Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 10:46:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 85 37 10 4769 1351 202 Max 86 38 11 4774 1371 209 Sum 5489 2377 673 305347 87079 13133 bravais-lattice index = 14 lattice parameter (alat) = 11.2452 a.u. unit-cell volume = 1422.0035 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.245192 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 3 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 305347 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 87079 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 364, 140) NL pseudopotentials 0.91 Mb ( 182, 328) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4774) G-vector shells 0.01 Mb ( 1002) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.11 Mb ( 364, 560) Each subspace H/S matrix 4.79 Mb ( 560, 560) Each matrix 1.40 Mb ( 328, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 115.99743, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 101.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 16.8 secs total energy = -1203.07682278 Ry Harris-Foulkes estimate = -1204.04405203 Ry estimated scf accuracy < 1.21536432 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.6 total cpu time spent up to now is 28.1 secs total energy = -1202.39620924 Ry Harris-Foulkes estimate = -1205.11493914 Ry estimated scf accuracy < 8.58123140 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.5 total cpu time spent up to now is 37.2 secs total energy = -1203.78393646 Ry Harris-Foulkes estimate = -1203.81329038 Ry estimated scf accuracy < 0.07810455 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 5.2 total cpu time spent up to now is 47.9 secs total energy = -1203.79536486 Ry Harris-Foulkes estimate = -1203.80623278 Ry estimated scf accuracy < 0.02688695 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 3.1 total cpu time spent up to now is 55.7 secs total energy = -1203.80015454 Ry Harris-Foulkes estimate = -1203.80021465 Ry estimated scf accuracy < 0.00017380 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 5.9 total cpu time spent up to now is 68.8 secs total energy = -1203.80024905 Ry Harris-Foulkes estimate = -1203.80026498 Ry estimated scf accuracy < 0.00004443 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 75.9 secs total energy = -1203.80025552 Ry Harris-Foulkes estimate = -1203.80025558 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 86.2 secs total energy = -1203.80025574 Ry Harris-Foulkes estimate = -1203.80025576 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-11, avg # of iterations = 2.0 total cpu time spent up to now is 93.