Program PWSCF v.5.1.1 starts on 23Jul2015 at 15: 3:27 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 13 4 2808 687 108 Max 33 14 5 2829 710 124 Sum 1049 421 129 90273 22285 3733 bravais-lattice index = 14 lattice parameter (alat) = 5.4330 a.u. unit-cell volume = 563.7603 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.432962 celldm(2)= 1.000000 celldm(3)= 3.515478 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 3.515478 ) 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 0.284456 ) PseudoPot. # 1 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 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. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Pd 10.00 106.42000 Pd( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -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: E 1 C2 -C2 2 -2 2C2'-2C2' 3 -3 4 -4 2C2''-2C2' 5 -5 6 -6 2C4 7 8 i 9 s_h -s_h 10 -10 2s_v-2s_v 11 -11 12 -12 2s_d-2s_d 13 -13 14 -14 2S4 15 16 -E -1 -2C4 -7 -8 -i -9 -2S4 -15 -16 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0948188), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.0948188), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.0948188), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.0948188), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.0948188), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.0948188), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.0948188), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.0948188), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.0948188), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.0948188), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 90273 G-vectors FFT dimensions: ( 40, 40, 135) Smooth grid: 22285 G-vectors FFT dimensions: ( 24, 24, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 178, 60) NL pseudopotentials 0.22 Mb ( 89, 164) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2827) G-vector shells 0.01 Mb ( 1369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 178, 240) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 0.30 Mb ( 164, 2, 60) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 49.99770, renormalised to 50.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 8.0 secs total energy = -310.19498866 Ry Harris-Foulkes estimate = -311.00747455 Ry estimated scf accuracy < 1.70976571 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.5 total cpu time spent up to now is 11.5 secs total energy = -309.68239038 Ry Harris-Foulkes estimate = -311.96948845 Ry estimated scf accuracy < 17.91402125 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 3.4 total cpu time spent up to now is 14.8 secs total energy = -310.84288590 Ry Harris-Foulkes estimate = -310.86833521 Ry estimated scf accuracy < 0.08330346 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 17.7 secs total energy = -310.84651949 Ry Harris-Foulkes estimate = -310.85669588 Ry estimated scf accuracy < 0.03199872 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-05, avg # of iterations = 1.9 total cpu time spent up to now is 20.3 secs total energy = -310.84695418 Ry Harris-Foulkes estimate = -310.85177700 Ry estimated scf accuracy < 0.03339930 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 22.7 secs total energy = -310.84941928 Ry Harris-Foulkes estimate = -310.85014450 Ry estimated scf accuracy < 0.00582338 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 25.0 secs total energy = -310.84963619 Ry Harris-Foulkes estimate = -310.84970046 Ry estimated scf accuracy < 0.00032785 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.3 total cpu time