1716 -4.1494 -4.1494 1.7200 1.7200 3.5970 3.5970 4.5447 4.5447 6.1749 6.1749 6.2330 6.2330 6.5763 6.5763 6.6531 6.6531 8.4986 8.4986 8.8486 8.8486 8.8781 8.8781 9.8726 9.8726 9.9174 9.9174 10.0267 10.0267 10.0333 10.0333 10.0637 10.0637 10.2266 10.2266 10.2689 10.2689 10.5499 10.5499 12.0353 12.0355 12.1782 12.1783 12.1990 12.1991 12.2093 12.2094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2688 ( 11763 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6181 -33.6181 -33.6055 -33.6055 -33.6055 -33.6055 -33.2796 -33.2796 -33.2792 -33.2791 -33.2754 -33.2754 -32.9983 -32.9983 -32.9935 -32.9935 -32.9914 -32.9913 -32.9882 -32.9882 -32.9852 -32.9852 -32.9849 -32.9849 -14.6088 -14.6087 -14.6071 -14.6071 -14.5585 -14.5585 -13.2203 -13.2203 -13.1936 -13.1936 -13.1810 -13.1808 -13.1497 -13.1497 -13.0943 -13.0943 -13.0464 -13.0464 -5.3825 -5.3825 -5.3506 -5.3503 -5.0584 -5.0572 -5.0491 -5.0460 -5.0229 -5.0229 -5.0073 -5.0073 -4.5359 -4.5359 -4.5211 -4.5207 -4.4912 -4.4912 -4.2170 -4.2170 -4.2038 -4.2038 -4.1891 -4.1870 -4.1786 -4.1765 -4.1712 -4.1712 -4.1495 -4.1495 1.9286 1.9286 3.7247 3.7247 4.4642 4.4642 6.3062 6.3062 6.3519 6.3709 6.7847 6.7847 6.8638 6.8823 7.3021 7.3021 8.5414 8.5414 8.7553 8.7553 9.1944 9.1944 9.2489 9.2528 10.0469 10.0469 10.0894 10.1013 10.2932 10.2932 10.5081 10.5088 10.5088 10.5368 11.0488 11.0488 11.7557 11.7557 11.7884 11.8202 12.3210 12.3210 12.5716 12.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5376 ( 11782 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6179 -33.6179 -33.6052 -33.6052 -33.6052 -33.6051 -33.2796 -33.2796 -33.2793 -33.2792 -33.2754 -33.2754 -32.9983 -32.9983 -32.9936 -32.9936 -32.9914 -32.9914 -32.9883 -32.9883 -32.9853 -32.9853 -32.9849 -32.9849 -14.6112 -14.6110 -14.6082 -14.6082 -14.5623 -14.5623 -13.2234 -13.2234 -13.1912 -13.1912 -13.1862 -13.1859 -13.1554 -13.1554 -13.1014 -13.1014 -13.0477 -13.0476 -5.3797 -5.3797 -5.3512 -5.3508 -5.0565 -5.0561 -5.0498 -5.0460 -5.0148 -5.0148 -5.0112 -5.0112 -4.5284 -4.5284 -4.5248 -4.5245 -4.4905 -4.4905 -4.2157 -4.2157 -4.2026 -4.2026 -4.1904 -4.1883 -4.1799 -4.1779 -4.1593 -4.1593 -4.1496 -4.1496 2.5225 2.5225 3.8998 3.8998 4.3132 4.3132 6.0413 6.0413 6.5708 6.5708 6.6190 6.6366 7.3753 7.3753 7.4199 7.4199 7.5097 7.5311 8.4659 8.4659 8.5301 8.5335 8.6136 8.6136 9.8060 9.8060 9.8646 9.8741 10.7647 10.7647 10.7771 10.8153 10.9611 10.9611 11.2882 11.2882 11.2909 11.3363 11.4563 11.4563 11.8822 11.8822 12.4575 12.4584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8064 ( 11758 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6177 -33.6177 -33.6050 -33.6050 -33.6050 -33.6050 -33.2796 -33.2796 -33.2792 -33.2792 -33.2754 -33.2754 -32.9983 -32.9983 -32.9936 -32.9936 -32.9914 -32.9914 -32.9883 -32.9883 -32.9852 -32.9852 -32.9849 -32.9849 -14.6123 -14.6123 -14.6088 -14.6088 -14.5642 -14.5642 -13.2251 -13.2251 -13.1900 -13.1900 -13.1887 -13.1887 -13.1581 -13.1581 -13.1048 -13.1048 -13.0482 -13.0482 -5.3784 -5.3784 -5.3512 -5.3512 -5.0574 -5.0574 -5.0461 -5.0461 -5.0173 -5.0173 -5.0066 -5.0066 -4.5264 -4.5264 -4.5245 -4.5245 -4.4902 -4.4902 -4.2157 -4.2157 -4.2011 -4.2011 -4.1952 -4.1952 -4.1743 -4.1743 -4.1547 -4.1547 -4.1484 -4.1484 3.2729 3.2729 3.4760 3.4760 4.2420 4.2420 5.9015 5.9015 6.5099 6.5099 6.7324 6.7324 6.7931 6.7931 7.9963 7.9963 8.0996 8.0996 8.1405 8.1405 8.2181 8.2181 8.6436 8.6436 9.3513 9.3513 9.4032 9.4032 10.8795 10.8795 10.9801 10.9801 11.0870 11.0870 11.1254 11.1254 11.3486 11.3486 11.5424 11.5424 11.6959 11.6959 12.1582 12.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.7927 0.7927 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 ( 11800 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6166 -33.6166 -33.6073 -33.6073 -33.6056 -33.6056 -33.2796 -33.2796 -33.2792 -33.2792 -33.2754 -33.2754 -32.9982 -32.9982 -32.9935 -32.9935 -32.9913 -32.9913 -32.9883 -32.9883 -32.9852 -32.9852 -32.9849 -32.9849 -14.6070 -14.6065 -14.6005 -14.5999 -14.5629 -14.5628 -13.2150 -13.2117 -13.1929 -13.1843 -13.1755 -13.1707 -13.1488 -13.1487 -13.0962 -13.0946 -13.0590 -13.0579 -5.3839 -5.3839 -5.3495 -5.3495 -5.0585 -5.0585 -5.0485 -5.0485 -5.0246 -5.0245 -5.0069 -5.0069 -4.5394 -4.5394 -4.5187 -4.5187 -4.4905 -4.4905 -4.2171 -4.2170 -4.2071 -4.2068 -4.1899 -4.1891 -4.1776 -4.1759 -4.1710 -4.1698 -4.1523 -4.1522 1.9463 1.9464 3.3658 3.3690 4.0656 4.0715 5.6961 5.6971 6.2793 6.2938 7.4244 7.4659 7.6951 7.7228 8.5847 8.5856 8.7072 8.7339 8.7559 8.7601 9.1392 9.1491 9.3862 9.4159 9.5337 9.5339 10.0192 10.0432 10.1537 10.1916 10.2644 10.2645 10.8438 10.8442 11.1702 11.1740 11.8636 11.8708 12.0272 12.0456 12.2150 12.2161 12.3435 12.3642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9303 0.6014 0.0003 0.0003 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 0.2887 0.2688 ( 11771 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6165 -33.6165 -33.6071 -33.6071 -33.6055 -33.6055 -33.2796 -33.2796 -33.2792 -33.2791 -33.2754 -33.2754 -32.9982 -32.9982 -32.9936 -32.9935 -32.9914 -32.9913 -32.9883 -32.9883 -32.9853 -32.9852 -32.9849 -32.9849 -14.6080 -14.6074 -14.6014 -14.6008 -14.5646 -14.5645 -13.2162 -13.2131 -13.1931 -13.1846 -13.1766 -13.1717 -13.1521 -13.1519 -13.0994 -13.0978 -13.0598 -13.0588 -5.3823 -5.3823 -5.3499 -5.3496 -5.0573 -5.0564 -5.0504 -5.0484 -5.0206 -5.0204 -5.0093 -5.0085 -4.5356 -4.5356 -4.5208 -4.5205 -4.4901 -4.4901 -4.2166 -4.2156 -4.2074 -4.2061 -4.1872 -4.1856 -4.1794 -4.1778 -4.1676 -4.1672 -4.1522 -4.1512 2.1474 2.1476 3.5088 3.5120 4.0911 4.0968 5.8731 5.8830 6.3139 6.3285 7.3368 7.3590 7.5701 7.6262 7.9085 7.9372 8.2167 8.2225 8.5082 8.5323 8.9177 8.9484 9.0919 9.1278 9.9622 9.9781 10.0899 10.1095 10.2958 10.3185 10.3584 10.3975 10.5402 10.5583 11.3960 11.4142 11.7963 11.8338 11.9721 11.9925 12.0475 12.0549 12.5886 12.6303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5376 ( 11778 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6162 -33.6162 -33.6068 -33.6068 -33.6052 -33.6052 -33.2796 -33.2796 -33.2793 -33.2792 -33.2754 -33.2754 -32.9982 -32.9982 -32.9936 -32.9936 -32.9914 -32.9913 -32.9883 -32.9883 -32.9853 -32.9853 -32.9849 -32.9849 -14.6099 -14.6094 -14.6032 -14.6026 -14.5681 -14.5680 -13.2189 -13.2162 -13.1942 -13.1874 -13.1767 -13.1731 -13.1586 -13.1584 -13.1057 -13.1039 -13.0614 -13.0604 -5.3795 -5.3795 -5.3504 -5.3501 -5.0555 -5.0553 -5.0507 -5.0477 -5.0144 -5.0142 -5.0116 -5.0110 -4.5279 -4.5279 -4.5246 -4.5243 -4.4895 -4.4895 -4.2154 -4.2144 -4.2060 -4.2048 -4.1880 -4.1868 -4.1808 -4.1787 -4.1578 -4.1573 -4.1506 -4.1500 2.7169 2.7173 3.7983 3.8009 4.1151 4.1187 5.7263 5.7327 6.3578 6.3878 6.9419 6.9770 7.0462 7.0507 7.9192 7.9736 8.1466 8.2032 8.2451 8.2774 8.3722 8.4263 8.5906 8.6310 9.9298 9.9533 10.1880 10.1983 10.2740 10.3223 10.5894 10.6204 10.7513 10.7835 11.0315 11.0422 11.4131 11.4549 11.5657 11.5804 12.3266 12.3284 12.4775 12.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.8064 ( 11766 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6161 -33.6161 -33.6066 -33.6066 -33.6050 -33.6050 -33.2796 -33.2796 -33.2792 -33.2792 -33.2754 -33.2754 -32.9982 -32.9982 -32.9936 -32.9936 -32.9914 -32.9914 -32.9883 -32.9883 -32.9853 -32.9853 -32.9849 -32.9849 -14.6109 -14.6104 -14.6041 -14.6035 -14.5699 -14.5698 -13.2203 -13.2179 -13.1953 -13.1896 -13.1759 -13.1734 -13.1618 -13.1617 -13.1086 -13.1068 -13.0620 -13.0611 -5.3781 -5.3781 -5.3505 -5.3505 -5.0560 -5.0560 -5.0476 -5.0476 -5.0158 -5.0158 -5.0080 -5.0080 -4.5263 -4.5263 -4.5240 -4.5240 -4.4892 -4.4892 -4.2147 -4.2145 -4.2042 -4.2039 -4.1919 -4.1917 -4.1768 -4.1767 -4.1534 -4.1534 -4.1487 -4.1487 3.4063 3.4063 3.6032 3.6032 4.1098 4.1100 5.3346 5.3368 6.3901 6.3921 6.7633 6.7990 7.3173 7.3811 7.7284 7.7731 7.8422 7.8764 8.2719 8.3390 8.3630 8.3766 8.4908 8.5218 9.8941 9.9178 10.0343 10.0709 10.3724 10.4007 10.6694 10.7002 10.7105 10.7407 10.9976 11.0508 11.4316 11.4331 11.5572 11.5613 12.1208 12.1228 12.1516 12.