Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:24:45 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 89 89 24 3333 3333 475 Max 90 90 25 3337 3337 477 Sum 3217 3217 871 120021 120021 17153 bravais-lattice index = 14 lattice parameter (alat) = 12.0555 a.u. unit-cell volume = 1238.9249 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.055540 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 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 Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 120021 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 842, 88) NL pseudopotentials 1.55 Mb ( 421, 242) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3334) G-vector shells 0.01 Mb ( 690) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.52 Mb ( 842, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.65 Mb ( 242, 2, 88) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.92221, renormalised to 74.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 101.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 15.0 secs total energy = -540.65818651 Ry Harris-Foulkes estimate = -544.06517804 Ry estimated scf accuracy < 4.05003012 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 4.9 total cpu time spent up to now is 27.9 secs total energy = -537.73873501 Ry Harris-Foulkes estimate = -549.41170055 Ry estimated scf accuracy < 41.02725444 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-03, avg # of iterations = 3.1 total cpu time spent up to now is 37.5 secs total energy = -543.14083979 Ry Harris-Foulkes estimate = -543.25927216 Ry estimated scf accuracy < 0.48751188 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.4 total cpu time spent up to now is 45.3 secs total energy = -543.12343562 Ry Harris-Foulkes estimate = -543.17256523 Ry estimated scf accuracy < 0.14776804 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.9 total cpu time spent up to now is 53.8 secs total energy = -543.14305690 Ry Harris-Foulkes estimate = -543.14452496 Ry estimated scf accuracy < 0.00442018 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-06, avg # of iterations = 8.3 total cpu time spent up to now is 65.7 secs total energy = -543.14326546 Ry Harris-Foulkes estimate = -543.14631385 Ry estimated scf accuracy < 0.02807278 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-06, avg # of iterations = 1.0 total cpu time spent up to now is 72.9 secs total energy = -543.14437388 Ry Harris-Foulkes estimate = -543.14437913 Ry estimated scf accuracy < 0.00010327 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 3.1 total cpu time spent up to now is 82.0 secs total energy = -543.14439508 Ry Harris-Foulkes estimate = -543.14439469 Ry estimated scf accuracy < 0.00000212 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 3.9 total cpu time spent up to now is 93.9 secs total energy = -543.14439610 Ry Harris-Foulkes estimate = -543.14439614 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 1.8 total cpu time spent up to now is 101.