Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:36:14 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 71 71 20 2436 2397 350 Max 72 72 21 2442 2416 352 Sum 2587 2587 721 87843 86547 12627 bravais-lattice index = 14 lattice parameter (alat) = 10.8209 a.u. unit-cell volume = 895.9212 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 80.0000 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)= 10.820856 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Cs 9.00 132.90550 Cs( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 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 =( -0.2500000 ) ( 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 =( 0.0000000 ) ( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 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: 87843 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 86547 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 618, 58) NL pseudopotentials 1.17 Mb ( 309, 248) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2441) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 618, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.44 Mb ( 248, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.91909, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 10.3 secs total energy = -218.21232029 Ry Harris-Foulkes estimate = -220.20531354 Ry estimated scf accuracy < 2.56351407 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 4.5 total cpu time spent up to now is 17.5 secs total energy = -218.55062074 Ry Harris-Foulkes estimate = -220.44551845 Ry estimated scf accuracy < 4.24923473 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 4.7 total cpu time spent up to now is 23.2 secs total energy = -219.25979390 Ry Harris-Foulkes estimate = -219.28369237 Ry estimated scf accuracy < 0.05932564 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 5.3 total cpu time spent up to now is 31.1 secs total energy = -219.46101347 Ry Harris-Foulkes estimate = -219.50054220 Ry estimated scf accuracy < 0.12745954 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.4 total cpu time spent up to now is 35.5 secs total energy = -219.44029099 Ry Harris-Foulkes estimate = -219.46496800 Ry estimated scf accuracy < 0.04633775 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 3.7 total cpu time spent up to now is 41.7 secs total energy = -219.46742515 Ry Harris-Foulkes estimate = -219.47335231 Ry estimated scf accuracy < 0.02483879 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-05, avg # of iterations = 1.1 total cpu time spent up to now is 46.0 secs total energy = -219.46315136 Ry Harris-Foulkes estimate = -219.46789871 Ry estimated scf accuracy < 0.01248492 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.3 total cpu time spent up to now is 51.9 secs total energy = -219.46704518 Ry Harris-Foulkes estimate = -219.46709397 Ry estimated scf accuracy < 0.00023911 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 6.1 total cpu time spent up to now is 57.7 secs total energy = -219.46703542 Ry Harris-Foulkes estimate = -219.46706650 Ry estimated scf accuracy < 0.00011398 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 3.1 total cpu time spent up to now is 63.1 secs total energy = -219.46704757 Ry Harris-Foulkes estimate = -219.46705390 Ry estimated scf accuracy < 0.00001274 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 4.2 total cpu time spent up to now is 69.8 secs total energy = -219.46705484 Ry Harris-Foulkes estimate = -219.46705517 Ry estimated scf accuracy < 0.00000138 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 4.2 total cpu time spent up to now is 75.1 secs total energy = -219.46705500 Ry Harris-Foulkes estimate = -219.46705512 Ry estimated scf accuracy < 0.00000073 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.1 total cpu time spent up to now is 80.4 secs total energy = -219.46705505 Ry Harris-Foulkes estimate = -219.46705511 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 3.9 total cpu time spent up to now is 85.7 secs total energy = -219.46705507 Ry Harris-Foulkes estimate = -219.46705508 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 4.8 total cpu time spent up to now is 93.5 secs total energy = -219.46705509 Ry Harris-Foulkes estimate = -219.46705509 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 1.0 total cpu time spent up to now is 97.8 secs total energy = -219.46705509 Ry Harris-Foulkes estimate = -219.46705509 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 1.0 total cpu time spent up to now is 102.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10849 PWs) bands (ev): -13.0234 -13.0234 -12.1110 -12.1110 -10.5059 -10.5059 -9.5557 -9.5557 -9.5522 -9.5522 -9.5522 -9.5522 -1.9060 -1.9060 -1.0365 -1.0365 -0.5643 -0.5643 -0.5643 -0.5643 0.2729 0.2729 0.2729 0.2729 0.3118 0.3118 3.1468 3.1468 3.3201 3.3201 3.3201 3.3201 4.2956 4.2956 4.2956 4.2956 5.4257 5.4257 5.5876 5.5876 5.5876 5.5876 6.5039 6.5039 6.5211 6.5211 6.5211 6.5211 11.3719 11.3719 12.3540 12.3540 12.3596 12.3596 12.3596 12.3596 13.3426 13.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 10867 PWs) bands (ev): -12.9513 -12.9513 -12.1743 -12.1743 -10.4811 -10.4811 -9.6442 -9.6442 -9.5564 -9.5564 -9.5541 -9.5541 -1.9195 -1.9195 -1.2345 -1.2345 -0.7085 -0.7085 -0.3093 -0.3093 0.4279 0.4279 0.4637 0.4637 0.6050 0.6050 3.0282 3.0282 3.2407 3.2407 3.3179 3.3179 4.4873 4.4873 4.5092 4.5092 5.0777 5.0777 5.4428 5.4428 5.5370 5.5370 6.2475 6.2475 6.2593 6.2593 6.5202 6.5202 11.9878 11.9878 12.3218 12.3218 12.3301 12.3301 12.9057 12.9057 13.5777 13.5805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 10807 PWs) bands (ev): -12.7980 -12.7980 -12.3105 -12.3105 -10.4309 -10.4309 -9.8037 -9.8037 -9.5594 -9.5594 -9.5570 -9.5570 -1.9274 -1.9274 -1.3116 -1.3116 -0.8835 -0.8835 0.0373 0.0373 0.3845 0.3845 0.7390 0.7390 1.1508 1.1508 2.7750 2.7750 3.2613 3.2613 3.2927 3.2927 4.5200 4.5200 4.9138 4.9138 4.9736 4.9736 5.2890 5.2890 5.3821 5.3821 5.8088 5.8088 5.8197 5.8197 6.5274 6.5274 11.9840 11.9840 12.5407 12.5408 12.5424 12.5424 13.1225 13.1226 13.2717 13.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 10867 PWs) bands (ev): -12.9513 -12.9513 -12.1743 -12.1743 -10.4811 -10.4811 -9.6442 -9.6442 -9.5564 -9.5564 -9.5541 -9.5541 -1.9195 -1.9195 -1.2345 -1.2345 -0.7085 -0.7085 -0.3093 -0.3093 0.4279 0.4279 0.4637 0.4637 0.6050 0.6050 3.0282 3.0282 3.2407 3.2407 3.3179 3.3179 4.4873 4.4873 4.5092 4.5092 5.0777 5.0777 5.4428 5.4428 5.5370 5.5370 6.2475 6.2475 6.2593 6.2593 6.5202 6.5202 11.9878 11.9878 12.3218 12.3218 12.3301 12.3301 12.9057 12.9057 13.5759 13.