spent up to now is 27.7 secs total energy = -310.84965830 Ry Harris-Foulkes estimate = -310.84968420 Ry estimated scf accuracy < 0.00013844 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 1.9 total cpu time spent up to now is 30.3 secs total energy = -310.84967251 Ry Harris-Foulkes estimate = -310.84967396 Ry estimated scf accuracy < 0.00000851 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.2 total cpu time spent up to now is 33.0 secs total energy = -310.84967351 Ry Harris-Foulkes estimate = -310.84967361 Ry estimated scf accuracy < 0.00000116 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 35.8 secs total energy = -310.84967382 Ry Harris-Foulkes estimate = -310.84967376 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 1.1 total cpu time spent up to now is 38.2 secs total energy = -310.84967386 Ry Harris-Foulkes estimate = -310.84967383 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.3 total cpu time spent up to now is 41.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2757 PWs) bands (ev): -10.6999 -10.6999 0.9033 0.9033 2.8956 2.8956 3.9228 3.9228 4.9258 4.9258 5.1041 5.1041 5.7044 5.7044 6.0226 6.0226 6.1109 6.1109 6.5147 6.5147 6.5376 6.5376 7.1301 7.1301 7.5491 7.5491 7.7260 7.7260 8.1262 8.1262 8.3187 8.3187 8.5014 8.5014 8.8592 8.8592 9.1715 9.1715 9.9641 9.9641 10.0199 10.0199 10.3001 10.3001 10.5180 10.5180 10.8149 10.8149 10.9536 10.9536 11.8447 11.8447 12.0842 12.0842 12.7689 12.7689 15.1160 15.1160 15.1749 15.1749 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 0.6930 0.6930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0948 ( 2776 PWs) bands (ev): -10.6998 -10.6998 0.8937 0.8937 2.9047 2.9047 3.9900 3.9900 4.9449 4.9449 5.1273 5.1273 5.5159 5.5159 6.0229 6.0229 6.2243 6.2243 6.3788 6.3788 6.4136 6.4136 7.1254 7.1254 7.7724 7.7724 7.9140 7.9140 8.1673 8.1673 8.3634 8.3634 8.4957 8.4957 8.6615 8.6615 9.1726 9.1726 9.9412 9.9412 9.9860 9.9860 10.2398 10.2398 10.3302 10.3302 10.8161 10.8161 10.9437 10.9437 12.0985 12.0985 12.3521 12.3521 12.6671 12.6671 15.0298 15.0298 15.0834 15.0834 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 0.4423 0.4423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2771 PWs) bands (ev): -10.6335 -10.6335 1.0606 1.0606 2.9322 2.9322 4.0727 4.0727 4.6474 4.6474 5.0658 5.0658 5.8999 5.8999 6.0509 6.0509 6.2083 6.2083 6.3133 6.3133 6.5724 6.5724 7.0280 7.0280 7.4072 7.4072 7.6870 7.6870 8.3026 8.3026 8.6459 8.6459 8.9470 8.9470 9.0451 9.0451 9.2007 9.2007 9.7818 9.7818 10.3014 10.3014 10.4023 10.4023 10.5410 10.5410 10.6828 10.6828 10.7647 10.7647 11.8295 11.8295 12.0989 12.0989 13.1784 13.1784 14.3765 14.3765 15.2104 15.2104 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 0.4346 0.4346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.0948 ( 2771 PWs) bands (ev): -10.6335 -10.6335 1.0518 1.0518 2.9504 2.9504 4.1161 4.1161 4.6653 4.6653 5.0836 5.0836 5.7801 5.7801 5.8714 5.8714 6.2779 6.2779 6.3239 6.3239 6.4636 6.4636 7.1047 7.1047 7.5880 7.5880 7.8606 7.8606 8.2547 8.2547 8.6719 8.6719 8.9133 8.9133 8.9572 8.9572 9.2573 9.2573 9.7850 9.7850 10.0279 10.0279 10.2439 10.2439 10.6194 10.6194 10.6988 10.6988 10.8140 10.8140 12.0774 12.0774 12.3296 12.3296 12.9089 12.9089 14.4470 14.4470 15.1432 15.1432 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 0.7889 0.7889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2784 PWs) bands (ev): -10.4791 -10.4791 1.4304 1.4304 2.9746 2.9746 4.0157 4.0157 4.1472 4.1472 5.1239 5.1239 5.3655 5.3655 6.2152 6.2152 6.2598 6.2598 6.6638 6.6638 6.7057 6.7057 7.3926 7.3926 7.6346 7.6346 7.7587 7.7587 8.4530 8.4530 8.5181 8.5181 