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15065 PWs) bands (ev): -67.7863 -67.7863 -39.9792 -39.9792 -39.0189 -39.0189 -39.0189 -39.0189 -19.5233 -19.5233 -18.8942 -18.8942 -18.8942 -18.8942 -18.5989 -18.5989 -18.5701 -18.5701 -18.5701 -18.5701 -14.8827 -14.8827 -14.8353 -14.8353 -4.1614 -4.1614 -3.6834 -3.6834 -3.2204 -3.2204 -3.2204 -3.2204 -2.4169 -2.4169 -2.4169 -2.4169 -2.1425 -2.1425 -2.1425 -2.1425 -1.7949 -1.7949 -1.4131 -1.4131 -0.9223 -0.9223 -0.9223 -0.9223 -0.7153 -0.7153 -0.5135 -0.5135 -0.5135 -0.5135 0.2512 0.2512 0.2512 0.2512 0.2800 0.2800 0.4887 0.4887 0.6300 0.6300 0.6300 0.6300 1.0110 1.0110 1.0433 1.0433 1.0433 1.0433 5.5490 5.5490 5.5490 5.5490 5.5843 5.5843 8.6237 8.6237 8.7880 8.7880 8.7880 8.7880 9.7295 9.7295 9.7296 9.7296 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 0.0739 0.0739 0.0738 0.0738 0.0059 0.0059 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 ( 14965 PWs) bands (ev): -67.7838 -67.7838 -39.9789 -39.9789 -39.0185 -39.0185 -39.0184 -39.0184 -19.5162 -19.5162 -18.8952 -18.8952 -18.8952 -18.8952 -18.6009 -18.6009 -18.5736 -18.5736 -18.5693 -18.5693 -14.8822 -14.8822 -14.8452 -14.8452 -4.0735 -4.0735 -3.6943 -3.6943 -3.1362 -3.1362 -3.0387 -3.0387 -2.4567 -2.4567 -2.4140 -2.4140 -2.1339 -2.1339 -2.1126 -2.1126 -1.7492 -1.7492 -1.4729 -1.4729 -1.1377 -1.1377 -1.0214 -1.0214 -0.7539 -0.7539 -0.5981 -0.5981 -0.5530 -0.5530 0.2555 0.2555 0.2584 0.2584 0.2818 0.2818 0.4893 0.4893 0.5673 0.5673 0.6392 0.6392 1.0030 1.0030 1.0336 1.0336 1.0433 1.0433 5.5360 5.5360 5.5477 5.5477 5.5837 5.5837 8.7994 8.7994 8.8010 8.8010 8.9975 8.9975 9.9383 9.9383 9.9445 9.9445 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 0.1720 0.1720 0.0804 0.0804 0.0062 0.0062 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 ( 14968 PWs) bands (ev): -67.7840 -67.7840 -39.9789 -39.9789 -39.0186 -39.0186 -39.0185 -39.0185 -19.5045 -19.5045 -18.8967 -18.8967 -18.8967 -18.8967 -18.6062 -18.6062 -18.5776 -18.5776 -18.5680 -18.5680 -14.8782 -14.8782 -14.8643 -14.8643 -3.8966 -3.8966 -3.7299 -3.7299 -2.9658 -2.9658 -2.5949 -2.5949 -2.5017 -2.5017 -2.3926 -2.3926 -2.1484 -2.1484 -2.1369 -2.1369 -1.8069 -1.8069 -1.6505 -1.6505 -1.3702 -1.3702 -1.1373 -1.1373 -0.9156 -0.9156 -0.7057 -0.7057 -0.6389 -0.6389 0.2460 0.2460 0.2488 0.2488 0.2898 0.2898 0.4229 0.4229 0.5713 0.5713 0.6843 0.6843 0.9850 0.9850 1.0149 1.0149 1.0305 1.0305 5.5037 5.5037 5.5359 5.5359 5.5748 5.5748 8.7877 8.7877 8.7895 8.7895 9.6522 9.6522 10.5846 10.5846 10.6082 10.6082 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 0.6903 0.6903 0.1730 0.1730 0.0119 0.0119 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 ( 14965 PWs) bands (ev): -67.7838 -67.7838 -39.9789 -39.9789 -39.0185 -39.0185 -39.0185 -39.0185 -19.5162 -19.5162 -18.8952 -18.8952 -18.8952 -18.8952 -18.6009 -18.6009 -18.5736 -18.5736 -18.5693 -18.5693 -14.8822 -14.8822 -14.8452 -14.8452 -4.0735 -4.0735 -3.6943 -3.6943 -3.1362 -3.1362 -3.0387 -3.0387 -2.4567 -2.4567 -2.4140 -2.4140 -2.1339 -2.1339 -2.1126 -2.1126 -1.7492 -1.7492 -1.4730 -1.4730 -1.1377 -1.1377 -1.0214 -1.0214 -0.7539 -0.7539 -0.5981 -0.5981 -0.5530 -0.5530 0.2555 