Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:13 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 43 11 3543 2271 331 Max 58 44 12 3554 2293 342 Sum 2059 1549 427 127647 82191 12149 bravais-lattice index = 14 lattice parameter (alat) = 9.5245 a.u. unit-cell volume = 1531.6654 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.524527 celldm(2)= 1.000000 celldm(3)= 1.790220 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.139587 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.139587 0.990210 0.000000 ) a(3) = ( 0.000000 0.000000 1.790220 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.140967 -0.000000 ) b(2) = ( 0.000000 1.009887 -0.000000 ) b(3) = ( 0.000000 0.000000 0.558591 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Al read from file: /users/gautes/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 atomic species valence mass pseudopotential Re 15.00 186.20700 Re( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8951099 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8951099 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1861969), wk = 0.0266667 k( 3) = ( 0.0000000 0.2019774 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2019774 0.1861969), wk = 0.0533333 k( 5) = ( 0.0000000 0.4039548 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4039548 0.1861969), wk = 0.0533333 k( 7) = ( 0.2000000 0.0281934 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0281934 0.1861969), wk = 0.0533333 k( 9) = ( 0.2000000 0.2301708 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2301708 0.1861969), wk = 0.0533333 k( 11) = ( 0.2000000 0.4321481 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4321481 0.1861969), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3757614 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3757614 0.1861969), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1737840 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1737840 0.1861969), wk = 0.0533333 k( 17) = ( 0.4000000 0.0563867 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0563867 0.1861969), wk = 0.0533333 k( 19) = ( 0.4000000 0.2583641 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2583641 0.1861969), wk = 0.0533333 k( 21) = ( 0.4000000 0.4603415 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4603415 0.1861969), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3475680 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3475680 0.1861969), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1455907 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1455907 0.1861969), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 127647 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 82191 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 580, 80) NL pseudopotentials 2.11 Mb ( 290, 476) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3547) G-vector shells 0.01 Mb ( 1802) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 580, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.16 Mb ( 476, 2, 80) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 65.97221, renormalised to 66.