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 10858 PWs) bands (ev): -12.9261 -12.9261 -12.1964 -12.1964 -10.4649 -10.4649 -9.6766 -9.6766 -9.5605 -9.5605 -9.5587 -9.5587 -1.9167 -1.9167 -1.3239 -1.3239 -0.6440 -0.6440 -0.2992 -0.2992 0.5386 0.5386 0.5393 0.5393 0.6279 0.6279 2.9256 2.9256 3.2704 3.2704 3.3240 3.3240 4.4805 4.4805 4.6057 4.6057 5.0136 5.0136 5.3963 5.3963 5.4878 5.4878 6.2697 6.2697 6.3041 6.3041 6.3128 6.3128 11.7735 11.7735 12.2540 12.2540 12.8614 12.8614 12.8659 12.8659 13.4601 13.4601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 10808 PWs) bands (ev): -12.7898 -12.7898 -12.3169 -12.3169 -10.3995 -10.3995 -9.8462 -9.8462 -9.5635 -9.5635 -9.5557 -9.5557 -1.8913 -1.8913 -1.4482 -1.4482 -0.7202 -0.7202 -0.0814 -0.0814 0.5594 0.5594 0.7520 0.7520 1.1241 1.1241 2.6035 2.6035 3.3400 3.3400 3.3862 3.3862 4.5822 4.5822 4.8246 4.8246 4.8759 4.8759 5.2880 5.2880 5.3919 5.3919 5.8437 5.8437 5.9543 5.9543 6.3233 6.3233 11.7464 11.7464 12.2396 12.2396 12.8961 12.8961 13.2802 13.2803 13.3309 13.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 10819 PWs) bands (ev): -12.7127 -12.7127 -12.3865 -12.3865 -10.3678 -10.3678 -9.9261 -9.9261 -9.5615 -9.5615 -9.5499 -9.5499 -1.8776 -1.8776 -1.4305 -1.4305 -0.7874 -0.7874 0.1048 0.1048 0.3558 0.3558 0.8030 0.8030 1.4279 1.4279 2.4575 2.4575 3.3549 3.3549 3.4249 3.4249 4.4690 4.4690 5.0324 5.0324 5.0979 5.0979 5.2741 5.2741 5.3404 5.3404 5.5888 5.5888 5.7101 5.7101 6.3504 6.3504 11.7368 11.7368 12.4263 12.4263 12.4783 12.4783 12.8646 12.8646 13.3809 13.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 10847 PWs) bands (ev): -12.8468 -12.8468 -12.2659 -12.2659 -10.4362 -10.4362 -9.7765 -9.7765 -9.5568 -9.5568 -9.5541 -9.5541 -1.9052 -1.9052 -1.3664 -1.3664 -0.7745 -0.7745 -0.1165 -0.1165 0.5299 0.5299 0.6271 0.6271 0.9758 0.9758 2.7541 2.7541 3.3051 3.3051 3.3663 3.3663 4.6721 4.6721 4.7168 4.7168 4.7926 4.7926 5.3550 5.3550 5.4694 5.4694 5.8916 5.8916 6.0757 6.0757 6.4040 6.4040 12.0666 12.0666 12.2920 12.2920 12.5874 12.5874 13.2504 13.2504 13.3903 13.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 10807 PWs) bands (ev): -12.7980 -12.7980 -12.3105 -12.3105 -10.4309 -10.4309 -9.8037 -9.8037 -9.5594 -9.5594 -9.5570 -9.5570 -1.9274 -1.9274 -1.3116 -1.3116 -0.8835 -0.8835 0.0373 0.0373 0.3845 0.3845 0.7390 0.7390 1.1508 1.1508 2.7750 2.7750 3.2613 3.2613 3.2927 3.2927 4.5200 4.5200 4.9138 4.9138 4.9736 4.9736 5.2890 5.2890 5.3821 5.3821 5.8088 5.8088 5.8197 5.8197 6.5274 6.5274 11.9840 11.9840 12.5408 12.5408 12.5424 12.5424 13.1225 13.1226 13.2717 13.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 10808 PWs) bands (ev): -12.7898 -12.7898 -12.3169 -12.3169 -10.3995 -10.3995 -9.8462 -9.8462 -9.5635 -9.5635 -9.5557 -9.5557 -1.8913 -1.8913 -1.4482 -1.4482 -0.7202 -0.7202 -0.0814 -0.0814 0.5594 0.5594 0.7520 0.7520 1.1241 1.1241 2.6035 2.6035 3.3400 3.3400 3.3862 3.3862 4.5822 4.5822 4.8246 4.8246 4.8759 4.8759 5.2880 5.2880 5.3919 5.3919 5.8437 5.8437 5.9543 5.9543 6.3233 6.3233 11.7464 11.7464 12.2396 12.2396 12.8961 12.8961 13.2802 13.2802 13.3309 13.