0.2555 0.2584 0.2584 0.2818 0.2818 0.4893 0.4893 0.5673 0.5673 0.6392 0.6392 1.0030 1.0030 1.0336 1.0336 1.0433 1.0433 5.5359 5.5359 5.5477 5.5477 5.5837 5.5837 8.7994 8.7994 8.8010 8.8010 8.9975 8.9975 9.9383 9.9383 9.9445 9.9445 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 0.1721 0.1721 0.0804 0.0804 0.0062 0.0062 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 ( 14964 PWs) bands (ev): -67.7838 -67.7838 -39.9789 -39.9789 -39.0185 -39.0185 -39.0185 -39.0185 -19.5138 -19.5138 -18.8972 -18.8972 -18.8937 -18.8937 -18.6011 -18.6011 -18.5732 -18.5732 -18.5711 -18.5711 -14.8824 -14.8824 -14.8480 -14.8480 -4.0462 -4.0462 -3.6962 -3.6962 -3.0761 -3.0761 -3.0087 -3.0087 -2.4846 -2.4846 -2.4022 -2.4022 -2.1396 -2.1396 -2.0868 -2.0868 -1.7307 -1.7307 -1.4865 -1.4865 -1.1639 -1.1639 -1.1066 -1.1066 -0.7548 -0.7548 -0.6061 -0.6061 -0.5948 -0.5948 0.2265 0.2265 0.2742 0.2742 0.2916 0.2916 0.4574 0.4574 0.6027 0.6027 0.6172 0.6172 0.9998 0.9998 1.0369 1.0369 1.0374 1.0374 5.5203 5.5203 5.5507 5.5507 5.5863 5.5863 8.6731 8.6731 8.8597 8.8597 9.0888 9.0888 9.8355 9.8355 10.2282 10.2283 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 0.3960 0.3960 0.0658 0.0658 0.0051 0.0051 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 ( 14968 PWs) bands (ev): -67.7839 -67.7839 -39.9789 -39.9789 -39.0186 -39.0186 -39.0185 -39.0185 -19.5036 -19.5036 -18.8992 -18.8992 -18.8946 -18.8946 -18.6043 -18.6043 -18.5772 -18.5772 -18.5708 -18.5708 -14.8807 -14.8807 -14.8629 -14.8629 -3.9032 -3.9032 -3.7134 -3.7134 -2.9149 -2.9149 -2.6642 -2.6642 -2.5160 -2.5160 -2.4119 -2.4119 -2.1447 -2.1447 -2.0834 -2.0834 -1.7004 -1.7004 -1.5970 -1.5970 -1.4376 -1.4376 -1.2555 -1.2555 -0.8491 -0.8491 -0.7332 -0.7332 -0.6660 -0.6660 0.2183 0.2183 0.2705 0.2705 0.2945 0.2945 0.4348 0.4348 0.5763 0.5763 0.6437 0.6437 0.9842 0.9842 1.0211 1.0211 1.0298 1.0298 5.4943 5.4943 5.5373 5.5373 5.5787 5.5787 8.5758 8.5758 8.8672 8.8672 9.6801 9.6801 10.1446 10.1446 10.4144 10.4144 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 0.8164 0.8164 0.1584 0.1584 0.0089 0.0089 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 ( 14974 PWs) bands (ev): -67.7842 -67.7842 -39.9789 -39.9789 -39.0186 -39.0186 -39.0185 -39.0185 -19.4997 -19.4997 -18.8983 -18.8983 -18.8965 -18.8965 -18.6059 -18.6059 -18.5788 -18.5788 -18.5703 -18.5703 -14.8762 -14.8762 -14.8724 -14.8724 -3.8216 -3.8216 -3.7395 -3.7395 -2.8369 -2.8369 -2.5549 -2.5549 -2.4538 -2.4538 -2.3318 -2.3318 -2.1466 -2.1466 -2.1217 -2.1217 -1.8859 -1.8859 -1.6467 -1.6467 -1.4729 -1.4729 -1.2996 -1.2996 -0.9174 -0.9174 -0.7544 -0.7544 -0.7008 -0.7008 0.2501 0.2501 0.2676 0.2676 0.2896 0.2896 0.4496 0.4496 0.5430 0.5430 0.6448 0.6448 0.9785 0.9785 1.0128 1.0128 1.0255 1.0255 5.4968 5.4968 5.5233 5.5233 5.5701 5.5701 8.6222 8.6222 8.8075 8.8075 10.0068 10.0068 10.4402 10.4402 10.8103 10.8103 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 0.7869 0.7869 0.3445 0.3445 0.0166 0.0166 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 ( 14969 PWs) bands (ev): -67.7840 -67.7840 -39.9789 -39.9789 -39.0186 -39.0186 -39.0184 -39.0184 -19.5075 -19.5075 -18.8969 -18.8969 -18.8958 -18.8958 -18.6033 -18.6033 -18.5767 -18.5767 -18.5697 -18.5697 -14.8811 -14.8811 -14.8576 -14.8576 -3.9569 -3.9569 -3.7074 -3.7074 -2.9959 -2.9959 -2.7905 -2.7905 -2.4874 -2.4874 -2.4188 -2.4188 -2.1447 -2.1447 -2.0932 -2.0932 -1.7035 -1.7035 -1.5316 -1.5316 -1.3842 -1.3842 -1.1758 -1.1758 -0.8190 -0.8190 -0.7003 -0.7003 -0.6163 -0.6163 0.2417 0.2417 0.2654 0.2654 0.2940 0.2940 0.4841 0.4841 0.5507 0.5507 0.6233 0.6233 0.9918 0.9918 1.0232 1.0232 1.0359 1.0359 5.5171 5.5171 5.5343 5.5343 5.5753 5.5753 8.7486 8.7486 8.7729 8.7729 9.4624 9.4624 10.1445 10.1445 10.4999 10.5001 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 0.4533 0.4533 0.1901 0.1901 0.0114 0.0114 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 ( 14968 PWs) bands (ev): -67.7840 -67.7840 -39.9789 -39.9789 -39.0186 -39.0186 -39.0184 -39.0184 -19.5045 -19.5045 -18.8967 -18.8967 -18.8967 -18.8967 -18.6062 -18.6062 -18.5776 -18.5776 -18.5680 -18.5680 -14.8782 -14.8782 -14.8643 -14.8643 -3.8966 -3.8966 -3.7299 -3.7299 -2.9658 -2.9658 -2.5949 -2.5949 -2.5017 -2.5017 -2.3926 -2.3926 -2.1484 -2.1484 -2.1369 -2.1369 -1.8069 -1.8069 -1.6505 -1.6505 -1.3702 -1.3702 -1.1373 -1.1373 -0.9156 -0.9156 -0.7057 -0.7057 -0.6389 -0.6389 0.2460 0.2460 0.2488 0.2488 0.2898 0.2898 0.4229 0.4229 0.5713 0.5713 0.6843 0.6843 0.9850 0.9850 1.0149 1.0149 1.0305 1.0305 5.5037 5.5037 5.5359 5.5359 5.5748 5.5748 8.7877 8.7877 8.7895 8.7895 9.6522 9.6522 10.5846 10.5846 10.6082 10.6082 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 0.6905 0.6905 0.1729 0.1729 0.0118 0.0118 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 ( 14968 PWs) bands (ev): -67.7839 -67.7839 -39.9789 -39.9789 -39.0186 -39.0186 -39.0185 -39.0185 -19.5036 -19.5036 -18.8992 -18.8992 -18.8946 -18.8946 -18.6043 -18.6043 -18.5772 -18.5772 -18.5708 -18.5708 -14.8807 -14.8807 -14.8629 -14.8629 -3.9032 -3.9032 -3.7134 -3.7134 -2.9149 -2.9149 -2.6642 -2.6642 -2.5160 -2.5160 -2.4119 -2.4119 -2.1447 -2.1447 -2.0834 -2.0834 -1.7004 -1.7004 -1.5970 -1.5970 -1.4376 -1.4376 -1.2555 -1.2555 -0.8491 -0.8491 -0.7332 -0.7332 -0.6660 -0.6660 0.2183 0.2183 0.2705 0.2705 0.2945 0.2945 0.4348 0.4348 0.5763 0.5763 0.6437 0.6437 0.9842 0.9842 1.0211 1.0211 1.0298 1.0298 5.4943 5.4943 5.5373 5.5373 5.5787 5.5787 8.5758 8.5758 8.8672 8.8672 9.6801 9.6801 10.1446 10.1447 10.4144 10.4144 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 0.8165 0.8165 0.1583 0.1583 0.0089 0.0089 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 ( 14952 PWs) bands (ev): -67.7835 -67.7835 -39.9788 -39.9788 -39.0185 -39.0185 -39.0184 -39.0184 -19.4982 -19.4982 -18.9022 -18.9022 -18.8930 -18.8930 -18.6051 -18.6051 -18.5780 -18.5780 -18.5728 -18.5728 -14.8820 -14.8820 -14.8685 -14.8685 -3.8379 -3.8379 -3.7114 -3.7114 -2.7616 -2.7616 -2.5698 -2.5698 -2.5291 -2.5291 -2.3675 -2.3675 -2.1371 -2.1371 -2.0562 -2.0562 -1.7378 -1.7378 -1.6546 -1.6546 -1.5099 -1.5099 -1.3704 -1.3704 -0.8273 -0.8273 -0.8012 -0.8012 -0.7864 -0.7864 0.1772 0.1772 0.2799 0.2799 0.3048 0.3048 0.3278 0.3278 