Program PWSCF v.5.1.1 starts on 15Dec2015 at 16:24:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 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 80 46 13 2562 1122 178 Max 81 47 14 2566 1143 180 Sum 3863 2233 663 123045 54265 8607 bravais-lattice index = 14 lattice parameter (alat) = 15.6615 a.u. unit-cell volume = 1248.2289 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 15.661482 celldm(2)= 0.610219 celldm(3)= 0.612052 celldm(4)= 0.493042 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 0.610219 0.000000 ) a(3) = ( 0.000000 0.301767 0.532488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.638757 -0.928701 ) b(3) = ( 0.000000 0.000000 1.877975 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3129959), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.6259918), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.9389877), wk = 0.0092593 k( 5) = ( 0.0000000 0.2731261 -0.1547835), wk = 0.0185185 k( 6) = ( 0.0000000 0.2731261 0.1582124), wk = 0.0185185 k( 7) = ( 0.0000000 0.2731261 0.4712082), wk = 0.0185185 k( 8) = ( 0.0000000 0.2731261 -1.0937712), wk = 0.0185185 k( 9) = ( 0.0000000 0.2731261 -0.7807753), wk = 0.0185185 k( 10) = ( 0.0000000 0.2731261 -0.4677794), wk = 0.0185185 k( 11) = ( 0.0000000 0.5462522 -0.3095671), wk = 0.0185185 k( 12) = ( 0.0000000 0.5462522 0.0034288), wk = 0.0185185 k( 13) = ( 0.0000000 0.5462522 0.3164247), wk = 0.0185185 k( 14) = ( 0.0000000 0.5462522 -1.2485547), wk = 0.0185185 k( 15) = ( 0.0000000 0.5462522 -0.9355588), wk = 0.0185185 k( 16) = ( 0.0000000 0.5462522 -0.6225629), wk = 0.0185185 k( 17) = ( 0.0000000 -0.8193783 0.4643506), wk = 0.0092593 k( 18) = ( 0.0000000 -0.8193783 0.7773465), wk = 0.0185185 k( 19) = ( 0.0000000 -0.8193783 1.0903424), wk = 0.0185185 k( 20) = ( 0.0000000 -0.8193783 -0.4746371), wk = 0.0092593 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3129959), wk = 0.0370370 k( 23) = ( 0.3333333 -0.0000000 0.6259918), wk = 0.0370370 k( 24) = ( 0.3333333 -0.0000000 -0.9389877), wk = 0.0185185 k( 25) = ( 0.3333333 0.2731261 -0.1547835), wk = 0.0370370 k( 26) = ( 0.3333333 0.2731261 0.1582124), wk = 0.0370370 k( 27) = ( 0.3333333 0.2731261 0.4712082), wk = 0.0370370 k( 28) = ( 0.3333333 0.2731261 -1.0937712), wk = 0.0370370 k( 29) = ( 0.3333333 0.2731261 -0.7807753), wk = 0.0370370 k( 30) = ( 0.3333333 0.2731261 -0.4677794), wk = 0.0370370 k( 31) = ( 0.3333333 0.5462522 -0.3095671), wk = 0.0370370 k( 32) = ( 0.3333333 0.5462522 0.0034288), wk = 0.0370370 k( 33) = ( 0.3333333 0.5462522 0.3164247), wk = 0.0370370 k( 34) = ( 0.3333333 0.5462522 -1.2485547), wk = 0.0370370 k( 35) = ( 0.3333333 0.5462522 -0.9355588), wk = 0.0370370 k( 36) = ( 0.3333333 0.5462522 -0.6225629), wk = 0.0370370 k( 37) = ( 0.3333333 -0.8193783 0.4643506), wk = 0.0185185 k( 38) = ( 0.3333333 -0.8193783 0.7773465), wk = 0.0370370 k( 39) = ( 0.3333333 -0.8193783 1.0903424), wk = 0.0370370 k( 40) = ( 0.3333333 -0.8193783 -0.4746371), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0185185 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0370370 k( 23) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 24) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0185185 k( 25) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 26) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0370370 k( 27) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0370370 k( 29) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0370370 k( 30) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 33) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0370370 k( 35) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0370370 k( 37) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 40) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 Dense grid: 123045 G-vectors FFT dimensions: ( 90, 60, 60) Smooth grid: 54265 G-vectors FFT dimensions: ( 72, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 292, 76) NL pseudopotentials 0.55 Mb ( 146, 248) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2566) G-vector shells 0.02 Mb ( 2518) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 292, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99515, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 46.5 secs per-process dynamical memory: 72.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 86.7 secs total energy = -298.08189507 Ry Harris-Foulkes estimate = -299.46344791 Ry estimated scf accuracy < 3.43249264 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 105.0 secs total energy = -297.72300694 Ry Harris-Foulkes estimate = -298.26395730 Ry estimated scf accuracy < 0.90402512 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.6 total cpu time spent up to now is 155.9 secs total energy = -298.36737765 Ry Harris-Foulkes estimate = -298.71546517 Ry estimated scf accuracy < 0.92120585 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 177.7 secs total energy = -298.15762566 Ry Harris-Foulkes estimate = -298.40069194 Ry estimated scf accuracy < 0.32004892 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 4.0 total cpu time spent up to now is 221.9 secs total energy = -298.49293921 Ry Harris-Foulkes estimate = -298.93010574 Ry estimated scf accuracy < 1.51641949 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 243.3 secs total energy = -298.03067583 Ry Harris-Foulkes estimate = -298.51691803 Ry estimated scf accuracy < 0.75629500 