Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:33 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: 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 126 54 15 4371 1241 185 Max 128 55 16 4373 1251 188 Sum 9125 3953 1109 314799 89723 13415 bravais-lattice index = 14 lattice parameter (alat) = 14.4985 a.u. unit-cell volume = 1465.3210 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 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)= 14.498545 celldm(2)= 1.000000 celldm(3)= 0.480795 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 0.480795 ) 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 2.079890 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Pd 18.00 106.42000 Pd( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3466484), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6932968), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0399452), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3466484), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6932968), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0399452), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3466484), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6932968), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0399452), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 314799 G-vectors FFT dimensions: ( 108, 108, 54) Smooth grid: 89723 G-vectors FFT dimensions: ( 72, 72, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 316, 170) NL pseudopotentials 0.82 Mb ( 158, 340) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4372) G-vector shells 0.02 Mb ( 2161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.28 Mb ( 316, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 1.76 Mb ( 340, 2, 170) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 141.97633, renormalised to 142.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 22.7 secs total energy = -1651.70866253 Ry Harris-Foulkes estimate = -1653.35724093 Ry estimated scf accuracy < 1.93867338 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 4.9 total cpu time spent up to now is 41.4 secs total energy = -1648.43729196 Ry Harris-Foulkes estimate = -1655.99832943 Ry estimated scf accuracy < 31.40572254 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.9 total cpu time spent up to now is 57.8 secs total energy = -1652.96622244 Ry Harris-Foulkes estimate = -1653.04047550 Ry estimated scf accuracy < 0.40461793 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -1652.93296889 Ry Harris-Foulkes estimate = -1652.98449569 Ry estimated scf accuracy < 0.19004117 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 78.6 secs total energy = -1652.94601079 Ry Harris-Foulkes estimate = -1652.95143032 Ry estimated scf accuracy < 0.01592630 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 6.2 total cpu time spent up to now is 95.5 secs total energy = -1652.94917294 Ry Harris-Foulkes estimate = -1652.94939633 