0.6301 0.6301 0.6763 0.6763 0.9704 0.9704 1.0118 1.0118 1.0300 1.0300 5.4562 5.4562 5.5443 5.5443 5.5870 5.5870 8.3486 8.3486 8.9412 8.9412 9.8638 9.8638 10.0486 10.0486 10.3438 10.3438 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 0.9865 0.9865 0.1012 0.1012 0.0049 0.0049 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 ( 14953 PWs) bands (ev): -67.7836 -67.7836 -39.9788 -39.9788 -39.0185 -39.0185 -39.0184 -39.0184 -19.4958 -19.4958 -18.9017 -18.9017 -18.8942 -18.8942 -18.6055 -18.6055 -18.5788 -18.5788 -18.5733 -18.5733 -14.8798 -14.8798 -14.8738 -14.8738 -3.7884 -3.7884 -3.7209 -3.7209 -2.6775 -2.6775 -2.5913 -2.5913 -2.5015 -2.5015 -2.2032 -2.2032 -2.1238 -2.1238 -2.0672 -2.0672 -1.9101 -1.9101 -1.6682 -1.6682 -1.5856 -1.5856 -1.4075 -1.4075 -0.8598 -0.8598 -0.8207 -0.8207 -0.8010 -0.8010 0.2025 0.2025 0.2824 0.2824 0.3031 0.3031 0.3727 0.3727 0.5918 0.5918 0.6570 0.6570 0.9678 0.9678 1.0076 1.0076 1.0269 1.0269 5.4607 5.4607 5.5339 5.5339 5.5798 5.5798 8.3807 8.3807 8.9026 8.9026 10.2784 10.2784 10.3550 10.3551 10.4878 10.4887 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 0.9813 0.9813 0.1946 0.1946 0.0082 0.0082 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 ( 14974 PWs) bands (ev): -67.7842 -67.7842 -39.9789 -39.9789 -39.0186 -39.0186 -39.0185 -39.0185 -19.4997 -19.4997 -18.8983 -18.8983 -18.8965 -18.8965 -18.6059 -18.6059 -18.5788 -18.5788 -18.5703 -18.5703 -14.8762 -14.8762 -14.8724 -14.8724 -3.8216 -3.8216 -3.7395 -3.7395 -2.8369 -2.8369 -2.5549 -2.5549 -2.4538 -2.4538 -2.3318 -2.3318 -2.1466 -2.1466 -2.1217 -2.1217 -1.8859 -1.8859 -1.6467 -1.6467 -1.4729 -1.4729 -1.2996 -1.2996 -0.9174 -0.9174 -0.7544 -0.7544 -0.7008 -0.7008 0.2501 0.2501 0.2676 0.2676 0.2896 0.2896 0.4496 0.4496 0.5430 0.5430 0.6448 0.6448 0.9785 0.9785 1.0128 1.0128 1.0255 1.0255 5.4968 5.4968 5.5233 5.5233 5.5701 5.5701 8.6222 8.6222 8.8075 8.8075 10.0068 10.0068 10.4402 10.4402 10.8103 10.8103 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 0.7870 0.7870 0.3443 0.3443 0.0166 0.0166 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 ( 14968 PWs) bands (ev): -67.7839 -67.7839 -39.9789 -39.9789 -39.0186 -39.0186 -39.0185 -39.0185 -19.5036 -19.5036 -18.8992 -18.8992 -18.8946 -18.8946 -18.6043 -18.6043 -18.5772 -18.5772 -18.5708 -18.5708 -14.8807 -14.8807 -14.8629 -14.8629 -3.9032 -3.9032 -3.7134 -3.7134 -2.9149 -2.9149 -2.6642 -2.6642 -2.5160 -2.5160 -2.4119 -2.4119 -2.1447 -2.1447 -2.0834 -2.0834 -1.7004 -1.7004 -1.5970 -1.5970 -1.4376 -1.4376 -1.2555 -1.2555 -0.8491 -0.8491 -0.7332 -0.7332 -0.6660 -0.6660 0.2183 0.2183 0.2705 0.2705 0.2945 0.2945 0.4348 0.4348 0.5763 0.5763 0.6437 0.6437 0.9842 0.9842 1.0211 1.0211 1.0298 1.0298 5.4943 5.4943 5.5373 5.5373 5.5787 5.5787 8.5758 8.5758 8.8672 8.8672 9.6801 9.6801 10.1446 10.1446 10.4144 10.4144 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 0.8165 0.8165 0.1584 0.1584 0.0089 0.0089 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 ( 14969 PWs) bands (ev): -67.7840 -67.7840 -39.9789 -39.9789 -39.0186 -39.0186 -39.0184 -39.0184 -19.5075 -19.5075 -18.8969 -18.8969 -18.8958 -18.8958 -18.6033 -18.6033 -18.5767 -18.5767 -18.5697 -18.5697 -14.8811 -14.8811 -14.8576 -14.8576 -3.9569 -3.9569 -3.7074 -3.7074 -2.9959 -2.9959 -2.7905 -2.7905 -2.4874 -2.4874 -2.4188 -2.4188 -2.1447 -2.1447 -2.0932 -2.0932 -1.7035 -1.7035 -1.5316 -1.5316 -1.3842 -1.3842 -1.1758 -1.1758 -0.8190 -0.8190 -0.7003 -0.7003 -0.6163 -0.6163 0.2417 0.2417 0.2654 0.2654 0.2940 0.2940 0.4841 0.4841 0.5507 0.5507 0.6233 0.6233 0.9918 0.9918 1.0232 1.0232 1.0359 1.0359 5.5171 5.5171 5.5343 5.5343 5.5753 5.5753 8.7486 8.7486 8.7729 8.7729 9.4624 9.4624 10.1445 10.1445 10.5000 10.5001 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 0.4535 0.4535 0.1900 0.1900 0.0114 0.0114 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 ( 14992 PWs) bands (ev): -67.7846 -67.7846 -39.9790 -39.9790 -39.0186 -39.0186 -39.0186 -39.0186 -19.4973 -19.4973 -18.9003 -18.9003 -18.8953 -18.8953 -18.6052 -18.6052 -18.5784 -18.5784 -18.5730 -18.5730 -14.8789 -14.8789 -14.8728 -14.8728 -3.8053 -3.8053 -3.7226 -3.7226 -2.7430 -2.7430 -2.5643 -2.5643 -2.4956 -2.4956 -2.2985 -2.2985 -2.1330 -2.1330 -2.0962 -2.0962 -1.7884 -1.7884 -1.6391 -1.6391 -1.5945 -1.5945 -1.4100 -1.4100 -0.8651 -0.8651 -0.8088 -0.8088 -0.7516 -0.7516 0.2264 0.2264 0.2639 0.2639 0.3071 0.3071 0.4459 0.4459 0.5560 0.5560 0.6250 0.6250 0.9723 0.9723 1.0149 1.0149 1.0228 1.0228 5.4814 5.4814 5.5173 5.5173 5.5736 5.5736 8.4779 8.4779 8.8541 8.8541 10.0978 10.0978 10.3830 10.3830 10.5482 10.5482 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 0.9195 0.9195 0.4504 0.4504 0.0129 0.0129 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 ( 14974 PWs) bands (ev): -67.7842 -67.7842 -39.9789 -39.9789 -39.0186 -39.0186 -39.0185 -39.0185 -19.4997 -19.4997 -18.8983 -18.8983 -18.8965 -18.8965 -18.6059 -18.6059 -18.5788 -18.5788 -18.5703 -18.5703 -14.8762 -14.8762 -14.8724 -14.8724 -3.8216 -3.8216 -3.7395 -3.7395 -2.8369 -2.8369 -2.5549 -2.5549 -2.4538 -2.4538 -2.3318 -2.3318 -2.1466 -2.1466 -2.1217 -2.1217 -1.8859 -1.8859 -1.6467 -1.6467 -1.4729 -1.4729 -1.2996 -1.2996 -0.9174 -0.9174 -0.7544 -0.7544 -0.7008 -0.7008 0.2501 0.2501 0.2676 0.2676 0.2896 0.2896 0.4496 0.4496 0.5430 0.5430 0.6448 0.6448 0.9785 0.9785 1.0128 1.0128 1.0255 1.0255 5.4968 5.4968 5.5233 5.5233 5.5701 5.5701 8.6222 8.6222 8.8075 8.8075 10.0068 10.0068 10.4402 10.4402 10.8103 10.8103 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 0.7870 0.7870 0.3444 0.3444 0.0166 0.0166 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 ( 14992 PWs) bands (ev): -67.7846 -67.7846 -39.9790 -39.9790 -39.0186 -39.0186 -39.0186 -39.0186 -19.4973 -19.4973 -18.9003 -18.9003 -18.8953 -18.8953 -18.6052 -18.6052 -18.5784 -18.5784 -18.5730 -18.5730 -14.8789 -14.8789 -14.8728 -14.8728 -3.8053 -3.8053 -3.7226 -3.7226 -2.7430 -2.7430 -2.5643 -2.5643 -2.4956 -2.4956 -2.2985 -2.2985 -2.1330 -2.1330 -2.0962 -2.0962 -1.7884 -1.7884 -1.6391 -1.6391 -1.5945 -1.5945 -1.4100 -1.4100 -0.8651 -0.8651 -0.8088 -0.8088 -0.7516 -0.7516 0.2264 0.2264 0.2639 0.2639 0.3071 0.3071 0.4459 0.4459 0.5560 0.5560 0.6250 0.6250 0.9723 