Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 41 12 2415 1060 165 Max 72 42 13 2419 1076 168 Sum 2587 1507 433 87027 38421 5961 bravais-lattice index = 14 lattice parameter (alat) = 10.7634 a.u. unit-cell volume = 881.7250 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.763398 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 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 O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (10 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 =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 87027 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38421 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 280, 98) NL pseudopotentials 0.68 Mb ( 140, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2418) G-vector shells 0.00 Mb ( 577) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 280, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.95 Mb ( 316, 2, 98) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 81.99048, renormalised to 82.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 9.7 secs total energy = -523.61402742 Ry Harris-Foulkes estimate = -526.13553387 Ry estimated scf accuracy < 3.33840384 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 3.4 total cpu time spent up to now is 17.4 secs total energy = -524.30389039 Ry Harris-Foulkes estimate = -527.35666044 Ry estimated scf accuracy < 7.00501583 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 3.4 total cpu time spent up to now is 22.9 secs total energy = -525.26840403 Ry Harris-Foulkes estimate = -525.59039973 Ry estimated scf accuracy < 0.99176485 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 3.1 total cpu time spent up to now is 29.3 secs total energy = -525.63497423 Ry Harris-Foulkes estimate = -525.63746131 Ry estimated scf accuracy < 0.01931890 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 7.5 total cpu time spent up to now is 37.0 secs total energy = -525.63738429 Ry Harris-Foulkes estimate = -525.63806300 Ry estimated scf accuracy < 0.00227929 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 7.0 total cpu time spent up to now is 45.1 secs total energy = -525.63778196 Ry Harris-Foulkes estimate = -525.63782387 Ry estimated scf accuracy < 0.00013820 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 3.1 total cpu time spent up to now is 51.2 secs total energy = -525.63783091 Ry Harris-Foulkes estimate = -525.63783433 Ry estimated scf accuracy < 0.00001141 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.1 total cpu time spent up to now is 57.3 secs total energy = -525.63783452 Ry Harris-Foulkes estimate = -525.63783493 Ry estimated scf accuracy < 0.00000128 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.9 total cpu time spent up to now is 63.5 secs total energy = -525.63783494 Ry Harris-Foulkes estimate = -525.63783501 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 2.1 total cpu time spent up to now is 68.9 secs total energy = -525.63783499 Ry Harris-Foulkes estimate = -525.63783500 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 2.4 total cpu time spent up to now is 74.