Program PWSCF v.5.1.1 starts on 17Nov2015 at 22:43:35 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 134 48 14 4359 946 148 Max 136 49 15 4361 971 151 Sum 6457 2347 673 209269 46235 7119 bravais-lattice index = 14 lattice parameter (alat) = 14.4545 a.u. unit-cell volume = 1305.8284 (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 = 41.0000 Ry charge density cutoff = 448.0000 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)= 14.454514 celldm(2)= 1.000000 celldm(3)= 0.499281 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 0.499281 ) 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 2.002880 ) 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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 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) Pd 10.00 106.42000 Pd( 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 = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2861258), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5722515), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8583773), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2861258), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5722515), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8583773), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2861258), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5722515), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8583773), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2861258), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5722515), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8583773), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 209269 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 46235 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 254, 122) NL pseudopotentials 0.59 Mb ( 127, 306) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.03 Mb ( 4360) G-vector shells 0.01 Mb ( 1942) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 254, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.14 Mb ( 306, 2, 122) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 101.97729, renormalised to 102.00000 Starting wfc are 186 randomized atomic wfcs total cpu time spent up to now is 48.5 secs per-process dynamical memory: 77.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 2.6 total cpu time spent up to now is 88.0 secs total energy = -874.76323710 Ry Harris-Foulkes estimate = -874.87066554 Ry estimated scf accuracy < 0.29942987 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 107.7 secs total energy = -874.78808531 Ry Harris-Foulkes estimate = -874.81616580 Ry estimated scf accuracy < 0.09369999 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 126.0 secs total energy = -874.79088051 Ry Harris-Foulkes estimate = -874.80009262 Ry estimated scf accuracy < 0.02935333 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 2.4 total cpu time spent up to now is 148.0 secs total energy = -874.79306703 Ry