Ry estimated scf accuracy < 0.00038057 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 3.9 total cpu time spent up to now is 110.4 secs total energy = -1652.94921032 Ry Harris-Foulkes estimate = -1652.94943268 Ry estimated scf accuracy < 0.00062064 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.6 total cpu time spent up to now is 126.5 secs total energy = -1652.94930018 Ry Harris-Foulkes estimate = -1652.94930178 Ry estimated scf accuracy < 0.00000361 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 4.2 total cpu time spent up to now is 144.1 secs total energy = -1652.94930232 Ry Harris-Foulkes estimate = -1652.94930268 Ry estimated scf accuracy < 0.00000113 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 155.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11293 PWs) bands (ev): -70.5798 -70.5798 -70.5798 -70.5798 -70.5717 -70.5717 -70.5717 -70.5717 -39.4151 -39.4151 -39.4149 -39.4149 -39.3936 -39.3936 -39.3930 -39.3930 -34.9887 -34.9887 -34.9874 -34.9874 -34.9565 -34.9565 -34.9560 -34.9560 -34.9163 -34.9163 -34.9161 -34.9161 -34.8910 -34.8910 -34.8888 -34.8888 -28.5126 -28.5126 -28.4989 -28.4989 -28.4982 -28.4982 -28.4979 -28.4979 -9.5221 -9.5221 -9.5191 -9.5191 -9.5120 -9.5120 -9.4575 -9.4575 -8.1632 -8.1632 -8.1534 -8.1534 -8.1440 -8.1440 -8.0537 -8.0537 -8.0035 -8.0035 -8.0002 -8.0002 -7.9989 -7.9989 -7.9770 -7.9770 -0.5754 -0.5754 -0.5696 -0.5696 -0.5435 -0.5435 -0.5355 -0.5355 0.2610 0.2610 0.2679 0.2679 0.3029 0.3029 0.3101 0.3101 0.3142 0.3142 0.3222 0.3222 6.6170 6.6170 7.9731 7.9731 9.4717 9.4717 9.7482 9.7482 9.8194 9.8194 9.8311 9.8311 9.9800 9.9800 10.0490 10.0490 10.1274 10.1274 10.2479 10.2479 10.3643 10.3643 10.6616 10.6616 10.6858 10.6858 10.8850 10.8850 10.9139 10.9139 10.9386 10.9386 10.9757 10.9757 10.9828 10.9828 11.0184 11.0184 11.1062 11.1062 11.2701 11.2701 11.3770 11.3770 11.4622 11.4622 11.5627 11.5627 12.0690 12.0690 12.6993 12.6993 13.3608 13.3608 13.4015 13.4015 13.7922 13.7922 14.9079 14.9079 15.6353 15.6353 15.6857 15.6857 15.7562 15.7562 15.8078 15.8078 15.8862 15.8862 16.3586 16.3586 16.4757 16.4757 16.7938 16.7938 16.8060 16.8060 16.8106 16.8106 17.8581 17.8581 17.9996 17.9997 18.0557 18.3799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3466 ( 11249 PWs) bands (ev): -70.5797 -70.5797 -70.5797 -70.5797 -70.5716 -70.5716 -70.5716 -70.5716 -39.4154 -39.4154 -39.4153 -39.4153 -39.3939 -39.3939 -39.3934 -39.3934 -34.9893 -34.9893 -34.9882 -34.9882 -34.9578 -34.9578 -34.9576 -34.9576 -34.9165 -34.9165 -34.9163 -34.9163 -34.8906 -34.8906 -34.8886 -34.8886 -28.5075 -28.5075 -28.4954 -28.4954 -28.4952 -28.4952 -28.4945 -28.4945 -9.5304 -9.5304 -9.5282 -9.5282 -9.5254 -9.5254 -9.4737 -9.4737 -8.1566 -8.1566 -8.1470 -8.1470 -8.1421 -8.1421 -8.0723 -8.0723 -8.0467 -8.0467 -8.0383 -8.0383 -8.0245 -8.0245 -8.0173 -8.0173 -0.5662 -0.5662 -0.5632 -0.5632 -0.5436 -0.5436 -0.5382 -0.5382 0.2772 0.2772 0.2817 0.2817 0.3025 0.3025 0.3044 0.3044 0.3072 