Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:22: 5 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 112 48 13 6640 1884 261 Max 113 49 14 6647 1899 265 Sum 8109 3521 949 478357 136283 18931 bravais-lattice index = 14 lattice parameter (alat) = 13.6986 a.u. unit-cell volume = 2226.6051 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 13.698624 celldm(2)= 1.000000 celldm(3)= 0.866188 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 0.866188 ) 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 1.154483 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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. # 4 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 0.0000000 ) 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= 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 0.3848277), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3848277), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3848277), 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: 478357 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 136283 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 476, 192) NL pseudopotentials 1.50 Mb ( 238, 412) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6647) G-vector shells 0.03 Mb ( 3295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.58 Mb ( 476, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.41 Mb ( 412, 2, 192) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 159.87821, renormalised to 160.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 92.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 18.5 secs total energy = -1360.04980694 Ry Harris-Foulkes estimate = -1361.53657721 Ry estimated scf accuracy < 2.01899742 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 6.0 total cpu time spent up to now is 29.0 secs total energy = -1360.26643665 Ry Harris-Foulkes estimate = -1361.66051000 Ry estimated scf accuracy < 3.04442324 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.9 secs total energy = -1360.92351796 Ry Harris-Foulkes estimate = -1360.99923990 Ry estimated scf accuracy < 0.16439896 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 3.3 total cpu time spent up to now is 44.7 secs total energy = -1360.95849583 Ry Harris-Foulkes estimate = -1360.96914572 Ry estimated scf accuracy < 0.02434862 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 5.8 total cpu time spent up to now is 53.8 secs total energy = -1360.96280652 Ry Harris-Foulkes estimate = -1360.96543570 Ry estimated scf accuracy < 0.00602831 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-06, avg # of iterations = 3.2 total cpu time spent up to now is 61.4 secs total energy = -1360.96402706 Ry Harris-Foulkes estimate = -1360.96404327 Ry estimated scf accuracy < 0.00008257 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 69.7 secs total energy = -1360.96405782 Ry Harris-Foulkes estimate = -1360.96405591 Ry estimated scf accuracy < 0.00000424 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 78.6 secs total energy = -1360.96405883 Ry Harris-Foulkes estimate = -1360.96405871 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.3 total cpu time spent up to now is 86.