Harris-Foulkes estimate = -874.79510883 Ry estimated scf accuracy < 0.00898978 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.81E-06, avg # of iterations = 3.6 total cpu time spent up to now is 169.8 secs total energy = -874.79415964 Ry Harris-Foulkes estimate = -874.79436333 Ry estimated scf accuracy < 0.00143242 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.40E-06, avg # of iterations = 6.0 total cpu time spent up to now is 200.0 secs total energy = -874.79425709 Ry Harris-Foulkes estimate = -874.79427356 Ry estimated scf accuracy < 0.00033340 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 2.2 total cpu time spent up to now is 222.2 secs total energy = -874.79428809 Ry Harris-Foulkes estimate = -874.79428982 Ry estimated scf accuracy < 0.00002615 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 249.1 secs total energy = -874.79429325 Ry Harris-Foulkes estimate = -874.79429289 Ry estimated scf accuracy < 0.00000410 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 273.3 secs total energy = -874.79429378 Ry Harris-Foulkes estimate = -874.79429408 Ry estimated scf accuracy < 0.00000096 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.43E-10, avg # of iterations = 2.9 total cpu time spent up to now is 301.1 secs total energy = -874.79429408 Ry Harris-Foulkes estimate = -874.79429412 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 2.8 total cpu time spent up to now is 326.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -29.9124 -29.9124 -29.9033 -29.9033 -29.9032 -29.9032 -10.9117 -10.9117 -10.9101 -10.9101 -10.8656 -10.8656 -9.5267 -9.5267 -9.5264 -9.5264 -9.4617 -9.4617 -9.4272 -9.4272 -9.4000 -9.4000 -9.3993 -9.3993 -2.0442 -2.0442 -2.0309 -2.0309 -1.9962 -1.9962 -1.9684 -1.9684 -1.9682 -1.9682 -1.9598 -1.9598 -1.2476 -1.2476 -1.2022 -1.2022 -1.1682 -1.1682 -1.1630 -1.1630 -1.1488 -1.1488 -1.0975 -1.0975 -1.0889 -1.0889 -1.0776 -1.0776 -1.0566 -1.0566 4.2314 4.2314 6.9516 6.9516 6.9880 6.9880 7.8344 7.8344 8.7661 8.7661 8.8990 8.8990 9.0708 9.0708 9.1421 9.1421 9.1713 9.1713 9.2688 9.2688 9.3660 9.3660 9.4999 9.4999 9.5106 9.5106 9.7318 9.7318 9.7726 9.7726 9.8807 9.8807 9.9207 9.9207 10.2585 10.2585 10.4414 10.4414 10.4499 10.4499 10.4797 10.4797 10.6597 10.6597 13.5520 13.5520 13.5752 13.5752 13.8787 13.8787 14.3354 14.3354 14.3883 14.3883 14.3955 14.3955 14.8807 14.8807 14.9233 14.9233 15.1839 15.1839 15.2195 15.2195 15.3750 15.3750 15.7666 15.7666 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 0.2861 ( 5853 PWs) bands (ev): -29.9104 -29.9104 -29.9015 -29.9015 -29.9015 -29.9015 -10.9172 -10.9170 -10.9170 -10.9164 -10.8741 -10.8741 -9.5260 -9.5260 -9.5221 -9.5221 -9.4740 -9.4736 -9.4485 -9.4485 -9.4224 -9.4224 -9.4082 -9.4075 -2.0368 -2.0368 -2.0318 -2.0204 -1.9951 -1.9951 -1.9774 -1.9697 -1.9697 -1.9611 -1.9547 -1.9547 -1.2427 -1.2427 -1.1948 -1.1899 -1.1713 -1.1713 -1.1608 -1.1608 -1.1422 -1.1422 -1.1017 -1.0970 -1.0893 -1.0893 -1.0740 -1.0700 -1.0545 -1.0545 4.4791 4.4791 6.9784 