8.8233 8.8233 9.3700 9.3700 10.0023 10.0023 10.2704 10.2704 10.3422 10.3422 10.4602 10.4602 10.6725 10.6725 10.8671 10.8671 11.5254 11.5254 11.7534 11.7534 12.1800 12.1800 13.1922 13.1922 14.2397 14.2397 15.3183 15.3183 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.0948 ( 2790 PWs) bands (ev): -10.4791 -10.4791 1.4230 1.4230 3.0208 3.0208 4.0469 4.0469 4.1083 4.1083 5.1328 5.1328 5.2324 5.2324 6.1342 6.1342 6.2823 6.2823 6.6134 6.6134 6.8437 6.8437 7.3537 7.3537 7.8076 7.8076 7.8580 7.8580 8.3313 8.3313 8.5106 8.5106 8.9472 8.9472 9.4267 9.4267 9.9307 9.9307 10.1115 10.1115 10.2864 10.2864 10.4269 10.4269 10.5621 10.5621 10.8012 10.8012 11.7522 11.7522 12.0199 12.0199 12.2885 12.2885 12.6606 12.6606 14.5522 14.5522 15.2896 15.2896 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2794 PWs) bands (ev): -10.3493 -10.3493 1.7446 1.7446 2.9544 2.9544 3.5797 3.5797 3.8608 3.8608 5.1768 5.1768 5.2753 5.2753 6.1753 6.1753 6.4250 6.4250 6.7047 6.7047 6.7470 6.7470 7.6610 7.6610 7.8222 7.8222 8.2001 8.2001 8.4421 8.4421 8.5666 8.5666 8.8359 8.8359 9.0761 9.0761 10.0603 10.0603 10.1424 10.1424 10.3150 10.3150 10.9456 10.9456 11.7558 11.7558 11.8976 11.8976 12.0407 12.0407 12.2809 12.2809 12.8030 12.8030 13.6882 13.6882 14.7112 14.7112 15.3775 15.3775 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 0.9823 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.0948 ( 2791 PWs) bands (ev): -10.3493 -10.3493 1.7359 1.7359 3.0435 3.0435 3.6414 3.6414 3.7313 3.7313 5.0780 5.0780 5.1839 5.1839 6.3350 6.3350 6.3610 6.3610 6.7213 6.7213 6.7475 6.7475 7.8013 7.8013 7.9601 7.9601 8.1763 8.1763 8.3148 8.3148 8.4749 8.4749 9.0587 9.0587 9.1622 9.1622 9.8551 9.8551 10.2467 10.2467 10.3548 10.3548 10.5289 10.5289 11.7387 11.7387 12.0043 12.0043 12.1663 12.1663 12.3080 12.3080 12.6965 12.6965 13.6897 13.6897 14.7202 14.7202 15.3731 15.3731 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 0.9988 0.9988 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2774 PWs) bands (ev): -10.5686 -10.5686 1.2084 1.2084 2.9647 2.9647 4.1977 4.1977 4.6072 4.6072 4.8038 4.8038 5.9977 5.9977 6.1626 6.1626 6.2887 6.2887 6.3218 6.3218 6.4563 6.4563 7.0569 7.0569 7.1746 7.1746 7.8214 7.8214 8.6375 8.6375 8.7597 8.7597 8.8933 8.8933 9.2551 9.2551 9.4990 9.4990 9.6889 9.6889 10.2643 10.2643 10.4398 10.4398 10.5384 10.5384 10.6706 10.6706 10.7582 10.7582 11.7699 11.7699 12.1396 12.1396 13.5639 13.5639 14.1774 14.1774 14.9181 14.9181 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 0.0371 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.0948 ( 2783 PWs) bands (ev): -10.5686 -10.5686 1.2003 1.2003 2.9900 2.9900 4.2172 4.2172 4.6184 4.6184 4.8292 4.8292 5.8832 5.8832 5.9719 5.9719 6.1817 6.1817 6.4218 6.4218 6.4606 6.4606 7.1721 7.1721 7.2975 7.2975 8.0375 8.0375 8.5419 8.5419 8.7498 8.7498 8.9349 8.9349 9.1304 9.1304 9.5488 9.5488 9.7528 9.7528 9.9447 9.9447 10.3566 10.3566 10.4120 10.4120 10.7022 10.7022 10.9889 10.9889 12.0507 12.0507 12.3096 12.3096 13.0083 13.0083 14.5952 14.5952 14.7938 14.7938 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 0.9638 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2777 PWs) bands (ev): -10.4175 -10.4175 1.5569 1.5569 3.0101 3.0101 4.0488 4.0488 4.2443 4.2443 4.8114 4.8114 5.3686 5.3686 6.2436 6.2436 6.3523 6.3523 6.6106 6.6106 6.7875 6.7875 7.2776 7.2776 7.3157 7.3157 8.1059 8.1059 8.5341 8.5341 8.9147 8.9147 9.0921 9.0921 9.2231 9.2231 10.0312 10.0312 10.1061 10.1061 10.2000 10.2000 10.3109 10.3109 10.9345 10.9345 10.9964 10.9964 11.5929 11.5929 11.6718 11.6718 12.2045 12.2045 13.4691 13.4691 14.5673 14.5673 14.9543 14.9543 