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4813 PWs) bands (ev): -11.2569 -11.2569 -9.6916 -9.6916 -9.6025 -9.6025 -9.5950 -9.5950 -9.5949 -9.5949 -9.1904 -9.1904 -9.1827 -9.1827 -9.1826 -9.1826 0.6378 0.6378 1.3139 1.3139 1.5633 1.5633 1.5770 1.5770 1.5770 1.5770 2.0675 2.0675 2.0675 2.0675 3.7574 3.7574 3.7574 3.7574 3.7812 3.7812 3.9983 3.9983 3.9983 3.9983 4.0368 4.0368 5.3066 5.3066 5.3066 5.3066 5.5686 5.5686 5.5863 5.5863 5.5863 5.5863 5.9984 5.9984 5.9985 5.9985 6.0029 6.0029 6.5787 6.5787 6.5961 6.5961 6.5961 6.5961 7.6447 7.6447 7.6447 7.6447 8.3302 8.3302 8.3302 8.3302 9.1428 9.1428 9.1428 9.1428 9.2115 9.2115 9.6084 9.6084 9.6084 9.6084 9.6910 9.6910 11.8538 11.8538 14.8641 14.8641 15.4059 15.4059 15.4130 15.4130 15.4130 15.4130 15.8232 15.8248 15.8286 15.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 4804 PWs) bands (ev): -11.1311 -11.1311 -9.8226 -9.8226 -9.6252 -9.6252 -9.5664 -9.5664 -9.5614 -9.5614 -9.2337 -9.2337 -9.2277 -9.2277 -9.2233 -9.2233 0.8275 0.8275 1.3842 1.3842 1.6997 1.6997 1.7083 1.7083 1.8532 1.8532 2.2692 2.2692 2.2697 2.2697 3.6508 3.6508 3.7442 3.7442 3.7593 3.7593 3.9927 3.9927 4.0165 4.0165 4.0562 4.0562 5.1057 5.1057 5.1098 5.1098 5.3752 5.3752 5.3824 5.3824 5.5663 5.5663 5.6631 5.6631 6.0213 6.0213 6.0216 6.0216 6.3253 6.3253 6.3355 6.3355 6.4887 6.4887 7.7154 7.7154 7.7221 7.7221 8.3153 8.3153 8.3212 8.3212 8.8340 8.8340 9.1110 9.1110 9.1473 9.1473 9.2000 9.2000 9.5449 9.5449 9.6063 9.6063 12.5656 12.5656 14.9627 14.9627 15.7428 15.7428 15.7466 15.7466 15.8684 15.8684 16.0077 16.0077 16.3034 16.3055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 4798 PWs) bands (ev): -10.7957 -10.7957 -10.2449 -10.2449 -9.5600 -9.5600 -9.4751 -9.4751 -9.4699 -9.4699 -9.3426 -9.3426 -9.3376 -9.3376 -9.3159 -9.3159 1.2252 1.2252 1.4520 1.4520 1.9637 1.9637 1.9712 1.9712 2.5226 2.5226 2.6788 2.6788 2.6803 2.6803 3.3176 3.3176 3.7183 3.7183 3.7341 3.7341 3.9910 3.9910 4.0257 4.0257 4.0553 4.0553 4.6962 4.6962 4.7107 4.7107 4.8892 4.8892 4.8907 4.8907 4.9044 4.9044 5.8733 5.8733 5.9803 5.9803 5.9982 5.9982 6.1441 6.1441 6.1620 6.1620 6.2467 6.2467 7.7844 7.7844 7.8062 7.8062 8.2608 8.2608 8.3216 8.3216 8.3486 8.3486 8.5333 8.5333 9.1497 9.1497 9.2023 9.2023 9.4302 9.4302 9.4968 9.4968 13.7755 13.7755 14.7524 14.7524 16.0966 16.0966 16.3591 16.3591 16.3616 16.3616 16.8736 16.8736 17.2575 17.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 4804 PWs) bands (ev): -11.1311 -11.1311 -9.8226 -9.8226 -9.6252 -9.6252 -9.5664 -9.5664 -9.5614 -9.5614 -9.2338 -9.2338 -9.2277 -9.2277 -9.2232 -9.2232 0.8275 0.8275 1.3842 1.3842 1.6997 1.6997 1.7084 1.7084 1.8532 1.8532 2.2692 2.2692 2.2697 2.2697 3.6509 3.6509 3.7442 3.7442 3.7593 3.7593 3.9926 3.9926 4.0165 4.0165 4.0562 4.0562 5.1057 5.1057 5.1098 5.1098 5.3751 5.3751 5.3824 5.3824 5.5662 5.5662 5.6631 5.6631 6.0213 6.0213 6.0216 6.0216 6.3254 6.3254 6.3356 6.3356 6.4887 6.4887 7.7154 7.7154 7.7221 7.7221 8.3153 8.3153 8.3212 8.3212 8.8341 8.8341 9.1110 9.1110 9.1473 9.1473 9.2000 9.2000 9.5449 9.5449 9.6063 9.6063 12.5656 12.5656 14.9627 14.9627 15.7427 15.7427 15.7466 15.7466 15.8684 15.8684 16.0077 16.0077 16.3024 16.