Program PWSCF v.5.3.0 (svn rev. 11974) starts on 25Nov2016 at 10:42:26 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 89 38 10 5125 1443 214 Max 90 39 11 5132 1471 221 Sum 5753 2477 697 328285 93285 13949 bravais-lattice index = 14 lattice parameter (alat) = 11.5175 a.u. unit-cell volume = 1527.8295 (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)= 11.517502 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 As 5.00 74.92160 As( 1.00) Se 6.00 78.96000 Se( 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: 328285 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 93285 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 368, 140) NL pseudopotentials 0.70 Mb ( 184, 248) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5130) G-vector shells 0.01 Mb ( 1120) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 368, 560) Each subspace H/S matrix 4.79 Mb ( 560, 560) Each matrix 1.06 Mb ( 248, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 115.99726, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 87.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 22.9 secs total energy = -1202.42007666 Ry Harris-Foulkes estimate = -1203.61785379 Ry estimated scf accuracy < 1.45820057 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.5 total cpu time spent up to now is 41.1 secs total energy = -1201.22842408 Ry Harris-Foulkes estimate = -1205.13808718 Ry estimated scf accuracy < 13.28660137 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.2 total cpu time spent up to now is 54.4 secs total energy = -1203.30651854 Ry Harris-Foulkes estimate = -1203.33906766 Ry estimated scf accuracy < 0.08967706 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-05, avg # of iterations = 3.2 total cpu time spent up to now is 68.3 secs total energy = -1203.32319837 Ry Harris-Foulkes estimate = -1203.32423934 Ry estimated scf accuracy < 0.00238097 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 6.8 total cpu time spent up to now is 88.3 secs total energy = -1203.32374335 Ry Harris-Foulkes estimate = -1203.32393943 Ry estimated scf accuracy < 0.00051083 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 99.7 secs total energy = -1203.32379772 Ry Harris-Foulkes estimate = -1203.32381092 Ry estimated scf accuracy < 0.00003584 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.9 total cpu time spent up to now is 112.3 secs total energy = -1203.32380525 Ry Harris-Foulkes estimate = -1203.32380592 Ry estimated scf accuracy < 0.00000179 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 124.4 secs total energy = -1203.32380551 Ry Harris-Foulkes estimate = -1203.32380551 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 3.0 total cpu time spent up to now is 139.