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10827 PWs) bands (ev): -73.5965 -73.5965 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -42.4171 -42.4171 -42.4168 -42.4168 -42.4168 -42.4168 -42.4158 -42.4158 -37.9697 -37.9697 -37.9697 -37.9697 -37.9683 -37.9683 -37.9683 -37.9683 -37.9264 -37.9264 -37.9255 -37.9255 -37.9249 -37.9249 -37.9249 -37.9249 -3.6460 -3.6460 -2.4106 -2.4106 -2.4106 -2.4106 -2.4104 -2.4104 0.8742 0.8742 0.8956 0.8956 0.8956 0.8956 1.6261 1.6261 5.2738 5.2738 5.2738 5.2738 5.3066 5.3066 6.3187 6.3187 6.3187 6.3187 6.4167 6.4167 6.5276 6.5276 6.5276 6.5276 6.5406 6.5406 6.5515 6.5515 6.5515 6.5515 7.2160 7.2160 7.3628 7.3628 7.4319 7.4319 7.4319 7.4319 7.5237 7.5237 7.5237 7.5237 7.9972 7.9972 8.0924 8.0924 8.0924 8.0924 8.2628 8.2628 8.2628 8.2628 8.3604 8.3604 8.4955 8.4955 8.4955 8.4955 8.7114 8.7114 8.7325 8.7325 8.7325 8.7325 8.7915 8.7915 9.2744 9.2744 9.4056 9.4056 9.4056 9.4056 11.1683 11.1683 11.1683 11.1683 11.2304 11.2304 13.0724 13.0724 13.8588 13.8588 13.8588 13.8588 13.9850 13.9850 14.7115 14.7115 14.7115 14.7115 14.9885 14.9885 15.1662 15.1662 15.1662 15.1662 17.5265 17.5265 18.0224 18.0224 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 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 0.2500 ( 10891 PWs) bands (ev): -73.5964 -73.5964 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -42.4170 -42.4170 -42.4169 -42.4169 -42.4167 -42.4167 -42.4160 -42.4160 -37.9696 -37.9696 -37.9695 -37.9695 -37.9684 -37.9684 -37.9684 -37.9684 -37.9263 -37.9263 -37.9255 -37.9255 -37.9251 -37.9250 -37.9250 -37.9249 -3.4815 -3.4813 -2.6195 -2.6190 -2.3679 -2.3668 -2.3466 -2.3458 0.6888 0.7033 0.8805 0.8856 1.0257 1.0435 1.3624 1.3708 5.3064 5.3171 5.3280 5.3457 5.3705 5.3726 5.9202 5.9329 5.9407 5.9468 6.3476 6.3595 6.4206 6.4361 6.4640 6.4855 6.5189 6.5194 6.5512 6.5653 6.7132 6.7432 6.7780 6.7929 7.1170 7.1554 7.3444 7.4083 7.6572 7.6848 7.7514 7.7783 7.9340 7.9467 7.9732 7.9799 8.1212 8.1570 8.2130 8.2176 8.3179 8.3464 8.3840 8.3868 8.5182 8.5207 8.5492 8.5686 8.5819 8.6031 8.6768 8.7119 8.7693 8.7885 8.9968 9.0148 9.1003 9.1218 9.3551 9.3602 9.5743 9.5976 9.9533 9.9552 11.1111 11.1273 11.4011 11.4028 11.5442 11.5728 13.1190 13.1235 13.3883 13.3989 13.5242 13.5718 13.8391 13.8611 14.1276 14.1362 14.4319 14.4548 14.7165 14.7608 14.9322 15.0000 15.0652 15.1412 17.6143 17.6410 17.7021 17.7436 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9758 0.8314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 10852 PWs) bands (ev): -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -42.4169 -42.4169 -42.4169 -42.4169 -42.4164 -42.4164 -42.4164 -42.4164 -37.9694 -37.9694 -37.9693 -37.9693 -37.9686 -37.9686 -37.9686 -37.9686 -37.9258 -37.9258 -37.9258 -37.9258 -37.9251 -37.9251 -37.9250 -37.9250 -3.0623 -3.0623 -3.0620 -3.0620 -2.3147 -2.3147 -2.3133 -2.3133 0.7367 0.7367 0.7528 0.7528 1.0975 1.0975 1.1184 1.1184 5.2400 5.2400 5.2525 5.2525 5.4308 5.4308 5.4331 5.4331 6.0040 6.0040 6.0112 6.0112 6.4552 6.4552 6.5097 6.5097 6.6048 6.6048 6.6385 6.6385 7.0228 7.0228 7.0449 7.0449 7.1627 7.1627 7.2100 7.2100 7.4572 7.4572 7.5045 7.5045 8.0585 8.0585 8.0593 8.0593 8.1843 8.1843 8.1941 8.1941 8.3119 8.3119 8.3718 8.3718 8.5655 8.5655 8.5737 8.5737 8.9496 8.9496 8.9554 8.9554 9.0928 9.0928 9.1036 9.1036 9.5163 9.5163 9.5601 9.5601 9.8687 9.8687 9.8820 9.8820 11.5524 