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 4.0 total cpu time spent up to now is 291.9 secs total energy = -298.28029528 Ry Harris-Foulkes estimate = -298.61102015 Ry estimated scf accuracy < 0.54635068 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 3.9 total cpu time spent up to now is 335.4 secs total energy = -298.43997137 Ry Harris-Foulkes estimate = -298.44082988 Ry estimated scf accuracy < 0.02666659 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 3.0 total cpu time spent up to now is 362.3 secs total energy = -298.43965974 Ry Harris-Foulkes estimate = -298.44309826 Ry estimated scf accuracy < 0.02742958 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 380.4 secs total energy = -298.42518892 Ry Harris-Foulkes estimate = -298.43983421 Ry estimated scf accuracy < 0.02016511 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 3.6 total cpu time spent up to now is 422.6 secs total energy = -298.43844629 Ry Harris-Foulkes estimate = -298.43926840 Ry estimated scf accuracy < 0.01485027 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 441.0 secs total energy = -298.44105135 Ry Harris-Foulkes estimate = -298.43849514 Ry estimated scf accuracy < 0.01319651 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 458.7 secs total energy = -298.43927678 Ry Harris-Foulkes estimate = -298.44116477 Ry estimated scf accuracy < 0.01853153 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 476.4 secs total energy = -298.43633656 Ry Harris-Foulkes estimate = -298.43931424 Ry estimated scf accuracy < 0.01519924 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 494.1 secs total energy = -298.43422840 Ry Harris-Foulkes estimate = -298.43650530 Ry estimated scf accuracy < 0.00896575 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.7 total cpu time spent up to now is 512.9 secs total energy = -298.43331061 Ry Harris-Foulkes estimate = -298.43470871 Ry estimated scf accuracy < 0.00334587 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 4.9 total cpu time spent up to now is 546.6 secs total energy = -298.43442432 Ry Harris-Foulkes estimate = -298.43441430 Ry estimated scf accuracy < 0.00002419 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 4.1 total cpu time spent up to now is 586.7 secs total energy = -298.43443147 Ry Harris-Foulkes estimate = -298.43445442 Ry estimated scf accuracy < 0.00009505 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 604.4 secs total energy = -298.43439137 Ry Harris-Foulkes estimate = -298.43443264 Ry estimated scf accuracy < 0.00005416 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 4.0 total cpu time spent up to now is 645.0 secs total energy = -298.43444936 Ry Harris-Foulkes estimate = -298.43445282 Ry estimated scf accuracy < 0.00009051 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 662.7 secs total energy = -298.43442150 Ry Harris-Foulkes estimate = -298.43444939 Ry estimated scf accuracy < 0.00008424 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 684.2 secs total energy = -298.43441774 Ry Harris-Foulkes estimate = -298.43442439 Ry estimated scf accuracy < 0.00003112 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 4.8 total cpu time spent up to now is 712.0 secs total energy = -298.43442223 Ry Harris-Foulkes estimate = -298.43442308 Ry estimated scf accuracy < 0.00000628 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-09, avg # of iterations = 3.4 total cpu time spent up to now is 736.1 secs total energy = -298.43442267 Ry Harris-Foulkes estimate = -298.43442310 Ry estimated scf accuracy < 0.00000307 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-09, avg # of iterations = 2.2 total cpu time spent up to now is 755.7 secs total energy = -298.43442284 Ry Harris-Foulkes estimate = -298.43442282 Ry estimated scf accuracy < 0.00000204 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 1.9 total cpu time spent up to now is 775.0 secs total energy = -298.43442301 Ry Harris-Foulkes estimate = -298.43442295 Ry estimated scf accuracy < 0.00000194 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 792.7 secs total energy = -298.43442255 Ry Harris-Foulkes estimate = -298.43442304 Ry estimated scf accuracy < 0.00000198 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 1.1 total cpu time spent up to now is 810.4 secs total energy = -298.43442222 Ry Harris-Foulkes estimate = -298.43442264 Ry estimated scf accuracy < 0.00000108 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 837.8 secs total energy = -298.43442252 Ry Harris-Foulkes estimate = -298.43442252 Ry estimated scf accuracy < 0.00000005 Ry iteration # 30 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-11, avg # of iterations = 2.1 total cpu time spent up to now is 858.0 secs total energy = -298.43442252 Ry Harris-Foulkes estimate = -298.43442252 Ry estimated scf accuracy < 0.00000005 Ry iteration # 31 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 889.9 secs total energy = -298.43442251 Ry Harris-Foulkes estimate = -298.43442254 Ry estimated scf accuracy < 0.00000008 Ry iteration # 32 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 1.2 total cpu time spent up to now is 907.9 secs total energy = -298.43442250 Ry Harris-Foulkes estimate = -298.43442252 Ry estimated scf accuracy < 0.00000003 Ry iteration # 33 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.32E-11, avg # of iterations = 3.0 total cpu time spent up to now is 940.