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17049 PWs) bands (ev): -79.4660 -79.4660 -79.4660 -79.4660 -48.3404 -48.3404 -48.3404 -48.3404 -44.1689 -44.1689 -44.1689 -44.1689 -43.4543 -43.4543 -43.4543 -43.4543 -23.5849 -23.5849 -23.5317 -23.5317 -23.5316 -23.5316 -23.5246 -23.5246 -20.7893 -20.7893 -20.7804 -20.7804 -18.1593 -18.1593 -18.1288 -18.1288 -17.9287 -17.9287 -17.9287 -17.9287 -17.8292 -17.8292 -17.8221 -17.8221 -17.8057 -17.8057 -17.7887 -17.7887 -15.3901 -15.3901 -15.3423 -15.3423 -7.3863 -7.3863 -7.3205 -7.3205 -7.2561 -7.2561 -7.1948 -7.1948 -7.1025 -7.1025 -7.0709 -7.0709 -7.0533 -7.0533 -7.0304 -7.0304 -6.9161 -6.9161 -6.9122 -6.9122 -6.8145 -6.8145 -6.8051 -6.8051 -5.5278 -5.5278 -5.4878 -5.4878 -4.7121 -4.7121 -4.6476 -4.6476 -4.6243 -4.6243 -4.5853 -4.5853 -1.6885 -1.6885 -1.6882 -1.6882 -1.2621 -1.2621 -1.2357 -1.2357 -0.7854 -0.7854 -0.7594 -0.7594 0.0753 0.0753 0.0900 0.0900 0.0983 0.0983 0.1291 0.1291 0.1547 0.1547 0.1777 0.1777 0.1819 0.1819 0.2085 0.2085 0.6778 0.6778 0.6820 0.6820 1.0196 1.0196 1.0582 1.0582 1.0777 1.0777 1.1019 1.1019 1.1218 1.1218 1.1941 1.1941 1.5571 1.5571 1.5599 1.5599 2.8632 2.8632 2.9014 2.9014 3.1174 3.1174 3.1321 3.1321 3.1690 3.1690 3.1859 3.1859 3.3903 3.3903 3.4487 3.4487 3.8351 3.8351 3.8359 3.8359 3.9362 3.9362 3.9492 3.9492 4.1143 4.1143 4.1180 4.1180 6.6444 6.6444 6.6486 6.6486 8.3400 8.3400 10.4167 10.4167 10.5625 10.5625 10.5764 10.5764 11.6766 11.6766 12.0196 12.0197 12.0503 12.0503 12.0559 12.0560 12.0845 12.0845 12.1290 12.1290 12.7610 12.7610 12.7915 12.7915 12.8522 12.8522 12.9357 12.9398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3848 ( 17077 PWs) bands (ev): -79.4660 -79.4660 -79.4660 -79.4660 -48.3404 -48.3404 -48.3404 -48.3404 -44.1689 -44.1689 -44.1689 -44.1689 -43.4543 -43.4543 -43.4543 -43.4543 -23.5844 -23.5844 -23.5317 -23.5317 -23.5317 -23.5317 -23.5245 -23.5245 -20.7893 -20.7893 -20.7799 -20.7799 -18.1449 -18.1449 -18.1431 -18.1431 -17.9343 -17.9343 -17.9343 -17.9343 -17.8233 -17.8233 -17.8191 -17.8191 -17.7998 -17.7998 -17.7938 -17.7938 -15.3931 -15.3931 -15.3449 -15.3449 -7.3746 -7.3746 -7.3249 -7.3249 -7.2542 -7.2542 -7.1985 -7.1985 -7.0982 -7.0982 -7.0748 -7.0748 -7.0601 -7.0601 -7.0282 -7.0282 -6.9182 -6.9182 -6.9144 -6.9144 -6.8154 -6.8154 -6.8045 -6.8045 -5.5136 -5.5136 -5.4822 -5.4822 -4.7045 -4.7045 -4.6480 -4.6480 -4.5938 -4.5938 -4.5666 -4.5666 -1.7127 -1.7127 -1.7124 -1.7124 -1.1990 -1.1990 -1.1954 -1.1954 -0.7614 -0.7614 -0.7530 -0.7530 0.0193 0.0193 0.0836 0.0836 0.0956 0.0956 0.0967 0.0967 0.1511 0.1511 0.1993 0.1993 0.2139 0.2139 0.2332 0.2332 0.7302 0.7302 0.7445 0.7445 0.9681 0.9681 1.0759 1.0759 1.0821 1.0821 1.0850 1.0850 1.0913 1.0913 1.1094 1.1094 1.4846 1.4846 1.4871 1.4871 2.8306 2.8306 2.8705 