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 19.4 secs total energy = -416.97799365 Ry Harris-Foulkes estimate = -417.69821752 Ry estimated scf accuracy < 0.97430792 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.7 total cpu time spent up to now is 33.7 secs total energy = -416.32417832 Ry Harris-Foulkes estimate = -418.88796194 Ry estimated scf accuracy < 9.12901456 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.0 total cpu time spent up to now is 47.8 secs total energy = -417.53682124 Ry Harris-Foulkes estimate = -417.55008666 Ry estimated scf accuracy < 0.04344509 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-05, avg # of iterations = 2.0 total cpu time spent up to now is 58.1 secs total energy = -417.54196474 Ry Harris-Foulkes estimate = -417.54474037 Ry estimated scf accuracy < 0.00552987 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-06, avg # of iterations = 4.3 total cpu time spent up to now is 70.1 secs total energy = -417.54338317 Ry Harris-Foulkes estimate = -417.54345192 Ry estimated scf accuracy < 0.00018238 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 4.2 total cpu time spent up to now is 82.0 secs total energy = -417.54342811 Ry Harris-Foulkes estimate = -417.54344028 Ry estimated scf accuracy < 0.00003801 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-08, avg # of iterations = 2.1 total cpu time spent up to now is 91.8 secs total energy = -417.54343352 Ry Harris-Foulkes estimate = -417.54343414 Ry estimated scf accuracy < 0.00000181 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 3.9 total cpu time spent up to now is 104.2 secs total energy = -417.54343413 Ry Harris-Foulkes estimate = -417.54343417 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.2 total cpu time spent up to now is 114.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10257 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1704 -39.1704 -39.1703 -39.1703 -28.3326 -28.3326 -28.3320 -28.3320 -28.2922 -28.2922 -28.2908 -28.2908 -0.9865 -0.9865 0.7702 0.7702 1.0109 1.0109 4.1023 4.1023 4.1837 4.1837 4.7460 4.7460 5.2242 5.2242 5.4419 5.4419 5.5221 5.5221 5.6330 5.6330 5.6743 5.6743 6.1479 6.1479 6.5495 6.5495 6.5624 6.5624 6.6429 6.6429 6.6645 6.6645 6.8916 6.8916 7.0938 7.0938 7.5531 7.5531 7.5888 7.5888 7.8225 7.8225 8.3090 8.3090 8.5096 8.5096 9.1343 9.1343 9.1773 9.1773 9.9248 9.9248 10.6943 10.6943 10.7001 10.7001 11.0846 11.0846 11.4793 11.4793 11.5653 11.5653 11.9051 11.9051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7062 0.7062 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 0.1862 ( 10298 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1704 -39.1704 -39.1704 -39.1704 -28.3324 -28.3324 -28.3321 -28.3321 -28.2919 -28.2919 -28.2912 -28.2912 -0.7726 -0.7726 -0.1414 -0.1414 2.2619 2.2619 3.7564 3.7564 4.3186 4.3186 4.6268 4.6268 4.7145 4.7145 5.1376 5.1376 5.2893 5.2893 5.4124 5.4124 5.5822 5.5822 5.6665 5.6665 6.7527 6.7527 6.8437 6.8437 6.8814 6.8814 7.0376 7.0376 7.1511 7.1511 7.3538 7.3538 7.5889 7.5889 7.9931 7.9931 8.0843 8.0843 8.4112 8.4112 8.7974 8.7974 9.1024 9.1024 9.2531 9.2531 9.4516 9.4516 10.6621 10.6621 10.8560 10.8560 11.0863 11.0863 11.1765 11.1765 11.5111 11.5111 11.6559 11.