Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:19 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 file Ni.rel-pbe-n-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 86 86 23 3223 3223 465 Max 87 87 24 3229 3229 470 Sum 3121 3121 859 116125 116125 16865 bravais-lattice index = 14 lattice parameter (alat) = 11.9433 a.u. unit-cell volume = 1204.6408 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 11.943296 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 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. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 F 7.00 18.99840 F( 1.00) Ni 10.00 58.69340 Ni( 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: 116125 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 822, 84) NL pseudopotentials 1.52 Mb ( 411, 242) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3223) G-vector shells 0.01 Mb ( 690) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.21 Mb ( 822, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.62 Mb ( 242, 2, 84) 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 69.92337, renormalised to 70.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 102.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 15.5 secs total energy = -471.09221656 Ry Harris-Foulkes estimate = -472.59029826 Ry estimated scf accuracy < 1.87916485 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.4 total cpu time spent up to now is 25.2 secs total energy = -470.47796668 Ry Harris-Foulkes estimate = -474.69634794 Ry estimated scf accuracy < 13.31292971 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.0 secs total energy = -472.17470550 Ry Harris-Foulkes estimate = -472.26096919 Ry estimated scf accuracy < 0.21726553 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 4.6 total cpu time spent up to now is 43.6 secs total energy = -472.20969096 Ry Harris-Foulkes estimate = -472.21635129 Ry estimated scf accuracy < 0.01859511 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 4.5 total cpu time spent up to now is 52.3 secs total energy = -472.21144229 Ry Harris-Foulkes estimate = -472.21291849 Ry estimated scf accuracy < 0.00547288 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-06, avg # of iterations = 2.5 total cpu time spent up to now is 60.0 secs total energy = -472.21214979 Ry Harris-Foulkes estimate = -472.21224443 Ry estimated scf accuracy < 0.00034869 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 7.6 total cpu time spent up to now is 70.2 secs total energy = -472.21220927 Ry Harris-Foulkes estimate = -472.21220980 Ry estimated scf accuracy < 0.00000121 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 4.3 total cpu time spent up to now is 83.7 secs total energy = -472.21221362 Ry Harris-Foulkes estimate = -472.21221374 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-10, avg # of iterations = 1.3 total cpu time spent up to now is 90.