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11772 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6140 -33.6140 -33.6098 -33.6098 -33.6056 -33.6056 -33.2796 -33.2796 -33.2792 -33.2792 -33.2753 -33.2753 -32.9982 -32.9982 -32.9936 -32.9936 -32.9913 -32.9913 -32.9883 -32.9883 -32.9852 -32.9852 -32.9849 -32.9849 -14.6064 -14.6064 -14.5891 -14.5891 -14.5732 -14.5732 -13.2075 -13.2075 -13.1839 -13.1839 -13.1705 -13.1705 -13.1373 -13.1373 -13.1097 -13.1097 -13.0711 -13.0711 -5.3836 -5.3836 -5.3487 -5.3487 -5.0562 -5.0562 -5.0515 -5.0515 -5.0193 -5.0193 -5.0114 -5.0114 -4.5391 -4.5391 -4.5184 -4.5184 -4.4893 -4.4893 -4.2149 -4.2149 -4.2104 -4.2104 -4.1862 -4.1862 -4.1785 -4.1785 -4.1653 -4.1653 -4.1570 -4.1570 2.4357 2.4357 2.7869 2.7869 3.7884 3.7884 5.4621 5.4621 6.9824 6.9824 7.5319 7.5319 8.4310 8.4310 8.6211 8.6211 8.6710 8.6710 8.7725 8.7725 8.8775 8.8775 9.1449 9.1449 9.5241 9.5241 9.6702 9.6702 9.8940 9.8940 10.6501 10.6501 11.2605 11.2605 11.4113 11.4113 11.7999 11.7999 12.0742 12.0742 12.1254 12.1254 12.1795 12.1796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 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 = 0.0000-0.5774 0.2688 ( 11774 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6139 -33.6139 -33.6097 -33.6097 -33.6055 -33.6055 -33.2796 -33.2796 -33.2792 -33.2792 -33.2754 -33.2754 -32.9982 -32.9982 -32.9936 -32.9936 -32.9914 -32.9913 -32.9883 -32.9883 -32.9853 -32.9852 -32.9849 -32.9849 -14.6074 -14.6073 -14.5904 -14.5902 -14.5749 -14.5745 -13.2090 -13.2078 -13.1863 -13.1848 -13.1720 -13.1719 -13.1406 -13.1392 -13.1117 -13.1114 -13.0728 -13.0727 -5.3821 -5.3821 -5.3491 -5.3488 -5.0554 -5.0550 -5.0523 -5.0513 -5.0175 -5.0164 -5.0131 -5.0103 -4.5353 -4.5353 -4.5205 -4.5202 -4.4890 -4.4890 -4.2154 -4.2133 -4.2112 -4.2092 -4.1854 -4.1842 -4.1798 -4.1795 -4.1628 -4.1617 -4.1573 -4.1538 2.6152 2.6160 2.9605 2.9614 3.8585 3.8637 5.6475 5.6582 6.9881 6.9968 7.0196 7.0369 7.9872 8.0014 8.1235 8.1994 8.4215 8.4908 8.6002 8.6727 8.7360 8.7619 8.9863 9.0263 9.6406 9.6516 9.9826 10.0112 10.2455 10.2729 10.5078 10.5164 10.9304 10.9323 11.0532 11.0655 11.4193 11.4372 12.1213 12.1622 12.4826 12.4916 12.6954 12.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5376 ( 11786 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6136 -33.6136 -33.6094 -33.6094 -33.6052 -33.6052 -33.2796 -33.2796 -33.2792 -33.2792 -33.2755 -33.2755 -32.9982 -32.9982 -32.9936 -32.9936 -32.9914 -32.9913 -32.9883 -32.9883 -32.9853 -32.9853 -32.9849 -32.9849 -14.6092 -14.6091 -14.5929 -14.5927 -14.5779 -14.5776 -13.2111 -13.2100 -13.1898 -13.1883 -13.1751 -13.1750 -13.1454 -13.1439 -13.1149 -13.1146 -13.0758 -13.0757 -5.3792 -5.3792 -5.3496 -5.3493 -5.0541 -5.0537 -5.0520 -5.0502 -5.0141 -5.0132 -5.0125 -5.0107 -4.5276 -4.5275 -4.5244 -4.5241 -4.4885 -4.4885 -4.2142 -4.2120 -4.2100 -4.2079 -4.1850 -4.1850 -4.1820 -4.1806 -4.1563 -4.1540 -4.1531 -4.1506 3.1300 3.1319 3.3892 3.3907 3.9810 3.9872 5.6766 5.6896 6.2208 6.2619 6.6118 6.6151 7.6754 7.6773 7.8739 7.9145 8.1729 8.1745 8.3492 8.3767 8.6517 8.6893 8.8158 8.8220 9.6438 9.6470 10.2066 10.2445 10.3907 10.3955 10.6301 10.6547 10.7282 10.7341 10.8580 10.8674 11.0505 11.0636 11.6950 11.7417 12.3388 12.3509 12.3695 12.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8064 ( 11748 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6134 -33.6134 -33.6092 -33.6092 -33.6050 -33.6050 -33.2796 -33.2796 -33.2792 -33.2792 -33.2755 -33.2755 -32.9982 -32.9982 -32.9936 -32.9936 -32.9914 -32.9914 -32.9884 -32.9884 -32.9853 -32.9853 -32.9848 -32.9848 -14.6100 -14.6100 -14.5940 -14.5940 -14.5792 -14.5792 -13.2118 -13.2118 -13.1910 -13.1910 -13.1767 -13.1767 -13.1467 -13.1467 -13.1162 -13.1162 -13.0771 -13.0771 -5.3778 -5.3778 -5.3497 -5.3497 -5.0537 -5.0537 -5.0499 -5.0499 -5.0136 -5.0136 -5.0101 -5.0101 -4.5262 -4.5262 -4.5235 -4.5235 -4.4881 -4.4881 -4.2124 -4.2124 -4.2076 -4.2076 -4.1875 -4.1875 -4.1805 -4.1805 -4.1515 -4.1515 -4.1496 -4.1496 3.6790 3.6790 3.7537 3.7537 3.8495 3.8495 4.9744 4.9744 6.1875 6.1875 6.7591 6.7591 7.4831 7.4831 7.6969 7.6969 8.1991 8.1991 8.2299 8.2299 8.4602 8.4602 8.6514 8.6514 10.1078 10.1078 10.1843 10.1843 10.3460 10.3460 10.3773 10.3773 10.7356 10.7356 11.1320 11.1320 11.2228 11.2228 11.7431 11.7431 11.9702 11.9702 11.9971 11.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 11739 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6140 -33.6140 -33.6098 -33.6098 -33.6056 -33.6056 -33.2796 -33.2796 -33.2792 -33.2792 -33.2753 -33.2753 -32.9982 -32.9982 -32.9935 -32.9935 -32.9913 -32.9913 -32.9882 -32.9882 -32.9852 -32.9852 -32.9849 -32.9849 -14.6061 -14.6061 -14.5896 -14.5896 -14.5730 -14.5730 -13.2048 -13.2048 -13.1889 -13.1889 -13.1691 -13.1691 -13.1381 -13.1381 -13.1066 -13.1066 -13.0726 -13.0726 -5.3836 -5.3836 -5.3487 -5.3487 -5.0561 -5.0561 -5.0515 -5.0515 -5.0193 -5.0193 -5.0114 -5.0114 -4.5390 -4.5390 -4.5183 -4.5183 -4.4893 -4.4893 -4.2148 -4.2148 -4.2104 -4.2104 -4.1861 -4.1861 -4.1784 -4.1784 -4.1654 -4.1654 -4.1570 -4.1570 2.3510 2.3510 3.0828 3.0828 3.4446 3.4446 6.1427 6.1427 6.2935 6.2935 7.4189 7.4189 8.5029 8.5029 8.6178 8.6178 8.6794 8.6794 8.7804 8.7804 9.0823 9.0823 9.1899 9.1899 9.4351 9.4351 9.8569 9.8569 9.8786 9.8786 10.6755 10.6755 11.2169 11.2169 11.3276 11.3276 11.8895 11.8895 11.9559 11.9559 12.0038 12.0038 12.1528 12.