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 10794 PWs) bands (ev): -12.6859 -12.6859 -12.4124 -12.4124 -10.2983 -10.2983 -9.9868 -9.9868 -9.5701 -9.5701 -9.5694 -9.5694 -1.8320 -1.8320 -1.6276 -1.6276 -0.4909 -0.4909 -0.1902 -0.1902 0.8168 0.8168 0.8238 0.8238 1.3550 1.3550 2.2197 2.2197 3.4738 3.4738 3.4818 3.4818 4.5720 4.5720 4.8041 4.8041 4.9881 4.9881 5.1767 5.1767 5.2297 5.2297 5.6692 5.6692 6.0676 6.0676 6.0715 6.0715 11.5194 11.5194 12.5768 12.5768 12.5851 12.5851 12.5972 12.5972 13.8642 13.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 10784 PWs) bands (ev): -12.5857 -12.5857 -12.5068 -12.5068 -10.2230 -10.2230 -10.1032 -10.1032 -9.5685 -9.5685 -9.5562 -9.5562 -1.7951 -1.7951 -1.6236 -1.6236 -0.5521 -0.5521 -0.0988 -0.0988 0.5891 0.5891 0.8913 0.8913 1.7759 1.7759 1.9675 1.9675 3.4853 3.4853 3.4955 3.4955 4.6043 4.6043 4.8253 4.8253 5.1337 5.1337 5.2469 5.2469 5.3354 5.3354 5.4305 5.4305 5.7890 5.7890 6.1183 6.1183 11.5858 11.5858 12.1562 12.1562 12.4687 12.4687 12.9369 12.9369 13.5736 13.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 10819 PWs) bands (ev): -12.7127 -12.7127 -12.3865 -12.3865 -10.3678 -10.3678 -9.9261 -9.9261 -9.5615 -9.5615 -9.5499 -9.5499 -1.8776 -1.8776 -1.4305 -1.4305 -0.7874 -0.7874 0.1048 0.1048 0.3558 0.3558 0.8030 0.8030 1.4279 1.4279 2.4575 2.4575 3.3549 3.3549 3.4249 3.4249 4.4690 4.4690 5.0324 5.0324 5.0979 5.0979 5.2741 5.2741 5.3404 5.3404 5.5888 5.5888 5.7101 5.7101 6.3504 6.3504 11.7368 11.7368 12.4263 12.4263 12.4783 12.4783 12.8646 12.8646 13.3809 13.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 10808 PWs) bands (ev): -12.7898 -12.7898 -12.3169 -12.3169 -10.3995 -10.3995 -9.8462 -9.8462 -9.5635 -9.5635 -9.5557 -9.5557 -1.8913 -1.8913 -1.4482 -1.4482 -0.7202 -0.7202 -0.0814 -0.0814 0.5594 0.5594 0.7520 0.7520 1.1241 1.1241 2.6035 2.6035 3.3400 3.3400 3.3862 3.3862 4.5822 4.5822 4.8246 4.8246 4.8759 4.8759 5.2880 5.2880 5.3919 5.3919 5.8437 5.8437 5.9543 5.9543 6.3233 6.3233 11.7464 11.7464 12.2396 12.2396 12.8961 12.8961 13.2802 13.2802 13.3309 13.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10847 PWs) bands (ev): -12.8468 -12.8468 -12.2659 -12.2659 -10.4362 -10.4362 -9.7765 -9.7765 -9.5568 -9.5568 -9.5541 -9.5541 -1.9052 -1.9052 -1.3664 -1.3664 -0.7745 -0.7745 -0.1165 -0.1165 0.5299 0.5299 0.6271 0.6271 0.9758 0.9758 2.7541 2.7541 3.3051 3.3051 3.3663 3.3663 4.6721 4.6721 4.7168 4.7168 4.7926 4.7926 5.3550 5.3550 5.4694 5.4694 5.8916 5.8916 6.0757 6.0757 6.4040 6.4040 12.0666 12.0666 12.2920 12.2920 12.5874 12.5874 13.2504 13.2504 13.3903 13.3905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 10826 PWs) bands (ev): -12.6552 -12.6552 -12.4394 -12.4394 -10.2948 -10.2948 -10.0254 -10.0254 -9.5601 -9.5601 -9.5538 -9.5538 -1.8220 -1.8220 -1.5488 -1.5488 -0.6588 -0.6588 -0.0139 -0.0139 0.4907 0.4907 0.8497 0.8497 1.5733 1.5733 2.2470 2.2470 3.4057 3.4057 3.4744 3.4744 4.5677 4.5677 4.8991 4.8991 5.1233 5.1233 5.2683 5.2683 5.3166 5.3166 5.5428 5.5428 5.8299 5.8299 6.1053 6.1053 11.7670 11.7670 11.8279 11.8279 12.6750 12.6750 13.3217 13.3217 13.4449 13.4449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 10819 PWs) bands (ev): -12.7127 -12.7127 -12.3865 -12.3865 -10.3678 -10.3678 -9.9261 -9.9261 -9.5615 -9.5615 -9.5499 -9.5499 -1.8776 -1.8776 -1.4305 -1.4305 -0.7874 -0.7874 0.1048 0.1048 0.3558 0.3558 0.8030 0.8030 1.4279 1.4279 2.4575 2.4575 3.3549 3.3549 3.4249 3.4249 4.4690 4.4690 5.0324 5.0324 5.0979 5.0979 5.2741 5.2741 5.3404 5.3404 5.5888 5.5888 5.7101 5.7101 6.3504 6.3504 11.7368 11.7368 12.4263 12.4263 12.4783 12.4783 12.8646 12.8646 13.3809 13.