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 4805 PWs) bands (ev): -11.0893 -11.0893 -9.7423 -9.7423 -9.6297 -9.6297 -9.6225 -9.6225 -9.6200 -9.6200 -9.3796 -9.3796 -9.1720 -9.1720 -9.1676 -9.1676 0.8905 0.8905 1.4128 1.4128 1.8057 1.8057 1.8178 1.8178 1.8212 1.8212 2.2954 2.2954 2.4039 2.4039 3.5867 3.5867 3.7402 3.7402 3.7417 3.7417 4.0173 4.0173 4.0518 4.0518 4.0606 4.0606 4.9139 4.9139 5.0094 5.0094 5.4691 5.4691 5.4772 5.4772 5.5018 5.5018 5.5320 5.5320 5.9864 5.9864 5.9889 5.9889 6.2587 6.2587 6.2707 6.2707 6.3624 6.3624 7.6295 7.6295 7.8754 7.8754 8.1728 8.1728 8.4231 8.4231 8.8471 8.8471 9.0820 9.0820 9.1078 9.1078 9.1486 9.1486 9.4500 9.4500 9.5061 9.5061 12.7913 12.7913 15.0263 15.0263 15.9426 15.9426 15.9439 15.9439 16.0041 16.0041 16.1817 16.1817 16.3433 16.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 4797 PWs) bands (ev): -10.8203 -10.8203 -10.0322 -10.0322 -9.7179 -9.7179 -9.6017 -9.6017 -9.5426 -9.5426 -9.4299 -9.4299 -9.2064 -9.2064 -9.2032 -9.2032 1.2183 1.2183 1.5077 1.5077 2.0336 2.0336 2.0727 2.0727 2.3454 2.3454 2.6760 2.6760 2.8152 2.8152 3.3881 3.3881 3.5876 3.5876 3.6999 3.6999 3.9868 3.9868 4.0706 4.0706 4.1700 4.1700 4.3895 4.3895 4.5917 4.5917 4.7597 4.7597 5.2938 5.2938 5.3564 5.3564 5.5715 5.5715 5.8888 5.8888 5.9444 5.9444 6.0666 6.0666 6.0881 6.0881 6.2018 6.2018 7.6905 7.6905 7.9839 7.9839 8.0714 8.0714 8.3804 8.3804 8.5329 8.5329 8.6196 8.6196 9.0807 9.0807 9.1237 9.1237 9.3129 9.3129 9.3872 9.3872 13.7826 13.7826 15.1591 15.1591 15.9916 15.9916 16.4301 16.4301 16.5614 16.5614 16.8737 16.8737 17.2379 17.2390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6237 0.6237 0.0070 0.0070 0.0000 0.0000 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 0.2309-0.5715 ( 4788 PWs) bands (ev): -10.5878 -10.5878 -10.2947 -10.2947 -9.8198 -9.8198 -9.5123 -9.5123 -9.5038 -9.5038 -9.3185 -9.3185 -9.3124 -9.3124 -9.2538 -9.2538 1.4141 1.4141 1.4969 1.4969 2.1268 2.1268 2.2160 2.2160 2.7905 2.7905 2.8915 2.8915 2.9761 2.9761 3.1056 3.1056 3.5580 3.5580 3.6784 3.6784 3.8313 3.8313 4.0585 4.0585 4.0910 4.0910 4.2415 4.2415 4.3295 4.3295 4.6898 4.6898 5.1395 5.1395 5.1971 5.1971 5.6800 5.6800 5.8285 5.8285 5.9189 5.9189 6.0209 6.0209 6.0263 6.0263 6.2223 6.2223 7.7641 7.7641 7.9222 7.9222 8.0415 8.0415 8.2671 8.2671 8.4537 8.4537 8.5897 8.5897 8.9864 8.9864 9.1237 9.1237 9.1891 9.1891 9.4298 9.4298 14.4604 14.4604 14.8797 14.8797 15.9527 15.9527 16.5784 16.5784 16.8854 16.8854 17.3025 17.3025 17.4870 17.