2.8705 2.9571 2.9571 2.9993 2.9993 3.1384 3.1384 3.1651 3.1651 3.4274 3.4274 3.4741 3.4741 3.8604 3.8604 3.8699 3.8699 3.9577 3.9577 3.9695 3.9695 4.1403 4.1403 4.1458 4.1458 6.6021 6.6021 6.6087 6.6087 8.9576 8.9576 10.5339 10.5339 10.8448 10.8448 10.8660 10.8660 10.8958 10.8958 12.1006 12.1006 12.1141 12.1141 12.1559 12.1559 12.1564 12.1564 12.2613 12.2613 12.7280 12.7281 12.7578 12.7578 13.0879 13.0881 13.0979 13.0980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17074 PWs) bands (ev): -79.4660 -79.4660 -79.4660 -79.4660 -48.3404 -48.3404 -48.3404 -48.3404 -44.1689 -44.1689 -44.1689 -44.1689 -43.4543 -43.4543 -43.4543 -43.4543 -23.5735 -23.5735 -23.5487 -23.5487 -23.5280 -23.5280 -23.5227 -23.5227 -20.7869 -20.7869 -20.7824 -20.7824 -18.1545 -18.1545 -18.1394 -18.1394 -17.9290 -17.9290 -17.9290 -17.9290 -17.8248 -17.8248 -17.8209 -17.8209 -17.8011 -17.8011 -17.7929 -17.7929 -15.3780 -15.3780 -15.3540 -15.3540 -7.3682 -7.3682 -7.3199 -7.3199 -7.2444 -7.2444 -7.2082 -7.2082 -7.1012 -7.1012 -7.0816 -7.0816 -7.0162 -7.0162 -6.9950 -6.9950 -6.9390 -6.9390 -6.9166 -6.9166 -6.8503 -6.8503 -6.8326 -6.8326 -5.5194 -5.5194 -5.4994 -5.4994 -4.7007 -4.7007 -4.6685 -4.6685 -4.6154 -4.6154 -4.5960 -4.5960 -1.6885 -1.6885 -1.6882 -1.6882 -1.2365 -1.2365 -1.2246 -1.2246 -0.7692 -0.7692 -0.7608 -0.7608 0.0898 0.0898 0.0947 0.0947 0.1471 0.1471 0.1657 0.1657 0.1751 0.1751 0.1935 0.1935 0.1986 0.1986 0.2084 0.2084 0.6265 0.6265 0.6451 0.6451 1.0090 1.0090 1.0221 1.0221 1.0340 1.0340 1.0714 1.0714 1.1267 1.1267 1.1706 1.1706 1.5611 1.5611 1.5625 1.5625 2.9202 2.9202 2.9611 2.9611 3.0560 3.0560 3.1023 3.1023 3.1211 3.1211 3.1316 3.1316 3.4710 3.4710 3.5052 3.5052 3.8483 3.8483 3.8506 3.8506 3.9438 3.9438 3.9519 3.9519 4.1043 4.1043 4.1090 4.1090 6.6498 6.6498 6.6519 6.6519 8.7552 8.7552 9.7548 9.7548 10.3958 10.3958 10.4245 10.4245 11.8897 11.8897 11.9211 11.9211 12.0573 12.0573 12.0926 12.0926 12.1557 12.1557 12.2987 12.2987 12.4212 12.4212 12.4573 12.4573 12.4700 12.4700 12.5063 12.5063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3848 ( 17035 PWs) bands (ev): -79.4660 -79.4660 -79.4660 -79.4660 -48.3404 -48.3404 -48.3404 -48.3404 -44.1689 -44.1689 -44.1689 -44.1689 -43.4543 -43.4543 -43.4543 -43.4543 -23.5731 -23.5731 -23.5485 -23.5485 -23.5280 -23.5280 -23.5227 -23.5227 -20.7867 -20.7867 -20.7820 -20.7820 -18.1472 -18.1472 -18.1464 -18.1464 -17.9345 -17.9345 -17.9345 -17.9345 -17.8230 -17.8230 -17.8167 -17.8167 -17.7986 -17.7986 -17.7921 -17.7921 -15.3809 -15.3809 -15.3567 -15.3567 -7.3655 -7.3655 -7.3214 -7.3214 -7.2423 -7.2423 -7.2084 -7.2084 -7.1014 -7.1014 -7.0858 -7.0858 -7.0156 -7.0156 -6.9934 -6.9934 -6.9388 -6.9388 -6.9168 -6.9168 -6.8494 -6.8494 -6.8315 -6.8315 -5.5091 -5.5091 -5.4934 -5.4934 -4.6966 -4.6966 -4.6685 -4.6685 -4.5897 -4.5897 -4.5762 -4.5762 -1.7166 -1.7166 -1.7125 -1.7125 -1.1944 -1.1944 -1.1925 -1.1925 -0.7244 -0.7244 -0.7151 -0.7151 0.0517 0.0517 0.0744 0.0744 0.1083 0.1083 0.1545 0.1545 0.1714 0.1714 