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11753 PWs) bands (ev): -73.8436 -73.8436 -73.8436 -73.8436 -73.8436 -73.8436 -73.8436 -73.8436 -42.6657 -42.6657 -42.6655 -42.6655 -42.6655 -42.6655 -42.6647 -42.6647 -38.2234 -38.2234 -38.2234 -38.2234 -38.2223 -38.2223 -38.2223 -38.2223 -38.1706 -38.1706 -38.1698 -38.1698 -38.1694 -38.1694 -38.1694 -38.1694 -3.9288 -3.9288 -2.7557 -2.7557 -2.7531 -2.7531 -2.7531 -2.7531 0.5768 0.5768 0.5883 0.5883 0.5883 0.5883 1.2266 1.2266 5.1172 5.1172 5.1172 5.1172 5.1242 5.1242 6.0518 6.0518 6.0518 6.0518 6.0971 6.0971 6.2157 6.2157 6.2157 6.2157 6.2647 6.2647 6.3639 6.3639 6.3639 6.3639 7.1729 7.1729 7.3020 7.3020 7.3020 7.3020 7.4311 7.4311 7.4899 7.4899 7.4899 7.4899 7.8002 7.8002 7.8803 7.8803 7.8803 7.8803 7.9790 7.9790 7.9790 7.9790 8.1369 8.1369 8.1904 8.1904 8.1904 8.1904 8.4480 8.4480 8.5700 8.5700 8.5700 8.5700 8.5994 8.5994 9.3802 9.3802 9.5377 9.5377 9.5377 9.5377 10.6662 10.6662 10.6662 10.6662 10.7271 10.7271 12.3948 12.3948 13.4784 13.4784 13.4784 13.4784 13.5367 13.5367 14.3599 14.3599 14.4489 14.4489 14.4489 14.4489 14.6065 14.6065 14.6065 14.6065 16.8436 16.8436 17.5682 17.5682 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 ( 11668 PWs) bands (ev): -73.8436 -73.8436 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -42.6656 -42.6656 -42.6655 -42.6655 -42.6654 -42.6653 -42.6649 -42.6648 -38.2234 -38.2234 -38.2232 -38.2232 -38.2224 -38.2224 -38.2224 -38.2224 -38.1704 -38.1704 -38.1698 -38.1698 -38.1695 -38.1695 -38.1694 -38.1694 -3.7774 -3.7772 -2.9809 -2.9807 -2.7160 -2.7139 -2.6729 -2.6702 0.3555 0.3638 0.5734 0.5806 0.7754 0.7864 1.0097 1.0193 5.1357 5.1429 5.1562 5.1756 5.2198 5.2297 5.7163 5.7641 5.7827 5.7891 6.0608 6.0609 6.1152 6.1298 6.2123 6.2228 6.2954 6.3014 6.3129 6.3363 6.4380 6.4568 6.6730 6.6910 7.1223 7.1884 7.3872 7.4239 7.4604 7.4905 7.5819 7.6227 7.7403 7.7598 7.8316 7.8387 7.8854 7.8978 7.9509 7.9522 8.0633 8.0899 8.1245 8.1479 8.2317 8.2577 8.2972 8.3081 8.3522 8.3566 8.4901 8.5044 8.5748 8.5764 8.8134 8.8243 9.0171 9.0368 9.3087 9.3588 9.4819 9.5371 10.0304 10.0356 10.7419 10.7568 10.9462 10.9477 11.0525 11.0726 12.5000 12.5065 13.0027 13.0151 13.2144 13.2152 13.5325 13.5371 13.6905 13.7315 13.8747 13.9176 14.3081 14.3738 14.4109 14.4183 14.4930 14.5424 17.1045 17.1368 17.2637 17.2801 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 0.0000-0.5000 ( 11652 PWs) bands (ev): -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -42.6656 -42.6656 -42.6655 -42.6655 -42.6651 -42.6651 -42.6651 -42.6651 -38.2233 -38.2233 -38.2230 -38.2230 -38.2225 -38.2225 -38.2225 -38.2225 -38.1701 -38.1701 -38.1700 -38.1700 -38.1696 -38.1696 -38.1694 -38.1694 -3.3924 -3.3924 -3.3921 -3.3921 -2.6596 -2.6596 -2.6566 -2.6566 0.3983 0.3983 0.4098 0.4098 0.8449 0.8449 0.8603 0.8603 5.0619 5.0619 5.0737 5.0737 5.3157 5.3157 5.3231 5.3231 5.7874 5.7874 5.8386 5.8386 6.2068 6.2068 6.2888 6.2888 6.3131 6.3131 6.3415 6.3415 6.8541 6.8541 6.8795 6.8795 7.0479 7.0479 7.1201 7.1201 7.3551 7.3551 7.4098 7.4098 7.8495 7.8495 7.8531 7.8531 7.9301 7.9301 7.9680 7.9680 8.0437 8.0437 8.1305 8.1305 8.2997 8.2997 8.3022 8.3022 8.7883 8.7883 8.7937 8.7937 8.8875 8.8875 8.9269 8.9269 