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 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 0.2309-0.3266 ( 4796 PWs) bands (ev): -10.9332 -10.9332 -9.9168 -9.9168 -9.8373 -9.8373 -9.4925 -9.4925 -9.4486 -9.4486 -9.3611 -9.3611 -9.3377 -9.3377 -9.1767 -9.1767 1.0895 1.0895 1.4672 1.4672 1.8661 1.8661 2.0167 2.0167 2.1582 2.1582 2.5678 2.5678 2.5772 2.5772 3.5410 3.5410 3.6261 3.6261 3.7168 3.7168 3.9356 3.9356 4.0110 4.0110 4.2007 4.2007 4.5038 4.5038 4.7614 4.7614 5.0467 5.0467 5.4522 5.4522 5.5069 5.5069 5.5341 5.5341 5.8456 5.8456 5.9918 5.9918 6.0594 6.0594 6.2479 6.2479 6.2684 6.2684 7.7796 7.7796 7.8062 7.8062 8.2317 8.2317 8.2819 8.2819 8.6429 8.6429 8.7371 8.7371 9.1117 9.1117 9.1918 9.1918 9.2491 9.2491 9.5500 9.5500 13.3883 13.3883 15.1471 15.1471 15.8854 15.8854 16.1159 16.1159 16.3519 16.3519 16.6326 16.6327 16.7706 16.7707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 4798 PWs) bands (ev): -10.7957 -10.7957 -10.2449 -10.2449 -9.5599 -9.5599 -9.4751 -9.4751 -9.4699 -9.4699 -9.3427 -9.3427 -9.3376 -9.3376 -9.3158 -9.3158 1.2252 1.2252 1.4520 1.4520 1.9637 1.9637 1.9712 1.9712 2.5227 2.5227 2.6788 2.6788 2.6803 2.6803 3.3176 3.3176 3.7183 3.7183 3.7340 3.7340 3.9910 3.9910 4.0257 4.0257 4.0553 4.0553 4.6962 4.6962 4.7107 4.7107 4.8892 4.8892 4.8907 4.8907 4.9044 4.9044 5.8733 5.8733 5.9803 5.9803 5.9982 5.9982 6.1441 6.1441 6.1620 6.1620 6.2467 6.2467 7.7844 7.7844 7.8062 7.8062 8.2609 8.2609 8.3216 8.3216 8.3486 8.3486 8.5333 8.5333 9.1497 9.1497 9.2023 9.2023 9.4302 9.4302 9.4968 9.4968 13.7755 13.7755 14.7524 14.7524 16.0966 16.0966 16.3591 16.3591 16.3616 16.3616 16.8736 16.8736 17.2575 17.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 4797 PWs) bands (ev): -10.8203 -10.8203 -10.0322 -10.0322 -9.7179 -9.7179 -9.6017 -9.6017 -9.5426 -9.5426 -9.4299 -9.4299 -9.2064 -9.2064 -9.2032 -9.2032 1.2183 1.2183 1.5077 1.5077 2.0336 2.0336 2.0727 2.0727 2.3454 2.3454 2.6760 2.6760 2.8152 2.8152 3.3881 3.3881 3.5876 3.5876 3.6999 3.6999 3.9867 3.9867 4.0706 4.0706 4.1700 4.1700 4.3895 4.3895 4.5917 4.5917 4.7597 4.7597 5.2937 5.2937 5.3564 5.3564 5.5715 5.5715 5.8889 5.8889 5.9444 5.9444 6.0666 6.0666 6.0881 6.0881 6.2018 6.2018 7.6905 7.6905 7.9839 7.9839 8.0714 8.0714 8.3804 8.3804 8.5329 8.5329 8.6196 8.6196 9.0807 9.0807 9.1237 9.1237 9.3129 9.3129 9.3871 9.3871 13.7826 13.7826 15.1591 15.1591 15.9916 15.9916 16.4301 16.4301 16.5614 16.5614 16.8737 16.8737 17.2389 17.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6238 0.6238 0.0070 0.0070 0.0000 0.0000 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 0.4619 0.3266 ( 4812 PWs) bands (ev): -10.6343 -10.6343 -10.0544 -10.0544 -9.6746 -9.6746 -9.6604 -9.6604 -9.6590 -9.6590 -9.6476 -9.6476 -9.1477 -9.1477 -9.1458 -9.1458 1.3988 1.3988 1.5768 1.5768 2.3100 2.3100 2.3127 2.3127 2.4372 2.4372 2.9485 2.9485 3.1219 3.1219 3.2871 3.2871 3.6301 3.6301 3.6387 3.6387 3.9143 3.9143 4.0215 4.0215 4.2380 4.2380 4.2505 4.2505 4.2743 4.2743 4.4956 4.4956 5.1970 5.1970 5.1998 5.1998 5.4787 5.4787 5.4864 5.4864 5.6923 5.6923 5.9885 5.9885 6.2225 6.2225 6.2234 6.2234 7.6728 7.6728 7.8861 7.8861 8.2146 8.2146 8.3367 8.3367 8.4989 8.4989 8.5228 8.5228 8.9870 8.9870 9.0070 9.0070 9.2562 9.2562 9.2775 9.2775 14.3323 14.3323 15.1784 