Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:32 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 51 13 7685 2184 299 Max 120 52 14 7690 2206 306 Sum 8621 3729 997 553525 157871 21813 bravais-lattice index = 14 lattice parameter (alat) = 14.0974 a.u. unit-cell volume = 2576.6865 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 228.00 number of Kohn-Sham states= 274 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)= 14.097356 celldm(2)= 1.000000 celldm(3)= 0.919705 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 0.919705 ) 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 1.087305 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for In read from file: /users/gautes/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. # 3 for Pd read from file: /users/gautes/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 Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4598525 ) 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 ) ( 0.5000000 ) 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 ) ( 0.4598525 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4598525 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4598525 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4598525 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4598525 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4598525 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4598525 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3624350), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3624350), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3624350), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 553525 G-vectors FFT dimensions: ( 108, 108, 100) Smooth grid: 157871 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.35 Mb ( 562, 274) NL pseudopotentials 2.30 Mb ( 281, 536) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7690) G-vector shells 0.03 Mb ( 3706) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.40 Mb ( 562, 1096) Each subspace H/S matrix 0.51 Mb ( 182, 182) Each matrix 4.48 Mb ( 536, 2, 274) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 227.96790, renormalised to 228.00000 Starting wfc are 376 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 82.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 21.0 secs total energy = -2713.64705958 Ry Harris-Foulkes estimate = -2716.53448834 Ry estimated scf accuracy < 3.41124813 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 5.5 total cpu time spent up to now is 43.3 secs total energy = -2706.77375629 Ry Harris-Foulkes estimate = -2721.71596266 Ry estimated scf accuracy < 67.66462780 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.0 total cpu time spent up to now is 61.3 secs total energy = -2715.85802572 Ry Harris-Foulkes estimate = -2716.08598012 Ry estimated scf accuracy < 1.10475382 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 2.0 total cpu time spent up to now is 70.9 secs total energy = -2715.85242797 