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2691 0.2691 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 = 0.2500 0.4330 0.2688 ( 11754 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6139 -33.6139 -33.6097 -33.6097 -33.6055 -33.6055 -33.2796 -33.2796 -33.2792 -33.2792 -33.2754 -33.2754 -32.9982 -32.9982 -32.9936 -32.9936 -32.9913 -32.9913 -32.9883 -32.9883 -32.9852 -32.9852 -32.9849 -32.9849 -14.6071 -14.6070 -14.5909 -14.5908 -14.5746 -14.5744 -13.2062 -13.2053 -13.1906 -13.1900 -13.1708 -13.1705 -13.1411 -13.1402 -13.1085 -13.1085 -13.0743 -13.0742 -5.3821 -5.3821 -5.3491 -5.3488 -5.0553 -5.0549 -5.0523 -5.0513 -5.0176 -5.0166 -5.0120 -5.0111 -4.5352 -4.5352 -4.5205 -4.5202 -4.4890 -4.4890 -4.2149 -4.2139 -4.2106 -4.2097 -4.1851 -4.1845 -4.1799 -4.1791 -4.1628 -4.1621 -4.1562 -4.1545 2.5363 2.5369 3.2398 3.2401 3.5580 3.5589 6.2102 6.2113 6.3540 6.3608 7.2070 7.2118 7.7242 7.7288 8.2992 8.3362 8.3742 8.3833 8.6932 8.7339 8.7354 8.7678 9.0233 9.0442 9.8511 9.8542 9.8865 9.8933 10.2017 10.2071 10.6943 10.6990 10.9078 10.9088 11.2209 11.2295 11.2972 11.3015 12.0825 12.0962 12.4754 12.4882 12.6030 12.6284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5376 ( 11763 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6136 -33.6136 -33.6094 -33.6094 -33.6052 -33.6052 -33.2796 -33.2796 -33.2792 -33.2792 -33.2754 -33.2754 -32.9982 -32.9982 -32.9936 -32.9936 -32.9914 -32.9913 -32.9883 -32.9883 -32.9853 -32.9852 -32.9849 -32.9849 -14.6089 -14.6089 -14.5933 -14.5932 -14.5776 -14.5774 -13.2084 -13.2077 -13.1937 -13.1929 -13.1741 -13.1738 -13.1459 -13.1448 -13.1119 -13.1118 -13.0772 -13.0772 -5.3792 -5.3792 -5.3496 -5.3493 -5.0541 -5.0537 -5.0519 -5.0502 -5.0144 -5.0130 -5.0117 -5.0112 -4.5275 -4.5275 -4.5244 -4.5241 -4.4884 -4.4884 -4.2137 -4.2127 -4.2093 -4.2084 -4.1850 -4.1850 -4.1820 -4.1804 -4.1558 -4.1549 -4.1524 -4.1507 3.0594 3.0607 3.6166 3.6174 3.8001 3.8014 5.5841 5.5870 6.5694 6.5836 6.6859 6.6898 7.3186 7.3267 7.7275 7.7471 8.2119 8.2195 8.4520 8.4570 8.4848 8.5084 8.9668 8.9805 9.8824 9.8827 10.1328 10.1367 10.4772 10.4874 10.5491 10.5523 10.7815 10.7853 10.9651 10.9751 11.0189 11.0303 11.6089 11.6179 12.1565 12.1613 12.6542 12.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8064 ( 11790 PWs) bands (ev): -66.3393 -66.3393 -66.3385 -66.3385 -66.3385 -66.3385 -33.6135 -33.6135 -33.6092 -33.6092 -33.6050 -33.6050 -33.2796 -33.2796 -33.2792 -33.2792 -33.2755 -33.2755 -32.9982 -32.9982 -32.9936 -32.9936 -32.9914 -32.9914 -32.9884 -32.9884 -32.9853 -32.9853 -32.9849 -32.9849 -14.6098 -14.6098 -14.5944 -14.5944 -14.5790 -14.5790 -13.2095 -13.2095 -13.1950 -13.1950 -13.1758 -13.1758 -13.1475 -13.1475 -13.1133 -13.1133 -13.0785 -13.0785 -5.3779 -5.3779 -5.3498 -5.3498 -5.0537 -5.0537 -5.0500 -5.0500 -5.0137 -5.0137 -5.0101 -5.0101 -4.5262 -4.5262 -4.5235 -4.5235 -4.4882 -4.4882 -4.2124 -4.2124 -4.2077 -4.2077 -4.1875 -4.1875 -4.1806 -4.1806 -4.1517 -4.1517 -4.1495 -4.1495 3.6345 3.6345 3.7494 3.7494 3.9298 3.9298 4.8847 4.8847 6.3376 6.3376 6.9512 6.9512 7.1601 7.1601 7.5836 7.5836 8.1127 8.1127 8.2824 8.2824 8.3372 8.3372 9.0483 9.0483 10.1367 10.1367 10.1469 10.1469 10.3035 10.3035 10.4150 10.4150 10.8347 10.8347 10.9367 10.9367 11.2592 11.2592 11.7424 11.7424 12.0093 12.0093 12.1490 12.1493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4215 ev ! total energy = -1051.47607997 Ry Harris-Foulkes estimate = -1051.47607996 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -493.72916360 Ry hartree contribution = 285.74329954 Ry xc contribution = -245.02442439 Ry ewald contribution = -598.46564893 Ry smearing contrib. (-TS) = -0.00014258 Ry convergence has been achieved in 11 iterations Writing output data file YMgIn.save init_run : 17.64s CPU 28.85s WALL ( 1 calls) electrons : 299.11s CPU 305.65s WALL ( 1 calls) Called by init_run: wfcinit : 9.59s CPU 11.18s WALL ( 1 calls) potinit : 0.35s CPU 2.17s WALL ( 1 calls) Called by electrons: c_bands : 254.27s CPU 258.75s WALL ( 12 calls) sum_band : 35.14s CPU 35.57s WALL ( 12 calls) v_of_rho : 0.35s CPU 1.28s WALL ( 12 calls) v_h : 0.03s CPU 0.04s WALL ( 12 calls) v_xc : 0.32s CPU 0.88s WALL ( 12 calls) newd : 9.61s CPU 9.84s WALL ( 12 calls) mix_rho : 0.43s CPU 1.34s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.48s WALL ( 400 calls) cegterg : 245.98s CPU 250.33s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.96s CPU 3.05s WALL ( 192 calls) addusdens : 4.14s CPU 4.15s WALL ( 12 calls) Called by *egterg: h_psi : 113.43s CPU 115.16s WALL ( 880 calls) s_psi : 15.61s CPU 15.70s WALL ( 880 calls) g_psi : 0.24s CPU 0.24s WALL ( 672 calls) cdiaghg : 77.71s CPU 77.97s WALL ( 848 calls) cegterg:over : 19.04s CPU 18.89s WALL ( 672 calls) cegterg:upda : 7.40s CPU 7.45s WALL ( 672 calls) cegterg:last : 4.12s CPU 4.13s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 82.93s CPU 83.80s WALL ( 880 calls) h_psi:vnl : 30.03s CPU 30.86s WALL ( 880 calls) add_vuspsi : 12.90s CPU 13.28s WALL ( 880 calls) General routines calbec : 23.93s CPU 24.26s WALL ( 1072 calls) fft : 0.95s CPU 2.06s WALL ( 366 calls) ffts : 0.07s CPU 0.29s WALL ( 96 calls) fftw : 91.62s CPU 92.47s WALL ( 276244 calls) interpolate : 0.26s CPU 0.54s WALL ( 96 calls) Parallel routines fft_scatter : 59.23s CPU 59.17s WALL ( 276706 calls) PWSCF : 5m29.55s CPU 6m10.12s WALL This run was terminated on: 11:35:45 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=