0.3072 0.3159 0.3159 6.9695 6.9695 8.1437 8.1437 9.7211 9.7211 9.8835 9.8835 9.9365 9.9365 9.9854 9.9854 10.0463 10.0463 10.1533 10.1533 10.2684 10.2684 10.3524 10.3524 10.3662 10.3662 10.6329 10.6329 10.6382 10.6382 10.7623 10.7623 10.8038 10.8038 10.9288 10.9288 10.9618 10.9618 11.0812 11.0812 11.2658 11.2658 11.2946 11.2946 11.3435 11.3435 11.4459 11.4459 11.5134 11.5134 11.5773 11.5773 12.0806 12.0806 12.7196 12.7196 13.2577 13.2577 13.2641 13.2641 14.1827 14.1827 14.9919 14.9919 15.2786 15.2786 15.4827 15.4827 15.5977 15.5977 15.8296 15.8296 15.8742 15.8742 16.0903 16.0903 16.2021 16.2021 16.2670 16.2670 16.7847 16.7847 16.9935 16.9935 17.0250 17.0250 17.1220 17.1220 17.4452 17.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6933 ( 11173 PWs) bands (ev): -70.5796 -70.5796 -70.5796 -70.5796 -70.5715 -70.5715 -70.5715 -70.5715 -39.4160 -39.4160 -39.4159 -39.4159 -39.3946 -39.3946 -39.3943 -39.3943 -34.9906 -34.9906 -34.9899 -34.9899 -34.9607 -34.9607 -34.9602 -34.9602 -34.9170 -34.9170 -34.9167 -34.9167 -34.8897 -34.8897 -34.8882 -34.8882 -28.4972 -28.4972 -28.4895 -28.4895 -28.4880 -28.4880 -28.4878 -28.4878 -9.5547 -9.5547 -9.5510 -9.5510 -9.5487 -9.5487 -9.5099 -9.5099 -8.1653 -8.1653 -8.1537 -8.1537 -8.1484 -8.1484 -8.1401 -8.1401 -8.1137 -8.1137 -8.0972 -8.0972 -8.0865 -8.0865 -8.0180 -8.0180 -0.5564 -0.5564 -0.5493 -0.5493 -0.5487 -0.5487 -0.5391 -0.5391 0.2771 0.2771 0.2885 0.2885 0.3084 0.3084 0.3113 0.3113 0.3156 0.3156 0.3183 0.3183 7.9076 7.9076 8.5858 8.5858 9.8264 9.8264 9.9777 9.9777 10.0160 10.0160 10.1049 10.1049 10.1152 10.1152 10.2654 10.2654 10.4233 10.4233 10.4302 10.4302 10.5802 10.5802 10.6157 10.6157 10.6509 10.6509 10.8867 10.8867 10.9833 10.9833 11.1601 11.1601 11.2024 11.2024 11.2227 11.2227 11.3498 11.3498 11.3898 11.3898 11.4775 11.4775 11.7344 11.7344 11.9597 11.9597 11.9675 11.9675 12.1210 12.1210 12.7709 12.7709 12.9690 12.9690 13.2902 13.2902 13.3462 13.3462 13.8430 13.8430 15.0369 15.0369 15.0700 15.0700 15.1183 15.1183 15.2074 15.2074 15.4335 15.4335 15.9449 15.9449 16.3509 16.3509 16.3560 16.3560 16.7825 16.7825 17.0248 17.0248 17.1137 17.1137 17.3302 17.3302 17.3452 17.3452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0399 ( 11170 PWs) bands (ev): -70.5796 -70.5796 -70.5795 -70.5795 -70.5715 -70.5715 -70.5715 -70.5715 -39.4164 -39.4164 -39.4163 -39.4163 -39.3949 -39.3949 -39.3947 -39.3947 -34.9912 -34.9912 -34.9907 -34.9907 -34.9623 -34.9623 -34.9614 -34.9614 -34.9172 -34.9172 -34.9169 -34.9169 -34.8892 -34.8892 -34.8880 -34.8880 -28.4921 -28.4921 -28.4866 -28.4866 -28.4844 -28.4844 -28.4844 -28.4844 -9.5706 -9.5706 -9.5629 -9.5629 -9.5606 -9.5606 -9.5301 -9.5301 -8.1883 -8.1883 -8.1820 -8.1820 -8.1754 -8.1754 -8.1752 -8.1752 -8.1211 -8.1211 -8.1047 -8.1047 -8.0890 -8.0890 -8.0144 -8.0144 -0.5544 -0.5544 -0.5524 -0.5524 -0.5431 -0.5431 -0.5388 -0.5388 0.2637 0.2637 0.2805 0.2805 0.3079 0.3079 0.3216 0.3216 0.3295 0.3295 0.3354 0.3354 8.7096 8.7096 8.8997 