0.1951 0.1951 0.2346 0.2346 0.2433 0.2433 0.6744 0.6744 0.6853 0.6853 0.9795 0.9795 1.0300 1.0300 1.0528 1.0528 1.0619 1.0619 1.0656 1.0656 1.0868 1.0868 1.4886 1.4886 1.4904 1.4904 2.9034 2.9034 2.9452 2.9452 2.9783 2.9783 2.9960 2.9960 3.0697 3.0697 3.0972 3.0972 3.4910 3.4910 3.5206 3.5206 3.8723 3.8723 3.8776 3.8776 3.9539 3.9539 3.9614 3.9614 4.1276 4.1276 4.1328 4.1328 6.5959 6.5959 6.5996 6.5996 9.2568 9.2568 10.0658 10.0658 10.5659 10.5659 10.6566 10.6566 11.1622 11.1622 11.6656 11.6656 12.0762 12.0762 12.1057 12.1057 12.2920 12.2920 12.4418 12.4418 12.4991 12.4991 12.6818 12.6818 12.7511 12.7511 12.8286 12.8286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17034 PWs) bands (ev): -79.4660 -79.4660 -79.4660 -79.4660 -48.3404 -48.3404 -48.3404 -48.3404 -44.1689 -44.1689 -44.1689 -44.1689 -43.4543 -43.4543 -43.4543 -43.4543 -23.5643 -23.5643 -23.5487 -23.5487 -23.5335 -23.5335 -23.5267 -23.5267 -20.7855 -20.7855 -20.7832 -20.7832 -18.1534 -18.1534 -18.1460 -18.1460 -17.9292 -17.9292 -17.9290 -17.9290 -17.8220 -17.8220 -17.8198 -17.8198 -17.7982 -17.7982 -17.7944 -17.7944 -15.3717 -15.3717 -15.3598 -15.3598 -7.3492 -7.3492 -7.3191 -7.3191 -7.2367 -7.2367 -7.2155 -7.2155 -7.0967 -7.0967 -7.0826 -7.0826 -7.0230 -7.0230 -6.9796 -6.9796 -6.9431 -6.9431 -6.9354 -6.9354 -6.8658 -6.8658 -6.8338 -6.8338 -5.5161 -5.5161 -5.5060 -5.5060 -4.6971 -4.6971 -4.6810 -4.6810 -4.6113 -4.6113 -4.6016 -4.6016 -1.6876 -1.6876 -1.6868 -1.6868 -1.2422 -1.2422 -1.2278 -1.2278 -0.7325 -0.7325 -0.7126 -0.7126 0.0784 0.0784 0.0919 0.0919 0.1637 0.1637 0.1800 0.1800 0.1962 0.1962 0.2050 0.2050 0.2274 0.2274 0.2521 0.2521 0.5615 0.5615 0.5658 0.5658 1.0011 1.0011 1.0158 1.0158 1.0282 1.0282 1.0419 1.0419 1.1375 1.1375 1.1595 1.1595 1.5649 1.5649 1.5669 1.5669 2.8692 2.8692 2.9382 2.9382 3.0596 3.0596 3.1033 3.1033 3.1132 3.1132 3.1424 3.1424 3.4957 3.4957 3.5301 3.5301 3.8592 3.8592 3.8618 3.8618 3.9614 3.9614 3.9685 3.9685 4.1112 4.1112 4.1258 4.1258 6.6553 6.6553 6.6565 6.6565 9.0806 9.0806 9.6783 9.6783 10.1922 10.1922 10.2814 10.2814 11.5465 11.5465 11.7546 11.7546 11.8632 11.8632 11.9794 11.9794 12.1216 12.1216 12.1658 12.1658 12.4101 12.4101 12.4418 12.4418 12.5436 12.5436 12.6849 12.6849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3848 ( 17038 PWs) bands (ev): -79.4660 -79.4660 -79.4660 -79.4660 -48.3404 -48.3404 -48.3404 -48.3404 -44.1689 -44.1689 -44.1689 -44.1689 -43.4543 -43.4543 -43.4543 -43.4543 -23.5640 -23.5640 -23.5485 -23.5485 -23.5334 -23.5334 -23.5266 -23.5266 -20.7852 -20.7852 -20.7829 -20.7829 -18.1499 -18.1499 -18.1494 -18.1494 -17.9347 -17.9347 -17.9347 -17.9347 -17.8204 -17.8204 -17.8159 -17.8159 -17.7965 -17.7965 -17.7920 -17.7920 -15.3746 -15.3746 -15.3625 -15.3625 -7.3455 -7.3455 -7.3134 -7.3134 -7.2405 -7.2405 -7.2178 -7.2178 -7.0953 -7.0953 -7.0767 -7.0767 -7.0272 -7.0272 -6.9795 -6.9795 -6.9428 -6.9428 -6.9341 -6.9341 -6.8664 -6.8664 -6.8343 -6.8343 -5.5086 -5.5086 -5.5007 -5.5007 -4.6957 -4.6957 -4.6817 -4.6817 -4.5891 -4.5891 -4.5824 -4.5824 -1.7127 -1.7127 -1.7078 -1.7078 -1.1938 -1.1938 -1.1916 -1.1916 -0.6916 -0.6916 -0.6836 -0.6836 0.0749 0.0749 0.1136 0.1136 0.1373 0.1373 0.1700 0.1700 0.1842 0.1842 0.2117 0.2117 0.2360 0.2360 0.2537 0.2537 0.6080 0.6080 0.6215 0.6215 0.9821 0.9821 1.0141 1.0141 1.0298 1.0298 1.0376 1.0376 1.0399 1.0399 1.0610 1.0610 1.4947 1.4947 1.4970 1.4970 2.8689 2.8689 2.9386 2.9386 2.9850 2.9850 3.0028 3.0028 3.0794 3.0794 3.1529 3.1529 3.5082 3.5082 3.5363 3.5363 3.8725 3.8725 3.8809 3.8809 3.9601 3.9601 3.9691 3.9691 4.1304 4.1304 4.1466 4.1466 6.5963 6.5963 6.6030 6.6030 9.4669 9.4669 9.9151 9.9151 10.4756 10.4756 10.4977 10.4977 11.2547 11.2547 11.4646 11.4646 11.7558 11.7559 11.9463 11.9463 12.1701 12.1701 12.3761 12.3762 12.4385 12.4385 12.6447 12.6447 12.8657 12.8657 13.0344 13.0345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8894 ev ! total energy = -1360.96405888 Ry Harris-Foulkes estimate = -1360.96405888 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -789.56846185 Ry hartree contribution = 465.50518062 Ry xc contribution = -241.97695958 Ry ewald contribution = -794.92381807 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2RbPdF5.save init_run : 3.20s CPU 3.44s WALL ( 1 calls) electrons : 73.75s CPU 77.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.06s CPU 2.10s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 61.12s CPU 61.58s WALL ( 9 calls) sum_band : 9.64s CPU 11.12s WALL ( 9 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 10 calls) v_h : 0.03s CPU 0.03s WALL ( 10 calls) v_xc : 0.21s CPU 0.21s WALL ( 10 calls) newd : 2.74s CPU 4.46s WALL ( 10 calls) mix_rho : 0.14s CPU 0.15s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 114 calls) cegterg : 58.93s CPU 59.38s WALL ( 54 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.67s WALL ( 54 calls) addusdens : 1.99s CPU 3.40s WALL ( 9 calls) Called by *egterg: h_psi : 33.70s CPU 34.10s WALL ( 278 calls) s_psi : 3.68s CPU 3.66s WALL ( 278 calls) g_psi : 0.05s CPU 0.05s WALL ( 218 calls) cdiaghg : 15.98s CPU 16.05s WALL ( 272 calls) cegterg:over : 2.82s CPU 2.84s WALL ( 218 calls) cegterg:upda : 2.06s CPU 2.05s WALL ( 218 calls) cegterg:last : 0.82s CPU 0.82s WALL ( 54 calls) cdiaghg:chol : 0.76s CPU 0.78s WALL ( 272 calls) cdiaghg:inve : 0.57s CPU 0.60s WALL ( 272 calls) cdiaghg:para : 1.30s CPU 1.31s WALL ( 544 calls) Called by h_psi: h_psi:vloc : 27.22s CPU 27.66s WALL ( 278 calls) h_psi:vnl : 6.33s CPU 6.32s WALL ( 278 calls) add_vuspsi : 3.15s CPU 3.16s WALL ( 278 calls) General routines calbec : 4.33s CPU 4.32s WALL ( 332 calls) fft : 0.57s CPU 0.59s WALL ( 294 calls) ffts : 0.04s CPU 0.04s WALL ( 76 calls) fftw : 29.99s CPU 30.42s WALL ( 131652 calls) interpolate : 0.18s CPU 0.19s WALL ( 76 calls) Parallel routines fft_scatter : 19.81s CPU 19.98s WALL ( 132022 calls) PWSCF : 1m23.86s CPU 1m31.27s WALL This run was terminated on: 17:23:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=