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2020-0.0000 ( 10245 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1705 -39.1705 -39.1703 -39.1703 -28.3327 -28.3327 -28.3321 -28.3321 -28.2924 -28.2924 -28.2909 -28.2909 -0.7361 -0.7361 1.0233 1.0233 1.2211 1.2211 2.8004 2.8004 4.2647 4.2647 4.2930 4.2930 4.4621 4.4621 5.2059 5.2059 5.5082 5.5082 5.6372 5.6372 6.0477 6.0477 6.3038 6.3038 6.3871 6.3871 6.5507 6.5507 6.6540 6.6540 6.9673 6.9673 7.3168 7.3168 7.5713 7.5713 7.6063 7.6063 7.7954 7.7954 7.9779 7.9779 8.4646 8.4646 8.4816 8.4816 8.9842 8.9842 9.3064 9.3064 10.0844 10.0844 10.5373 10.5373 10.6040 10.6040 10.9020 10.9020 11.4724 11.4724 11.8520 11.8520 12.0646 12.0647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2020 0.1862 ( 10261 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1705 -39.1705 -39.1703 -39.1703 -28.3326 -28.3326 -28.3322 -28.3322 -28.2920 -28.2920 -28.2913 -28.2913 -0.5236 -0.5236 0.1031 0.1031 2.4666 2.4666 3.0006 3.0006 3.5219 3.5219 3.9978 3.9978 4.6503 4.6503 4.9466 4.9466 5.5030 5.5030 5.5304 5.5304 5.8571 5.8571 6.3179 6.3179 6.4548 6.4548 6.6722 6.6722 6.7745 6.7745 6.8691 6.8691 7.4064 7.4064 7.4749 7.4749 7.7110 7.7110 7.9341 7.9341 8.4324 8.4324 8.7273 8.7273 8.8640 8.8640 8.9671 8.9671 9.0694 9.0694 9.5711 9.5711 10.5474 10.5474 10.9591 10.9591 11.2976 11.2976 11.4004 11.4004 11.5997 11.5997 11.8308 11.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4040-0.0000 ( 10262 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1706 -39.1706 -39.1703 -39.1703 -28.3330 -28.3330 -28.3323 -28.3323 -28.2927 -28.2927 -28.2911 -28.2911 0.0005 0.0005 1.1531 1.1531 1.8165 1.8165 1.8870 1.8870 2.9307 2.9307 3.0630 3.0630 4.5598 4.5598 5.3736 5.3736 5.7964 5.7964 5.8647 5.8647 6.0053 6.0053 6.1822 6.1822 6.4191 6.4191 6.6637 6.6637 6.8972 6.8972 7.1775 7.1775 7.4186 7.4186 7.4688 7.4688 7.5306 7.5306 7.7363 7.7363 7.8403 7.8403 8.3614 8.3614 8.7091 8.7091 8.8288 8.8288 9.4566 9.4566 10.2329 10.2329 10.5331 10.5331 10.6802 10.6802 11.0346 11.0346 11.8292 11.8292 11.9260 11.9260 12.3902 12.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4040 0.1862 ( 10258 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1705 -39.1705 -39.1704 -39.1704 -28.3328 -28.3328 -28.3325 -28.3325 -28.2923 -28.2923 -28.2915 -28.2915 0.2068 0.2068 0.7977 0.7977 1.4479 1.4479 2.0173 2.0173 3.1504 3.1504 4.2051 4.2051 4.4798 4.4798 4.9426 4.9426 5.3847 5.3847 5.5080 5.5080 5.8621 5.8621 6.0565 6.0565 6.2040 6.2040 6.4525 6.4525 7.0185 7.0185 7.1963 7.1963 7.2865 7.2865 7.4398 7.4398 7.6402 7.6402 7.7399 7.7399 8.2465 8.2465 8.5719 8.5719 8.6633 8.6633 9.2132 9.2132 9.9531 9.9531 10.4986 10.4986 10.8329 10.8329 11.0142 11.0142 11.1769 11.1769 11.2365 11.2365 11.9151 11.9151 12.1398 12.1398 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 0.2307 0.2307 0.0000 0.0000 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 = 0.2000 0.0282-0.0000 ( 10245 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1705 -39.1705 -39.1703 -39.1703 -28.3327 -28.3327 -28.3321 -28.3321 -28.2924 -28.2924 -28.2909 -28.2909 -0.7361 -0.7361 1.0233 1.0233 1.2211 1.2211 2.8004 2.8004 4.2647 4.2647 4.2930 4.2930 4.4621 4.4621 5.2059 5.2059 5.5082 