Ry Harris-Foulkes estimate = -2715.92978134 Ry estimated scf accuracy < 0.45460804 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 2.2 total cpu time spent up to now is 80.4 secs total energy = -2715.82236750 Ry Harris-Foulkes estimate = -2715.88625182 Ry estimated scf accuracy < 0.22747301 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-05, avg # of iterations = 5.5 total cpu time spent up to now is 93.2 secs total energy = -2715.85534688 Ry Harris-Foulkes estimate = -2715.85799812 Ry estimated scf accuracy < 0.00943041 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 8.0 total cpu time spent up to now is 114.6 secs total energy = -2715.85746339 Ry Harris-Foulkes estimate = -2715.85801105 Ry estimated scf accuracy < 0.00128938 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 3.8 total cpu time spent up to now is 127.4 secs total energy = -2715.85770271 Ry Harris-Foulkes estimate = -2715.85779631 Ry estimated scf accuracy < 0.00037754 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 137.1 secs total energy = -2715.85771267 Ry Harris-Foulkes estimate = -2715.85774027 Ry estimated scf accuracy < 0.00007291 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 3.8 total cpu time spent up to now is 149.6 secs total energy = -2715.85772753 Ry Harris-Foulkes estimate = -2715.85772837 Ry estimated scf accuracy < 0.00000251 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 4.2 total cpu time spent up to now is 164.6 secs total energy = -2715.85772810 Ry Harris-Foulkes estimate = -2715.85772841 Ry estimated scf accuracy < 0.00000111 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-10, avg # of iterations = 2.0 total cpu time spent up to now is 174.1 secs total energy = -2715.85772818 Ry Harris-Foulkes estimate = -2715.85772821 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 188.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19739 PWs) bands (ev): -71.4886 -71.4886 -71.4881 -71.4881 -71.4856 -71.4856 -71.4853 -71.4853 -71.4780 -71.4780 -71.4780 -71.4780 -71.4751 -71.4751 -71.4751 -71.4751 -40.3224 -40.3224 -40.3214 -40.3214 -40.3127 -40.3127 -40.3116 -40.3116 -40.2959 -40.2959 -40.2942 -40.2942 -40.2857 -40.2857 -40.2840 -40.2840 -35.9015 -35.9015 -35.8998 -35.8998 -35.8894 -35.8894 -35.8864 -35.8864 -35.8541 -35.8541 -35.8510 -35.8510 -35.8217 -35.8217 -35.8190 -35.8190 -35.8152 -35.8152 -35.8143 -35.8143 -35.8002 -35.8002 -35.7999 -35.7999 -35.7984 -35.7984 -35.7955 -35.7955 -35.7933 -35.7933 -35.7921 -35.7921 -1.1722 -1.1722 -1.1657 -1.1657 -1.1404 -1.1404 -1.1391 -1.1391 -1.1308 -1.1308 -1.1256 -1.1256 -1.1253 -1.1253 -1.1164 -1.1164 -0.3436 -0.3436 -0.3436 -0.3436 -0.3356 -0.3356 -0.3271 -0.3271 -0.2901 -0.2901 -0.2771 -0.2771 -0.2761 -0.2761 -0.2609 -0.2609 -0.2475 -0.2475 -0.2417 -0.2417 -0.2336 -0.2336 -0.2287 -0.2287 5.3539 5.3539 6.8366 6.8366 7.9153 7.9153 8.2054 8.2054 8.2854 8.2854 8.4814 8.4814 8.5848 8.5848 8.5912 8.5912 8.6225 8.6225 8.6539 8.6539 8.8336 8.8336 8.8908 8.8908 8.8933 8.8933 