15.1784 16.6372 16.6372 16.6386 16.6386 16.8010 16.8010 16.8783 16.8783 17.7928 17.7961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 0.9572 0.9572 0.0000 0.0000 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 0.4619-0.6532 ( 4806 PWs) bands (ev): -10.3473 -10.3473 -10.2848 -10.2848 -9.9950 -9.9950 -9.6335 -9.6335 -9.6235 -9.6235 -9.3882 -9.3882 -9.1918 -9.1918 -9.1894 -9.1894 1.5537 1.5537 1.5563 1.5563 2.3589 2.3589 2.4600 2.4600 2.8939 2.8939 2.9077 2.9077 3.2356 3.2356 3.2406 3.2406 3.5693 3.5693 3.6549 3.6549 3.7315 3.7315 3.7738 3.7738 4.0190 4.0190 4.1748 4.1748 4.2501 4.2501 4.4377 4.4377 5.2893 5.2893 5.2985 5.2985 5.3225 5.3225 5.4856 5.4856 5.8252 5.8252 5.8507 5.8507 6.1040 6.1040 6.2567 6.2567 7.7335 7.7335 7.8170 7.8170 8.2084 8.2084 8.2856 8.2856 8.4516 8.4516 8.5086 8.5086 8.9460 8.9460 9.0285 9.0285 9.0820 9.0820 9.3052 9.3052 14.9917 14.9917 15.0333 15.0333 16.0365 16.0365 16.7493 16.7493 17.1549 17.1549 17.3923 17.3923 17.8236 17.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7450 0.7450 0.0000 0.0000 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 0.4619-0.4082 ( 4788 PWs) bands (ev): -10.5878 -10.5878 -10.2947 -10.2947 -9.8198 -9.8198 -9.5123 -9.5123 -9.5038 -9.5038 -9.3185 -9.3185 -9.3124 -9.3124 -9.2538 -9.2538 1.4141 1.4141 1.4969 1.4969 2.1268 2.1268 2.2160 2.2160 2.7905 2.7905 2.8915 2.8915 2.9761 2.9761 3.1056 3.1056 3.5580 3.5580 3.6784 3.6784 3.8313 3.8313 4.0585 4.0585 4.0910 4.0910 4.2415 4.2415 4.3294 4.3294 4.6898 4.6898 5.1395 5.1395 5.1971 5.1971 5.6800 5.6800 5.8285 5.8285 5.9189 5.9189 6.0209 6.0209 6.0263 6.0263 6.2223 6.2223 7.7641 7.7641 7.9222 7.9222 8.0415 8.0415 8.2671 8.2671 8.4537 8.4537 8.5897 8.5897 8.9864 8.9864 9.1237 9.1237 9.1891 9.1891 9.4298 9.4298 14.4604 14.4604 14.8797 14.8797 15.9527 15.9527 16.5784 16.5784 16.8855 16.8855 17.3025 17.3025 17.4870 17.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 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 0.3464-0.2449 ( 4797 PWs) bands (ev): -10.8203 -10.8203 -10.0322 -10.0322 -9.7178 -9.7178 -9.6017 -9.6017 -9.5426 -9.5426 -9.4299 -9.4299 -9.2064 -9.2064 -9.2032 -9.2032 1.2183 1.2183 1.5077 1.5077 2.0336 2.0336 2.0727 2.0727 2.3454 2.3454 2.6760 2.6760 2.8152 2.8152 3.3881 3.3881 3.5876 3.5876 3.6999 3.6999 3.9868 3.9868 4.0706 4.0706 4.1700 4.1700 4.3895 4.3895 4.5917 4.5917 4.7597 4.7597 5.2937 5.2937 5.3564 5.3564 5.5715 5.5715 5.8889 5.8889 5.9444 5.9444 6.0666 6.0666 6.0881 6.0881 6.2018 6.2018 7.6905 7.6905 7.9839 7.9839 8.0714 8.0714 8.3804 8.3804 8.5329 8.5329 8.6196 8.6196 9.0807 9.0807 9.1237 9.1237 9.3129 9.3129 9.3871 9.3871 13.7826 13.7826 15.1591 15.1591 15.9916 15.9916 16.4301 16.4301 16.5614 16.5614 16.8737 16.8737 17.2380 17.2393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6237 0.6237 0.0070 0.0070 0.0000 0.0000 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 0.3464-0.0000 ( 4796 PWs) bands (ev): -10.9332 -10.9332 -9.9169 -9.9169 -9.8373 -9.8373 -9.4924 -9.4924 -9.4486 -9.4486 -9.3611 -9.3611 -9.3377 -9.3377 -9.1767 -9.1767 1.0895 1.0895 1.4671 1.4671 1.8661 1.8661 2.0167 2.0167 2.1582 2.1582 2.5678 2.5678 2.5772 2.5772 3.5410 3.5410 3.6261 3.6261 3.7168 3.7168 3.9356 3.9356 4.0109 4.0109 4.2007 4.2007 4.5038 4.5038 4.7614 4.7614 5.0468 5.0468 5.4522 5.4522 5.5068 5.5068 5.5341 5.5341 5.8456 5.8456 5.9919 5.9919 6.0594 6.0594 6.2479 6.2479 6.2684 6.2684 7.7796 7.7796 7.8062 7.8062 8.2317 8.2317 8.2819 8.2819 8.6429 8.6429 8.7371 8.7371 9.1117 9.1117 9.1918 9.1918 9.2491 9.2491 9.5500 9.5500 13.3883 13.3883 15.1471 15.1471 15.8854 15.8854 16.1159 16.1159 16.3519 16.3519 16.6326 16.6326 16.7706 16.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 4790 PWs) bands (ev): -10.5217 -10.5217 -10.1214 -10.1214 -9.9653 -9.9653 -9.8000 -9.8000 -9.3739 -9.3739 -9.3660 -9.3660 -9.2768 -9.2768 -9.2092 -9.2092 1.4694 1.4694 1.5678 1.5678 2.2754 2.2754 2.3881 2.3881 2.7109 2.7109 3.0635 3.0635 3.1675 3.1675 3.1818 3.1818 3.4476 3.4476 3.4975 3.4975 3.8034 3.8034 4.0422 4.0422 4.0775 4.0775 4.1180 4.1180 4.3374 4.3374 4.4347 4.4347 5.3763 5.3763 5.3970 5.3970 5.4266 5.4266 5.5021 5.5021 5.9271 5.9271 5.9942 5.9942 6.0463 6.0463 6.1096 6.1096 7.7189 7.7189 7.9002 7.9002 8.1035 8.1035 8.2786 8.2786 8.4881 8.4881 8.6007 8.6007 8.9331 8.9331 9.0020 9.0020 9.1596 9.1596 9.3040 9.3040 14.6512 14.6512 15.2726 15.2726 16.0205 16.0205 16.3550 16.3550 17.2261 17.2261 17.5196 17.5196 17.6594 17.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7623 0.7623 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 4788 PWs) bands (ev): -10.5878 -10.5878 -10.2947 -10.2947 -9.8198 -9.8198 -9.5123 -9.5123 -9.5039 -9.5039 -9.3185 -9.3185 -9.3124 -9.3124 -9.2538 -9.2538 1.4141 1.4141 1.4969 1.4969 2.1268 2.1268 2.2160 2.2160 2.7905 2.7905 2.8915 2.8915 2.9761 2.9761 3.1056 3.1056 3.5580 3.5580 3.6784 3.6784 3.8313 3.8313 4.0585 4.0585 4.0910 4.0910 4.2415 4.2415 4.3295 4.3295 4.6899 4.6899 5.1395 5.1395 5.1971 5.1971 5.6799 5.6799 5.8285 5.8285 5.9189 5.9189 6.0209 6.0209 6.0263 6.0263 6.2223 6.2223 7.7641 7.7641 7.9222 7.9222 8.0415 8.0415 8.2671 8.2671 8.4537 8.4537 8.5897 8.5897 8.9864 8.9864 9.1237 9.1237 9.1891 9.1891 9.4298 9.4298 14.4604 14.4604 14.8797 14.8797 15.9527 15.9527 16.5784 16.5784 16.8855 16.8855 17.3025 17.3025 17.4870 17.4870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 4790 PWs) bands (ev): -10.5217 -10.5217 -10.1215 -10.1215 -9.9653 -9.9653 -9.8000 -9.8000 -9.3738 -9.3738 -9.3660 -9.3660 -9.2768 -9.2768 -9.2092 -9.2092 1.4694 1.4694 1.5678 1.5678 2.2754 2.2754 2.3881 2.3881 2.7109 2.7109 3.0635 3.0635 3.1675 3.1675 3.1818 3.1818 3.4476 3.4476 3.4975 3.4975 3.8034 3.8034 4.0422 4.0422 4.0774 4.0774 4.1180 4.1180 4.3374 4.3374 4.4347 4.4347 5.3763 5.3763 5.3970 5.3970 5.4266 5.4266 5.5021 5.5021 5.9271 5.9271 5.9942 5.9942 6.0463 6.0463 6.1096 6.1096 7.7189 7.7189 7.9002 7.9002 8.1035 8.1035 8.2786 8.2786 8.4881 8.4881 8.6007 8.6007 8.9331 8.9331 9.0020 9.0020 9.1596 9.1596 9.3040 9.3040 14.6512 14.6512 15.2726 15.2726 16.0205 16.0205 16.3550 16.3550 17.2261 17.2261 17.5196 17.5196 17.6594 17.