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 10826 PWs) bands (ev): -12.6552 -12.6552 -12.4394 -12.4394 -10.2948 -10.2948 -10.0254 -10.0254 -9.5601 -9.5601 -9.5538 -9.5538 -1.8220 -1.8220 -1.5488 -1.5488 -0.6588 -0.6588 -0.0139 -0.0139 0.4907 0.4907 0.8497 0.8497 1.5733 1.5733 2.2470 2.2470 3.4057 3.4057 3.4744 3.4744 4.5677 4.5677 4.8991 4.8991 5.1233 5.1233 5.2683 5.2683 5.3166 5.3166 5.5428 5.5428 5.8299 5.8299 6.1053 6.1053 11.7670 11.7670 11.8279 11.8279 12.6750 12.6750 13.3217 13.3217 13.4449 13.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 10784 PWs) bands (ev): -12.5857 -12.5857 -12.5068 -12.5068 -10.2230 -10.2230 -10.1032 -10.1032 -9.5685 -9.5685 -9.5562 -9.5562 -1.7951 -1.7951 -1.6236 -1.6236 -0.5521 -0.5521 -0.0988 -0.0988 0.5891 0.5891 0.8913 0.8913 1.7759 1.7759 1.9675 1.9675 3.4853 3.4853 3.4955 3.4955 4.6043 4.6043 4.8253 4.8253 5.1337 5.1337 5.2469 5.2469 5.3354 5.3354 5.4305 5.4305 5.7890 5.7890 6.1183 6.1183 11.5858 11.5858 12.1562 12.1562 12.4687 12.4687 12.9369 12.9369 13.5736 13.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1559 ev ! total energy = -219.46705509 Ry Harris-Foulkes estimate = -219.46705509 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.28239210 Ry hartree contribution = 52.56878739 Ry xc contribution = -48.52094925 Ry ewald contribution = -175.23250112 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CsAlO2.save init_run : 2.07s CPU 2.18s WALL ( 1 calls) electrons : 97.46s CPU 98.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 81.43s CPU 82.19s WALL ( 17 calls) sum_band : 11.86s CPU 11.93s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.09s WALL ( 18 calls) newd : 4.08s CPU 4.11s WALL ( 18 calls) mix_rho : 0.12s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.53s WALL ( 665 calls) cegterg : 72.43s CPU 73.06s WALL ( 323 calls) Called by sum_band: sum_band:bec : 0.99s CPU 0.95s WALL ( 323 calls) addusdens : 0.62s CPU 0.62s WALL ( 17 calls) Called by *egterg: h_psi : 52.53s CPU 52.99s WALL ( 1523 calls) s_psi : 2.84s CPU 2.84s WALL ( 1523 calls) g_psi : 0.16s CPU 0.12s WALL ( 1181 calls) cdiaghg : 10.32s CPU 10.44s WALL ( 1504 calls) cegterg:over : 2.47s CPU 2.52s WALL ( 1181 calls) cegterg:upda : 2.64s CPU 2.62s WALL ( 1181 calls) cegterg:last : 0.70s CPU 0.70s WALL ( 324 calls) cdiaghg:chol : 0.64s CPU 0.63s WALL ( 1504 calls) cdiaghg:inve : 0.43s CPU 0.39s WALL ( 1504 calls) cdiaghg:para : 0.58s CPU 0.65s WALL ( 3008 calls) Called by h_psi: h_psi:vloc : 43.90s CPU 44.29s WALL ( 1523 calls) h_psi:vnl : 8.44s CPU 8.54s WALL ( 1523 calls) add_vuspsi : 4.87s CPU 4.92s WALL ( 1523 calls) General routines calbec : 4.78s CPU 4.89s WALL ( 1846 calls) fft : 0.18s CPU 0.20s WALL ( 542 calls) ffts : 0.06s CPU 0.05s WALL ( 140 calls) fftw : 49.24s CPU 49.79s WALL ( 242992 calls) interpolate : 0.10s CPU 0.11s WALL ( 140 calls) Parallel routines fft_scatter : 15.30s CPU 15.62s WALL ( 243674 calls) PWSCF : 1m42.62s CPU 1m46.25s WALL This run was terminated on: 18:38: 0 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=