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.0948 ( 2783 PWs) bands (ev): -10.4175 -10.4175 1.5500 1.5500 3.0546 3.0546 4.0835 4.0835 4.1977 4.1977 4.8240 4.8240 5.2338 5.2338 6.1141 6.1141 6.4496 6.4496 6.5699 6.5699 6.9273 6.9273 7.2882 7.2882 7.3629 7.3629 8.2896 8.2896 8.5057 8.5057 8.7634 8.7634 9.1784 9.1784 9.3272 9.3272 9.8389 9.8389 9.8838 9.8838 10.1696 10.1696 10.3863 10.3863 10.7169 10.7169 11.1195 11.1195 11.8702 11.8702 11.9895 11.9895 12.2670 12.2670 12.8036 12.8036 14.6146 14.6146 15.2838 15.2838 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2783 PWs) bands (ev): -10.2907 -10.2907 1.8552 1.8552 3.0067 3.0067 3.6258 3.6258 3.9469 3.9469 4.8978 4.8978 5.1965 5.1965 6.1881 6.1881 6.3411 6.3411 6.8285 6.8285 6.8612 6.8612 7.3943 7.3943 7.5144 7.5144 8.1180 8.1180 8.7903 8.7903 8.9422 8.9422 9.0255 9.0255 9.2768 9.2768 9.8963 9.8963 10.1127 10.1127 10.2155 10.2155 10.9598 10.9598 11.5763 11.5763 11.7736 11.7736 12.2155 12.2155 12.5045 12.5045 12.9238 12.9238 13.9897 13.9897 15.0411 15.0411 15.1349 15.1349 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.0948 ( 2785 PWs) bands (ev): -10.2907 -10.2907 1.8473 1.8473 3.0815 3.0815 3.6851 3.6851 3.8384 3.8384 4.8877 4.8877 5.0195 5.0195 6.2221 6.2221 6.4939 6.4939 6.8089 6.8089 6.8786 6.8786 7.3896 7.3896 7.4637 7.4637 8.3643 8.3643 8.7494 8.7494 8.9175 8.9175 8.9654 8.9654 9.4461 9.4461 9.7103 9.7103 10.0267 10.0267 10.2574 10.2574 10.6776 10.6776 11.7909 11.7909 11.9940 11.9940 12.1883 12.1883 12.5127 12.5127 12.8155 12.8155 13.9399 13.9399 14.6187 14.6187 15.3982 15.3982 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 0.9994 0.9994 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2768 PWs) bands (ev): -10.2744 -10.2744 1.8575 1.8575 3.0778 3.0778 4.0201 4.0201 4.2189 4.2189 4.4606 4.4606 5.1235 5.1235 5.7590 5.7590 6.4309 6.4309 6.7312 6.7312 6.9362 6.9362 7.0124 7.0124 7.6686 7.6686 8.5227 8.5227 8.7717 8.7717 8.9193 8.9193 9.6112 9.6112 9.7962 9.7962 10.0230 10.0230 10.0895 10.0895 10.1789 10.1789 10.2542 10.2542 11.1952 11.1952 11.3278 11.3278 11.4903 11.4903 12.0782 12.0782 12.4311 12.4311 14.2322 14.2322 14.4484 14.4484 15.4235 15.4235 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 0.7786 0.7786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.0948 ( 2767 PWs) bands (ev): -10.2744 -10.2744 1.8517 1.8517 3.1178 3.1178 4.0774 4.0774 4.2694 4.2694 4.3481 4.3481 4.9684 4.9684 5.7196 5.7196 6.4859 6.4859 6.8514 6.8514 6.9783 6.9783 7.0758 7.0758 7.6611 7.6611 8.6342 8.6342 8.7720 8.7720 8.9581 8.9581 9.3285 9.3285 9.5019 9.5019 9.9434 9.9434 10.0700 10.0700 10.2999 10.2999 10.3505 10.3505 10.8514 10.8514 11.8254 11.8254 11.9611 11.9611 12.1064 12.1064 12.5405 12.5405 13.3740 13.3740 14.1830 14.1830 16.2195 16.2195 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 0.9999 0.9999 0.3070 0.3070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2774 PWs) bands (ev): -10.1546 -10.1546 2.1180 2.1180 3.1146 3.1146 3.7104 3.7104 4.0074 4.0074 4.4845 4.4845 4.8955 4.8955 5.6698 5.6698 6.2232 6.2232 6.6987 6.6987 6.7985 6.7985 7.0985 7.0985 8.0852 8.0852 8.1943 8.1943 9.1301 9.1301 9.2110 9.2110 9.5252 9.5252 9.9409 9.9409 10.0433 10.0433 10.2570 10.2570 10.2839 10.2839 10.9518 10.9518 11.1524 11.1524 11.4465 11.4465 12.8391 12.8391 12.9532 12.9532 13.2152 13.2152 14.1259 14.1259 15.7069 15.7069 15.8425 15.8425 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 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 = 0.2857 0.4286 0.0948 ( 2772 PWs) bands (ev): -10.1546 -10.1546 2.1126 2.1126 3.1564 3.1564 3.7743 3.7743 4.0330 4.0330 4.3593 4.3593 4.7229 4.7229 5.6763 5.6763 