5.5082 5.6372 5.6372 6.0477 6.0477 6.3038 6.3038 6.3871 6.3871 6.5507 6.5507 6.6540 6.6540 6.9673 6.9673 7.3168 7.3168 7.5713 7.5713 7.6063 7.6063 7.7954 7.7954 7.9779 7.9779 8.4646 8.4646 8.4816 8.4816 8.9842 8.9842 9.3064 9.3064 10.0844 10.0844 10.5373 10.5373 10.6040 10.6040 10.9020 10.9020 11.4724 11.4724 11.8520 11.8520 12.0646 12.0648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.0282 0.1862 ( 10261 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1705 -39.1705 -39.1703 -39.1703 -28.3326 -28.3326 -28.3322 -28.3322 -28.2920 -28.2920 -28.2913 -28.2913 -0.5236 -0.5236 0.1031 0.1031 2.4666 2.4666 3.0006 3.0006 3.5219 3.5219 3.9978 3.9978 4.6503 4.6503 4.9466 4.9466 5.5030 5.5030 5.5304 5.5304 5.8571 5.8571 6.3179 6.3179 6.4548 6.4548 6.6722 6.6722 6.7745 6.7745 6.8691 6.8691 7.4064 7.4064 7.4749 7.4749 7.7110 7.7110 7.9341 7.9341 8.4324 8.4324 8.7273 8.7273 8.8640 8.8640 8.9671 8.9671 9.0694 9.0694 9.5711 9.5711 10.5474 10.5474 10.9591 10.9591 11.2976 11.2976 11.4004 11.4004 11.5997 11.5997 11.8308 11.8309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2302-0.0000 ( 10237 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1705 -39.1705 -39.1703 -39.1703 -28.3329 -28.3329 -28.3322 -28.3322 -28.2925 -28.2925 -28.2910 -28.2910 -0.4172 -0.4172 1.3430 1.3430 1.4919 1.4919 2.7528 2.7528 2.8297 2.8297 4.1328 4.1328 4.3188 4.3188 4.4830 4.4830 4.6332 4.6332 5.2803 5.2803 6.3613 6.3613 6.5459 6.5459 6.6944 6.6944 6.8963 6.8963 6.9656 6.9656 7.1272 7.1272 7.5225 7.5225 7.6291 7.6291 7.8102 7.8102 8.0480 8.0480 8.3238 8.3238 8.5599 8.5599 9.2148 9.2148 9.3793 9.3793 9.6539 9.6539 10.0899 10.0899 10.3023 10.3023 10.7239 10.7239 11.0362 11.0362 11.1104 11.1104 11.4624 11.4624 11.7209 11.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.2302 0.1862 ( 10249 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1705 -39.1705 -39.1704 -39.1704 -28.3327 -28.3327 -28.3324 -28.3324 -28.2922 -28.2922 -28.2914 -28.2914 -0.2064 -0.2064 0.4148 0.4148 2.6873 2.6873 2.9767 2.9767 3.0504 3.0504 3.4568 3.4568 3.5620 3.5620 4.3536 4.3536 5.2282 5.2282 5.5570 5.5570 5.9507 5.9507 6.1815 6.1815 6.8424 6.8424 7.0834 7.0834 7.1571 7.1571 7.2093 7.2093 7.3375 7.3375 7.4907 7.4907 7.9647 7.9647 8.0903 8.0903 8.5668 8.5668 8.6554 8.6554 9.0237 9.0237 9.2311 9.2311 9.4429 9.4429 9.7217 9.7217 10.3093 10.3093 10.8503 10.8503 11.4406 11.4406 11.6132 11.6132 11.8061 11.8061 11.9972 11.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4321-0.0000 ( 10252 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1706 -39.1706 -39.1704 -39.1704 -28.3331 -28.3331 -28.3325 -28.3325 -28.2928 -28.2928 -28.2912 -28.2912 0.3788 0.3788 1.2049 1.2049 2.1404 2.1404 2.2517 2.2517 2.9534 2.9534 3.0717 3.0717 3.2066 3.2066 4.6424 4.6424 4.8115 4.8115 5.0453 5.0453 6.1674 6.1674 6.3296 6.3296 6.5137 6.5137 6.7362 6.7362 6.8937 6.8937 7.1664 7.1664 7.3172 7.3172 7.6906 7.6906 7.8133 7.8133 8.2117 8.2117 8.4538 8.4538 8.5021 8.5021 8.8110 8.8110 9.5060 9.5060 9.7099 9.7099 10.4326 10.4326 10.5255 10.5255 10.9230 10.9230 11.3398 11.3398 11.7065 11.7065 11.8186 11.8186 12.4042 12.4043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.4321 0.1862 ( 10267 