11.5524 11.5596 11.5596 12.4591 12.4591 12.4684 12.4684 12.9428 12.9428 12.9554 12.9554 13.9787 13.9787 14.0096 14.0096 14.3121 14.3121 14.3802 14.3802 14.7696 14.7696 14.8294 14.8294 16.8941 16.8941 16.9000 16.9000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9565 0.9565 0.9287 0.9287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 10861 PWs) bands (ev): -73.5964 -73.5964 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -42.4170 -42.4169 -42.4168 -42.4168 -42.4167 -42.4167 -42.4161 -42.4161 -37.9695 -37.9695 -37.9693 -37.9693 -37.9686 -37.9686 -37.9684 -37.9684 -37.9261 -37.9261 -37.9255 -37.9255 -37.9252 -37.9252 -37.9250 -37.9250 -3.3258 -3.3256 -2.6008 -2.6003 -2.4644 -2.4638 -2.3347 -2.3344 0.5750 0.5847 0.8501 0.8625 1.0017 1.0137 1.1711 1.1821 5.2317 5.2496 5.3002 5.3050 5.4400 5.4613 5.8203 5.8432 5.9627 5.9742 6.0656 6.0952 6.1191 6.1479 6.2610 6.2663 6.5938 6.6355 6.7154 6.7462 6.7832 6.8079 6.9456 6.9865 7.1716 7.2151 7.2887 7.3213 7.5903 7.5947 7.8897 7.8991 8.0119 8.0255 8.0983 8.1264 8.1828 8.2325 8.2598 8.2742 8.3380 8.3783 8.4548 8.4567 8.5350 8.5418 8.5723 8.5960 8.7285 8.7663 8.8900 8.9316 9.0838 9.0855 9.1429 9.1690 9.2393 9.2881 9.4731 9.5405 9.6463 9.6765 10.0585 10.0894 11.2330 11.2711 11.3732 11.4090 11.8903 11.9396 12.9236 12.9426 13.1098 13.1438 13.1728 13.2325 13.5502 13.5846 13.9252 13.9398 14.1924 14.2162 14.6068 14.6311 14.8095 14.8570 15.1248 15.1336 17.3384 17.3447 17.5437 17.5472 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 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 0.2500-0.5000 ( 10878 PWs) bands (ev): -73.5964 -73.5964 -73.5964 -73.5964 -73.5963 -73.5963 -73.5963 -73.5963 -42.4169 -42.4169 -42.4168 -42.4168 -42.4165 -42.4165 -42.4165 -42.4165 -37.9694 -37.9694 -37.9693 -37.9693 -37.9686 -37.9686 -37.9686 -37.9686 -37.9258 -37.9258 -37.9258 -37.9258 -37.9252 -37.9252 -37.9251 -37.9251 -2.9397 -2.9397 -2.9388 -2.9388 -2.3813 -2.3813 -2.3787 -2.3787 0.6238 0.6238 0.6365 0.6365 1.0050 1.0050 1.0185 1.0185 5.3430 5.3430 5.3524 5.3524 5.4367 5.4367 5.4519 5.4519 5.7391 5.7391 5.7458 5.7458 6.1441 6.1441 6.1595 6.1595 6.8560 6.8560 6.8919 6.8919 7.1315 7.1315 7.1537 7.1537 7.2581 7.2581 7.3341 7.3341 7.6087 7.6087 7.6403 7.6403 8.0974 8.0974 8.1205 8.1205 8.2618 8.2618 8.3029 8.3029 8.4090 8.4090 8.4240 8.4240 8.5714 8.5714 8.6120 8.6120 8.9540 8.9540 9.0637 9.0637 9.0986 9.0986 9.1647 9.1647 9.5914 9.5914 9.6214 9.6214 10.1898 10.1898 10.2620 10.2620 11.4568 11.4568 11.4719 11.4719 12.2291 12.2291 12.2828 12.2828 12.8245 12.8245 12.8485 12.8485 13.3931 13.3931 13.4161 13.4161 14.4980 14.4980 14.5449 14.5449 14.9663 14.9663 15.0207 15.0207 17.1929 17.1929 17.2064 17.2064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 10880 PWs) bands (ev): -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -42.4167 -42.4167 -42.4167 -42.4167 -42.4166 -42.4166 -42.4166 -42.4166 -37.9693 -37.9693 -37.9693 -37.9693 -37.9687 -37.9687 -37.9687 -37.9687 -37.9257 -37.9257 -37.9257 -37.9257 -37.9252 -37.9252 -37.9252 -37.9252 -2.7274 -2.7274 -2.7274 -2.7274 -2.5364 -2.5364 -2.5364 -2.5364 0.4951 0.4951 0.4951 0.4951 0.9588 0.9588 0.9588 0.9588 5.2343 5.2343 5.2343 5.2343 5.2823 5.2823 5.2823 5.2823 5.8911 5.8911 5.8911 5.8911 5.9551 5.9551 5.9551 5.9551 7.0218 7.0218 7.0218 7.0218 7.2643 7.2643 7.2643 7.2643 7.7868 7.7868 7.7868 7.7868 7.8782 7.8782 7.8782 7.8782 8.0092 8.0092 8.0092 8.0092 8.0496 8.0496 8.0496 8.0496 8.4887 8.4887 8.4887 8.4887 8.5892 8.5892 8.5892 8.5892 8.8692 8.8692 8.8692 8.8692 8.9033 8.9033 8.9033 8.9033 10.1535 10.1535 10.1535 10.1535 10.3701 10.3701 10.3701 10.3701 11.7800 11.7800 11.7800 11.7800 12.0193 12.0193 12.0193 12.0193 12.6263 12.6263 12.6263 12.6263 13.0145 13.0145 13.0145 13.0145 14.6150 14.6150 14.6150 14.6150 14.7073 14.7073 14.7073 14.7073 17.3435 17.3435 17.3435 17.3435 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 10855 PWs) bands (ev): -73.5964 -73.5964 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -42.4169 -42.4169 -42.4168 -42.4167 -42.4167 -42.4167 -42.4162 -42.4162 -37.9695 -37.9694 -37.9693 -37.9692 -37.9688 -37.9688 -37.9684 -37.9683 -37.9261 -37.9260 -37.9255 -37.9255 -37.9252 -37.9251 -37.9251 -37.9250 -3.1802 -3.1799 -2.5661 -2.5649 -2.4753 -2.4741 -2.3804 -2.3799 0.4709 0.4770 0.7862 0.7973 0.8987 0.9038 1.0138 1.0223 5.1402 5.1411 5.3230 5.3355 5.4184 5.4228 5.7747 5.8065 5.9020 5.9102 5.9218 5.9423 6.2584 6.2641 6.2721 6.2771 6.3001 6.3060 6.6406 6.6531 6.7193 6.7252 7.2489 7.2603 7.5189 7.5699 7.6138 7.6362 7.8694 7.8759 8.0035 8.0283 8.0472 8.0601 8.1320 8.1438 8.2477 8.3018 8.3019 8.3028 8.3598 8.3975 8.4221 8.4605 8.4849 8.5155 8.5607 8.5608 8.7964 8.8449 8.9000 8.9388 9.1670 9.1795 9.1923 9.2287 9.2550 9.2761 9.6232 9.6551 9.8720 9.9264 9.9395 9.9557 11.1961 11.2112 11.5955 11.6073 12.1732 12.1933 12.7155 12.7540 12.7875 12.7965 13.1209 13.1404 13.5282 13.5373 13.6515 13.6549 13.9564 13.9621 14.4283 14.4447 14.9789 14.9987 15.0493 15.0539 17.0169 17.0271 17.3377 17.3508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4819 0.2798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 10884 PWs) bands (ev): -73.5964 -73.5964 -73.5964 -73.5964 -73.5963 -73.5963 -73.5963 -73.5963 -42.4168 -42.4168 -42.4168 -42.4168 -42.4165 -42.4165 -42.4165 -42.4165 -37.9694 -37.9694 -37.9692 -37.9692 -37.9690 -37.9690 -37.9683 -37.9683 -37.9260 -37.9260 -37.9255 -37.9255 -37.9253 -37.9253 -37.9251 -37.9251 -2.8310 -2.8310 -2.8299 -2.8299 -2.4091 -2.4091 -2.4066 -2.4066 0.5014 0.5014 0.5095 0.5095 0.8766 0.8766 0.8862 0.8862 5.1241 5.1241 5.1419 5.1419 5.5514 5.5514 5.5729 5.5729 5.7381 5.7381 5.7664 5.7664 6.1647 6.1647 6.1925 6.1925 6.7330 6.7330 6.7817 6.7817 7.2372 7.2372 7.2563 7.2563 7.5732 7.5732 7.6320 7.6320 7.8401 7.8401 7.8623 7.8623 8.1294 8.1294 8.1613 8.1613 8.2917 8.2917 8.3422 8.3422 8.4297 8.4297 8.4714 8.4714 8.6577 8.6577 8.7270 8.7270 8.8913 8.8913 8.9427 8.9427 9.2525 9.2525 9.2941 9.2941 9.4646 9.4646 9.4923 9.4923 10.1743 10.1743 10.2359 10.2359 11.4197 11.4197 11.4352 