8.8997 9.7393 9.7393 9.8192 9.8192 9.9721 9.9721 10.1321 10.1321 10.2876 10.2876 10.3975 10.3975 10.4443 10.4443 10.5187 10.5187 10.5338 10.5338 10.5466 10.5466 10.6678 10.6678 10.8032 10.8032 10.9767 10.9767 11.1716 11.1716 11.1858 11.1858 11.2898 11.2898 11.4596 11.4596 11.6715 11.6715 11.7033 11.7033 11.9225 11.9225 12.1342 12.1342 12.1547 12.1547 12.3819 12.3819 12.4222 12.4222 13.1006 13.1006 13.3871 13.3871 13.6607 13.6607 13.9606 13.9606 13.9648 13.9648 14.0157 14.0157 14.0168 14.0168 14.6514 14.6514 16.1249 16.1249 16.3057 16.3057 16.3129 16.3129 16.5230 16.5230 17.1281 17.1281 17.2303 17.2303 17.2633 17.2633 17.2700 17.2700 17.3508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.9635 0.9635 0.3858 0.3858 0.3674 0.3674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11232 PWs) bands (ev): -70.5798 -70.5798 -70.5798 -70.5798 -70.5717 -70.5717 -70.5717 -70.5717 -39.4151 -39.4151 -39.4150 -39.4150 -39.3935 -39.3935 -39.3932 -39.3932 -34.9884 -34.9884 -34.9877 -34.9877 -34.9564 -34.9564 -34.9561 -34.9561 -34.9162 -34.9162 -34.9161 -34.9161 -34.8905 -34.8905 -34.8893 -34.8893 -28.5098 -28.5098 -28.5036 -28.5036 -28.4976 -28.4976 -28.4966 -28.4966 -9.5252 -9.5252 -9.5200 -9.5200 -9.4956 -9.4956 -9.4693 -9.4693 -8.1667 -8.1667 -8.1571 -8.1571 -8.1149 -8.1149 -8.0694 -8.0694 -8.0090 -8.0090 -8.0034 -8.0034 -7.9921 -7.9921 -7.9825 -7.9825 -0.5739 -0.5739 -0.5709 -0.5709 -0.5415 -0.5415 -0.5375 -0.5375 0.2628 0.2628 0.2663 0.2663 0.3058 0.3058 0.3096 0.3096 0.3147 0.3147 0.3191 0.3191 6.9242 6.9242 7.6206 7.6206 9.4335 9.4335 9.5252 9.5252 9.7100 9.7100 9.9241 9.9241 10.0859 10.0859 10.1511 10.1511 10.2416 10.2416 10.3058 10.3058 10.3627 10.3627 10.4151 10.4151 10.5673 10.5673 10.5834 10.5834 10.7562 10.7562 10.9543 10.9543 10.9714 10.9714 11.0449 11.0449 11.1528 11.1528 11.2289 11.2289 11.3502 11.3502 11.3882 11.3882 11.5200 11.5200 11.5407 11.5407 12.4811 12.4811 12.5211 12.5211 12.9848 12.9848 14.1025 14.1025 14.4171 14.4171 14.5630 14.5630 15.2661 15.2661 15.4323 15.4323 15.8591 15.8591 15.9539 15.9539 16.0553 16.0553 16.3910 16.3910 16.4339 16.4339 16.8669 16.8669 16.9665 16.9665 17.0851 17.0851 17.4363 17.4363 17.8171 17.8171 17.8527 17.8527 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3466 ( 11213 PWs) bands (ev): -70.5797 -70.5797 -70.5797 -70.5797 -70.5716 -70.5716 -70.5716 -70.5716 -39.4154 -39.4154 -39.4153 -39.4153 -39.3938 -39.3938 -39.3936 -39.3936 -34.9890 -34.9890 -34.9885 -34.9885 -34.9577 -34.9577 -34.9576 -34.9576 -34.9164 -34.9164 -34.9163 -34.9163 -34.8901 -34.8901 -34.8891 -34.8891 -28.5051 -28.5051 -28.4997 -28.4997 -28.4943 -28.4943 -28.4935 -28.4935 -9.5352 -9.5352 -9.5300 -9.5300 -9.5078 -9.5078 -9.4841 -9.4841 -8.1611 -8.1611 -8.1521 -8.1521 -8.1127 -8.1127 -8.0751 -8.0751 -8.0514 -8.0514 -8.0419 -8.0419 -8.0296 -8.0296 -8.0222 -8.0222 -0.5656 -0.5656 -0.5641 -0.5641 -0.5423 -0.5423 -0.5392 -0.5392 0.2783 0.2783 0.2805 0.2805 0.3026 0.3026 0.3040 0.3040 0.3095 