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1704 -39.1704 -28.3330 -28.3330 -28.3327 -28.3327 -28.2924 -28.2924 -28.2916 -28.2916 0.5818 0.5818 1.1319 1.1319 1.5164 1.5164 2.0541 2.0541 3.3090 3.3090 3.5441 3.5441 3.8942 3.8942 4.2399 4.2399 4.8908 4.8908 5.1820 5.1820 5.5067 5.5067 5.8159 5.8159 6.3015 6.3015 6.7588 6.7588 7.0762 7.0762 7.3229 7.3229 7.4689 7.4689 7.6531 7.6531 7.8120 7.8120 7.9840 7.9840 8.3853 8.3853 8.6398 8.6398 8.8758 8.8758 9.4134 9.4134 10.1183 10.1183 10.5257 10.5257 10.7443 10.7443 10.8950 10.8950 11.5723 11.5723 11.8545 11.8545 12.2001 12.2001 12.3582 12.3582 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3758 0.0000 ( 10274 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1704 -39.1704 -28.3332 -28.3332 -28.3325 -28.3325 -28.2928 -28.2928 -28.2912 -28.2912 0.1065 0.1065 1.5384 1.5384 1.9162 1.9162 2.0009 2.0009 3.2972 3.2972 3.4633 3.4633 3.9697 3.9697 4.1170 4.1170 5.2372 5.2372 5.3733 5.3733 5.4986 5.4986 5.9169 5.9169 6.2233 6.2233 6.2773 6.2773 6.7645 6.7645 7.1624 7.1624 7.5116 7.5116 7.6315 7.6315 7.8039 7.8039 8.1403 8.1403 8.4377 8.4377 8.6538 8.6538 8.7809 8.7809 9.1522 9.1522 9.3573 9.3573 10.1472 10.1472 10.9501 10.9501 11.3845 11.3845 11.5547 11.5547 11.7797 11.7797 11.9795 11.9795 12.3123 12.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000-0.3758 0.1862 ( 10281 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1704 -39.1704 -28.3330 -28.3330 -28.3326 -28.3326 -28.2924 -28.2924 -28.2916 -28.2916 0.3124 0.3124 0.9123 0.9123 1.8456 1.8456 2.4297 2.4297 3.2083 3.2083 4.0579 4.0579 4.2491 4.2491 4.5098 4.5098 4.6871 4.6871 4.8505 4.8505 4.9566 4.9566 5.9406 5.9406 6.3553 6.3553 6.6453 6.6453 6.7083 6.7083 7.1445 7.1445 7.3895 7.3895 7.4658 7.4658 7.7027 7.7027 7.8733 7.8733 8.5617 8.5617 8.7173 8.7173 8.9055 8.9055 9.4265 9.4265 9.6992 9.6992 10.2518 10.2518 11.0074 11.0074 11.1697 11.1697 11.4046 11.4046 11.9383 11.9383 12.1611 12.1611 12.4049 12.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000-0.1738-0.0000 ( 10275 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1703 -39.1703 -28.3329 -28.3329 -28.3322 -28.3322 -28.2926 -28.2926 -28.2910 -28.2910 -0.5582 -0.5582 1.2011 1.2011 1.3715 1.3715 3.0527 3.0527 3.4334 3.4334 4.6058 4.6058 4.7013 4.7013 4.7713 4.7713 5.0495 5.0495 5.0564 5.0564 5.6454 5.6454 6.1771 6.1771 6.2784 6.2784 6.3797 6.3797 6.8969 6.8969 7.1366 7.1366 7.3600 7.3600 7.3841 7.3841 7.7365 7.7365 7.9105 7.9105 7.9864 7.9864 8.5045 8.5045 8.6498 8.6498 9.0250 9.0250 9.3111 9.3111 9.9551 9.9551 10.4140 10.4140 10.6221 10.6221 11.2975 11.2975 11.5712 11.5712 11.8072 11.8072 12.1034 12.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2061 0.2061 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 = 0.2000-0.1738 0.1862 ( 10263 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1705 -39.1705 -39.1704 -39.1704 -28.3328 -28.3328 -28.3324 -28.3324 -28.2922 -28.2922 -28.2914 -28.2914 -0.3469 -0.3469 0.2761 0.2761 2.6215 2.6215 3.2581 3.2581 3.5921 3.5921 3.8911 3.8911 3.9952 3.9952 4.2533 4.2533 5.2339 5.2339 5.5234 5.5234 5.6590 5.6590 6.2464 6.2464 6.5486 6.5486 6.8194 6.8194 6.8745 6.8745 6.9844 6.9844 7.1776 7.1776 7.2318 7.2318 7.3821 