7.0004 7.0143 7.0143 8.0652 8.0652 8.7319 8.8226 8.8226 8.8318 8.9193 8.9193 9.1518 9.2867 9.3433 9.3433 9.3784 9.3784 9.3889 9.3938 9.5663 9.5663 9.5988 9.5988 9.7203 9.7592 9.7592 9.7632 9.8216 9.8302 9.8302 9.8546 10.3248 10.3248 10.3459 10.3639 10.5538 10.5538 10.6437 10.7810 10.8331 10.8331 13.1007 13.1007 13.5929 13.5929 13.6313 13.6500 14.3016 14.3016 14.4774 14.4896 14.5124 14.5124 14.5209 14.5209 14.6349 14.6349 14.6682 14.6792 14.8076 14.8076 15.5643 15.5643 15.6709 15.6709 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 0.5723 ( 5793 PWs) bands (ev): -29.9057 -29.9057 -29.8975 -29.8975 -29.8974 -29.8974 -10.9333 -10.9323 -10.9299 -10.9299 -10.8945 -10.8945 -9.5313 -9.5313 -9.5208 -9.5208 -9.5132 -9.5122 -9.4858 -9.4858 -9.4648 -9.4648 -9.4119 -9.4116 -2.0256 -2.0220 -2.0220 -2.0077 -1.9928 -1.9928 -1.9833 -1.9677 -1.9677 -1.9598 -1.9497 -1.9497 -1.2332 -1.2332 -1.1794 -1.1794 -1.1733 -1.1723 -1.1523 -1.1523 -1.1323 -1.1323 -1.1089 -1.0997 -1.0801 -1.0801 -1.0567 -1.0529 -1.0517 -1.0517 5.1825 5.1825 7.0305 7.0434 7.0434 7.0649 8.6173 8.6173 8.6631 8.7882 8.8019 8.8019 9.1225 9.1225 9.1433 9.3190 9.3393 9.3393 9.4394 9.4790 9.5045 9.5045 9.6006 9.6006 9.6017 9.6177 9.7596 9.7596 9.7911 9.8241 9.8510 9.8510 9.9339 9.9339 10.1529 10.1529 10.4550 10.4823 10.6412 10.6412 11.3424 11.3424 11.3922 11.4977 11.4977 11.5156 13.0024 13.0024 13.0369 13.1019 13.4860 13.4860 13.9667 13.9667 14.5795 14.5795 14.5888 14.6107 14.7754 14.7754 14.7829 14.8005 15.2757 15.2757 15.6709 15.6709 15.6715 15.6818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8584 ( 5756 PWs) bands (ev): -29.9020 -29.9020 -29.8942 -29.8942 -29.8942 -29.8942 -10.9468 -10.9464 -10.9415 -10.9415 -10.9122 -10.9122 -9.5502 -9.5502 -9.5477 -9.5472 -9.5442 -9.5442 -9.4892 -9.4892 -9.4817 -9.4817 -9.4095 -9.4094 -2.0164 -2.0090 -2.0090 -2.0080 -1.9948 -1.9948 -1.9766 -1.9659 -1.9643 -1.9643 -1.9484 -1.9484 -1.2243 -1.2243 -1.1906 -1.1906 -1.1624 -1.1604 -1.1503 -1.1503 -1.1193 -1.1193 -1.1092 -1.1035 -1.0650 -1.0650 -1.0500 -1.0500 -1.0378 -1.0368 6.1261 6.1261 7.0362 7.0362 7.0541 7.0709 8.4090 8.4090 8.8111 8.8940 8.9492 8.9492 9.1594 9.2135 9.2135 9.2551 9.4149 9.4149 9.4226 9.4233 9.4233 9.4639 9.4833 9.5732 9.6251 9.6251 9.7567 9.7567 9.7818 9.8400 9.9149 9.9149 10.1971 10.1971 10.5433 10.5585 10.5585 10.5740 10.6394 10.6394 10.6760 10.6760 11.9988 12.0287 12.0287 12.0945 12.1711 12.1711 12.4817 12.4817 12.4841 12.4910 13.5099 13.5099 14.6750 14.6751 14.7113 14.7296 15.0781 15.0781 15.0900 15.0917 15.4547 15.4603 15.4603 15.4746 15.4807 15.4807 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 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 ( 5804 PWs) bands (ev): -29.9112 -29.9112 -29.9044 -29.9044 -29.9032 -29.9032 -10.9106 -10.9103 -10.9052 -10.9048 -10.8716 -10.8716 -9.5274 -9.5232 -9.5185 -9.5131 -9.4663 -9.4648 -9.4280 -9.4274 -9.4080 -9.4067 -9.4011 -9.4006 -2.0443 -2.0441 -2.0336 -2.0332 -1.9965 -1.9964 -1.9717 -1.9700 -1.9665 -1.9645 -1.9589 -1.9585 -1.2501 -1.2500 -1.2030 -1.2028 -1.1706 -1.1704 -1.1639 -1.1631 -1.1481 -1.1474 -1.0969 -1.0968 -1.0884 -1.0878 -1.0721 -1.0710 -1.0559 -1.0554 4.4090 4.4090 6.4823 6.4939 6.8649 6.8859 8.0736 8.0958 8.7069 8.7168 8.8115 8.8116 8.9471 8.9640 9.1285 9.1318 9.1941 9.2262 9.2769 9.2839 9.3906 9.4142 9.4557 9.4816 9.5581 9.5651 9.6664 9.6801 9.7646 9.7714 9.8119 9.8318 9.9308 9.9440 9.9820 10.0238 10.0749 10.0881 10.5989 10.6244 11.3480 11.3507 11.7000 11.7048 12.7722 12.7779 13.3535 13.3553 13.9675 13.9737 14.1242 14.1590 14.1968 14.2232 14.2327 14.2355 14.4009 14.4033 15.3371 15.3494 15.3715 15.4117 15.4743 15.4780 15.5747 15.6318 16.0215 16.0239 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 0.3912 0.2970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861 ( 5790 PWs) bands (ev): -29.9092 -29.9092 -29.9026 -29.9026 -29.9015 -29.9015 -10.9168 -10.9163 -10.9116 -10.9110 -10.8798 -10.8796 -9.5260 -9.5207 -9.5168 -9.5096 -9.4748 -9.4727 -9.4505 -9.4499 -9.4269 -9.4259 -9.4155 -9.4142 -2.0375 -2.0361 -2.0331 -2.0221 -1.9956 -1.9953 -1.9774 -1.9676 -1.9672 -1.9644 -1.9560 -1.9534 -1.2449 -1.2438 -1.1935 -1.1920 -1.1732 -1.1722 -1.1618 -1.1602 -1.1423 -1.1413 -1.1004 -1.0983 -1.0891 -1.0888 -1.0689 -1.0673 -1.0534 -1.0531 4.6455 4.6458 6.5943 6.6077 6.9137 6.9354 8.2680 8.2959 8.6828 8.7003 8.8536 8.8893 8.9553 8.9641 9.1278 9.2201 9.2602 9.2823 9.3098 9.3414 9.4175 9.4220 9.5117 9.5254 9.5535 9.6031 9.6604 9.7069 9.7278 9.7430 9.7606 9.8176 9.8950 9.9212 10.0156 10.0738 10.1287 10.2138 10.5948 10.6317 11.4855 11.5083 11.7924 11.8101 12.7434 12.7502 13.0296 13.0603 13.3410 13.3752 14.0384 14.0603 14.0992 14.1096 14.3488 14.3667 14.5466 14.5632 14.7725 14.7880 14.9818 15.0055 15.3169 15.3331 15.8795 15.9093 16.0731 16.0740 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 0.8418 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5723 ( 5782 PWs) bands (ev): -29.9046 -29.9046 -29.8985 -29.8985 -29.8975 -29.8975 -10.9319 -10.9313 -10.9262 -10.9259 -10.8992 -10.8990 -9.5313 -9.5266 -9.5211 -9.5147 -9.5049 -9.5019 -9.4922 -9.4907 -9.4660 -9.4625 -9.4229 -9.4217 -2.0260 -2.0220 -2.0203 -2.0082 -1.9950 -1.9947 -1.9810 -1.9683 -1.9671 -1.9611 -1.9511 -1.9476 -1.2323 -1.2314 -1.1831 -1.1813 -1.1750 -1.1710 -1.1533 -1.1531 -1.1317 -1.1303 -1.1087 -1.1016 -1.0817 -1.0812 -1.0542 -1.0538 -1.0490 -1.0484 5.3089 5.3097 6.8373 6.8525 7.0065 7.0297 8.6009 8.6856 8.7193 8.7256 8.8236 8.8587 9.1283 9.1612 9.1914 9.2582 9.3068 9.3453 9.3575 9.4696 9.5089 9.5183 9.5408 9.5487 9.5724 9.6150 9.6729 9.7075 9.7380 9.8109 9.8760 9.8910 9.9321 9.9429 10.0885 10.1261 10.3261 10.4419 10.6527 10.7130 11.4711 11.4805 11.7293 11.7748 12.1198 12.1354 12.5181 12.5441 12.8351 12.8574 13.3817 13.3885 13.7250 13.7443 14.3282 14.3491 14.5435 14.5650 14.9681 15.0072 15.0862 15.1085 15.2051 15.2352 15.5634 15.5822 15.7233 15.7368 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 0.0063 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8584 ( 5774 PWs) bands (ev): -29.9010 -29.9010 -29.8952 -29.8952 -29.8942 -29.8942 -10.9452 -10.9449 -10.9388 -10.9388 -10.9160 -10.9159 -9.5510 -9.5491 -9.5480 -9.5471 -9.5387 -9.5381 -9.4939 -9.4875 -9.4799 -9.4730 -9.4205 -9.4196 -2.0171 -2.0094 -2.0081 -2.0081 -1.9992 -1.9978 -1.9718 -1.9667 -1.9661 -1.9623 -1.9477 -1.9464 -1.2203 -1.2199 -1.1937 -1.1929 -1.1661 -1.1621 -1.1522 -1.1519 -1.1187 -1.1182 -1.1099 -1.1053 -1.0671 -1.0670 -1.0457 -1.0453 -1.0372 -1.0367 6.1573 6.1585 7.0176 7.0226 7.0653 7.0799 8.4911 8.4995 8.7905 8.8746 8.8942 8.9616 9.1038 9.1163 9.1629 9.2321 9.2645 9.3069 9.3357 9.3830 9.5111 9.5405 9.5591 9.5873 9.6058 9.6447 9.6602 9.7546 9.8002 9.8703 9.9249 9.9661 10.1947 10.2396 10.5162 10.5318 10.5594 10.5760 10.8088 10.8839 11.0516 11.0780 11.4583 11.4625 11.9481 11.9809 12.2650 12.2830 12.4391 12.4889 12.5916 12.6234 13.1410 13.1436 14.5719 14.5740 14.8415 14.8548 15.0631 15.0722 15.0868 15.1224 15.2804 15.2898 15.4907 15.5340 15.7592 15.7692 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 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 ( 5796 PWs) bands (ev): -29.9093 -29.9093 -29.9063 -29.9063 -29.9033 -29.9033 -10.9099 -10.9099 -10.8953 -10.8953 -10.8816 -10.8816 -9.5242 -9.5242 -9.4973 -9.4973 -9.4782 -9.4782 -9.4251 -9.4251 -9.4170 -9.4170 -9.4021 -9.4021 -2.0442 -2.0442 -2.0360 -2.0360 -1.9966 -1.9966 -1.9726 -1.9726 -1.9614 -1.9614 -1.9596 -1.9596 -1.2527 -1.2527 -1.2037 -1.2037 -1.1727 -1.1727 -1.1627 -1.1627 -1.1474 -1.1474 -1.0963 -1.0963 -1.0873 -1.0873 -1.0656 -1.0656 -1.0550 -1.0550 4.6603 4.6603 6.0191 6.0191 6.7965 6.7965 8.1922 8.1922 8.6622 8.6622 8.7394 8.7394 8.9763 8.9763 9.0608 9.0608 9.2169 9.2169 9.3609 9.3609 9.4106 9.4106 9.5485 9.5485 9.6108 9.6108 9.6173 9.6173 9.7017 9.7017 9.7162 9.7162 9.7909 9.7909 9.9938 9.9938 10.1454 10.1454 11.1357 11.1357 11.8045 11.8045 12.3788 12.3788 12.6372 12.6372 12.7416 12.7416 13.6995 13.6995 13.9368 13.9368 14.0013 14.0013 14.0778 14.0778 14.5066 14.5066 14.9641 14.9641 15.8074 15.8074 15.9307 15.9311 16.0529 16.0531 16.1900 16.1989 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 0.9999 0.9999 0.8593 0.8593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861 ( 5788 PWs) bands (ev): -29.9073 -29.9073 -29.9044 -29.9044 -29.9015 -29.9015 -10.9164 -10.9159 -10.9021 -10.9020 -10.8892 -10.8886 -9.5230 -9.5213 -9.4975 -9.4951 -9.4809 -9.4807 -9.4485 -9.4460 -9.4378 -9.4373 -9.4196 -9.4184 -2.0382 -2.0357 -2.0334 -2.0244 -1.9959 -1.9955 -1.9774 -1.9677 -1.9649 -1.9630 -1.9583 -1.9535 -1.2471 -1.2449 -1.1938 -1.1922 -1.1759 -1.1733 -1.1620 -1.1593 -1.1422 -1.1405 -1.0994 -1.0988 -1.0893 -1.0887 -1.0650 -1.0633 -1.0521 -1.0520 4.8766 4.8773 6.1894 6.1944 6.8494 6.8640 8.3198 8.3695 8.7215 8.7824 8.7996 8.8251 9.0240 9.0436 9.0979 9.1687 9.1834 9.2085 9.3038 9.3623 9.4079 9.4527 9.5420 9.5431 9.5549 9.5891 9.6202 9.6518 9.6926 9.7184 9.7268 9.7927 9.8104 9.8787 9.9474 10.0012 10.1026 10.1715 11.2142 11.2377 11.7119 11.7441 12.2684 12.2940 