11.4352 12.1895 12.1895 12.2272 12.2272 12.8037 12.8037 12.8257 12.8257 13.3071 13.3071 13.3351 13.3351 14.4354 14.4354 14.4701 14.4701 14.8416 14.8416 14.8826 14.8826 17.0575 17.0575 17.0686 17.0686 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 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 = 0.2500-0.5000-0.5000 ( 10864 PWs) bands (ev): -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -73.5963 -42.4167 -42.4167 -42.4167 -42.4167 -42.4166 -42.4166 -42.4166 -42.4166 -37.9693 -37.9693 -37.9693 -37.9693 -37.9691 -37.9691 -37.9682 -37.9682 -37.9261 -37.9261 -37.9253 -37.9253 -37.9252 -37.9252 -37.9252 -37.9252 -2.6508 -2.6508 -2.6498 -2.6498 -2.5071 -2.5071 -2.5061 -2.5061 0.4063 0.4063 0.4063 0.4063 0.7324 0.7324 0.7324 0.7324 5.2152 5.2152 5.2236 5.2236 5.2391 5.2391 5.2561 5.2561 5.9536 5.9536 5.9845 5.9845 6.0036 6.0036 6.0172 6.0172 7.0290 7.0290 7.0661 7.0661 7.1272 7.1272 7.1372 7.1372 7.9385 7.9385 7.9871 7.9871 8.0005 8.0005 8.0245 8.0245 8.1997 8.1997 8.2410 8.2410 8.2525 8.2525 8.2921 8.2921 8.4248 8.4248 8.4447 8.4447 8.5158 8.5158 8.5279 8.5279 9.0124 9.0124 9.0219 9.0219 9.1463 9.1463 9.1615 9.1615 10.0562 10.0562 10.0726 10.0726 10.1456 10.1456 10.1691 10.1691 11.4120 11.4120 11.4268 11.4268 11.6050 11.6050 11.6123 11.6123 12.9037 12.9037 12.9147 12.9147 13.0043 13.0043 13.0184 13.0184 14.7151 14.7151 14.7371 14.7371 14.7886 14.7886 14.7954 14.7954 17.1152 17.1152 17.1250 17.1250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3157 0.3157 0.2130 0.2130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 11056 PWs) bands (ev): -73.5964 -73.5964 -73.5964 -73.5964 -73.5964 -73.5964 -73.5964 -73.5964 -42.4168 -42.4168 -42.4167 -42.4167 -42.4167 -42.4167 -42.4167 -42.4167 -37.9693 -37.9693 -37.9693 -37.9693 -37.9693 -37.9693 -37.9681 -37.9681 -37.9263 -37.9263 -37.9252 -37.9252 -37.9252 -37.9252 -37.9252 -37.9252 -2.5240 -2.5240 -2.5212 -2.5212 -2.5212 -2.5212 -2.5212 -2.5212 0.4150 0.4150 0.4150 0.4150 0.4150 0.4150 0.4151 0.4151 5.1913 5.1913 5.1913 5.1913 5.1913 5.1913 5.2142 5.2142 6.0429 6.0429 6.0912 6.0912 6.0912 6.0912 6.0912 6.0912 7.0731 7.0731 7.1143 7.1143 7.1143 7.1143 7.1143 7.1143 7.9880 7.9880 7.9880 7.9880 7.9880 7.9880 8.1000 8.1000 8.1580 8.1580 8.2378 8.2378 8.2378 8.2378 8.2378 8.2378 8.4785 8.4785 8.5189 8.5189 8.5189 8.5189 8.5189 8.5189 9.7403 9.7403 9.7403 9.7403 9.7403 9.7403 9.8601 9.8601 9.9525 9.9525 9.9817 9.9817 9.9817 9.9817 9.9817 9.9817 10.8969 10.8969 10.8969 10.8969 10.8969 10.8969 10.9583 10.9583 12.8884 12.8884 12.8884 12.8884 12.8884 12.8884 12.8950 12.8950 14.9021 14.9021 14.9057 14.9057 14.9057 14.9057 14.9057 14.9057 17.4819 17.4819 17.5868 17.5868 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 1.0000 1.0000 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 = 0.0000-0.5000 0.2500 ( 10878 PWs) bands (ev): -73.5964 -73.5964 -73.5964 -73.5964 -73.5963 -73.5963 -73.5963 -73.5963 -42.4169 -42.4169 -42.4168 -42.4168 -42.4165 -42.4165 -42.4164 -42.4164 -37.9695 -37.9695 -37.9690 -37.9690 -37.9689 -37.9689 -37.9685 -37.9685 -37.9259 -37.9259 -37.9255 -37.9255 -37.9254 -37.9254 -37.9250 -37.9250 -2.9400 -2.9400 -2.9392 -2.9392 -2.3800 -2.3800 -2.3781 -2.3781 0.5984 0.5984 0.6092 0.6092 1.0382 1.0382 1.0532 1.0532 5.0812 5.0812 5.0967 5.0967 5.4997 5.4997 5.5196 5.5196 5.9824 5.9824 6.0143 6.0143 6.1818 6.1818 6.2218 6.2218 6.7909 6.7909 6.8477 6.8477 7.1978 7.1978 7.2272 7.2272 7.2984 7.2984 7.3355 7.3355 7.4508 7.4508 7.5198 7.5198 7.9897 7.9897 8.0792 8.0792 8.2696 8.2696 8.3063 8.3063 8.4105 8.4105 8.4766 8.4766 8.6179 8.6179 8.6391 8.6391 8.9635 8.9635 9.0192 9.0192 9.1242 9.1242 9.1629 9.1629 9.5153 9.5153 9.5547 9.5547 10.1518 10.1518 10.1952 10.1952 11.5176 11.5176 11.5531 11.5531 12.3591 12.3591 12.4006 12.4006 12.9065 12.9065 12.9512 12.9512 13.5126 13.5126 13.5625 13.5625 14.3454 14.3454 14.3994 14.3994 14.6103 14.6103 14.6781 14.6781 17.2213 17.2213 17.2381 17.2381 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9543 0.9543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5945 ev ! total energy = -1203.80025575 Ry Harris-Foulkes estimate = -1203.80025575 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -589.38894981 Ry hartree contribution = 347.17649873 Ry xc contribution = -189.90574497 Ry ewald contribution = -771.68155137 Ry smearing contrib. (-TS) = -0.00050834 Ry convergence has been achieved in 9 iterations Writing output data file AsPdS.save init_run : 3.69s CPU 4.38s WALL ( 1 calls) electrons : 85.65s CPU 87.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.17s CPU 2.55s WALL ( 1 calls) potinit : 0.10s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 72.77s CPU 73.69s WALL ( 9 calls) sum_band : 10.03s CPU 10.38s WALL ( 9 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.17s CPU 0.18s WALL ( 10 calls) newd : 2.10s CPU 2.31s WALL ( 10 calls) mix_rho : 0.12s CPU 0.13s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 209 calls) cegterg : 70.28s CPU 71.17s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.12s WALL ( 99 calls) addusdens : 1.24s CPU 1.44s WALL ( 9 calls) Called by *egterg: h_psi : 39.53s CPU 40.13s WALL ( 454 calls) s_psi : 4.12s CPU 4.12s WALL ( 454 calls) g_psi : 0.07s CPU 0.07s WALL ( 344 calls) cdiaghg : 21.71s CPU 21.66s WALL ( 443 calls) cegterg:over : 2.18s CPU 2.37s WALL ( 344 calls) cegterg:upda : 1.09s CPU 1.15s WALL ( 344 calls) cegterg:last : 0.47s CPU 0.48s WALL ( 99 calls) Called by h_psi: h_psi:vloc : 34.41s CPU 34.73s WALL ( 454 calls) h_psi:vnl : 5.08s CPU 5.34s WALL ( 454 calls) add_vuspsi : 3.21s CPU 3.29s WALL ( 454 calls) General routines calbec : 2.51s CPU 2.78s WALL ( 553 calls) fft : 0.57s CPU 0.58s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 39.37s CPU 39.38s WALL ( 178720 calls) interpolate : 0.17s CPU 0.17s WALL ( 76 calls) Parallel routines fft_scatter : 28.52s CPU 25.35s WALL ( 179090 calls) PWSCF : 1m35.41s CPU 1m42.90s WALL This run was terminated on: 10:47:54 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=