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7623 0.7623 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 4806 PWs) bands (ev): -10.3473 -10.3473 -10.2849 -10.2849 -9.9950 -9.9950 -9.6335 -9.6335 -9.6235 -9.6235 -9.3882 -9.3882 -9.1917 -9.1917 -9.1895 -9.1895 1.5537 1.5537 1.5563 1.5563 2.3589 2.3589 2.4600 2.4600 2.8939 2.8939 2.9078 2.9078 3.2356 3.2356 3.2407 3.2407 3.5693 3.5693 3.6549 3.6549 3.7315 3.7315 3.7738 3.7738 4.0190 4.0190 4.1748 4.1748 4.2501 4.2501 4.4377 4.4377 5.2894 5.2894 5.2985 5.2985 5.3224 5.3224 5.4856 5.4856 5.8251 5.8251 5.8507 5.8507 6.1039 6.1039 6.2567 6.2567 7.7335 7.7335 7.8170 7.8170 8.2084 8.2084 8.2856 8.2856 8.4516 8.4516 8.5086 8.5086 8.9460 8.9460 9.0285 9.0285 9.0820 9.0820 9.3052 9.3052 14.9917 14.9917 15.0333 15.0333 16.0365 16.0365 16.7493 16.7493 17.1549 17.1549 17.3923 17.3923 17.8236 17.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7451 0.7451 0.0000 0.0000 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 9.3198 ev ! total energy = -525.63783500 Ry Harris-Foulkes estimate = -525.63783500 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.84277390 Ry hartree contribution = 164.11973409 Ry xc contribution = -160.44302628 Ry ewald contribution = -351.47114793 Ry smearing contrib. (-TS) = -0.00062099 Ry convergence has been achieved in 11 iterations Writing output data file Al2CuO4.save init_run : 2.25s CPU 2.36s WALL ( 1 calls) electrons : 69.04s CPU 69.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.92s CPU 1.97s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 58.95s CPU 59.64s WALL ( 11 calls) sum_band : 8.79s CPU 8.88s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.26s CPU 1.29s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 437 calls) cegterg : 56.74s CPU 57.35s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.65s WALL ( 209 calls) addusdens : 0.72s CPU 0.73s WALL ( 11 calls) Called by *egterg: h_psi : 33.80s CPU 34.21s WALL ( 1004 calls) s_psi : 3.41s CPU 3.47s WALL ( 1004 calls) g_psi : 0.07s CPU 0.06s WALL ( 776 calls) cdiaghg : 15.55s CPU 15.76s WALL ( 985 calls) cegterg:over : 2.10s CPU 2.10s WALL ( 776 calls) cegterg:upda : 1.50s CPU 1.54s WALL ( 776 calls) cegterg:last : 0.56s CPU 0.55s WALL ( 209 calls) cdiaghg:chol : 0.95s CPU 0.94s WALL ( 985 calls) cdiaghg:inve : 0.59s CPU 0.68s WALL ( 985 calls) cdiaghg:para : 1.25s CPU 1.24s WALL ( 1970 calls) Called by h_psi: h_psi:vloc : 26.05s CPU 26.38s WALL ( 1004 calls) h_psi:vnl : 7.65s CPU 7.73s WALL ( 1004 calls) add_vuspsi : 4.06s CPU 4.04s WALL ( 1004 calls) General routines calbec : 4.85s CPU 4.98s WALL ( 1213 calls) fft : 0.16s CPU 0.14s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 28.42s CPU 28.86s WALL ( 273732 calls) interpolate : 0.04s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 9.81s CPU 9.97s WALL ( 274180 calls) PWSCF : 1m14.86s CPU 1m16.92s WALL This run was terminated on: 18:28:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=