7.3821 7.7725 7.7725 8.6143 8.6143 8.7209 8.7209 8.9293 8.9293 9.0025 9.0025 9.1656 9.1656 9.4962 9.4962 10.6200 10.6200 10.8978 10.8978 11.3536 11.3536 11.4587 11.4587 11.8703 11.8703 11.9548 11.9548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0564-0.0000 ( 10262 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1706 -39.1706 -39.1703 -39.1703 -28.3330 -28.3330 -28.3323 -28.3323 -28.2927 -28.2927 -28.2911 -28.2911 0.0005 0.0005 1.1531 1.1531 1.8165 1.8165 1.8870 1.8870 2.9307 2.9307 3.0630 3.0630 4.5598 4.5598 5.3736 5.3736 5.7964 5.7964 5.8647 5.8647 6.0053 6.0053 6.1822 6.1822 6.4191 6.4191 6.6637 6.6637 6.8972 6.8972 7.1775 7.1775 7.4186 7.4186 7.4688 7.4688 7.5306 7.5306 7.7363 7.7363 7.8403 7.8403 8.3614 8.3614 8.7091 8.7091 8.8288 8.8288 9.4566 9.4566 10.2329 10.2329 10.5331 10.5331 10.6802 10.6802 11.0346 11.0346 11.8292 11.8292 11.9260 11.9260 12.3902 12.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4000 0.0564 0.1862 ( 10258 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1705 -39.1705 -39.1704 -39.1704 -28.3328 -28.3328 -28.3325 -28.3325 -28.2923 -28.2923 -28.2915 -28.2915 0.2068 0.2068 0.7977 0.7977 1.4479 1.4479 2.0173 2.0173 3.1504 3.1504 4.2051 4.2051 4.4798 4.4798 4.9426 4.9426 5.3847 5.3847 5.5080 5.5080 5.8621 5.8621 6.0565 6.0565 6.2040 6.2040 6.4525 6.4525 7.0185 7.0185 7.1963 7.1963 7.2865 7.2865 7.4398 7.4398 7.6402 7.6402 7.7399 7.7399 8.2465 8.2465 8.5719 8.5719 8.6633 8.6633 9.2132 9.2132 9.9531 9.9531 10.4986 10.4986 10.8329 10.8329 11.0142 11.0142 11.1769 11.1769 11.2365 11.2365 11.9151 11.9151 12.1397 12.1398 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 0.2307 0.2307 0.0000 0.0000 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 = 0.4000 0.2584-0.0000 ( 10252 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1706 -39.1706 -39.1704 -39.1704 -28.3331 -28.3331 -28.3325 -28.3325 -28.2928 -28.2928 -28.2912 -28.2912 0.3788 0.3788 1.2049 1.2049 2.1404 2.1404 2.2517 2.2517 2.9534 2.9534 3.0717 3.0717 3.2066 3.2066 4.6424 4.6424 4.8115 4.8115 5.0453 5.0453 6.1674 6.1674 6.3296 6.3296 6.5137 6.5137 6.7362 6.7362 6.8937 6.8937 7.1664 7.1664 7.3172 7.3172 7.6906 7.6906 7.8133 7.8133 8.2117 8.2117 8.4538 8.4538 8.5021 8.5021 8.8110 8.8110 9.5060 9.5060 9.7099 9.7099 10.4326 10.4326 10.5255 10.5255 10.9230 10.9230 11.3398 11.3398 11.7065 11.7065 11.8186 11.8186 12.4042 12.4042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4000 0.2584 0.1862 ( 10267 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1704 -39.1704 -28.3330 -28.3330 -28.3327 -28.3327 -28.2924 -28.2924 -28.2916 -28.2916 0.5818 0.5818 1.1319 1.1319 1.5164 1.5164 2.0541 2.0541 3.3090 3.3090 3.5441 3.5441 3.8942 3.8942 4.2399 4.2399 4.8908 4.8908 5.1820 5.1820 5.5067 5.5067 5.8159 5.8159 6.3015 6.3015 6.7588 6.7588 7.0762 7.0762 7.3229 7.3229 7.4689 7.4689 7.6531 7.6531 7.8120 7.8120 7.9840 7.9840 8.3853 8.3853 8.6398 8.6398 8.8758 8.8758 9.4134 9.4134 10.1183 10.1183 10.5257 10.5257 10.7443 10.7443 10.8950 10.8950 11.5723 11.5723 11.8545 11.8545 12.2001 12.2001 12.3582 12.3582 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4603-0.0000 ( 10274 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1707 -39.1707 -39.1704 -39.1704 -28.3334 -28.3334 -28.3328 -28.3328 -28.2930 -28.2930 -28.2914 -28.2914 1.2044 1.2044 1.5462 1.5462 1.9336 1.9336 2.8703 2.8703 3.0162 3.0162 3.1593 3.1593 3.3628 3.3628 3.6094 3.6094 3.8077 3.8077 3.9158 3.9158 5.1296 5.1296 5.7143 5.7143 6.2510 6.2510 6.4464 6.4464 6.8439 6.8439 7.2881 7.2881 7.5165 7.5165 7.6489 7.6489 7.9640 7.9640 8.8311 8.8311 8.9043 8.9043 9.0888 9.0888 9.1065 9.1065 9.4566 9.4566 9.6665 9.6665 10.2751 10.2751 10.9781 10.9781 11.3483 11.3483 11.5304 11.5304 12.5678 12.5678 12.6143 12.6143 13.0347 13.0347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4000 0.4603 0.1862 ( 10281 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1705 -39.1705 -28.3332 -28.3332 -28.3330 -28.3330 -28.2926 -28.2926 -28.2919 -28.2919 1.3918 1.3918 1.7015 1.7015 2.0839 2.0839 2.1173 2.1173 2.4855 2.4855 2.5937 2.5937 3.9623 3.9623 4.2047 4.2047 4.3983 4.3983 4.6056 4.6056 4.9726 4.9726 5.6466 5.6466 5.7553 5.7553 6.0220 6.0220 6.5008 6.5008 7.2099 7.2099 7.5458 7.5458 7.6189 7.6189 8.0580 8.0580 8.5499 8.5499 8.8678 8.8678 8.9086 8.9086 9.1321 9.1321 9.3921 9.3921 9.9877 9.9877 10.2888 10.2888 11.5879 11.5879 11.6115 11.6115 12.2990 12.2990 12.4689 12.4689 12.7383 12.7383 12.9035 12.9035 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 0.0231 0.0231 0.0000 0.0000 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 = 0.4000-0.3476-0.0000 ( 10285 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1707 -39.1707 -39.1704 -39.1704 -28.3334 -28.3334 -28.3328 -28.3328 -28.2931 -28.2931 -28.2915 -28.2915 0.6840 0.6840 2.2276 2.2276 2.3257 2.3257 2.4271 2.4271 2.7191 2.7191 2.9426 2.9426 3.9821 3.9821 4.0411 4.0411 4.0760 4.0760 4.2463 4.2463 4.4961 4.4961 4.9670 4.9670 6.0844 6.0844 6.2935 6.2935 6.9916 6.9916 7.3269 7.3269 7.5622 7.5622 7.6893 7.6893 7.8991 7.8991 8.8912 8.8912 8.9706 8.9706 9.1115 9.1115 9.2334 9.2334 9.3298 9.3298 9.9512 9.9512 10.0288 10.0288 10.1546 10.1546 11.5119 11.5119 11.9261 11.9261 12.1042 12.1042 12.2946 12.2946 12.9852 12.9853 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 0.2567 0.2567 0.0012 0.0012 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 = 0.4000-0.3476 0.1862 ( 10269 PWs) bands (ev): -69.1917 -69.1917 -69.1916 -69.1916 -39.1706 -39.1706 -39.1705 -39.1705 -28.3333 -28.3333 -28.3329 -28.3329 -28.2926 -28.2926 -28.2918 -28.2918 0.8864 0.8864 1.4762 1.4762 2.4386 2.4386 2.8464 2.8464 2.9528 2.9528 3.0381 3.0381 3.4777 3.4777 3.5569 3.5569 3.8418 3.8418 5.1160 5.1160 5.2113 5.2113 5.3023 5.3023 5.8443 5.8443 6.2497 6.2497 6.4423 6.4423 6.8671 6.8671 7.4493 7.4493 7.5448 7.5448 8.0281 8.0281 8.4878 8.4878 8.9268 8.9268 9.0121 9.0121 9.1449 9.1449 9.5504 9.5504 9.8335 9.8335 9.9655 9.9655 11.3683 11.3683 11.8264 11.8264 12.1245 12.1245 12.3699 12.3699 12.5435 12.5435 12.7124 12.7124 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 0.9995 0.9995 0.1075 0.1075 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 = 0.4000-0.1456-0.0000 ( 10274 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1704 -39.1704 -28.3332 -28.3332 -28.3325 -28.3325 -28.2928 -28.2928 -28.2912 -28.2912 0.1065 0.1065 1.5384 1.5384 1.9162 1.9162 2.0009 2.0009 