8.9249 8.9249 9.0560 9.0560 9.0810 9.0810 9.3100 9.3100 9.3332 9.3332 9.3569 9.3569 9.3576 9.3576 9.3743 9.3743 9.3998 9.3998 9.4292 9.4292 9.5617 9.5617 9.7129 9.7129 9.7900 9.7900 9.7948 9.7948 9.9314 9.9314 9.9442 9.9442 9.9806 9.9806 10.0539 10.0539 10.0649 10.0649 10.1329 10.1329 10.1639 10.1639 10.1712 10.1712 10.1730 10.1730 10.2799 10.2799 10.3273 10.3273 10.5510 10.5510 10.6225 10.6225 10.6312 10.6312 10.6854 10.6854 10.7513 10.7513 10.7591 10.7591 10.7865 10.7865 11.2077 11.2077 11.2154 11.2154 11.3488 11.3488 11.5724 11.5724 11.6632 11.6632 11.6911 11.6911 11.9050 11.9050 12.2436 12.2436 12.3118 12.3118 12.3846 12.3846 12.3861 12.3861 12.4494 12.4494 12.6400 12.6400 12.9117 12.9117 12.9462 12.9462 13.3286 13.3286 13.3967 13.3967 13.5719 13.5719 13.6533 13.6533 14.1012 14.1012 14.1821 14.1821 14.2622 14.2622 14.3486 14.3486 14.5115 14.5115 14.5857 14.5857 14.6313 14.6313 14.9576 14.9576 15.3350 15.3350 15.3732 15.3732 15.4467 15.4467 15.4658 15.4658 15.4791 15.4791 15.6139 15.6139 15.7854 15.7854 15.8595 15.8595 15.8891 15.8891 15.9433 15.9433 16.0855 16.0855 16.3951 16.3951 16.5918 16.5920 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1922 0.1922 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3624 ( 19792 PWs) bands (ev): -71.4884 -71.4884 -71.4882 -71.4882 -71.4855 -71.4855 -71.4854 -71.4854 -71.4780 -71.4780 -71.4780 -71.4780 -71.4751 -71.4751 -71.4751 -71.4751 -40.3220 -40.3220 -40.3215 -40.3215 -40.3125 -40.3125 -40.3120 -40.3120 -40.2954 -40.2954 -40.2945 -40.2945 -40.2854 -40.2854 -40.2846 -40.2846 -35.9008 -35.9008 -35.9000 -35.9000 -35.8888 -35.8888 -35.8873 -35.8873 -35.8526 -35.8526 -35.8510 -35.8510 -35.8218 -35.8218 -35.8204 -35.8204 -35.8147 -35.8147 -35.8143 -35.8143 -35.8006 -35.8006 -35.8005 -35.8005 -35.7974 -35.7974 -35.7960 -35.7960 -35.7931 -35.7931 -35.7925 -35.7925 -1.1562 -1.1562 -1.1520 -1.1520 -1.1407 -1.1407 -1.1349 -1.1349 -1.1341 -1.1341 -1.1269 -1.1269 -1.1239 -1.1239 -1.1196 -1.1196 -0.3226 -0.3226 -0.3198 -0.3198 -0.3161 -0.3161 -0.3082 -0.3082 -0.2854 -0.2854 -0.2781 -0.2781 -0.2767 -0.2767 -0.2690 -0.2690 -0.2674 -0.2674 -0.2659 -0.2659 -0.2651 -0.2651 -0.2623 -0.2623 5.7595 5.7595 6.8723 6.8723 7.0707 7.0707 7.7049 7.7049 8.4839 8.4839 8.6338 8.6338 8.7214 8.7214 8.7808 8.7808 8.7900 8.7900 8.8174 8.8174 8.9169 8.9169 8.9297 8.9297 9.0285 9.0285 9.0411 9.0411 9.1267 9.1267 9.1461 9.1461 9.1684 9.1684 9.3166 9.3166 9.3524 9.3524 9.4050 9.4050 9.4518 9.4518 9.4752 9.4752 9.4978 9.4978 9.5375 9.5375 9.6856 9.6856 9.6884 9.6884 9.7339 9.7339 9.8224 9.8224 9.8306 9.8306 9.9842 9.9842 9.9879 9.9879 10.1752 10.1752 10.1852 10.1852 10.2594 10.2594 10.2657 10.2657 10.3312 10.3312 10.3358 10.3358 10.3620 10.3620 10.4499 10.4499 10.5019 10.5019 10.5039 10.5039 10.5786 10.5786 10.7065 10.7065 10.7772 10.7772 10.8421 10.8421 10.9080 10.9080 11.1152 11.1152 11.1155 11.1155 11.2324 11.2324 11.2881 11.2881 11.8365 11.8365 11.9029 11.9029 12.1817 12.1817 12.2064 12.2064 12.2937 12.2937 12.4180 12.4180 