9.4256 9.4256 9.4388 9.4388 9.6181 9.6181 9.6620 9.6620 11.3271 11.3271 11.3317 11.3317 11.8886 11.8886 11.8944 11.8944 12.6941 12.6941 12.7093 12.7093 13.5809 13.5809 13.6266 13.6266 13.7531 13.7531 13.7846 13.7846 14.2857 14.2857 14.3040 14.3040 16.4975 16.4975 16.4979 16.4979 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 0.5052 0.5052 0.4200 0.4200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11702 PWs) bands (ev): -73.8436 -73.8436 -73.8436 -73.8436 -73.8435 -73.8435 -73.8435 -73.8435 -42.6656 -42.6655 -42.6655 -42.6654 -42.6654 -42.6653 -42.6649 -42.6649 -38.2233 -38.2233 -38.2231 -38.2231 -38.2226 -38.2225 -38.2224 -38.2224 -38.1703 -38.1703 -38.1698 -38.1698 -38.1696 -38.1696 -38.1694 -38.1694 -3.6358 -3.6354 -2.9901 -2.9889 -2.7908 -2.7897 -2.6647 -2.6633 0.2495 0.2540 0.5329 0.5434 0.7680 0.7746 0.8728 0.8842 5.0698 5.0805 5.1437 5.1733 5.2885 5.3058 5.6870 5.6906 5.7411 5.7682 5.8910 5.9037 5.9365 5.9449 6.1023 6.1263 6.3320 6.3726 6.4141 6.4456 6.5583 6.5909 6.7773 6.8120 7.0676 7.1229 7.1895 7.2252 7.3966 7.4233 7.6919 7.7073 7.8179 7.8251 7.8702 7.9033 7.9114 7.9898 8.0001 8.0210 8.0742 8.1189 8.1858 8.1938 8.2595 8.3034 8.3220 8.3504 8.5685 8.6197 8.6508 8.7213 8.9012 8.9181 8.9930 9.0240 9.0945 9.1175 9.3550 9.3836 9.5528 9.5893 10.0760 10.0891 10.9373 10.9603 11.0575 11.0790 11.4681 11.4901 12.4650 12.4706 12.6624 12.6708 12.6865 12.7196 13.2056 13.2572 13.5341 13.5510 13.7558 13.7846 14.0627 14.0822 14.2547 14.2852 14.6106 14.6200 16.8888 16.8958 17.2282 17.2622 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 ( 11680 PWs) bands (ev): -73.8436 -73.8436 -73.8436 -73.8436 -73.8435 -73.8435 -73.8435 -73.8435 -42.6655 -42.6655 -42.6655 -42.6655 -42.6652 -42.6652 -42.6652 -42.6652 -38.2232 -38.2232 -38.2230 -38.2230 -38.2226 -38.2226 -38.2225 -38.2225 -38.1700 -38.1700 -38.1700 -38.1700 -38.1696 -38.1696 -38.1695 -38.1695 -3.2882 -3.2882 -3.2862 -3.2862 -2.7236 -2.7236 -2.7192 -2.7192 0.2985 0.2985 0.3080 0.3080 0.7752 0.7752 0.7845 0.7845 5.1840 5.1840 5.2122 5.2122 5.2995 5.2995 5.3222 5.3222 5.5686 5.5686 5.6025 5.6025 5.9791 5.9791 5.9998 5.9998 6.5808 6.5808 6.6055 6.6055 6.8634 6.8634 6.8879 6.8879 7.1545 7.1545 7.2570 7.2570 7.4186 7.4186 7.4612 7.4612 7.8354 7.8354 7.9005 7.9005 8.0083 8.0083 8.0588 8.0588 8.1612 8.1612 8.1911 8.1911 8.2939 8.2939 8.3574 8.3574 8.7512 8.7512 8.8302 8.8302 8.9700 8.9700 9.0225 9.0225 9.4678 9.4678 9.4967 9.4967 10.0201 10.0201 10.0556 10.0556 11.2444 11.2444 11.2699 11.2699 11.7318 11.7318 11.7665 11.7665 12.5175 12.5175 12.5505 12.5505 12.9150 12.9150 12.9321 12.9321 13.9331 13.9331 13.9601 13.9601 14.5417 14.5417 14.5576 14.5576 16.7981 16.7981 16.8271 16.8271 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 0.9978 0.9978 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11640 PWs) bands (ev): -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -42.6654 -42.6654 -42.6654 -42.6654 -42.6653 -42.6653 -42.6653 -42.6653 -38.2231 -38.2231 -38.2231 -38.2231 -38.2226 -38.2226 -38.2226 -38.2226 -38.1700 -38.1700 -38.1700 -38.1700 -38.1696 -38.1696 -38.1696 -38.1696 -3.1273 -3.1273 -3.1273 -3.1273 -2.8405 -2.8405 -2.8405 -2.8405 0.1849 0.1849 0.1849 0.1849 0.7445 0.7445 0.7445 0.7445 5.0697 5.0697 5.0697 5.0697 5.1902 5.1902 5.1902 5.1902 5.7116 5.7116 5.7116 5.7116 5.8251 5.8251 5.8251 5.8251 6.7959 6.7959 6.7959 6.7959 7.1011 7.1011 7.1011 7.1011 7.4338 7.4338 7.4338 7.4338 7.6299 7.6299 7.6299 7.6299 7.7765 7.7765 7.7765 7.7765 7.8807 7.8807 7.8807 7.8807 8.3036 8.3036 8.3036 8.3036 8.3837 8.3837 8.3837 8.3837 8.6288 8.6288 8.6288 8.6288 8.7140 8.7140 8.7140 8.7140 9.9187 9.9187 9.9187 9.9187 10.1304 10.1304 10.1304 10.1304 11.6197 11.6197 11.6197 11.6197 11.8223 11.8223 11.8223 11.8223 12.1938 12.1938 12.1938 12.1938 12.5196 12.5196 12.5196 12.5196 14.0884 14.0884 14.0884 14.0884 14.1225 14.1225 14.1225 14.1225 16.9663 16.9663 16.9663 16.9664 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 ( 11707 PWs) bands (ev): -73.8436 -73.8436 -73.8436 -73.8436 -73.8435 -73.8435 -73.8435 -73.8435 -42.6656 -42.6655 -42.6654 -42.6654 -42.6654 -42.6653 -42.6650 -42.6650 -38.2233 -38.2232 -38.2231 -38.2230 -38.2227 -38.2227 -38.2224 -38.2223 -38.1703 -38.1702 -38.1698 -38.1698 -38.1696 -38.1695 -38.1695 -38.1694 -3.5048 -3.5042 -2.9698 -2.9672 -2.8232 -2.8206 -2.6935 -2.6923 0.1655 0.1669 0.4610 0.4706 0.6908 0.6921 0.7538 0.7627 5.0227 5.0240 5.1295 5.1447 5.2688 5.2690 5.6090 5.6431 5.7448 5.7485 5.7779 5.7907 6.0399 6.0401 6.0873 6.1140 6.1632 6.1659 6.5032 6.5054 6.5056 6.5348 6.9863 7.0010 7.3294 7.3786 7.4052 7.4114 7.7156 7.7420 7.7468 7.8148 7.8228 7.8363 7.8728 7.8735 7.9863 8.0184 8.0441 8.0675 8.1177 8.1350 8.1418 8.2305 8.2362 8.2783 8.3944 8.3959 8.5994 8.6196 8.6549 8.6801 8.9399 8.9784 8.9985 9.0017 9.0616 9.0931 9.4710 9.4847 9.8064 9.8357 9.8425 9.8494 10.8524 10.8715 11.5109 11.5133 11.8296 11.8602 12.2568 12.2751 12.3829 12.3839 12.6286 12.6340 13.2012 13.2509 13.3166 13.3179 13.3307 13.3579 13.8533 13.8609 14.4069 14.4447 14.5079 14.5431 16.5392 16.5393 17.0057 17.0507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11706 PWs) bands (ev): -73.8436 -73.8436 -73.8436 -73.8436 -73.8435 -73.8435 -73.8435 -73.8435 -42.6655 -42.6655 -42.6654 -42.6654 -42.6652 -42.6652 -42.6652 -42.6652 -38.2232 -38.2232 -38.2230 -38.2230 -38.2228 -38.2228 -38.2223 -38.2223 -38.1702 -38.1702 -38.1698 -38.1698 -38.1697 -38.1697 -38.1695 -38.1695 -3.1939 -3.1939 -3.1920 -3.1920 -2.7579 -2.7579 -2.7541 -2.7541 0.2078 0.2078 0.2141 0.2141 0.6578 0.6578 0.6650 0.6650 4.9891 4.9891 5.0108 5.0108 5.3710 5.3710 5.3917 5.3917 5.6211 5.6211 5.6523 5.6523 5.9944 5.9944 6.0147 6.0147 6.5866 6.5866 6.6349 6.6349 7.0134 7.0134 7.0370 7.0370 7.3402 7.3402 7.4252 7.4252 7.6211 7.6211 7.6454 7.6454 7.8768 7.8768 7.9306 7.9306 8.0190 8.0190 8.0855 8.0855 8.1896 8.1896 8.2602 8.2602 8.3802 8.3802 8.4498 8.4498 8.6845 8.6845 8.7065 8.7065 9.0650 9.0650 9.0911 9.0911 