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6771 PWs) bands (ev): -20.2888 -20.2888 -20.1409 -20.1409 -17.4724 -17.4724 -17.4623 -17.4623 -17.4249 -17.4249 -17.1698 -17.1698 -17.0184 -17.0184 -16.9436 -16.9436 -9.0443 -9.0443 -8.0761 -8.0761 -5.8431 -5.8431 -5.4724 -5.4724 -5.4403 -5.4403 -5.3123 -5.3123 -5.2219 -5.2219 -5.0750 -5.0750 -2.6681 -2.6681 -2.2424 -2.2424 -2.1769 -2.1769 -2.0607 -2.0607 -1.9959 -1.9959 -1.5792 -1.5792 -1.5105 -1.5105 -1.4050 -1.4050 -1.3873 -1.3873 -1.2969 -1.2969 -0.1632 -0.1632 -0.0460 -0.0460 0.6668 0.6668 0.8453 0.8453 0.8605 0.8605 0.8711 0.8711 6.5450 6.5450 8.8456 8.8456 9.2149 9.2149 10.0293 10.0293 10.3797 10.3797 10.5265 10.5265 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 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 0.3130 ( 6789 PWs) bands (ev): -20.2528 -20.2528 -20.1187 -20.1184 -17.6079 -17.6026 -17.5228 -17.5219 -17.3398 -17.3345 -17.1753 -17.1741 -17.0393 -17.0385 -16.9469 -16.9467 -8.8458 -8.8457 -7.8852 -7.8850 -6.0927 -6.0873 -5.5383 -5.5362 -5.4220 -5.4159 -5.2396 -5.2335 -5.1126 -5.1074 -5.0099 -5.0088 -2.6657 -2.6645 -2.2881 -2.2875 -2.1691 -2.1671 -2.0544 -2.0521 -1.9831 -1.9823 -1.7101 -1.7098 -1.6083 -1.6028 -1.4700 -1.4547 -1.4006 -1.3950 -1.2509 -1.2447 -0.2446 -0.2427 -0.0832 -0.0826 0.5387 0.5456 0.6691 0.6727 0.7188 0.7287 0.8328 0.8339 6.8643 6.8644 9.0248 9.0261 9.4605 9.4608 10.0854 10.0996 10.5468 10.5597 10.7013 10.7096 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 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 0.6260 ( 6788 PWs) bands (ev): -20.1697 -20.1696 -20.0785 -20.0782 -17.7482 -17.7440 -17.6668 -17.6649 -17.2761 -17.2719 -17.1874 -17.1854 -17.0698 -17.0691 -16.9534 -16.9532 -8.3510 -8.3508 -7.4451 -7.4433 -6.5437 -6.5369 -5.8192 -5.8180 -5.2933 -5.2858 -5.1179 -5.1107 -4.9718 -4.9681 -4.8715 -4.8707 -2.6391 -2.6371 -2.3646 -2.3626 -2.2535 -2.2507 -2.1243 -2.1197 -2.0176 -2.0157 -1.8377 -1.8349 -1.7170 -1.7114 -1.5512 -1.5389 -1.4714 -1.4671 -1.2084 -1.2014 -0.2775 -0.2750 -0.1836 -0.1821 0.2250 0.2286 0.3539 0.3560 0.4102 0.4154 0.8201 0.8210 7.6950 7.6953 9.3631 9.3640 9.8750 9.8759 10.1674 10.1694 10.6373 10.6473 10.8045 10.8084 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 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 0.0000-0.9390 ( 6762 PWs) bands (ev): -20.1147 -20.1147 -20.0678 -20.0678 -17.7900 -17.7900 -17.7591 -17.7591 -17.2504 -17.2504 -17.1947 -17.1947 -17.0812 -17.0812 -16.9565 -16.9565 -7.9604 -7.9604 -7.2980 -7.2980 -6.6759 -6.6759 -6.0951 -6.0951 -5.1717 -5.1717 -5.1144 -5.1144 -4.9019 -4.9019 -4.7979 -4.7979 -2.5471 -2.5471 -2.5049 -2.5049 -2.3927 -2.3927 -2.1870 -2.1870 -1.9651 -1.9651 -1.8507 -1.8507 -1.6617 -1.6617 -1.6308 -1.6308 -1.5358 -1.5358 -1.2135 -1.2135 -0.2403 -0.2403 -0.1684 -0.1684 0.0301 0.0301 0.1097 0.1097 0.3068 0.3068 0.8189 0.8189 8.5878 8.5878 9.0968 9.0968 9.5679 9.5679 10.5839 10.5839 10.6012 10.6012 10.7843 10.7843 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 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 0.2731-0.1548 ( 6785 PWs) bands (ev): -20.2564 -20.2563 -20.1220 -20.1217 -17.4928 -17.4881 -17.4748 -17.4722 -17.4502 -17.4481 -17.1636 -17.1626 -17.0936 -17.0911 -16.9527 -16.9524 -8.8541 -8.8540 -7.9009 -7.9006 -6.0649 -6.0599 -5.4880 -5.4779 -5.4002 -5.3901 -5.3194 -5.3165 -5.1333 -5.1310 -4.9870 -4.9828 -2.6601 -2.6590 -2.2965 -2.2950 -2.1792 -2.1776 -2.0620 -2.0590 -1.9798 -1.9794 -1.6524 -1.6384 -1.5915 -1.5806 -1.5258 -1.5111 -1.3750 -1.3682 -1.2508 -1.2468 -0.1950 -0.1935 -0.1199 -0.1188 0.5710 0.5815 0.6647 0.6664 0.7235 0.7349 0.7547 0.7614 6.8629 6.8629 9.0244 9.0255 9.4533 9.4535 10.0598 10.0746 10.4956 10.5109 10.7729 10.7797 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 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 0.2731 0.1582 ( 6800 PWs) bands (ev): -20.2540 -20.2540 -20.1188 -20.1186 -17.5946 -17.5893 -17.5165 -17.5158 -17.3471 -17.3417 -17.1768 -17.1753 -17.0458 -17.0448 -16.9486 -16.9483 -8.8639 -8.8639 -7.9090 -7.9087 -6.0440 -6.0386 -5.4960 -5.4846 -5.3872 -5.3766 -5.3221 -5.3165 -5.1392 -5.1355 -4.9953 -4.9902 -2.6505 -2.6487 -2.2685 -2.2660 -2.2309 -2.2286 -2.0608 -2.0593 -1.9915 -1.9908 -1.7176 -1.7116 -1.5724 -1.5591 -1.4901 -1.4824 -1.3915 -1.3810 -1.2468 -1.2427 -0.2177 -0.2152 -0.0729 -0.0702 0.5507 0.5515 0.6566 0.6630 0.7248 0.7294 0.8577 0.8631 6.8734 6.8734 9.0223 9.0242 9.4334 9.4336 10.1655 10.1736 10.5052 10.5097 10.6656 10.6667 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 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 0.2731 0.4712 ( 6808 PWs) bands (ev): -20.1928 -20.1927 -20.0858 -20.0854 -17.7242 -17.7198 -17.6416 -17.6397 -17.2590 -17.2546 -17.2045 -17.2027 -17.0511 -17.0506 -16.9515 -16.9513 -8.5222 -8.5219 -7.5995 -7.5982 -6.3735 -6.3670 -5.6911 -5.6852 -5.3459 -5.3359 -5.1374 -5.1305 -5.0320 -5.0262 -4.9133 -4.9085 -2.6233 -2.6212 -2.3791 -2.3760 -2.2441 -2.2383 -2.1199 -2.1132 -1.9932 -1.9903 -1.9122 -1.9102 -1.6054 -1.6003 -1.5197 -1.5063 -1.4349 -1.4263 -1.2248 -1.2215 -0.2556 -0.2527 -0.1060 -0.1015 0.2484 0.2500 0.4372 0.4403 0.5751 0.5787 0.7956 0.7981 7.4573 7.4574 9.2683 9.2695 9.8990 9.9004 10.3100 10.3173 10.5897 10.5986 10.8243 10.8266 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 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 0.2731-1.0938 ( 6773 PWs) bands (ev): -20.1181 -20.1179 -20.0665 -20.0662 -17.7841 -17.7813 -17.7525 -17.7499 -17.2531 -17.2504 -17.1985 -17.1964 -17.0881 -17.0876 -16.9584 -16.9581 -7.9944 -7.9937 -7.3257 -7.3227 -6.6326 -6.6265 -6.0781 -6.0736 -5.2199 -5.2109 -5.0450 -5.0385 -4.9490 -4.9467 -4.8078 -4.8049 -2.5549 -2.5525 -2.4855 -2.4816 -2.4660 -2.4623 -2.2324 -2.2279 -1.9720 -1.9649 -1.7581 -1.7514 -1.6592 -1.6553 -1.5496 -1.5454 -1.5351 -1.5279 -1.2071 -1.2027 -0.2355 -0.2280 -0.1536 -0.1517 -0.0410 -0.0384 0.1847 0.1874 0.2925 0.2975 0.7496 0.7514 8.3992 8.3998 9.5201 9.5206 9.6991 9.6994 10.5293 10.5313 10.5938 10.5995 10.8120 10.8193 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 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 0.2731-0.7808 ( 6781 PWs) bands (ev): -20.1207 -20.1205 -20.0702 -20.0699 -17.7679 -17.7637 -17.7051 -17.7032 -17.3037 -17.2997 -17.1724 -17.1714 -17.1221 -17.1205 -16.9622 -16.9619 -7.9756 -7.9750 -7.3043 -7.3021 -6.6776 -6.6694 -6.0709 -6.0702 -5.1698 -5.1659 -5.1347 -5.1280 -4.9132 -4.9109 -4.7944 -4.7920 -2.6179 -2.6140 -2.4964 -2.4938 -2.3775 -2.3730 -2.2633 -2.2579 -1.8492 -1.8485 -1.7754 -1.7657 -1.6413 -1.6368 -1.6137 -1.6011 -1.5171 -1.5137 -1.2232 -1.2202 -0.2475 -0.2440 -0.2172 -0.2112 0.0080 0.0107 0.1596 0.1606 0.2790 0.2796 0.7335 0.7366 8.3810 8.3817 9.5139 9.5150 9.6248 9.6256 10.5519 10.5528 10.6093 10.6115 10.9073 10.9141 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 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 0.2731-0.4678 ( 6799 PWs) bands (ev): -20.1979 -20.1978 -20.0924 -20.0921 -17.6534 -17.6481 -17.5511 -17.5500 -17.3705 -17.3654 -17.1650 -17.1646 -17.1301 -17.1264 -16.9595 -16.9591 -8.4988 -8.4987 -7.5749 -7.5740 -6.4212 -6.4140 -5.6941 -5.6914 -5.3113 -5.3072 -5.1990 -5.1936 -5.0108 -5.0064 -4.8856 -4.8821 -2.6568 -2.6544 -2.4001 -2.3974 -2.1862 -2.1825 -2.0980 -2.0968 -1.9411 -1.9354 -1.8372 -1.8350 -1.6438 -1.6357 -1.5200 -1.5187 -1.4414 -1.4331 -1.2204 -1.2149 -0.2946 -0.2926 -0.1404 -0.1385 0.3102 0.3172 0.3317 0.3387 0.5724 0.5762 0.7260 0.7320 7.4335 7.4338 9.2638 9.2647 9.9170 9.9176 10.0030 10.0112 10.8215 10.8298 10.9286 10.9401 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 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 0.5463-0.3096 ( 6791 PWs) bands (ev): -20.1826 -20.1825 -20.0881 -20.0877 -17.5745 -17.5716 -17.4887 -17.4878 -17.4591 -17.4584 -17.2445 -17.2442 -17.1469 -17.1444 -16.9705 -16.9703 -8.3939 -8.3938 -7.5173 -7.5157 -6.4747 -6.4691 -5.6208 -5.6191 -5.3154 -5.3070 -5.2449 -5.2370 -5.0002 -4.9987 -4.8323 -4.8286 -2.6294 -2.6268 -2.4442 -2.4394 -2.2796 -2.2772 -2.0958 -2.0937 -1.9823 -1.9775 -1.8392 -1.8352 -1.6598 -1.6589 -1.5651 -1.5552 -1.3300 -1.3255 -1.2015 -1.1985 -0.2598 -0.2562 -0.1622 -0.1617 0.1430 0.1493 0.2910 0.2936 0.4876 0.4908 0.7094 0.7115 7.6862 7.6866 9.3759 9.3767 9.8146 9.8165 10.0964 10.0965 10.7154 10.7240 10.8062 10.8088 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 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 0.5463 0.0034 ( 6810 PWs) bands (ev): -20.2009 -20.2008 -20.0923 -20.0920 -17.6269 -17.6217 -17.5358 -17.5349 -17.3867 -17.3811 -17.1636 -17.1624 -17.1472 -17.1449 -16.9634 -16.9632 -8.5448 -8.5445 -7.6390 -7.6376 -6.3297 -6.3234 -5.5717 -5.5651 -5.3748 -5.3657 -5.2320 -5.2250 -5.0134 -5.0096 -4.9043 -4.8987 -2.6202 -2.6172 -2.3779 -2.3731 -2.2215 -2.2195 -2.1513 -2.1505 -1.9504 -1.9470 -1.8858 -1.8838 -1.6492 -1.6392 -1.5086 -1.4939 -1.3984 -1.3948 -1.2052 -1.2005 -0.2202 -0.2152 -0.1399 -0.1352 0.2971 0.3049 0.4143 0.4199 0.5293 0.5316 0.7401 0.7408 7.4534 7.4536 9.2737 9.2752 9.8796 9.8804 10.2812 10.2877 10.5770 10.5914 10.8001 10.8005 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 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 0.5463 0.3164 ( 6819 PWs) bands (ev): -20.1750 -20.1749 -20.0778 -20.0775 -17.7234 -17.7190 -17.6484 -17.6466 -17.2816 -17.2765 -17.1969 -17.1934 -17.0849 -17.0844 -16.9588 -16.9587 -8.4284 -8.4283 -7.5535 -7.5520 -6.4007 -6.3939 -5.7010 -5.6938 -5.2529 -5.2459 -5.2095 -5.2059 -4.9797 -4.9744 -4.8949 -4.8888 -2.6015 -2.5974 -2.3691 -2.3637 -2.2540 -2.2527 -2.1490 -2.1460 -2.0683 -2.0650 -1.9743 -1.9725 -1.6155 -1.6089 -1.5576 -1.5507 -1.4517 -1.4368 -1.1929 -1.1884 -0.2349 -0.2312 -0.0950 -0.0907 0.2464 0.2472 0.3244 0.3320 0.4223 0.4315 0.8642 0.8659 7.7366 7.7366 9.3251 9.3263 9.9237 9.9254 10.2941 10.2946 10.4965 10.5085 10.6829 10.6947 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 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 0.5463-1.2486 ( 6784 PWs) bands (ev): -20.1236 -20.1234 -20.0641 -20.0638 -17.7698 -17.7668 -17.7404 -17.7376 -17.2519 -17.2481 -17.2090 -17.2056 -17.0971 -17.0965 -16.9620 -16.9618 -8.0754 -8.0748 -7.3876 -7.3849 -6.5558 -6.5500 -5.9747 -5.9690 -5.2218 -5.2121 -5.0490 -5.0450 -4.9595 -4.9530 -4.8312 -4.8259 -2.5499 -2.5486 -2.4765 -2.4699 -2.4343 -2.4295 -2.2579 -2.2520 -2.0101 -2.0029 -1.8938 -1.8895 -1.6107 -1.6082 -1.5375 -1.5225 -1.5000 -1.4862 -1.1914 -1.1901 -0.1502 -0.1393 -0.1022 -0.0987 -0.0557 -0.0514 0.1305 0.1336 0.3200 0.3272 0.7721 0.7732 8.4509 8.4513 9.4837 9.4839 9.7255 9.7260 10.5828 10.5842 10.5953 10.6017 10.7508 10.7593 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 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 0.5463-0.9356 ( 6775 PWs) bands (ev): -20.0858 -20.0856 -20.0782 -20.0779 -17.7615 -17.7573 -17.7192 -17.7172 -17.3206 -17.3162 -17.1681 -17.1672 -17.1564 -17.1556 -16.9693 -16.9690 -7.6425 -7.6417 -7.5464 -7.5448 -6.4643 -6.4593 -6.2837 -6.2799 -5.1726 -5.1644 -5.0660 -5.0611 -4.9200 -4.9147 -4.7773 -4.7740 -2.6170 -2.6136 -2.5497 -2.5425 -2.4206 -2.4130 -2.3678 -2.3600 -1.8468 -1.8383 -1.8068 -1.7967 -1.5866 -1.5807 -1.5038 -1.4963 -1.4654 -1.4619 -1.2034 -1.2018 -0.2945 -0.2867 -0.2194 -0.2157 -0.0820 -0.0756 0.1180 0.1247 0.1854 0.1892 0.6471 0.6484 9.0128 9.0131 9.6031 9.6036 9.7830 9.7837 9.9356 9.9361 10.7651 10.7693 10.8935 10.8986 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 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 0.5463-0.6226 ( 6778 PWs) bands (ev): -20.1314 -20.1312 -20.0751 -20.0749 -17.6889 -17.6840 -17.5844 -17.5833 -17.3999 -17.3953 -17.2285 -17.2275 -17.1480 -17.1463 -16.9733 -16.9731 -8.0293 -8.0288 -7.3291 -7.3272 -6.6829 -6.6756 -5.9007 -5.8999 -5.2256 -5.2196 -5.1535 -5.1477 -4.9327 -4.9283 -4.7749 -4.7718 -2.6175 -2.6113 -2.5464 -2.5439 -2.4090 -2.4037 -2.2090 -2.2057 -1.9268 -1.9235 -1.7821 -1.7737 -1.5882 -1.5796 -1.5169 -1.5166 -1.4348 -1.4309 -1.2130 -1.2115 -0.2359 -0.2312 -0.1861 -0.1804 -0.0853 -0.0836 0.0603 0.0657 0.3865 0.3882 0.6527 0.6564 8.3746 8.3753 9.5196 9.5205 9.5808 9.5823 10.5295 10.5314 10.6126 10.6145 10.9315 10.9380 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 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 = 0.0000-0.8194 0.4644 ( 6766 PWs) bands (ev): -20.1363 -20.1363 -20.0777 -20.0777 -17.6149 -17.6149 -17.4996 -17.4996 -17.4613 -17.4613 -17.3161 -17.3161 -17.1402 -17.1402 -16.9787 -16.9787 -8.0650 -8.0650 -7.3536 -7.3536 -6.6695 -6.6695 -5.7534 -5.7534 -5.2330 -5.2330 -5.2215 -5.2215 -4.9370 -4.9370 -4.7559 -4.7559 -2.5827 -2.5827 -2.5131 -2.5131 -2.4818 -2.4818 -2.1434 -2.1434 -1.9728 -1.9728 -1.9013 -1.9013 -1.5938 -1.5938 -1.4420 -1.4420 -1.4163 -1.4163 -1.1927 -1.1927 -0.2271 -0.2271 -0.1690 -0.1690 -0.1231 -0.1231 0.1092 0.1092 0.3210 0.3210 0.7112 0.7112 8.5802 8.5802 9.0351 9.0351 9.5982 9.5982 10.5559 10.5559 10.6040 10.6040 10.6734 10.6734 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 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 = 0.0000-0.8194 0.7773 ( 6779 PWs) bands (ev): -20.1340 -20.1338 -20.0742 -20.0738 -17.6763 -17.6717 -17.5751 -17.5740 -17.4079 -17.4030 -17.2352 -17.2347 -17.1501 -17.1485 -16.9753 -16.9750 -8.0685 -8.0679 -7.3652 -7.3626 -6.6363 -6.6307 -5.8354 -5.8322 -5.2806 -5.2726 -5.1287 -5.1224 -4.9256 -4.9210 -4.7959 -4.7941 -2.5815 -2.5770 -2.5275 -2.5236 -2.4371 -2.4349 -2.2009 -2.1983 -1.9704 -1.9673 -1.8412 -1.8337 -1.6015 -1.5948 -1.5093 -1.5074 -1.3683 -1.3645 -1.1981 -1.1967 -0.2870 -0.2796 -0.1219 -0.1177 -0.0331 -0.0239 0.0620 0.0660 0.3555 0.3585 0.6536 0.6549 8.3934 8.3940 9.5537 9.5542 9.6004 9.6018 10.5728 10.5766 10.5879 10.5913 10.8221 10.8277 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 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 = 0.0000-0.8194 1.0903 ( 6793 PWs) bands (ev): -20.1288 -20.1287 -20.0668 -20.0665 -17.7434 -17.7394 -17.6851 -17.6832 -17.3125 -17.3074 -17.1793 -17.1759 -17.1376 -17.1369 -16.9679 -16.9676 -8.0966 -8.0960 -7.4009 -7.3984 -6.5564 -6.5500 -5.9071 -5.9017 -5.2358 -5.2275 -5.0969 -5.0916 -4.9057 -4.8999 -4.8519 -4.8496 -2.5820 -2.5768 -2.4606 -2.4544 -2.3450 -2.3367 -2.3055 -2.3036 -1.9999 -1.9958 -1.9177 -1.9106 -1.6337 -1.6303 -1.5062 -1.5015 -1.4654 -1.4531 -1.1943 -1.1913 -0.2357 -0.2291 -0.0837 -0.0820 0.0670 0.0773 0.1346 0.1429 0.2340 0.2388 0.7565 0.7572 8.4534 8.4537 9.4935 9.4942 9.6786 9.6793 10.5418 10.5420 10.7205 10.7244 10.7730 10.7819 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 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 = 0.0000-0.8194-0.4746 ( 6768 PWs) bands (ev): -20.1260 -20.1260 -20.0630 -20.0630 -17.7612 -17.7612 -17.7347 -17.7347 -17.2451 -17.2451 -17.2163 -17.2163 -17.0990 -17.0990 -16.9638 -16.9638 -8.1204 -8.1204 -7.4237 -7.4237 -6.5173 -6.5173 -5.8914 -5.8914 -5.1679 -5.1679 -5.1390 -5.1390 -4.8817 -4.8817 -4.8733 -4.8733 -2.5386 -2.5386 -2.4276 -2.4276 -2.3910 -2.3910 -2.1640 -2.1640 -2.1052 -2.1052 -2.0601 -2.0601 -1.6399 -1.6399 -1.5283 -1.5283 -1.5103 -1.5103 -1.1889 -1.1889 -0.1165 -0.1165 -0.0742 -0.0742 0.0050 0.0050 0.1463 0.1463 0.2671 0.2671 0.8687 0.8687 8.7681 8.7681 9.0559 9.0559 9.4735 9.4735 10.5320 10.5320 10.6880 10.6880 10.7616 10.7616 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 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 = 0.3333-0.0000-0.0000 ( 6848 PWs) bands (ev): -20.2541 -20.2541 -20.1803 -20.1803 -17.4696 -17.4695 -17.4644 -17.4642 -17.3487 -17.3486 -17.2164 -17.2163 -17.0124 -17.0123 -16.9797 -16.9796 -8.8331 -8.8331 -8.3576 -8.3576 -5.7194 -5.7191 -5.5421 -5.5417 -5.3881 -5.3870 -5.2788 -5.2775 -5.2568 -5.2560 -5.1379 -5.1370 -2.4153 -2.4150 -2.1892 -2.1886 -2.1201 -2.1200 -2.1097 -2.1089 -2.0863 -2.0856 -1.7830 -1.7815 -1.5001 -1.4987 -1.4642 -1.4618 -1.3832 -1.3822 -1.3513 -1.3502 0.0589 0.0611 0.1869 0.1888 0.4670 0.4684 0.6259 0.6265 0.8688 0.8696 0.8711 0.8712 6.9023 6.9023 7.8143 7.8144 10.0692 10.0703 10.1036 10.1038 10.6193 10.6255 10.7712 10.7786 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 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 = 0.3333-0.0000 0.3130 ( 6813 PWs) bands (ev): -20.2212 -20.2212 -20.1542 -20.1541 -17.5776 -17.5742 -17.5362 -17.5360 -17.2989 -17.2954 -17.2129 -17.2126 -17.0238 -17.0225 -16.9795 -16.9787 -8.6444 -8.6444 -8.1773 -8.1773 -5.9166 -5.9118 -5.6646 -5.6609 -5.3216 -5.3170 -5.1913 -5.1866 -5.1758 -5.1721 -5.0718 -5.0710 -2.4513 -2.4504 -2.2243 -2.2226 -2.1566 -2.1509 -2.1008 -2.0992 -2.0562 -2.0541 -1.8421 -1.8404 -1.5961 -1.5951 -1.5207 -1.5157 -1.4155 -1.4107 -1.3429 -1.3384 -0.0081 -0.0053 0.1368 0.1380 0.3843 0.3872 0.5433 0.5465 0.7147 0.7170 0.7584 0.7618 7.1990 7.1992 8.0654 8.0660 10.1664 10.1776 10.2303 10.2362 10.7119 10.7208 10.8872 10.8942 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 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 = 0.3333-0.0000 0.6260 ( 6793 PWs) bands (ev): -20.1477 -20.1477 -20.1022 -20.1020 -17.7260 -17.7234 -17.6849 -17.6845 -17.2554 -17.2528 -17.2124 -17.2114 -17.0385 -17.0367 -16.9817 -16.9805 -8.1858 -8.1856 -7.7672 -7.7668 -6.2669 -6.2623 -5.9408 -5.9389 -5.2135 -5.2081 -5.0948 -5.0901 -5.0156 -5.0127 -4.9328 -4.9315 -2.5216 -2.5206 -2.3438 -2.3428 -2.2606 -2.2590 -2.0764 -2.0708 -2.0205 -2.0181 -1.9248 -1.9238 -1.7004 -1.6972 -1.6538 -1.6464 -1.4901 -1.4866 -1.3525 -1.3473 -0.0811 -0.0788 -0.0223 -0.0184 0.1809 0.1826 0.2835 0.2906 0.4718 0.4739 0.6800 0.6825 7.9626 7.9627 8.6692 8.6700 10.0414 10.0443 10.3073 10.3117 10.7192 10.7224 10.9119 10.9151 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 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 = 0.3333-0.0000-0.9390 ( 6790 PWs) bands (ev): -20.1031 -20.1031 -20.0797 -20.0796 -17.7839 -17.7838 -17.7685 -17.7683 -17.2404 -17.2392 -17.2150 -17.2133 -17.0436 -17.0419 -16.9832 -16.9820 -7.8506 -7.8505 -7.5528 -7.5527 -6.4345 -6.4328 -6.1763 -6.1744 -5.1316 -5.1299 -5.0830 -5.0826 -4.9323 -4.9305 -4.8615 -4.8614 -2.5280 -2.5274 -2.5127 -2.5101 -2.2766 -2.2765 -2.1503 -2.1442 -1.9624 -1.9578 -1.8738 -1.8737 -1.7331 -1.7313 -1.7147 -1.7127 -1.5434 -1.5403 -1.3814 -1.3810 -0.1392 -0.1335 -0.0920 -0.0875 0.0624 0.0664 0.1274 0.1307 0.4039 0.4070 0.6691 0.6710 8.7262 8.7264 9.0653 9.0659 9.4772 9.4774 10.0003 10.0026 10.8378 10.8391 10.9260 10.9286 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 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 0.2731-0.1548 ( 6817 PWs) bands (ev): -20.2247 -20.2246 -20.1576 -20.1575 -17.4767 -17.4754 -17.4715 -17.4707 -17.3956 -17.3931 -17.2532 -17.2522 -17.0439 -17.0415 -16.9835 -16.9825 -8.6538 -8.6538 -8.1899 -8.1898 -5.8887 -5.8843 -5.6281 -5.6237 -5.3244 -5.3203 -5.2485 -5.2452 -5.1694 -5.1661 -5.0573 -5.0538 -2.4321 -2.4309 -2.2325 -2.2318 -2.1517 -2.1474 -2.1189 -2.1182 -2.0491 -2.0483 -1.8814 -1.8796 -1.5415 -1.5329 -1.4762 -1.4656 -1.4357 -1.4297 -1.3583 -1.3519 0.0362 0.0385 0.1114 0.1144 0.4215 0.4267 0.5294 0.5341 0.6955 0.6986 0.7040 0.7091 7.1982 7.1984 8.0659 8.0665 10.1469 10.1568 10.2257 10.2337 10.6146 10.6256 10.8988 10.9043 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 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 0.2731 0.1582 ( 6816 PWs) bands (ev): -20.2222 -20.2221 -20.1547 -20.1545 -17.5661 -17.5627 -17.5286 -17.5282 -17.3040 -17.3004 -17.2146 -17.2142 -17.0297 -17.0285 -16.9831 -16.9826 -8.6625 -8.6624 -8.1973 -8.1971 -5.8717 -5.8681 -5.6184 -5.6171 -5.3245 -5.3236 -5.2521 -5.2509 -5.1706 -5.1676 -5.0633 -5.0597 -2.4355 -2.4335 -2.2238 -2.2214 -2.1643 -2.1604 -2.1278 -2.1246 -2.0812 -2.0795 -1.8516 -1.8494 -1.5831 -1.5776 -1.5071 -1.5006 -1.4143 -1.4105 -1.3310 -1.3274 0.0017 0.0041 0.1665 0.1700 0.3817 0.3830 0.5623 0.5691 0.7219 0.7258 0.7513 0.7577 7.2068 7.2070 8.0688 8.0695 10.1483 10.1494 10.3021 10.3034 10.6417 10.6438 10.8842 10.8919 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 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 0.2731 0.4712 ( 6795 PWs) bands (ev): -20.1672 -20.1672 -20.1137 -20.1135 -17.7005 -17.6978 -17.6589 -17.6584 -17.2389 -17.2366 -17.2117 -17.2109 -17.0340 -17.0336 -16.9838 -16.9834 -8.3428 -8.3425 -7.9050 -7.9046 -6.1330 -6.1290 -5.8194 -5.8174 -5.2547 -5.2486 -5.1147 -5.1113 -5.0727 -5.0680 -4.9718 -4.9697 -2.4743 -2.4737 -2.3339 -2.3310 -2.2576 -2.2500 -2.1643 -2.1574 -2.0396 -2.0354 -1.8665 -1.8635 -1.6764 -1.6719 -1.6259 -1.6208 -1.4283 -1.4260 -1.3303 -1.3279 -0.0671 -0.0645 0.0963 0.1029 0.2129 0.2152 0.4179 0.4239 0.5304 0.5366 0.6389 0.6451 7.7453 7.7455 8.5021 8.5030 10.3543 10.3587 10.4977 10.5022 10.5743 10.5805 10.7962 10.8018 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 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 0.2731-1.0938 ( 6785 PWs) bands (ev): -20.1052 -20.1052 -20.0795 -20.0793 -17.7771 -17.7756 -17.7611 -17.7598 -17.2425 -17.2404 -17.2171 -17.2158 -17.0490 -17.0477 -16.9861 -16.9853 -7.8799 -7.8792 -7.5751 -7.5740 -6.4008 -6.3978 -6.1527 -6.1499 -5.1635 -5.1572 -5.0598 -5.0579 -4.9510 -4.9474 -4.8637 -4.8624 -2.5216 -2.5183 -2.4886 -2.4830 -2.3663 -2.3621 -2.2436 -2.2363 -1.9450 -1.9384 -1.8086 -1.8044 -1.6891 -1.6874 -1.6732 -1.6676 -1.5051 -1.5031 -1.3585 -1.3555 -0.1272 -0.1205 -0.0817 -0.0802 0.0540 0.0557 0.2244 0.2268 0.3218 0.3278 0.5945 0.5978 8.5911 8.5913 9.0943 9.0947 9.8550 9.8560 10.2428 10.2459 10.7384 10.7396 10.7762 10.7793 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 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 0.2731-0.7808 ( 6776 PWs) bands (ev): -20.1082 -20.1081 -20.0829 -20.0828 -17.7528 -17.7501 -17.7208 -17.7204 -17.2839 -17.2810 -17.2305 -17.2293 -17.0554 -17.0536 -16.9877 -16.9868 -7.8646 -7.8640 -7.5626 -7.5626 -6.4260 -6.4210 -6.1560 -6.1545 -5.1379 -5.1363 -5.1036 -5.0982 -4.9309 -4.9289 -4.8562 -4.8546 -2.5526 -2.5487 -2.4874 -2.4830 -2.3360 -2.3299 -2.2293 -2.2238 -1.8991 -1.8950 -1.8270 -1.8261 -1.6856 -1.6824 -1.6226 -1.6158 -1.5258 -1.5190 -1.3889 -1.3841 -0.1609 -0.1575 -0.1196 -0.1165 0.0790 0.0835 0.2133 0.2192 0.3055 0.3085 0.5847 0.5884 8.5809 8.5813 9.0949 9.0955 9.7844 9.7853 10.2091 10.2095 10.6924 10.6970 10.7956 10.7996 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 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 0.2731-0.4678 ( 6798 PWs) bands (ev): -20.1726 -20.1726 -20.1200 -20.1198 -17.6212 -17.6176 -17.5698 -17.5695 -17.3405 -17.3368 -17.2549 -17.2538 -17.0537 -17.0513 -16.9863 -16.9853 -8.3224 -8.3223 -7.8868 -7.8867 -6.1657 -6.1599 -5.8340 -5.8299 -5.2363 -5.2323 -5.1550 -5.1499 -5.0479 -5.0459 -4.9552 -4.9523 -2.4897 -2.4869 -2.3468 -2.3440 -2.2381 -2.2317 -2.0875 -2.0846 -2.0074 -2.0065 -1.9073 -1.9043 -1.6502 -1.6465 -1.5430 -1.5373 -1.4650 -1.4571 -1.3713 -1.3654 -0.0664 -0.0648 0.0217 0.0257 0.2833 0.2914 0.3181 0.3257 0.5060 0.5090 0.5972 0.6033 7.7272 7.7273 8.4974 8.4982 10.1167 10.1257 10.3428 10.3505 10.7371 10.7407 10.7769 10.7809 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 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 0.5463-0.3096 ( 6796 PWs) bands (ev): -20.1599 -20.1598 -20.1127 -20.1125 -17.5280 -17.5260 -17.4906 -17.4897 -17.4494 -17.4478 -17.3531 -17.3514 -17.0671 -17.0650 -16.9954 -16.9945 -8.2317 -8.2315 -7.8227 -7.8222 -6.1950 -6.1909 -5.8145 -5.8115 -5.2257 -5.2218 -5.1691 -5.1658 -5.0292 -5.0272 -4.9099 -4.9072 -2.5099 -2.5080 -2.4037 -2.3998 -2.2931 -2.2914 -2.0944 -2.0908 -2.0299 -2.0289 -1.9064 -1.9014 -1.6606 -1.6558 -1.5217 -1.5122 -1.4238 -1.4199 -1.3616 -1.3543 -0.0813 -0.0791 0.0241 0.0288 0.1253 0.1308 0.3355 0.3397 0.4054 0.4082 0.5711 0.5737 7.9595 7.9596 8.6797 8.6804 9.9782 9.9814 10.2940 10.2979 10.6041 10.6077 10.7346 10.7360 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 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 0.5463 0.0034 ( 6798 PWs) bands (ev): -20.1750 -20.1749 -20.1207 -20.1205 -17.5966 -17.5930 -17.5514 -17.5508 -17.3546 -17.3501 -17.2633 -17.2617 -17.0630 -17.0607 -16.9925 -16.9915 -8.3676 -8.3672 -7.9363 -7.9356 -6.0881 -6.0840 -5.7479 -5.7459 -5.2638 -5.2558 -5.1881 -5.1837 -5.0484 -5.0442 -4.9699 -4.9654 -2.4610 -2.4567 -2.3255 -2.3196 -2.2329 -2.2288 -2.1515 -2.1479 -2.0868 -2.0826 -1.9276 -1.9245 -1.6372 -1.6294 -1.5109 -1.4991 -1.4464 -1.4426 -1.3455 -1.3389 -0.0275 -0.0243 0.0976 0.1027 0.2427 0.2478 0.3990 0.4061 0.4631 0.4658 0.5903 0.5941 7.7457 7.7459 8.5109 8.5117 10.2801 10.2843 10.4210 10.4254 10.5926 10.5991 10.7201 10.7253 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 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 0.5463 0.3164 ( 6792 PWs) bands (ev): -20.1516 -20.1516 -20.1031 -20.1029 -17.7025 -17.6998 -17.6646 -17.6642 -17.2599 -17.2566 -17.2179 -17.2170 -17.0536 -17.0524 -16.9914 -16.9908 -8.2609 -8.2607 -7.8475 -7.8472 -6.1536 -6.1499 -5.8303 -5.8282 -5.1913 -5.1905 -5.1547 -5.1537 -5.0183 -5.0143 -4.9574 -4.9532 -2.4969 -2.4942 -2.3260 -2.3254 -2.2621 -2.2589 -2.1364 -2.1346 -2.0778 -2.0740 -2.0054 -2.0012 -1.6854 -1.6814 -1.6153 -1.6115 -1.4584 -1.4541 -1.3168 -1.3132 -0.0590 -0.0566 0.0955 0.1008 0.1860 0.1865 0.2959 0.3004 0.4625 0.4688 0.7011 0.7038 8.0031 8.0033 8.6915 8.6923 10.1667 10.1668 10.2873 10.2878 10.6082 10.6116 10.7389 10.7398 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 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 0.5463-1.2486 ( 6779 PWs) bands (ev): -20.1089 -20.1089 -20.0792 -20.0790 -17.7631 -17.7616 -17.7482 -17.7468 -17.2428 -17.2403 -17.2219 -17.2212 -17.0583 -17.0577 -16.9922 -16.9917 -7.9527 -7.9520 -7.6341 -7.6330 -6.3269 -6.3245 -6.0611 -6.0583 -5.1628 -5.1572 -5.0622 -5.0593 -4.9622 -4.9581 -4.8831 -4.8803 -2.5169 -2.5137 -2.4666 -2.4593 -2.3666 -2.3591 -2.2663 -2.2595 -1.9844 -1.9770 -1.8851 -1.8824 -1.7069 -1.7059 -1.6564 -1.6512 -1.4569 -1.4546 -1.3237 -1.3212 -0.0787 -0.0724 -0.0465 -0.0442 0.0956 0.0998 0.1989 0.2018 0.3233 0.3309 0.6046 0.6065 8.6406 8.6408 9.1128 9.1132 9.9068 9.9074 10.3105 10.3131 10.5878 10.5888 10.6192 10.6215 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 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 0.5463-0.9356 ( 6769 PWs) bands (ev): -20.0837 -20.0836 -20.0799 -20.0797 -17.7527 -17.7500 -17.7308 -17.7303 -17.3015 -17.2980 -17.2467 -17.2452 -17.0669 -17.0655 -16.9949 -16.9942 -7.6386 -7.6377 -7.5926 -7.5913 -6.3845 -6.3807 -6.2950 -6.2921 -5.1345 -5.1285 -5.0785 -5.0776 -4.9079 -4.9050 -4.8313 -4.8290 -2.5897 -2.5864 -2.5294 -2.5232 -2.3932 -2.3878 -2.3193 -2.3133 -1.9046 -1.8985 -1.8027 -1.7984 -1.6899 -1.6845 -1.5331 -1.5287 -1.4397 -1.4381 -1.3513 -1.3490 -0.2373 -0.2312 -0.1872 -0.1833 0.0992 0.1037 0.1804 0.1907 0.2096 0.2194 0.4898 0.4917 9.1207 9.1209 9.3995 9.3998 9.8976 9.8982 10.0087 10.0093 10.4602 10.4614 10.6433 10.6459 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 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 0.5463-0.6226 ( 6771 PWs) bands (ev): -20.1176 -20.1175 -20.0894 -20.0893 -17.6611 -17.6575 -17.6076 -17.6070 -17.3785 -17.3748 -17.3096 -17.3079 -17.0677 -17.0662 -16.9967 -16.9960 -7.9155 -7.9149 -7.6030 -7.6029 -6.3905 -6.3857 -6.0400 -6.0375 -5.1727 -5.1679 -5.1104 -5.1066 -4.9469 -4.9451 -4.8441 -4.8415 -2.5773 -2.5744 -2.5127 -2.5104 -2.3721 -2.3668 -2.2030 -2.1991 -1.9123 -1.9104 -1.8306 -1.8260 -1.6875 -1.6833 -1.5295 -1.5269 -1.4248 -1.4185 -1.3758 -1.3688 -0.1890 -0.1856 -0.1558 -0.1522 0.1052 0.1104 0.1761 0.1817 0.3437 0.3449 0.5007 0.5046 8.5827 8.5832 9.1173 9.1177 9.7323 9.7325 10.1666 10.1678 10.6452 10.6490 10.7107 10.7139 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 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 = 0.3333-0.8194 0.4644 ( 6786 PWs) bands (ev): -20.1220 -20.1219 -20.0927 -20.0926 -17.5725 -17.5719 -17.5094 -17.5084 -17.4573 -17.4562 -17.4024 -17.4006 -17.0702 -17.0692 -17.0009 -17.0003 -7.9499 -7.9498 -7.6331 -7.6331 -6.3570 -6.3557 -5.9498 -5.9479 -5.1720 -5.1718 -5.1305 -5.1285 -4.9608 -4.9607 -4.8361 -4.8350 -2.5958 -2.5954 -2.5381 -2.5373 -2.3508 -2.3501 -2.1445 -2.1400 -1.9437 -1.9428 -1.8888 -1.8818 -1.6970 -1.6956 -1.5126 -1.5065 -1.4153 -1.4133 -1.3535 -1.3474 -0.1909 -0.1885 -0.1759 -0.1734 0.0809 0.0831 0.2126 0.2151 0.3172 0.3227 0.5596 0.5609 8.7421 8.7421 9.0990 9.0992 9.4129 9.4133 9.9127 9.9146 10.6857 10.6873 10.7572 10.7596 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 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 = 0.3333-0.8194 0.7773 ( 6793 PWs) bands (ev): -20.1193 -20.1192 -20.0894 -20.0892 -17.6487 -17.6453 -17.5970 -17.5962 -17.3863 -17.3821 -17.3162 -17.3141 -17.0712 -17.0696 -16.9994 -16.9986 -7.9508 -7.9501 -7.6331 -7.6320 -6.3503 -6.3470 -5.9890 -5.9866 -5.1964 -5.1896 -5.1019 -5.1007 -4.9461 -4.9444 -4.8587 -4.8567 -2.5603 -2.5573 -2.5020 -2.4986 -2.3751 -2.3738 -2.2127 -2.2090 -1.9729 -1.9684 -1.8341 -1.8300 -1.7079 -1.7018 -1.4866 -1.4811 -1.4309 -1.4266 -1.3431 -1.3363 -0.1885 -0.1832 -0.0954 -0.0927 0.0993 0.1032 0.1899 0.1952 0.3180 0.3227 0.4992 0.5011 8.6023 8.6025 9.1374 9.1378 9.7567 9.7577 10.1578 10.1593 10.6448 10.6492 10.7189 10.7202 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 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 = 0.3333-0.8194 1.0903 ( 6786 PWs) bands (ev): -20.1135 -20.1135 -20.0826 -20.0824 -17.7291 -17.7265 -17.6993 -17.6988 -17.2917 -17.2879 -17.2373 -17.2364 -17.0684 -17.0671 -16.9965 -16.9957 -7.9733 -7.9726 -7.6517 -7.6507 -6.3127 -6.3093 -6.0144 -6.0118 -5.1698 -5.1638 -5.0862 -5.0839 -4.9364 -4.9334 -4.8965 -4.8956 -2.5298 -2.5254 -2.4479 -2.4432 -2.3259 -2.3209 -2.2784 -2.2737 -2.0196 -2.0130 -1.8943 -1.8930 -1.7090 -1.7042 -1.5920 -1.5873 -1.4513 -1.4493 -1.3329 -1.3296 -0.1142 -0.1087 -0.0104 -0.0083 0.1215 0.1265 0.1979 0.2043 0.2716 0.2735 0.5932 0.5939 8.6517 8.6520 9.1317 9.1322 9.8460 9.8471 10.2398 10.2419 10.5933 10.5978 10.6608 10.6645 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 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 = 0.3333-0.8194-0.4746 ( 6788 PWs) bands (ev): -20.1105 -20.1105 -20.0791 -20.0790 -17.7559 -17.7557 -17.7426 -17.7424 -17.2392 -17.2387 -17.2255 -17.2249 -17.0623 -17.0617 -16.9953 -16.9950 -7.9943 -7.9942 -7.6698 -7.6698 -6.2858 -6.2855 -5.9962 -5.9957 -5.1201 -5.1189 -5.1005 -5.0993 -4.9289 -4.9277 -4.9206 -4.9200 -2.5259 -2.5243 -2.4701 -2.4678 -2.2572 -2.2570 -2.1176 -2.1166 -2.0872 -2.0856 -2.0769 -2.0744 -1.7232 -1.7224 -1.6770 -1.6753 -1.4683 -1.4674 -1.3251 -1.3229 -0.0311 -0.0284 -0.0238 -0.0232 0.0921 0.0954 0.1443 0.1452 0.3805 0.3806 0.7011 0.7011 8.8745 8.8746 9.1049 9.1050 9.4486 9.4486 10.0179 10.0180 10.6819 10.6829 10.7078 10.7084 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 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 3.1465 ev ! total energy = -298.43442251 Ry Harris-Foulkes estimate = -298.43442251 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -236.73108206 Ry hartree contribution = 148.31530365 Ry xc contribution = -76.21710137 Ry ewald contribution = -133.80154273 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 33 iterations Writing output data file AlPO4.save init_run : 13.57s CPU 23.01s WALL ( 1 calls) electrons : 876.47s CPU 894.06s WALL ( 1 calls) Called by init_run: wfcinit : 7.46s CPU 8.52s WALL ( 1 calls) potinit : 0.52s CPU 1.85s WALL ( 1 calls) Called by electrons: c_bands : 751.65s CPU 766.01s WALL ( 33 calls) sum_band : 105.18s CPU 106.37s WALL ( 33 calls) v_of_rho : 0.81s CPU 1.51s WALL ( 34 calls) v_h : 0.11s CPU 0.27s WALL ( 34 calls) v_xc : 0.69s CPU 1.07s WALL ( 34 calls) newd : 18.10s CPU 18.34s WALL ( 34 calls) mix_rho : 0.96s CPU 1.83s WALL ( 33 calls) Called by c_bands: init_us_2 : 1.29s CPU 1.84s WALL ( 2680 calls) cegterg : 722.98s CPU 737.00s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 10.83s CPU 10.94s WALL ( 1320 calls) addusdens : 7.97s CPU 7.99s WALL ( 33 calls) Called by *egterg: h_psi : 383.91s CPU 389.20s WALL ( 4618 calls) s_psi : 53.31s CPU 53.49s WALL ( 4618 calls) g_psi : 0.72s CPU 0.74s WALL ( 3258 calls) cdiaghg : 169.09s CPU 168.59s WALL ( 4578 calls) cegterg:over : 55.55s CPU 55.11s WALL ( 3258 calls) cegterg:upda : 14.68s CPU 15.60s WALL ( 3258 calls) cegterg:last : 9.33s CPU 9.74s WALL ( 1423 calls) Called by h_psi: h_psi:vloc : 277.21s CPU 280.32s WALL ( 4618 calls) h_psi:vnl : 105.99s CPU 107.90s WALL ( 4618 calls) add_vuspsi : 41.60s CPU 42.82s WALL ( 4618 calls) General routines calbec : 87.56s CPU 88.32s WALL ( 5938 calls) fft : 1.62s CPU 3.02s WALL ( 1038 calls) ffts : 0.11s CPU 0.14s WALL ( 268 calls) fftw : 307.73s CPU 309.74s WALL ( 1270824 calls) interpolate : 0.47s CPU 0.55s WALL ( 268 calls) Parallel routines fft_scatter : 196.69s CPU 196.85s WALL ( 1272130 calls) PWSCF : 15m 3.42s CPU 16m19.44s WALL This run was terminated on: 16:40:51 15Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=