12.4580 12.4580 13.0067 13.0067 13.0515 13.0515 13.4723 13.4723 13.7149 13.7149 14.0084 14.0084 14.0656 14.0656 14.0967 14.0967 14.2277 14.2277 14.4089 14.4089 14.4446 14.4446 14.5054 14.5054 14.5214 14.5214 14.5694 14.5694 14.6075 14.6075 14.6727 14.6727 14.7605 14.7605 14.8949 14.8949 14.9414 14.9414 14.9536 14.9536 15.1565 15.1565 15.5167 15.5167 15.5270 15.5270 15.7419 15.7419 15.7498 15.7498 15.8036 15.8036 15.8203 15.8203 16.1011 16.1011 16.1618 16.1618 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 19724 PWs) bands (ev): -71.4885 -71.4885 -71.4882 -71.4882 -71.4855 -71.4855 -71.4853 -71.4853 -71.4780 -71.4780 -71.4780 -71.4780 -71.4751 -71.4751 -71.4751 -71.4751 -40.3222 -40.3222 -40.3217 -40.3217 -40.3124 -40.3124 -40.3118 -40.3118 -40.2955 -40.2955 -40.2946 -40.2946 -40.2853 -40.2853 -40.2844 -40.2844 -35.9011 -35.9011 -35.9003 -35.9003 -35.8886 -35.8886 -35.8872 -35.8872 -35.8533 -35.8533 -35.8518 -35.8518 -35.8210 -35.8210 -35.8197 -35.8197 -35.8150 -35.8150 -35.8145 -35.8145 -35.8001 -35.8001 -35.8000 -35.8000 -35.7977 -35.7977 -35.7962 -35.7962 -35.7930 -35.7930 -35.7924 -35.7924 -1.1705 -1.1705 -1.1672 -1.1672 -1.1381 -1.1381 -1.1357 -1.1357 -1.1333 -1.1333 -1.1289 -1.1289 -1.1230 -1.1230 -1.1185 -1.1185 -0.3417 -0.3417 -0.3394 -0.3394 -0.3374 -0.3374 -0.3312 -0.3312 -0.2866 -0.2866 -0.2800 -0.2800 -0.2723 -0.2723 -0.2646 -0.2646 -0.2465 -0.2465 -0.2437 -0.2437 -0.2324 -0.2324 -0.2300 -0.2300 5.6804 5.6804 6.4419 6.4419 7.9005 7.9005 8.0259 8.0259 8.2139 8.2139 8.2786 8.2786 8.5461 8.5461 8.6129 8.6129 8.7150 8.7150 8.7653 8.7653 8.7876 8.7876 8.9658 8.9658 9.0337 9.0337 9.0614 9.0614 9.1208 9.1208 9.1362 9.1362 9.1715 9.1715 9.2054 9.2054 9.2401 9.2401 9.2885 9.2885 9.3271 9.3271 9.4014 9.4014 9.4248 9.4248 9.4854 9.4854 9.5511 9.5511 9.6153 9.6153 9.7531 9.7531 9.8490 9.8490 9.9375 9.9375 10.0422 10.0422 10.1015 10.1015 10.1417 10.1417 10.2242 10.2242 10.2265 10.2265 10.3203 10.3203 10.3524 10.3524 10.3911 10.3911 10.5297 10.5297 10.5906 10.5906 10.5993 10.5993 10.6285 10.6285 10.6656 10.6656 10.7191 10.7191 10.9160 10.9160 10.9701 10.9701 11.1200 11.1200 11.2152 11.2152 11.5219 11.5219 11.5868 11.5868 11.6081 11.6081 11.6331 11.6331 11.8238 11.8238 11.8758 11.8758 12.0936 12.0936 12.4668 12.4668 12.6081 12.6081 12.6685 12.6685 12.9304 12.9304 12.9903 12.9903 13.1570 13.1570 13.2258 13.2258 13.2617 13.2617 13.4574 13.4574 13.5290 13.5290 13.8112 13.8112 13.9044 13.9044 14.3154 14.3154 14.3468 14.3468 14.9049 14.9049 15.0551 15.0551 15.0658 15.0658 15.0758 15.0758 15.2409 15.2409 15.2508 15.2508 15.3259 15.3259 15.4003 15.4003 15.4554 15.4554 15.4591 15.4591 15.7465 15.7465 15.9372 15.9372 15.9750 15.9750 15.9992 15.9992 16.0593 16.0593 16.1837 16.1837 16.2091 16.2091 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.8473 0.8473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3624 ( 19720 PWs) bands (ev): -71.4884 -71.4884 -71.4882 -71.4882 -71.4855 -71.4855 -71.4854 -71.4854 -71.4780 -71.4780 -71.4780 -71.4780 -71.4751 -71.4751 -71.4751 -71.4751 -40.3220 -40.3220 -40.3215 -40.3215 -40.3125 -40.3125 -40.3120 -40.3120 -40.2952 -40.2952 -40.2947 -40.2947 -40.2852 -40.2852 -40.2848 -40.2848 -35.9008 -35.9008 -35.8999 -35.8999 -35.8886 -35.8886 -35.8876 -35.8876 -35.8522 -35.8522 -35.8514 -35.8514 -35.8215 -35.8215 -35.8208 -35.8208 -35.8146 -35.8146 -35.8143 -35.8143 -35.8005 -35.8005 -35.8005 -35.8005 -35.7971 -35.7971 -35.7964 -35.7964 -35.7930 -35.7930 -35.7927 -35.7927 -1.1552 -1.1552 -1.1530 -1.1530 -1.1395 -1.1395 -1.1366 -1.1366 -1.1313 -1.1313 -1.1262 -1.1262 -1.1249 -1.1249 -1.1212 -1.1212 -0.3210 -0.3210 -0.3182 -0.3182 -0.3164 -0.3164 -0.3110 -0.3110 -0.2826 -0.2826 -0.2780 -0.2780 -0.2752 -0.2752 -0.2698 -0.2698 -0.2688 -0.2688 -0.2665 -0.2665 -0.2651 -0.2651 -0.2633 -0.2633 6.0528 6.0528 6.7202 6.7202 7.0465 7.0465 7.4471 7.4471 8.4419 8.4419 8.5132 8.5132 8.6276 8.6276 8.7668 8.7668 8.8063 8.8063 8.8529 8.8529 8.8867 8.8867 9.0037 9.0037 9.0705 9.0705 9.0933 9.0933 9.1330 9.1330 9.2085 9.2085 9.2346 9.2346 9.3298 9.3298 9.3419 9.3419 9.4052 9.4052 9.4366 9.4366 9.4867 9.4867 9.4957 9.4957 9.5570 9.5570 9.6157 9.6157 9.6551 9.6551 9.7001 9.7001 9.7445 9.7445 9.8385 9.8385 9.8734 9.8734 10.0015 10.0015 10.0419 10.0419 10.1201 10.1201 10.1948 10.1948 10.2178 10.2178 10.2742 10.2742 10.3815 10.3815 10.4554 10.4554 10.5569 10.5569 10.5968 10.5968 10.6249 10.6249 10.6562 10.6562 10.6967 10.6967 10.7536 10.7536 10.8314 10.8314 10.9425 10.9425 11.0748 11.0748 11.2351 11.2351 11.3759 11.3759 11.4052 11.4052 11.5468 11.5468 11.6674 11.6674 12.0900 12.0900 12.3597 12.3597 12.4816 12.4816 12.7998 12.7998 12.9039 12.9039 13.1615 13.1615 13.2918 13.2918 13.4116 13.4116 13.4930 13.4930 13.6129 13.6129 13.6686 13.6686 13.8132 13.8132 13.9101 13.9101 13.9428 13.9428 14.3809 14.3809 14.4343 14.4343 14.5048 14.5048 14.7461 14.7461 14.9242 14.9242 14.9466 14.9466 15.0378 15.0378 15.0474 15.0474 15.2292 15.2292 15.2666 15.2666 15.3424 15.3424 15.3637 15.3637 15.5013 15.5013 15.6423 15.6423 15.6885 15.6885 15.7835 15.7835 15.9376 15.9376 15.9782 15.9782 16.2096 16.2096 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9874 0.0116 0.0116 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 19718 PWs) bands (ev): -71.4884 -71.4884 -71.4883 -71.4883 -71.4854 -71.4854 -71.4854 -71.4854 -71.4780 -71.4780 -71.4780 -71.4780 -71.4751 -71.4751 -71.4751 -71.4751 -40.3221 -40.3221 -40.3218 -40.3218 -40.3122 -40.3122 -40.3120 -40.3120 -40.2953 -40.2953 -40.2949 -40.2949 -40.2851 -40.2851 -40.2846 -40.2846 -35.9009 -35.9009 -35.9005 -35.9005 -35.8882 -35.8882 -35.8875 -35.8875 -35.8530 -35.8530 -35.8522 -35.8522 -35.8207 -35.8207 -35.8200 -35.8200 -35.8148 -35.8148 -35.8146 -35.8146 -35.8000 -35.8000 -35.8000 -35.8000 -35.7973 -35.7973 -35.7966 -35.7966 -35.7929 -35.7929 -35.7926 -35.7926 -1.1697 -1.1697 -1.1680 -1.1680 -1.1380 -1.1380 -1.1362 -1.1362 -1.1320 -1.1320 -1.1295 -1.1295 -1.1220 -1.1220 -1.1197 -1.1197 -0.3406 -0.3406 -0.3386 -0.3386 -0.3372 -0.3372 -0.3332 -0.3332 -0.2851 -0.2851 -0.2818 -0.2818 -0.2706 -0.2706 -0.2668 -0.2668 -0.2459 -0.2459 -0.2444 -0.2444 -0.2314 -0.2314 -0.2302 -0.2302 5.9623 5.9623 6.4226 6.4226 7.8592 7.8592 7.8688 7.8688 7.9266 7.9266 8.0662 8.0662 8.5116 8.5116 8.5558 8.5558 8.7545 8.7545 8.7847 8.7847 8.8037 8.8037 8.8698 8.8698 8.9060 8.9060 8.9562 8.9562 8.9843 8.9843 9.0172 9.0172 9.0940 9.0940 9.1028 9.1028 9.3224 9.3224 9.3355 9.3355 9.4355 9.4355 9.5313 9.5313 9.5651 9.5651 9.5848 9.5848 9.6205 9.6205 9.7012 9.7012 9.8633 9.8633 9.9125 9.9125 9.9812 9.9812 9.9988 9.9988 10.0420 10.0420 10.1174 10.1174 10.1693 10.1693 10.1897 10.1897 10.2344 10.2344 10.3364 10.3364 10.3809 10.3809 10.4596 10.4596 10.5396 10.5396 10.5875 10.5875 10.6719 10.6719 10.6920 10.6920 10.7958 10.7958 10.8280 10.8280 10.9949 10.9949 11.3413 11.3413 11.3796 11.3796 11.5498 11.5498 11.6503 11.6503 11.8551 11.8551 12.0019 12.0019 12.0720 12.0720 12.0892 12.0892 12.2926 12.2926 12.6038 12.6038 12.6110 12.6110 12.7182 12.7182 12.7655 12.7655 12.8484 12.8484 13.0687 13.0687 13.1020 13.1020 13.2687 13.2687 13.3042 13.3042 13.4767 13.4767 13.7759 13.7759 14.1210 14.1210 14.2417 14.2417 14.2618 14.2618 14.3960 14.3960 14.5682 14.5682 14.9792 14.9792 15.0606 15.0606 15.0771 15.0771 15.3056 15.3056 15.4004 15.4004 15.4941 15.4941 15.5336 15.5336 15.5922 15.5922 15.6466 15.6466 15.7136 15.7136 15.8240 15.8240 16.0951 16.0951 16.1213 16.1213 16.1718 16.1718 16.2991 16.2991 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.3624 ( 19716 PWs) bands (ev): -71.4883 -71.4883 -71.4883 -71.4883 -71.4855 -71.4855 -71.4854 -71.4854 -71.4780 -71.4780 -71.4780 -71.4780 -71.4751 -71.4751 -71.4751 -71.4751 -40.3219 -40.3219 -40.3216 -40.3216 -40.3124 -40.3124 -40.3121 -40.3121 -40.2950 -40.2950 -40.2948 -40.2948 -40.2851 -40.2851 -40.2849 -40.2849 -35.9006 -35.9006 -35.9001 -35.9001 -35.8884 -35.8884 -35.8878 -35.8878 -35.8520 -35.8520 -35.8516 -35.8516 -35.8213 -35.8213 -35.8210 -35.8210 -35.8145 -35.8145 -35.8144 -35.8144 -35.8005 -35.8005 -35.8005 -35.8005 -35.7969 -35.7969 -35.7966 -35.7966 -35.7929 -35.7929 -35.7928 -35.7928 -1.1547 -1.1547 -1.1536 -1.1536 -1.1389 -1.1389 -1.1375 -1.1375 -1.1298 -1.1298 -1.1274 -1.1274 -1.1240 -1.1240 -1.1220 -1.1220 -0.3202 -0.3202 -0.3187 -0.3187 -0.3153 -0.3153 -0.3124 -0.3124 -0.2814 -0.2814 -0.2791 -0.2791 -0.2742 -0.2742 -0.2716 -0.2716 -0.2691 -0.2691 -0.2671 -0.2671 -0.2641 -0.2641 -0.2627 -0.2627 6.2942 6.2942 6.6809 6.6809 7.1583 7.1583 7.3660 7.3660 8.1457 8.1457 8.2817 8.2817 8.5015 8.5015 8.5679 8.5679 8.7151 8.7151 8.8442 8.8442 8.9702 8.9702 9.0187 9.0187 9.0557 9.0557 9.0983 9.0983 9.1819 9.1819 9.2331 9.2331 9.2822 9.2822 9.3387 9.3387 9.3610 9.3610 9.4071 9.4071 9.4447 9.4447 9.5034 9.5034 9.5448 9.5448 9.5939 9.5939 9.6416 9.6416 9.6769 9.6769 9.8428 9.8428 9.8585 9.8585 9.8956 9.8956 9.9515 9.9515 10.0450 10.0450 10.0621 10.0621 10.0929 10.0929 10.1257 10.1257 10.1847 10.1847 10.2437 10.2437 10.3565 10.3565 10.4124 10.4124 10.4959 10.4959 10.5204 10.5204 