6.4505 6.4505 6.6560 6.6560 6.9254 6.9254 7.0933 7.0933 8.0729 8.0729 8.3312 8.3312 8.7972 8.7972 9.0521 9.0521 9.5371 9.5371 9.7229 9.7229 10.0652 10.0652 10.2335 10.2335 10.5376 10.5376 10.8254 10.8254 11.5703 11.5703 11.8764 11.8764 12.3088 12.3088 12.9889 12.9889 13.3515 13.3515 13.9745 13.9745 15.0569 15.0569 16.2201 16.2201 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 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 = 0.4286 0.4286-0.0000 ( 2784 PWs) bands (ev): -10.0408 -10.0408 2.3444 2.3444 3.1919 3.1919 3.6839 3.6839 3.8086 3.8086 4.4746 4.4746 4.5744 4.5744 5.3281 5.3281 6.2485 6.2485 6.3499 6.3499 6.4850 6.4850 7.1816 7.1816 7.7002 7.7002 9.0765 9.0765 9.2992 9.2992 9.4426 9.4426 9.9281 9.9281 10.0343 10.0343 10.1700 10.1700 10.5812 10.5812 10.7367 10.7367 10.7442 10.7442 11.2936 11.2936 11.5089 11.5089 13.4904 13.4904 13.6249 13.6249 13.9653 13.9653 14.2307 14.2307 16.0238 16.0238 17.3860 17.3861 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 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 = 0.4286 0.4286 0.0948 ( 2775 PWs) bands (ev): -10.0408 -10.0408 2.3421 2.3421 3.2084 3.2084 3.7709 3.7709 3.9154 3.9154 4.2758 4.2758 4.3648 4.3648 5.3764 5.3764 6.2362 6.2362 6.5417 6.5417 6.7508 6.7508 7.1423 7.1423 7.8854 7.8854 8.5592 8.5592 8.7491 8.7491 9.3232 9.3232 9.6367 9.6367 10.0966 10.0966 10.4433 10.4433 10.8191 10.8191 11.1445 11.1445 11.3460 11.3460 11.4125 11.4125 11.7356 11.7356 12.6631 12.6631 13.2968 13.2968 13.4274 13.4274 14.9849 14.9849 16.5825 16.5825 16.6340 16.6340 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 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 12.0953 ev ! total energy = -310.84967392 Ry Harris-Foulkes estimate = -310.84967387 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.56125473 Ry hartree contribution = 55.29330960 Ry xc contribution = -98.46819341 Ry ewald contribution = -257.11327617 Ry smearing contrib. (-TS) = -0.00025922 Ry convergence has been achieved in 13 iterations Writing output data file Pd2N.save init_run : 1.65s CPU 2.87s WALL ( 1 calls) electrons : 35.53s CPU 36.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.76s WALL ( 1 calls) potinit : 0.08s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 27.37s CPU 27.67s WALL ( 13 calls) sum_band : 5.66s CPU 5.77s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.18s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.14s WALL ( 14 calls) newd : 2.41s CPU 2.43s WALL ( 14 calls) mix_rho : 0.08s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 540 calls) cegterg : 26.19s CPU 26.46s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.62s WALL ( 260 calls) addusdens : 0.87s CPU 0.88s WALL ( 13 calls) Called by *egterg: h_psi : 17.73s CPU 18.24s WALL ( 839 calls) s_psi : 2.03s CPU 2.04s WALL ( 839 calls) g_psi : 0.01s CPU 0.02s WALL ( 559 calls) cdiaghg : 4.89s CPU 4.90s WALL ( 819 calls) cegterg:over : 0.92s CPU 0.85s WALL ( 559 calls) cegterg:upda : 0.08s CPU 0.28s WALL ( 559 calls) cegterg:last : 0.08s CPU 0.18s WALL ( 260 calls) Called by h_psi: h_psi:vloc : 15.37s CPU 15.76s WALL ( 839 calls) h_psi:vnl : 2.35s CPU 2.46s WALL ( 839 calls) add_vuspsi : 1.14s CPU 1.36s WALL ( 839 calls) General routines calbec : 1.69s CPU 1.48s WALL ( 1099 calls) fft : 0.27s CPU 0.38s WALL ( 418 calls) ffts : 0.03s CPU 0.04s WALL ( 108 calls) fftw : 18.05s CPU 18.23s WALL ( 175608 calls) interpolate : 0.09s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 14.19s CPU 13.77s WALL ( 176134 calls) PWSCF : 39.46s CPU 45.18s WALL This run was terminated on: 15: 4:13 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=