0.3095 0.3142 0.3142 7.2401 7.2401 7.8393 7.8393 9.6357 9.6357 9.7153 9.7153 9.8746 9.8746 10.0580 10.0580 10.1120 10.1120 10.1716 10.1716 10.3227 10.3227 10.3732 10.3732 10.4837 10.4837 10.5526 10.5526 10.6402 10.6402 10.7011 10.7011 10.7549 10.7549 10.8531 10.8531 10.9302 10.9302 11.0208 11.0208 11.1800 11.1800 11.2158 11.2158 11.3415 11.3415 11.4850 11.4850 11.5633 11.5633 11.7696 11.7696 12.4047 12.4047 12.5804 12.5804 13.0210 13.0210 14.0028 14.0028 14.5812 14.5812 14.6466 14.6466 14.8453 14.8453 14.9568 14.9568 15.7222 15.7222 15.8124 15.8124 15.9519 15.9519 16.1260 16.1260 16.3552 16.3552 16.6047 16.6047 16.6400 16.6400 17.0616 17.0616 17.2881 17.2881 17.3332 17.3332 17.4817 17.4818 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 0.6186 0.6186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6933 ( 11212 PWs) bands (ev): -70.5796 -70.5796 -70.5796 -70.5796 -70.5715 -70.5715 -70.5715 -70.5715 -39.4160 -39.4160 -39.4160 -39.4160 -39.3945 -39.3945 -39.3944 -39.3944 -34.9904 -34.9904 -34.9900 -34.9900 -34.9606 -34.9606 -34.9604 -34.9604 -34.9169 -34.9169 -34.9167 -34.9167 -34.8893 -34.8893 -34.8886 -34.8886 -28.4957 -28.4957 -28.4921 -28.4921 -28.4876 -28.4876 -28.4872 -28.4872 -9.5580 -9.5580 -9.5535 -9.5535 -9.5348 -9.5348 -9.5174 -9.5174 -8.1665 -8.1665 -8.1561 -8.1561 -8.1445 -8.1445 -8.1317 -8.1317 -8.1168 -8.1168 -8.0986 -8.0986 -8.0737 -8.0737 -8.0362 -8.0362 -0.5550 -0.5550 -0.5515 -0.5515 -0.5460 -0.5460 -0.5411 -0.5411 0.2797 0.2797 0.2855 0.2855 0.3104 0.3104 0.3124 0.3124 0.3146 0.3146 0.3166 0.3166 8.0550 8.0550 8.3859 8.3859 9.8339 9.8339 9.9477 9.9477 10.0025 10.0025 10.0652 10.0652 10.1635 10.1635 10.3059 10.3059 10.3863 10.3863 10.4707 10.4707 10.6153 10.6153 10.6605 10.6605 10.7428 10.7428 10.8130 10.8130 10.8722 10.8722 11.0873 11.0873 11.2206 11.2206 11.2922 11.2922 11.3502 11.3502 11.4181 11.4181 11.4900 11.4900 11.5901 11.5901 11.9214 11.9214 12.1681 12.1681 12.2004 12.2004 12.3987 12.3987 13.0843 13.0843 13.3951 13.3951 13.9073 13.9073 13.9226 13.9226 14.5796 14.5796 14.8989 14.8989 14.9780 14.9780 15.0005 15.0005 15.5770 15.5770 15.7971 15.7971 16.5374 16.5374 16.7530 16.7530 16.8574 16.8574 17.0234 17.0234 17.1015 17.1015 17.2071 17.2071 17.4492 17.4492 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 0.9994 0.9994 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0399 ( 11184 PWs) bands (ev): -70.5795 -70.5795 -70.5795 -70.5795 -70.5715 -70.5715 -70.5715 -70.5715 -39.4163 -39.4163 -39.4163 -39.4163 -39.3949 -39.3949 -39.3947 -39.3947 -34.9911 -34.9911 -34.9908 -34.9908 -34.9621 -34.9621 -34.9617 -34.9617 -34.9171 -34.9171 -34.9169 -34.9169 -34.8889 -34.8889 -34.8883 -34.8883 -28.4910 -28.4910 -28.4883 -28.4883 -28.4842 -28.4842 -28.4840 -28.4840 -9.5707 -9.5707 -9.5673 -9.5673 -9.5496 -9.5496 -9.5358 -9.5358 -8.1882 -8.1882 -8.1813 -8.1813 -8.1776 -8.1776 -8.1709 -8.1709 -8.1228 -8.1228 -8.1057 -8.1057 -8.0721 -8.0721 -8.0327 -8.0327 -0.5516 -0.5516 -0.5489 -0.5489 -0.5459 -0.5459 -0.5422 -0.5422 0.2680 0.2680 0.2764 0.2764 0.3114 0.3114 0.3182 0.3182 0.3309 0.3309 0.3338 0.3338 8.6917 8.6917 8.7764 8.7764 9.8384 9.8384 9.8794 9.8794 10.0708 10.0708 10.1112 10.1112 10.1738 10.1738 10.2934 10.2934 10.3346 10.3346 10.3563 10.3563 10.5636 10.5636 10.6118 10.6118 10.7182 10.7182 10.9500 10.9500 11.0302 11.0302 11.1823 11.1823 11.2922 11.2922 11.5208 11.5208 11.6696 11.6696 11.7477 11.7477 11.7924 11.7924 11.8322 11.8322 11.9761 11.9761 12.1794 12.1794 12.2792 12.2792 12.5494 12.5494 12.6711 12.6711 13.1815 13.1815 13.6608 13.6608 13.7245 13.7245 13.9998 13.9998 14.2371 14.2371 14.3312 14.3312 14.5498 14.5498 16.0747 16.0747 16.3073 16.3073 16.3748 16.3748 16.4977 16.4977 16.9068 16.9068 16.9420 16.9420 17.1869 17.1869 17.2782 17.2782 17.5559 17.5559 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 0.6683 0.6683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11221 PWs) bands (ev): -70.5798 -70.5798 -70.5797 -70.5797 -70.5717 -70.5717 -70.5717 -70.5717 -39.4150 -39.4150 -39.4150 -39.4150 -39.3934 -39.3934 -39.3933 -39.3933 -34.9882 -34.9882 -34.9879 -34.9879 -34.9563 -34.9563 -34.9562 -34.9562 -34.9162 -34.9162 -34.9161 -34.9161 -34.8902 -34.8902 -34.8896 -34.8896 -28.5077 -28.5077 -28.5042 -28.5042 -28.4984 -28.4984 -28.4972 -28.4972 -9.5213 -9.5213 -9.5147 -9.5147 -9.4948 -9.4948 -9.4787 -9.4787 -8.1593 -8.1593 -8.1469 -8.1469 -8.1150 -8.1150 -8.0858 -8.0858 -8.0089 -8.0089 -8.0055 -8.0055 -7.9902 -7.9902 -7.9852 -7.9852 -0.5733 -0.5733 -0.5718 -0.5718 -0.5405 -0.5405 -0.5385 -0.5385 0.2635 0.2635 0.2653 0.2653 0.3070 0.3070 0.3089 0.3089 0.3155 0.3155 0.3177 0.3177 7.1813 7.1813 7.5896 7.5896 9.1482 9.1482 9.3074 9.3074 9.7445 9.7445 9.8570 9.8570 10.0057 10.0057 10.0839 10.0839 10.1419 10.1419 10.2183 10.2183 10.3646 10.3646 10.4205 10.4205 10.5039 10.5039 10.6333 10.6333 10.8904 10.8904 10.9626 10.9626 10.9979 10.9979 11.0411 11.0411 11.0713 11.0713 11.1360 11.1360 11.4007 11.4007 11.4337 11.4337 11.4634 11.4634 11.5279 11.5279 12.8640 12.8640 13.1113 13.1113 13.6274 13.6274 13.7542 13.7542 14.2258 14.2258 14.5308 14.5308 15.1428 15.1428 15.5875 15.5875 15.7562 15.7562 15.9284 15.9284 16.0216 16.0216 16.0700 16.0700 16.6342 16.6342 17.0750 17.0750 17.1942 17.1942 17.3198 17.3198 17.6495 17.6495 17.8335 17.8335 17.8709 17.8709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3466 ( 11219 PWs) bands (ev): -70.5797 -70.5797 -70.5797 -70.5797 -70.5716 -70.5716 -70.5716 -70.5716 -39.4154 -39.4154 -39.4153 -39.4153 -39.3938 -39.3938 -39.3936 -39.3936 -34.9889 -34.9889 -34.9886 -34.9886 -34.9577 -34.9577 -34.9577 -34.9577 -34.9164 -34.9164 -34.9163 -34.9163 -34.8898 -34.8898 -34.8893 -34.8893 -28.5034 -28.5034 -28.5003 -28.5003 -28.4949 -28.4949 -28.4939 -28.4939 -9.5319 -9.5319 -9.5260 -9.5260 -9.5064 -9.5064 -9.4923 -9.4923 -8.1538 -8.1538 -8.1416 -8.1416 -8.1135 -8.1135 -8.0869 -8.0869 -8.0532 -8.0532 -8.0478 -8.0478 -8.0280 -8.0280 -8.0227 -8.0227 -0.5652 -0.5652 -0.5644 -0.5644 -0.5417 -0.5417 -0.5399 -0.5399 0.2788 0.2788 0.2799 0.2799 0.3034 0.3034 0.3041 0.3041 0.3100 0.3100 0.3126 0.3126 7.4563 7.4563 7.7951 7.7951 9.3607 9.3607 9.4795 9.4795 9.9219 9.9219 10.0057 10.0057 10.1163 10.1163 10.1732 10.1732 10.3063 10.3063 10.3682 10.3682 10.4800 10.4800 10.5436 10.5436 10.6441 10.6441 10.7515 10.7515 10.8067 10.8067 10.8780 10.8780 10.9255 10.9255 10.9827 10.9827 11.1005 11.1005 11.2255 11.2255 11.3373 11.3373 11.4087 11.4087 11.5674 11.5674 11.6213 11.6213 12.8264 12.8264 12.9828 12.9828 13.5374 13.5374 13.7813 13.7813 14.1994 14.1994 14.4252 14.4252 14.9065 14.9065 15.1421 15.1421 15.6117 15.6117 15.6538 15.6538 15.9213 15.9213 16.2448 16.2448 16.3036 16.3036 16.6476 16.6476 16.7225 16.7225 17.2150 17.2150 17.4780 17.4780 17.6731 17.6731 17.7578 17.7578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6933 ( 11208 PWs) bands (ev): -70.5796 -70.5796 -70.5796 -70.5796 -70.5715 -70.5715 -70.5715 -70.5715 -39.4160 -39.4160 -39.4160 -39.4160 -39.3945 -39.3945 -39.3944 -39.3944 -34.9903 -34.9903 -34.9901 -34.9901 -34.9606 -34.9606 -34.9604 -34.9604 -34.9168 -34.9168 -34.9168 -34.9168 -34.8891 -34.8891 -34.8888 -34.8888 -28.4946 -28.4946 -28.4926 -28.4926 -28.4879 -28.4879 -28.4874 -28.4874 -9.5557 -9.5557 -9.5514 -9.5514 -9.5329 -9.5329 -9.5230 -9.5230 -8.1592 -8.1592 -8.1499 -8.1499 -8.1423 -8.1423 -8.1331 -8.1331 -8.1203 -8.1203 -8.1067 -8.1067 -8.0666 -8.0666 -8.0473 -8.0473 -0.5543 -0.5543 -0.5527 -0.5527 -0.5445 -0.5445 -0.5421 -0.5421 0.2812 0.2812 0.2841 0.2841 0.3102 0.3102 0.3119 0.3119 0.3152 0.3152 0.3168 0.3168 8.1491 8.1491 8.3184 8.3184 9.6906 9.6906 9.7389 9.7389 10.0438 10.0438 10.1259 10.1259 10.2742 10.2742 10.3338 10.3338 10.4350 10.4350 10.4786 10.4786 10.6777 10.6777 10.7076 10.7076 10.7777 10.7777 10.8505 10.8505 10.9614 10.9614 11.0825 11.0825 11.2076 11.2076 11.2209 11.2209 11.2900 11.2900 11.3697 11.3697 11.4813 11.4813 11.5223 11.5223 11.6093 11.6093 11.8153 11.8153 12.7582 12.7582 12.9494 12.9494 13.2433 13.2433 13.3538 13.3538 13.7023 13.7023 13.9442 13.9442 14.4443 14.4443 14.5806 14.5806 14.7597 14.7597 15.0116 15.0116 15.8166 15.8166 15.8812 15.8812 16.3948 16.3948 16.7030 16.7030 16.9166 16.9166 17.0328 17.0328 17.1420 17.1420 17.1684 17.1684 17.2807 17.2807 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0399 ( 11174 PWs) bands (ev): -70.5795 -70.5795 -70.5795 -70.5795 -70.5715 -70.5715 -70.5715 -70.5715 -39.4163 -39.4163 -39.4163 -39.4163 -39.3948 -39.3948 -39.3948 -39.3948 -34.9910 -34.9910 -34.9909 -34.9909 -34.9620 -34.9620 -34.9618 -34.9618 -34.9170 -34.9170 -34.9169 -34.9169 -34.8888 -34.8888 -34.8885 -34.8885 -28.4902 -28.4902 -28.4888 -28.4888 -28.4844 -28.4844 -28.4841 -28.4841 -9.5688 -9.5688 -9.5658 -9.5658 -9.5479 -9.5479 -9.5402 -9.5402 -8.1834 -8.1834 -8.1801 -8.1801 -8.1756 -8.1756 -8.1723 -8.1723 -8.1213 -8.1213 -8.1094 -8.1094 -8.0658 -8.0658 -8.0447 -8.0447 -0.5518 -0.5518 -0.5492 -0.5492 -0.5452 -0.5452 -0.5423 -0.5423 0.2700 0.2700 0.2743 0.2743 0.3128 0.3128 0.3161 0.3161 0.3322 0.3322 0.3337 0.3337 8.6633 8.6633 8.7029 8.7029 9.8718 9.8718 9.9279 9.9279 9.9783 9.9783 10.0480 10.0480 10.1587 10.1587 10.1818 10.1818 10.3911 10.3911 10.4924 10.4924 10.6673 10.6673 10.6890 10.6890 10.8240 10.8240 10.8870 10.8870 11.0303 11.0303 11.1660 11.1660 11.2514 11.2514 11.3663 11.3663 11.6252 11.6252 11.7163 11.7163 11.9142 11.9142 11.9455 11.9455 12.0400 12.0400 12.1804 12.1804 12.2389 12.2389 12.7703 12.7703 12.9744 12.9744 13.3038 13.3038 13.5407 13.5407 13.6570 13.6570 14.0126 14.0126 14.1079 14.1079 14.3002 14.3002 14.4433 14.4433 15.3914 15.3914 15.5403 15.5403 16.2712 16.2712 16.6353 16.6353 16.8231 16.8231 16.8948 16.8948 17.0414 17.0414 17.1982 17.1982 18.2644 18.2645 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 0.4412 0.4412 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.0094 ev ! total energy = -1652.94930248 Ry Harris-Foulkes estimate = -1652.94930248 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -654.89722817 Ry hartree contribution = 403.07823318 Ry xc contribution = -287.76789427 Ry ewald contribution = -1113.36193967 Ry smearing contrib. (-TS) = -0.00047354 Ry convergence has been achieved in 10 iterations Writing output data file Y2InPd2.save init_run : 5.16s CPU 5.40s WALL ( 1 calls) electrons : 140.25s CPU 144.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 4.46s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 120.11s CPU 122.06s WALL ( 10 calls) sum_band : 17.55s CPU 18.83s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.16s CPU 0.17s WALL ( 11 calls) newd : 2.36s CPU 3.64s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 252 calls) cegterg : 117.72s CPU 119.52s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.53s WALL ( 120 calls) addusdens : 1.38s CPU 2.47s WALL ( 10 calls) Called by *egterg: h_psi : 72.75s CPU 73.78s WALL ( 548 calls) s_psi : 6.02s CPU 5.99s WALL ( 548 calls) g_psi : 0.06s CPU 0.07s WALL ( 416 calls) cdiaghg : 32.39s CPU 32.50s WALL ( 536 calls) cegterg:over : 4.63s CPU 4.64s WALL ( 416 calls) cegterg:upda : 2.63s CPU 2.66s WALL ( 416 calls) cegterg:last : 1.09s CPU 1.10s WALL ( 120 calls) cdiaghg:chol : 1.37s CPU 1.41s WALL ( 536 calls) cdiaghg:inve : 1.14s CPU 1.15s WALL ( 536 calls) cdiaghg:para : 2.60s CPU 2.64s WALL ( 1072 calls) Called by h_psi: h_psi:vloc : 63.42s CPU 64.29s WALL ( 548 calls) h_psi:vnl : 9.27s CPU 9.40s WALL ( 548 calls) add_vuspsi : 4.69s CPU 4.88s WALL ( 548 calls) General routines calbec : 6.25s CPU 6.17s WALL ( 668 calls) fft : 0.49s CPU 0.52s WALL ( 325 calls) ffts : 0.06s CPU 0.06s WALL ( 84 calls) fftw : 72.84s CPU 73.92s WALL ( 260796 calls) interpolate : 0.17s CPU 0.18s WALL ( 84 calls) Parallel routines fft_scatter : 52.36s CPU 53.29s WALL ( 261205 calls) PWSCF : 2m34.17s CPU 2m42.71s WALL This run was terminated on: 5:36:16 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=