3.2972 3.2972 3.4633 3.4633 3.9697 3.9697 4.1170 4.1170 5.2372 5.2372 5.3733 5.3733 5.4986 5.4986 5.9169 5.9169 6.2233 6.2233 6.2773 6.2773 6.7645 6.7645 7.1624 7.1624 7.5116 7.5116 7.6315 7.6315 7.8039 7.8039 8.1403 8.1403 8.4377 8.4377 8.6538 8.6538 8.7809 8.7809 9.1522 9.1522 9.3573 9.3573 10.1472 10.1472 10.9501 10.9501 11.3845 11.3845 11.5547 11.5547 11.7797 11.7797 11.9795 11.9795 12.3123 12.3124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.4000-0.1456 0.1862 ( 10281 PWs) bands (ev): -69.1917 -69.1917 -69.1917 -69.1917 -39.1706 -39.1706 -39.1704 -39.1704 -28.3330 -28.3330 -28.3326 -28.3326 -28.2924 -28.2924 -28.2916 -28.2916 0.3124 0.3124 0.9123 0.9123 1.8456 1.8456 2.4297 2.4297 3.2083 3.2083 4.0579 4.0579 4.2491 4.2491 4.5098 4.5098 4.6871 4.6871 4.8505 4.8505 4.9566 4.9566 5.9406 5.9406 6.3553 6.3553 6.6453 6.6453 6.7083 6.7083 7.1445 7.1445 7.3895 7.3895 7.4658 7.4658 7.7027 7.7027 7.8733 7.8733 8.5617 8.5617 8.7173 8.7173 8.9055 8.9055 9.4265 9.4265 9.6992 9.6992 10.2518 10.2518 11.0074 11.0074 11.1697 11.1697 11.4046 11.4046 11.9383 11.9383 12.1611 12.1611 12.4049 12.4049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 9.9367 ev ! total energy = -417.54343414 Ry Harris-Foulkes estimate = -417.54343415 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.34083734 Ry hartree contribution = 113.50419836 Ry xc contribution = -111.13536097 Ry ewald contribution = -243.57119623 Ry smearing contrib. (-TS) = -0.00023797 Ry convergence has been achieved in 9 iterations Writing output data file Al6Re.save init_run : 4.88s CPU 5.12s WALL ( 1 calls) electrons : 102.86s CPU 107.04s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 4.57s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 87.28s CPU 90.23s WALL ( 9 calls) sum_band : 13.70s CPU 14.25s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 1.92s CPU 2.61s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.59s WALL ( 494 calls) cegterg : 78.00s CPU 80.68s WALL ( 234 calls) Called by sum_band: sum_band:bec : 3.67s CPU 3.68s WALL ( 234 calls) addusdens : 0.68s CPU 1.13s WALL ( 9 calls) Called by *egterg: h_psi : 53.20s CPU 53.94s WALL ( 1053 calls) s_psi : 7.82s CPU 7.81s WALL ( 1053 calls) g_psi : 0.13s CPU 0.13s WALL ( 793 calls) cdiaghg : 12.06s CPU 12.14s WALL ( 1027 calls) cegterg:over : 3.00s CPU 3.16s WALL ( 793 calls) cegterg:upda : 2.92s CPU 2.87s WALL ( 793 calls) cegterg:last : 0.94s CPU 0.93s WALL ( 234 calls) cdiaghg:chol : 0.68s CPU 0.72s WALL ( 1027 calls) cdiaghg:inve : 0.46s CPU 0.51s WALL ( 1027 calls) cdiaghg:para : 0.96s CPU 0.91s WALL ( 2054 calls) Called by h_psi: h_psi:vloc : 37.10s CPU 37.78s WALL ( 1053 calls) h_psi:vnl : 15.94s CPU 15.99s WALL ( 1053 calls) add_vuspsi : 8.57s CPU 8.66s WALL ( 1053 calls) General routines calbec : 9.79s CPU 9.74s WALL ( 1287 calls) fft : 0.19s CPU 0.21s WALL ( 294 calls) ffts : 0.01s CPU 0.02s WALL ( 76 calls) fftw : 40.93s CPU 41.51s WALL ( 262456 calls) interpolate : 0.04s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 13.90s CPU 14.43s WALL ( 262826 calls) PWSCF : 1m52.68s CPU 2m 0.04s WALL This run was terminated on: 19:17:13 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=