0.9723 1.0149 1.0149 1.0228 1.0228 5.4814 5.4814 5.5173 5.5173 5.5736 5.5736 8.4779 8.4779 8.8541 8.8541 10.0978 10.0978 10.3830 10.3830 10.5482 10.5482 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 0.9196 0.9196 0.4504 0.4504 0.0129 0.0129 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 ( 14953 PWs) bands (ev): -67.7836 -67.7836 -39.9788 -39.9788 -39.0185 -39.0185 -39.0184 -39.0184 -19.4958 -19.4958 -18.9017 -18.9017 -18.8942 -18.8942 -18.6055 -18.6055 -18.5788 -18.5788 -18.5733 -18.5733 -14.8798 -14.8798 -14.8738 -14.8738 -3.7884 -3.7884 -3.7209 -3.7209 -2.6775 -2.6775 -2.5913 -2.5913 -2.5015 -2.5015 -2.2032 -2.2032 -2.1238 -2.1238 -2.0672 -2.0672 -1.9101 -1.9101 -1.6682 -1.6682 -1.5856 -1.5856 -1.4075 -1.4075 -0.8598 -0.8598 -0.8207 -0.8207 -0.8010 -0.8010 0.2025 0.2025 0.2824 0.2824 0.3031 0.3031 0.3727 0.3727 0.5917 0.5917 0.6570 0.6570 0.9678 0.9678 1.0076 1.0076 1.0269 1.0269 5.4607 5.4607 5.5339 5.5339 5.5798 5.5798 8.3807 8.3807 8.9026 8.9026 10.2784 10.2784 10.3549 10.3551 10.4880 10.4886 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 0.9813 0.9813 0.1947 0.1947 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5146 ev ! total energy = -543.14439612 Ry Harris-Foulkes estimate = -543.14439613 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.89990770 Ry hartree contribution = 283.30196383 Ry xc contribution = -90.33839192 Ry ewald contribution = -234.20606707 Ry smearing contrib. (-TS) = -0.00199326 Ry convergence has been achieved in 10 iterations Writing output data file Cs2CrF6.save init_run : 2.81s CPU 3.62s WALL ( 1 calls) electrons : 95.48s CPU 96.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.36s CPU 2.55s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.46s CPU 83.42s WALL ( 10 calls) sum_band : 10.88s CPU 11.04s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 2.16s CPU 2.18s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.43s WALL ( 399 calls) cegterg : 74.24s CPU 74.73s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.21s WALL ( 190 calls) addusdens : 0.08s CPU 0.09s WALL ( 10 calls) Called by *egterg: h_psi : 52.34s CPU 52.56s WALL ( 904 calls) s_psi : 2.58s CPU 2.59s WALL ( 904 calls) g_psi : 0.10s CPU 0.14s WALL ( 695 calls) cdiaghg : 11.16s CPU 11.37s WALL ( 885 calls) cegterg:over : 3.64s CPU 3.53s WALL ( 695 calls) cegterg:upda : 3.22s CPU 3.24s WALL ( 695 calls) cegterg:last : 1.12s CPU 1.10s WALL ( 190 calls) cdiaghg:chol : 0.59s CPU 0.67s WALL ( 885 calls) cdiaghg:inve : 0.41s CPU 0.46s WALL ( 885 calls) cdiaghg:para : 0.82s CPU 0.86s WALL ( 1770 calls) Called by h_psi: h_psi:vloc : 43.75s CPU 44.09s WALL ( 904 calls) h_psi:vnl : 8.40s CPU 8.29s WALL ( 904 calls) add_vuspsi : 4.66s CPU 4.64s WALL ( 904 calls) General routines calbec : 5.05s CPU 4.98s WALL ( 1094 calls) fft : 0.12s CPU 0.11s WALL ( 205 calls) fftw : 49.16s CPU 49.64s WALL ( 208540 calls) Parallel routines fft_scatter : 15.90s CPU 15.83s WALL ( 208745 calls) PWSCF : 1m42.55s CPU 1m47.68s WALL This run was terminated on: 17:26:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=