12.6915 12.7164 12.7706 12.8446 12.9975 13.0476 13.7676 13.7787 13.8598 13.8858 14.2013 14.2043 14.4862 14.4943 14.8253 14.8478 15.4022 15.4513 15.6952 15.7158 16.0357 16.0364 16.2383 16.2413 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 0.9959 0.9749 0.4190 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5723 ( 5786 PWs) bands (ev): -29.9029 -29.9029 -29.9002 -29.9002 -29.8975 -29.8975 -10.9315 -10.9311 -10.9187 -10.9183 -10.9070 -10.9062 -9.5285 -9.5248 -9.5133 -9.5092 -9.5054 -9.5039 -9.4886 -9.4827 -9.4654 -9.4643 -9.4370 -9.4358 -2.0262 -2.0221 -2.0184 -2.0088 -1.9969 -1.9962 -1.9788 -1.9695 -1.9662 -1.9612 -1.9526 -1.9464 -1.2314 -1.2295 -1.1862 -1.1830 -1.1775 -1.1689 -1.1545 -1.1541 -1.1314 -1.1279 -1.1079 -1.1039 -1.0835 -1.0829 -1.0551 -1.0512 -1.0461 -1.0453 5.4719 5.4738 6.6123 6.6230 6.9771 7.0014 8.5079 8.5772 8.7853 8.7897 8.9566 8.9717 9.0887 9.1696 9.1842 9.1907 9.2227 9.3077 9.4005 9.4146 9.4795 9.4990 9.5617 9.5788 9.5826 9.5995 9.6693 9.6925 9.7692 9.7885 9.8335 9.8343 9.8992 9.9203 10.0674 10.0948 10.2423 10.3364 11.2595 11.2982 11.2984 11.3558 11.8902 11.9027 12.0065 12.0550 12.6644 12.6894 12.8206 12.8556 13.1785 13.1943 13.6193 13.6522 14.0597 14.0766 14.7320 14.7663 14.9156 14.9230 15.2245 15.2248 15.3888 15.4489 15.4997 15.5021 15.6020 15.6092 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 0.9994 0.9965 0.0180 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8584 ( 5784 PWs) bands (ev): -29.8994 -29.8994 -29.8968 -29.8968 -29.8942 -29.8942 -10.9445 -10.9444 -10.9330 -10.9328 -10.9221 -10.9218 -9.5508 -9.5494 -9.5430 -9.5425 -9.5393 -9.5383 -9.4918 -9.4904 -9.4658 -9.4653 -9.4361 -9.4358 -2.0178 -2.0100 -2.0080 -2.0070 -2.0027 -2.0001 -1.9688 -1.9682 -1.9670 -1.9595 -1.9476 -1.9446 -1.2157 -1.2150 -1.1969 -1.1954 -1.1696 -1.1632 -1.1542 -1.1540 -1.1189 -1.1180 -1.1097 -1.1066 -1.0694 -1.0694 -1.0412 -1.0409 -1.0374 -1.0357 6.1886 6.1908 6.9973 7.0040 7.0818 7.0970 8.5214 8.5562 8.7993 8.8005 8.9200 8.9267 8.9771 9.0340 9.1767 9.2110 9.2998 9.3621 9.3803 9.3964 9.4820 9.4833 9.5661 9.6034 9.6140 9.6382 9.7401 9.7896 9.7962 9.8399 9.9241 9.9314 10.2720 10.3045 10.4439 10.4936 10.5071 10.5430 10.9489 10.9843 11.0390 11.0430 11.7798 11.7961 11.8823 11.8845 11.9145 11.9303 12.5326 12.6004 12.7496 12.7500 12.8259 12.8476 14.3396 14.3590 14.5393 14.5485 14.9351 14.9405 15.0039 15.0064 15.6231 15.6394 15.6796 15.7018 15.8335 15.8399 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 1.0000 1.0000 0.7715 0.7662 0.0123 0.0025 0.0000 0.0000 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 ( 5787 PWs) bands (ev): -29.9093 -29.9093 -29.9062 -29.9062 -29.9033 -29.9033 -10.9095 -10.9095 -10.8960 -10.8960 -10.8813 -10.8813 -9.5226 -9.5226 -9.5006 -9.5006 -9.4768 -9.4768 -9.4256 -9.4256 -9.4149 -9.4149 -9.4034 -9.4034 -2.0442 -2.0442 -2.0361 -2.0361 -1.9965 -1.9965 -1.9723 -1.9723 -1.9625 -1.9625 -1.9588 -1.9588 -1.2527 -1.2527 -1.2037 -1.2037 -1.1728 -1.1728 -1.1625 -1.1625 -1.1475 -1.1475 -1.0963 -1.0963 -1.0870 -1.0870 -1.0658 -1.0658 -1.0551 -1.0551 4.6492 4.6492 6.1999 6.1999 6.5288 6.5288 8.3889 8.3889 8.5732 8.5732 8.7438 8.7438 8.9709 8.9709 9.0760 9.0760 9.2116 9.2116 9.3472 9.3472 9.4244 9.4244 9.5350 9.5350 9.5896 9.5896 9.6538 9.6538 9.7069 9.7069 9.7126 9.7126 9.8607 9.8607 9.9459 9.9459 10.3939 10.3939 10.7874 10.7874 11.6077 11.6077 12.3563 12.3563 12.5560 12.5560 13.1162 13.1162 13.8480 13.8480 13.9142 13.9142 13.9606 13.9606 14.0923 14.0923 14.5056 14.5056 14.9303 14.9303 15.8236 15.8236 15.8769 15.8769 15.9736 15.9736 16.1970 16.1970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861 ( 5795 PWs) bands (ev): -29.9073 -29.9073 -29.9044 -29.9044 -29.9015 -29.9015 -10.9159 -10.9157 -10.9027 -10.9026 -10.8888 -10.8885 -9.5213 -9.5193 -9.5004 -9.5000 -9.4796 -9.4792 -9.4481 -9.4473 -9.4350 -9.4344 -9.4208 -9.4206 -2.0374 -2.0357 -2.0343 -2.0243 -1.9958 -1.9956 -1.9770 -1.9680 -1.9643 -1.9640 -1.9571 -1.9543 -1.2466 -1.2454 -1.1938 -1.1922 -1.1755 -1.1742 -1.1611 -1.1599 -1.1419 -1.1408 -1.0995 -1.0991 -1.0888 -1.0886 -1.0645 -1.0635 -1.0525 -1.0521 4.8672 4.8677 6.3493 6.3520 6.6365 6.6417 8.5205 8.5378 8.6177 8.6234 8.7984 8.8476 9.0042 9.0252 9.1150 9.1471 9.2041 9.2511 9.2848 9.3436 9.4010 9.4485 9.4967 9.5482 9.5580 9.5989 9.6335 9.6462 9.7005 9.7384 9.7643 9.7752 9.8317 9.8995 9.9486 9.9637 10.4801 10.4864 10.7610 10.7649 11.6833 11.6955 12.2675 12.3074 12.5735 12.5786 13.0033 13.0191 13.0673 13.0942 13.8230 13.8264 13.9099 13.9259 14.3498 14.3573 14.3834 14.3901 14.6760 14.6888 15.3863 15.4002 15.6813 15.6822 16.0873 16.0897 16.3606 16.3977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5723 ( 5775 PWs) bands (ev): -29.9029 -29.9029 -29.9001 -29.9001 -29.8975 -29.8975 -10.9313 -10.9310 -10.9188 -10.9187 -10.9067 -10.9062 -9.5252 -9.5222 -9.5164 -9.5155 -9.5044 -9.5032 -9.4892 -9.4836 -9.4619 -9.4616 -9.4379 -9.4376 -2.0263 -2.0212 -2.0194 -2.0088 -1.9967 -1.9964 -1.9786 -1.9679 -1.9674 -1.9620 -1.9510 -1.9478 -1.2309 -1.2299 -1.1850 -1.1834 -1.1780 -1.1696 -1.1544 -1.1543 -1.1303 -1.1286 -1.1081 -1.1041 -1.0833 -1.0829 -1.0545 -1.0512 -1.0461 -1.0459 5.4670 5.4681 6.7077 6.7126 6.8791 6.8916 8.6001 8.6263 8.7311 8.7425 8.9093 8.9410 9.1192 9.1372 9.1613 9.2003 9.2601 9.2737 9.3786 9.3993 9.4542 9.5014 9.5531 9.5639 9.5972 9.6135 9.7066 9.7249 9.7629 9.8018 9.8424 9.8670 9.9161 9.9299 10.0417 10.0628 10.6623 10.6689 10.7187 10.7416 11.3894 11.3935 12.0434 12.0734 12.1768 12.1829 12.4570 12.4605 12.7643 12.8236 13.2504 13.2596 13.4316 13.4406 14.4061 14.4167 14.5670 14.5823 14.9338 14.9403 15.3259 15.3266 15.4766 15.4773 15.5199 15.5318 15.6493 15.6793 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 0.5341 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8584 ( 5802 PWs) bands (ev): -29.8994 -29.8994 -29.8968 -29.8968 -29.8943 -29.8943 -10.9445 -10.9444 -10.9329 -10.9329 -10.9221 -10.9219 -9.5476 -9.5475 -9.5462 -9.5458 -9.5387 -9.5377 -9.4929 -9.4911 -9.4636 -9.4634 -9.4369 -9.4369 -2.0178 -2.0098 -2.0078 -2.0075 -2.0020 -2.0006 -1.9686 -1.9681 -1.9673 -1.9598 -1.9467 -1.9454 -1.2158 -1.2153 -1.1963 -1.1953 -1.1698 -1.1636 -1.1540 -1.1538 -1.1178 -1.1174 -1.1107 -1.1076 -1.0693 -1.0693 -1.0412 -1.0407 -1.0376 -1.0356 6.1881 6.1893 7.0159 7.0167 7.0678 7.0811 8.5907 8.5996 8.7331 8.7979 8.8097 8.8823 9.0244 9.1030 9.1141 9.1530 9.3244 9.3577 9.3806 9.3901 9.5103 9.5212 9.5684 9.5870 9.6334 9.6442 9.7241 9.7852 9.8068 9.8245 9.9292 9.9636 10.2947 10.3046 10.5099 10.5164 10.5322 10.5338 10.9919 11.0188 11.0245 11.0593 11.6453 11.6456 11.7058 11.7390 12.0132 12.0135 12.5742 12.6059 12.7829 12.8165 12.9276 12.9350 14.2936 14.3008 14.5472 14.5560 14.8650 14.8652 14.9324 14.9413 15.6426 15.6507 15.7292 15.7434 15.8599 15.8747 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 1.0000 1.0000 0.2269 0.0241 0.0000 0.0000 0.0000 0.0000 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 12.7662 ev ! total energy = -874.79429419 Ry Harris-Foulkes estimate = -874.79429413 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.69578162 Ry hartree contribution = 151.94591071 Ry xc contribution = -257.56764969 Ry ewald contribution = -630.47630654 Ry smearing contrib. (-TS) = -0.00046705 Ry convergence has been achieved in 11 iterations Writing output data file YInPd.save init_run : 12.76s CPU 23.39s WALL ( 1 calls) electrons : 271.35s CPU 278.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.64s CPU 8.39s WALL ( 1 calls) potinit : 0.48s CPU 1.80s WALL ( 1 calls) Called by electrons: c_bands : 218.18s CPU 222.42s WALL ( 12 calls) sum_band : 36.59s CPU 37.40s WALL ( 12 calls) v_of_rho : 0.47s CPU 1.16s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 0.43s CPU 0.83s WALL ( 12 calls) newd : 16.70s CPU 16.86s WALL ( 12 calls) mix_rho : 0.40s CPU 1.32s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.32s WALL ( 400 calls) cegterg : 211.64s CPU 215.58s WALL ( 192 calls) Called by sum_band: sum_band:bec : 4.18s CPU 4.25s WALL ( 192 calls) addusdens : 7.05s CPU 7.05s WALL ( 12 calls) Called by *egterg: h_psi : 96.33s CPU 97.72s WALL ( 761 calls) s_psi : 16.97s CPU 17.06s WALL ( 761 calls) g_psi : 0.15s CPU 0.13s WALL ( 553 calls) cdiaghg : 69.68s CPU 69.79s WALL ( 729 calls) cegterg:over : 14.82s CPU 14.76s WALL ( 553 calls) cegterg:upda : 3.70s CPU 3.74s WALL ( 553 calls) cegterg:last : 2.30s CPU 2.30s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 67.12s CPU 67.79s WALL ( 761 calls) h_psi:vnl : 29.09s CPU 29.76s WALL ( 761 calls) add_vuspsi : 12.32s CPU 12.80s WALL ( 761 calls) General routines calbec : 22.99s CPU 23.25s WALL ( 953 calls) fft : 1.34s CPU 2.25s WALL ( 366 calls) ffts : 0.06s CPU 0.15s WALL ( 96 calls) fftw : 70.37s CPU 71.07s WALL ( 277056 calls) interpolate : 0.43s CPU 0.54s WALL ( 96 calls) Parallel routines fft_scatter : 44.58s CPU 44.70s WALL ( 277518 calls) PWSCF : 4m56.55s CPU 5m54.75s WALL This run was terminated on: 22:49:29 17Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=