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14361 PWs) bands (ev): -19.9140 -19.9140 -19.1119 -19.1119 -19.1010 -19.1010 -19.1010 -19.1010 -19.0095 -19.0095 -19.0095 -19.0095 -14.8718 -14.8718 -14.8187 -14.8187 -4.2472 -4.2472 -3.7296 -3.7296 -3.4242 -3.4242 -3.4242 -3.4242 -3.1323 -3.1323 -3.1323 -3.1323 -2.9661 -2.9661 -2.5923 -2.5923 -2.5923 -2.5923 -1.9131 -1.9131 -1.4680 -1.4680 -1.4342 -1.4342 -1.4342 -1.4342 -1.1921 -1.1921 -1.1921 -1.1921 0.1095 0.1095 0.1095 0.1095 0.1391 0.1391 0.2775 0.2775 0.4755 0.4755 0.4755 0.4755 0.7864 0.7864 0.8186 0.8186 0.8186 0.8186 1.5809 1.5809 1.5809 1.5809 1.5829 1.5829 3.7439 3.7439 3.7439 3.7439 8.4951 8.4951 9.5164 9.5164 9.5164 9.5164 10.3276 10.3276 10.3276 10.3276 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 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 ( 14518 PWs) bands (ev): -19.9060 -19.9060 -19.1151 -19.1151 -19.1040 -19.1040 -19.1001 -19.1001 -19.0109 -19.0109 -19.0109 -19.0109 -14.8715 -14.8715 -14.8300 -14.8300 -4.1493 -4.1493 -3.7451 -3.7451 -3.3423 -3.3423 -3.2368 -3.2368 -3.1549 -3.1549 -3.1340 -3.1340 -2.9435 -2.9435 -2.5531 -2.5531 -2.5310 -2.5310 -1.9658 -1.9658 -1.6007 -1.6007 -1.5132 -1.5132 -1.5053 -1.5053 -1.2570 -1.2570 -1.2366 -1.2366 0.1101 0.1101 0.1106 0.1106 0.1396 0.1396 0.2574 0.2574 0.3742 0.3742 0.4649 0.4649 0.7772 0.7772 0.8076 0.8076 0.8211 0.8211 1.4997 1.4997 1.5461 1.5461 1.5615 1.5615 3.7267 3.7267 3.7277 3.7277 8.8858 8.8858 9.7969 9.7969 9.8042 9.8042 10.3507 10.3507 10.5755 10.5762 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 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 ( 14545 PWs) bands (ev): -19.8927 -19.8927 -19.1252 -19.1252 -19.1043 -19.1043 -19.0984 -19.0984 -19.0132 -19.0132 -19.0132 -19.0132 -14.8673 -14.8673 -14.8518 -14.8518 -3.9600 -3.9600 -3.7661 -3.7661 -3.2631 -3.2631 -3.1412 -3.1412 -3.0692 -3.0692 -2.9389 -2.9389 -2.7229 -2.7229 -2.5753 -2.5753 -2.4857 -2.4857 -2.1642 -2.1642 -1.8056 -1.8056 -1.6289 -1.6289 -1.5718 -1.5718 -1.4318 -1.4318 -1.3619 -1.3619 0.0767 0.0767 0.0816 0.0816 0.1429 0.1429 0.1544 0.1544 0.3746 0.3746 0.5130 0.5130 0.7516 0.7516 0.7832 0.7832 0.7930 0.7930 1.3636 1.3636 1.4906 1.4906 1.5284 1.5284 3.6995 3.6995 3.7017 3.7017 9.5615 9.5615 10.5114 10.5114 10.5323 10.5323 10.6368 10.6368 11.1069 11.1070 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 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 ( 14518 PWs) bands (ev): -19.9060 -19.9060 -19.1151 -19.1151 -19.1040 -19.1040 -19.1001 -19.1001 -19.0109 -19.0109 -19.0109 -19.0109 -14.8715 -14.8715 -14.8300 -14.8300 -4.1493 -4.1493 -3.7451 -3.7451 -3.3423 -3.3423 -3.2368 -3.2368 -3.1549 -3.1549 -3.1340 -3.1340 -2.9435 -2.9435 -2.5531 -2.5531 -2.5310 -2.5310 -1.9658 -1.9658 -1.6007 -1.6007 -1.5132 -1.5132 -1.5053 -1.5053 -1.2570 -1.2570 -1.2366 -1.2366 0.1101 0.1101 0.1106 0.1106 0.1396 0.1396 0.2574 0.2574 0.3742 0.3742 0.4649 0.4649 0.7772 0.7772 0.8076 0.8076 0.8211 0.8211 1.4997 1.4997 1.5461 1.5461 1.5615 1.5615 3.7267 3.7267 3.7277 3.7277 8.8858 8.8858 9.7969 9.7969 9.8042 9.8042 10.3507 10.3507 10.5755 10.5762 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 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 ( 14508 PWs) bands (ev): -19.9033 -19.9033 -19.1144 -19.1144 -19.1042 -19.1042 -19.1023 -19.1023 -19.0137 -19.0137 -19.0090 -19.0090 -14.8719 -14.8719 -14.8333 -14.8333 -4.1173 -4.1173 -3.7516 -3.7516 -3.2671 -3.2671 -3.2223 -3.2223 -3.1670 -3.1670 -3.1288 -3.1288 -2.9328 -2.9328 -2.5695 -2.5695 -2.4824 -2.4824 -1.9703 -1.9703 -1.6414 -1.6414 -1.5629 -1.5629 -1.5121 -1.5121 -1.2832 -1.2832 -1.2449 -1.2449 0.0810 0.0810 0.1213 0.1213 0.1459 0.1459 0.2324 0.2324 0.4002 0.4002 0.4257 0.4257 0.7741 0.7741 0.8126 0.8126 0.8141 0.8141 1.4878 1.4878 1.5192 1.5192 1.5522 1.5522 3.6918 3.6918 3.7471 3.7471 8.9729 8.9729 9.7036 9.7036 9.9997 9.9997 10.3146 10.3146 10.7447 10.7447 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 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 ( 14542 PWs) bands (ev): -19.8918 -19.8918 -19.1204 -19.1204 -19.1066 -19.1066 -19.1016 -19.1016 -19.0164 -19.0164 -19.0102 -19.0102 -14.8703 -14.8703 -14.8502 -14.8502 -3.9569 -3.9569 -3.7647 -3.7647 -3.2215 -3.2215 -3.1444 -3.1444 -3.0647 -3.0647 -2.9263 -2.9263 -2.8219 -2.8219 -2.5841 -2.5841 -2.4375 -2.4375 -2.0124 -2.0124 -1.8686 -1.8686 -1.6718 -1.6718 -1.5853 -1.5853 -1.4295 -1.4295 -1.3688 -1.3688 0.0592 0.0592 0.0755 0.0755 0.1411 0.1411 0.2220 0.2220 0.3490 0.3490 0.4458 0.4458 0.7536 0.7536 0.7939 0.7939 0.7992 0.7992 1.3812 1.3812 1.4578 1.4578 1.5184 1.5184 3.6545 3.6545 3.7314 3.7314 9.5394 9.5394 10.0893 10.0894 10.1869 10.1869 10.9817 10.9817 11.0420 11.0420 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 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 ( 14558 PWs) bands (ev): -19.8872 -19.8872 -19.1234 -19.1234 -19.1078 -19.1078 -19.1006 -19.1006 -19.0150 -19.0150 -19.0129 -19.0129 -14.8652 -14.8652 -14.8611 -14.8611 -3.8782 -3.8782 -3.7719 -3.7719 -3.2274 -3.2274 -3.1544 -3.1544 -2.9660 -2.9660 -2.8982 -2.8982 -2.6428 -2.6428 -2.5539 -2.5539 -2.3883 -2.3883 -2.2613 -2.2613 -1.8508 -1.8508 -1.7010 -1.7010 -1.6528 -1.6528 -1.5023 -1.5023 -1.4407 -1.4407 0.0874 0.0874 0.1182 0.1182 0.1460 0.1460 0.1700 0.1700 0.3167 0.3167 0.4466 0.4466 0.7456 0.7456 0.7797 0.7797 0.7979 0.7979 1.3428 1.3428 1.4310 1.4310 1.5044 1.5044 3.6667 3.6667 3.7023 3.7023 9.7917 9.7917 10.3662 10.3662 10.7798 10.7799 10.8024 10.8024 11.2743 11.2743 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 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 ( 14547 PWs) bands (ev): -19.8962 -19.8962 -19.1188 -19.1188 -19.1072 -19.1072 -19.0997 -19.0997 -19.0133 -19.0133 -19.0117 -19.0117 -14.8705 -14.8705 -14.8441 -14.8441 -4.0190 -4.0190 -3.7571 -3.7571 -3.2243 -3.2243 -3.1740 -3.1740 -3.1229 -3.1229 -2.9858 -2.9858 -2.8963 -2.8963 -2.5505 -2.5505 -2.4742 -2.4742 -1.9842 -1.9842 -1.8133 -1.8133 -1.6150 -1.6150 -1.5621 -1.5621 -1.3717 -1.3717 -1.3228 -1.3228 0.0662 0.0662 0.1209 0.1209 0.1544 0.1544 0.2502 0.2502 0.3299 0.3299 0.4226 0.4226 0.7630 0.7630 0.7930 0.7930 0.8134 0.8134 1.4228 1.4228 1.4822 1.4822 1.5316 1.5316 3.6995 3.6995 3.7110 3.7110 9.3515 9.3515 9.9810 9.9810 10.4204 10.4204 10.5657 10.5657 10.8880 10.8880 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 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 ( 14545 PWs) bands (ev): -19.8927 -19.8927 -19.1252 -19.1252 -19.1043 -19.1043 -19.0984 -19.0984 -19.0132 -19.0132 -19.0132 -19.0132 -14.8673 -14.8673 -14.8518 -14.8518 -3.9600 -3.9600 -3.7661 -3.7661 -3.2631 -3.2631 -3.1412 -3.1412 -3.0692 -3.0692 -2.9389 -2.9389 -2.7229 -2.7229 -2.5753 -2.5753 -2.4857 -2.4857 -2.1642 -2.1642 -1.8056 -1.8056 -1.6289 -1.6289 -1.5718 -1.5718 -1.4318 -1.4318 -1.3619 -1.3619 0.0767 0.0767 0.0816 0.0816 0.1429 0.1429 0.1544 0.1544 0.3746 0.3746 0.5130 0.5130 0.7516 0.7516 0.7832 0.7832 0.7930 0.7930 1.3636 1.3636 1.4906 1.4906 1.5284 1.5284 3.6995 3.6995 3.7017 3.7017 9.5615 9.5615 10.5114 10.5114 10.5323 10.5323 10.6368 10.6368 11.1069 11.1070 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 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 ( 14542 PWs) bands (ev): -19.8918 -19.8918 -19.1204 -19.1204 -19.1066 -19.1066 -19.1016 -19.1016 -19.0164 -19.0164 -19.0102 -19.0102 -14.8703 -14.8703 -14.8502 -14.8502 -3.9569 -3.9569 -3.7647 -3.7647 -3.2215 -3.2215 -3.1444 -3.1444 -3.0647 -3.0647 -2.9263 -2.9263 -2.8219 -2.8219 -2.5841 -2.5841 -2.4375 -2.4375 -2.0124 -2.0124 -1.8686 -1.8686 -1.6718 -1.6718 -1.5853 -1.5853 -1.4295 -1.4295 -1.3688 -1.3688 0.0592 0.0592 0.0755 0.0755 0.1411 0.1411 0.2220 0.2220 0.3490 0.3490 0.4458 0.4458 0.7536 0.7536 0.7939 0.7939 0.7992 0.7992 1.3812 1.3812 1.4578 1.4578 1.5184 1.5184 3.6545 3.6545 3.7314 3.7314 9.5394 9.5394 10.0894 10.0894 10.1869 10.1869 10.9817 10.9817 11.0420 11.0420 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 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 ( 14556 PWs) bands (ev): -19.8857 -19.8857 -19.1199 -19.1199 -19.1083 -19.1083 -19.1043 -19.1043 -19.0207 -19.0207 -19.0081 -19.0081 -14.8719 -14.8719 -14.8565 -14.8565 -3.8707 -3.8707 -3.7750 -3.7750 -3.2240 -3.2240 -3.1322 -3.1322 -2.9147 -2.9147 -2.8234 -2.8234 -2.7764 -2.7764 -2.6019 -2.6019 -2.4269 -2.4269 -2.0165 -2.0165 -1.9169 -1.9169 -1.7528 -1.7528 -1.5897 -1.5897 -1.5119 -1.5119 -1.4723 -1.4723 0.0264 0.0264 0.0307 0.0307 0.1036 0.1036 0.1292 0.1292 0.4236 0.4236 0.4908 0.4908 0.7349 0.7349 0.7755 0.7755 0.8046 0.8046 1.3209 1.3209 1.4144 1.4144 1.5074 1.5074 3.5912 3.5912 3.7518 3.7518 9.6985 9.6985 9.9953 9.9953 10.0331 10.0331 10.7533 10.7533 11.6757 11.7006 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 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 ( 14569 PWs) bands (ev): -19.8828 -19.8828 -19.1201 -19.1201 -19.1103 -19.1103 -19.1043 -19.1043 -19.0197 -19.0197 -19.0097 -19.0097 -14.8695 -14.8695 -14.8626 -14.8626 -3.8255 -3.8255 -3.7668 -3.7668 -3.2200 -3.2200 -3.1459 -3.1459 -2.8910 -2.8910 -2.7583 -2.7583 -2.7027 -2.7027 -2.5695 -2.5695 -2.3776 -2.3776 -2.1310 -2.1310 -1.9729 -1.9729 -1.7221 -1.7221 -1.6287 -1.6287 -1.5789 -1.5789 -1.5516 -1.5516 0.0554 0.0554 0.0794 0.0794 0.1109 0.1109 0.1409 0.1409 0.3612 0.3612 0.4634 0.4634 0.7321 0.7321 0.7724 0.7724 0.8042 0.8042 1.3133 1.3133 1.3851 1.3851 1.4921 1.4921 3.5996 3.5996 3.7338 3.7338 9.8675 9.8675 10.2974 10.2974 10.3071 10.3071 10.4681 10.4681 11.3348 11.3349 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 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 ( 14558 PWs) bands (ev): -19.8872 -19.8872 -19.1234 -19.1234 -19.1078 -19.1078 -19.1006 -19.1006 -19.0150 -19.0150 -19.0129 -19.0129 -14.8652 -14.8652 -14.8611 -14.8611 -3.8782 -3.8782 -3.7719 -3.7719 -3.2274 -3.2274 -3.1544 -3.1544 -2.9660 -2.9660 -2.8982 -2.8982 -2.6428 -2.6428 -2.5539 -2.5539 -2.3883 -2.3883 -2.2613 -2.2613 -1.8508 -1.8508 -1.7010 -1.7010 -1.6528 -1.6528 -1.5023 -1.5023 -1.4407 -1.4407 0.0874 0.0874 0.1182 0.1182 0.1460 0.1460 0.1700 