10.5782 10.5782 10.6093 10.6093 10.6581 10.6581 10.7211 10.7211 10.7589 10.7589 10.7971 10.7971 10.8732 10.8732 10.9652 10.9652 11.7320 11.7320 11.8675 11.8675 11.9069 11.9069 12.0354 12.0354 12.3726 12.3726 12.4210 12.4210 12.4666 12.4666 12.7181 12.7181 12.7585 12.7585 12.8728 12.8728 13.0779 13.0779 13.1997 13.1997 13.2934 13.2934 13.5493 13.5493 13.7641 13.7641 13.8041 13.8041 13.8854 13.8854 14.2163 14.2163 14.2588 14.2588 14.4034 14.4034 14.5635 14.5635 14.6900 14.6900 14.8457 14.8457 14.9997 14.9997 15.0957 15.0957 15.1486 15.1486 15.2336 15.2336 15.2664 15.2664 15.4640 15.4640 15.5302 15.5302 15.6174 15.6174 15.6691 15.6691 15.6972 15.6972 15.8538 15.8538 15.8971 15.8971 15.9497 15.9497 16.1628 16.1628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5562 0.5562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.5524 ev ! total energy = -2715.85772821 Ry Harris-Foulkes estimate = -2715.85772821 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1328.96954351 Ry hartree contribution = 800.98598668 Ry xc contribution = -483.82941731 Ry ewald contribution = -1704.04409255 Ry smearing contrib. (-TS) = -0.00066151 Ry convergence has been achieved in 13 iterations Writing output data file Zr2InPd2.save init_run : 4.92s CPU 5.23s WALL ( 1 calls) electrons : 171.05s CPU 178.01s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 4.04s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 148.80s CPU 151.56s WALL ( 13 calls) sum_band : 18.00s CPU 20.12s WALL ( 13 calls) v_of_rho : 0.32s CPU 0.35s WALL ( 14 calls) v_h : 0.04s CPU 0.03s WALL ( 14 calls) v_xc : 0.28s CPU 0.31s WALL ( 14 calls) newd : 3.73s CPU 5.78s WALL ( 14 calls) mix_rho : 0.23s CPU 0.24s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 162 calls) cegterg : 144.91s CPU 147.60s WALL ( 78 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.37s WALL ( 78 calls) addusdens : 2.15s CPU 4.11s WALL ( 13 calls) Called by *egterg: h_psi : 71.18s CPU 72.15s WALL ( 379 calls) s_psi : 10.62s CPU 10.60s WALL ( 379 calls) g_psi : 0.13s CPU 0.13s WALL ( 295 calls) cdiaghg : 45.98s CPU 46.12s WALL ( 373 calls) cegterg:over : 8.76s CPU 8.76s WALL ( 295 calls) cegterg:upda : 6.11s CPU 6.07s WALL ( 295 calls) cegterg:last : 2.50s CPU 2.52s WALL ( 78 calls) cdiaghg:chol : 2.75s CPU 2.75s WALL ( 373 calls) cdiaghg:inve : 2.19s CPU 2.22s WALL ( 373 calls) cdiaghg:para : 4.40s CPU 4.35s WALL ( 746 calls) Called by h_psi: h_psi:vloc : 52.41s CPU 53.15s WALL ( 379 calls) h_psi:vnl : 18.48s CPU 18.70s WALL ( 379 calls) add_vuspsi : 9.30s CPU 9.54s WALL ( 379 calls) General routines calbec : 12.48s CPU 12.49s WALL ( 457 calls) fft : 0.77s CPU 0.85s WALL ( 418 calls) ffts : 0.04s CPU 0.05s WALL ( 108 calls) fftw : 57.20s CPU 58.04s WALL ( 272652 calls) interpolate : 0.25s CPU 0.28s WALL ( 108 calls) Parallel routines fft_scatter : 35.30s CPU 35.99s WALL ( 273178 calls) PWSCF : 3m 3.31s CPU 3m16.70s WALL This run was terminated on: 5:36:49 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=