9.2797 9.2797 9.3142 9.3142 9.9820 9.9820 10.0130 10.0130 11.1733 11.1733 11.1848 11.1848 11.9009 11.9009 11.9337 11.9337 12.3562 12.3562 12.3867 12.3867 13.0081 13.0081 13.0241 13.0241 13.8716 13.8716 13.9147 13.9147 14.2448 14.2448 14.3039 14.3039 16.6617 16.6617 16.6780 16.6780 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 ( 11696 PWs) bands (ev): -73.8436 -73.8436 -73.8436 -73.8436 -73.8435 -73.8435 -73.8435 -73.8435 -42.6654 -42.6654 -42.6653 -42.6653 -42.6653 -42.6653 -42.6653 -42.6653 -38.2231 -38.2231 -38.2231 -38.2231 -38.2229 -38.2229 -38.2222 -38.2222 -38.1703 -38.1703 -38.1697 -38.1697 -38.1696 -38.1696 -38.1696 -38.1696 -3.0513 -3.0513 -3.0501 -3.0501 -2.8397 -2.8397 -2.8383 -2.8383 0.1354 0.1354 0.1373 0.1373 0.5304 0.5304 0.5326 0.5326 5.0612 5.0612 5.0651 5.0651 5.1240 5.1240 5.1242 5.1242 5.8048 5.8048 5.8210 5.8210 5.8675 5.8675 5.8791 5.8791 6.8886 6.8886 6.9251 6.9251 6.9724 6.9724 6.9967 6.9967 7.5983 7.5983 7.6961 7.6961 7.7364 7.7364 7.7508 7.7508 7.9302 7.9302 8.0061 8.0061 8.0332 8.0332 8.0526 8.0526 8.1736 8.1736 8.1881 8.1881 8.3511 8.3511 8.3611 8.3611 8.7632 8.7632 8.7726 8.7726 8.8705 8.8705 8.8970 8.8970 9.8367 9.8367 9.8598 9.8598 9.9418 9.9418 9.9785 9.9785 11.1014 11.1014 11.1086 11.1086 11.2346 11.2346 11.2376 11.2376 12.6367 12.6367 12.6592 12.6592 12.7067 12.7067 12.7374 12.7374 14.1088 14.1088 14.1480 14.1480 14.1893 14.1893 14.2195 14.2195 16.7381 16.7381 16.7583 16.7583 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 0.9989 0.9989 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11656 PWs) bands (ev): -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -73.8435 -42.6654 -42.6654 -42.6653 -42.6653 -42.6653 -42.6653 -42.6653 -42.6653 -38.2231 -38.2231 -38.2231 -38.2231 -38.2231 -38.2231 -38.2221 -38.2221 -38.1704 -38.1704 -38.1696 -38.1696 -38.1696 -38.1696 -38.1696 -38.1696 -2.9075 -2.9075 -2.9036 -2.9036 -2.9036 -2.9036 -2.9036 -2.9036 0.2057 0.2057 0.2057 0.2057 0.2057 0.2057 0.2113 0.2113 5.0432 5.0432 5.0585 5.0585 5.0585 5.0585 5.0585 5.0585 5.9204 5.9204 5.9420 5.9420 5.9420 5.9420 5.9420 5.9420 6.9648 6.9648 7.0170 7.0170 7.0170 7.0170 7.0170 7.0170 7.7104 7.7104 7.7104 7.7104 7.7104 7.7104 7.8358 7.8358 7.8622 7.8622 7.9767 7.9767 7.9767 7.9767 7.9767 7.9767 8.2194 8.2194 8.2403 8.2403 8.2403 8.2403 8.2403 8.2403 9.5021 9.5021 9.5021 9.5021 9.5021 9.5021 9.7067 9.7067 9.7817 9.7817 9.8534 9.8534 9.8534 9.8534 9.8534 9.8534 10.3895 10.3895 10.3895 10.3895 10.3895 10.3895 10.4530 10.4530 12.6799 12.6799 12.6799 12.6799 12.6799 12.6799 12.6992 12.6992 14.2197 14.2197 14.2520 14.2520 14.2520 14.2520 14.2520 14.2520 17.2565 17.2565 17.4254 17.4254 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 ( 11680 PWs) bands (ev): -73.8436 -73.8436 -73.8436 -73.8436 -73.8435 -73.8435 -73.8435 -73.8435 -42.6655 -42.6655 -42.6655 -42.6655 -42.6652 -42.6652 -42.6651 -42.6651 -38.2233 -38.2233 -38.2228 -38.2228 -38.2228 -38.2228 -38.2224 -38.2224 -38.1701 -38.1701 -38.1698 -38.1698 -38.1697 -38.1697 -38.1694 -38.1694 -3.2880 -3.2880 -3.2870 -3.2870 -2.7221 -2.7221 -2.7191 -2.7191 0.2804 0.2804 0.2876 0.2876 0.8005 0.8005 0.8117 0.8117 4.9305 4.9305 4.9551 4.9551 5.3729 5.3729 5.3955 5.3955 5.7799 5.7799 5.8300 5.8300 6.0037 6.0037 6.0399 6.0399 6.6133 6.6133 6.6671 6.6671 6.9206 6.9206 6.9724 6.9724 7.1061 7.1061 7.1584 7.1584 7.3223 7.3223 7.3901 7.3901 7.7429 7.7429 7.8141 7.8141 7.9931 7.9931 8.0704 8.0704 8.1749 8.1749 8.2536 8.2536 8.3499 8.3499 8.3903 8.3903 8.7671 8.7671 8.8276 8.8276 8.9651 8.9651 9.0076 9.0076 9.3371 9.3371 9.3527 9.3527 9.9728 9.9728 9.9925 9.9925 11.3015 11.3015 11.3263 11.3263 11.9659 11.9659 12.0167 12.0167 12.5375 12.5375 12.6065 12.6065 13.1632 13.1632 13.2026 13.2026 13.7946 13.7946 13.8718 13.8718 13.9663 13.9663 14.0672 14.0672 16.8465 16.8465 16.8592 16.8592 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 0.8698 0.8698 0.5201 0.5201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.3274 ev ! total energy = -1203.32380552 Ry Harris-Foulkes estimate = -1203.32380552 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -614.62811423 Ry hartree contribution = 358.37665350 Ry xc contribution = -195.29758519 Ry ewald contribution = -751.77440754 Ry smearing contrib. (-TS) = -0.00035206 Ry convergence has been achieved in 9 iterations Writing output data file AsPdSe.save init_run : 5.84s CPU 7.69s WALL ( 1 calls) electrons : 123.28s CPU 131.10s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 4.56s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 108.26s CPU 113.63s WALL ( 9 calls) sum_band : 12.66s CPU 14.04s WALL ( 9 calls) v_of_rho : 0.28s CPU 0.33s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.26s CPU 0.31s WALL ( 10 calls) newd : 1.29s CPU 1.47s WALL ( 10 calls) mix_rho : 0.24s CPU 0.27s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 209 calls) cegterg : 106.36s CPU 111.64s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.67s WALL ( 99 calls) addusdens : 0.91s CPU 1.11s WALL ( 9 calls) Called by *egterg: h_psi : 67.65s CPU 71.59s WALL ( 433 calls) s_psi : 3.33s CPU 3.41s WALL ( 433 calls) g_psi : 0.06s CPU 0.06s WALL ( 323 calls) cdiaghg : 23.68s CPU 24.27s WALL ( 422 calls) cegterg:over : 6.20s CPU 6.68s WALL ( 323 calls) cegterg:upda : 1.55s CPU 1.61s WALL ( 323 calls) cegterg:last : 0.80s CPU 0.81s WALL ( 99 calls) Called by h_psi: h_psi:vloc : 61.51s CPU 64.84s WALL ( 433 calls) h_psi:vnl : 6.10s CPU 6.69s WALL ( 433 calls) add_vuspsi : 2.60s CPU 2.73s WALL ( 433 calls) General routines calbec : 4.57s CPU 5.21s WALL ( 532 calls) fft : 0.90s CPU 1.05s WALL ( 294 calls) ffts : 0.08s CPU 0.09s WALL ( 76 calls) fftw : 70.76s CPU 73.21s WALL ( 175480 calls) interpolate : 0.25s CPU 0.27s WALL ( 76 calls) Parallel routines fft_scatter : 69.06s CPU 61.25s WALL ( 175850 calls) PWSCF : 2m19.08s CPU 2m33.53s WALL This run was terminated on: 10:44:59 25Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=