0.1700 0.3167 0.3167 0.4466 0.4466 0.7456 0.7456 0.7797 0.7797 0.7979 0.7979 1.3428 1.3428 1.4310 1.4310 1.5044 1.5044 3.6667 3.6667 3.7023 3.7023 9.7917 9.7917 10.3662 10.3662 10.7798 10.7798 10.8024 10.8024 11.2743 11.2743 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 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 ( 14542 PWs) bands (ev): -19.8918 -19.8918 -19.1204 -19.1204 -19.1066 -19.1066 -19.1016 -19.1016 -19.0164 -19.0164 -19.0102 -19.0102 -14.8703 -14.8703 -14.8502 -14.8502 -3.9569 -3.9569 -3.7647 -3.7647 -3.2215 -3.2215 -3.1444 -3.1444 -3.0647 -3.0647 -2.9263 -2.9263 -2.8219 -2.8219 -2.5841 -2.5841 -2.4375 -2.4375 -2.0124 -2.0124 -1.8686 -1.8686 -1.6718 -1.6718 -1.5853 -1.5853 -1.4295 -1.4295 -1.3688 -1.3688 0.0592 0.0592 0.0755 0.0755 0.1411 0.1411 0.2220 0.2220 0.3490 0.3490 0.4458 0.4458 0.7536 0.7536 0.7939 0.7939 0.7992 0.7992 1.3812 1.3812 1.4578 1.4578 1.5184 1.5184 3.6545 3.6545 3.7314 3.7314 9.5394 9.5394 10.0894 10.0894 10.1869 10.1869 10.9817 10.9818 11.0420 11.0420 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 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 ( 14547 PWs) bands (ev): -19.8962 -19.8962 -19.1188 -19.1188 -19.1072 -19.1072 -19.0997 -19.0997 -19.0133 -19.0133 -19.0117 -19.0117 -14.8705 -14.8705 -14.8441 -14.8441 -4.0190 -4.0190 -3.7571 -3.7571 -3.2243 -3.2243 -3.1740 -3.1740 -3.1229 -3.1229 -2.9858 -2.9858 -2.8963 -2.8963 -2.5505 -2.5505 -2.4742 -2.4742 -1.9842 -1.9842 -1.8133 -1.8133 -1.6150 -1.6150 -1.5621 -1.5621 -1.3717 -1.3717 -1.3228 -1.3228 0.0662 0.0662 0.1209 0.1209 0.1544 0.1544 0.2502 0.2502 0.3299 0.3299 0.4226 0.4226 0.7630 0.7630 0.7930 0.7930 0.8134 0.8134 1.4228 1.4228 1.4822 1.4822 1.5316 1.5316 3.6995 3.6995 3.7110 3.7110 9.3515 9.3515 9.9810 9.9810 10.4204 10.4204 10.5657 10.5657 10.8880 10.8881 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 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 ( 14593 PWs) bands (ev): -19.8845 -19.8845 -19.1200 -19.1200 -19.1097 -19.1097 -19.1040 -19.1040 -19.0174 -19.0174 -19.0112 -19.0112 -14.8684 -14.8684 -14.8615 -14.8615 -3.8490 -3.8490 -3.7646 -3.7646 -3.2142 -3.2142 -3.1536 -3.1536 -2.9232 -2.9232 -2.8115 -2.8115 -2.7125 -2.7125 -2.5636 -2.5636 -2.3799 -2.3799 -2.0997 -2.0997 -1.9645 -1.9645 -1.7609 -1.7609 -1.6266 -1.6266 -1.5507 -1.5507 -1.4928 -1.4928 0.0584 0.0584 0.0954 0.0954 0.1338 0.1338 0.2241 0.2241 0.3297 0.3297 0.3969 0.3969 0.7400 0.7400 0.7854 0.7854 0.7959 0.7959 1.3410 1.3410 1.3912 1.3912 1.4909 1.4909 3.6286 3.6286 3.7186 3.7186 9.8743 9.8743 10.1870 10.1870 10.5531 10.5531 10.6990 10.6990 11.1800 11.1800 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 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 ( 14558 PWs) bands (ev): -19.8872 -19.8872 -19.1234 -19.1234 -19.1078 -19.1078 -19.1006 -19.1006 -19.0150 -19.0150 -19.0129 -19.0129 -14.8652 -14.8652 -14.8611 -14.8611 -3.8782 -3.8782 -3.7719 -3.7719 -3.2274 -3.2274 -3.1544 -3.1544 -2.9660 -2.9660 -2.8982 -2.8982 -2.6428 -2.6428 -2.5539 -2.5539 -2.3883 -2.3883 -2.2613 -2.2613 -1.8508 -1.8508 -1.7010 -1.7010 -1.6528 -1.6528 -1.5023 -1.5023 -1.4407 -1.4407 0.0874 0.0874 0.1182 0.1182 0.1460 0.1460 0.1700 0.1700 0.3167 0.3167 0.4466 0.4466 0.7456 0.7456 0.7797 0.7797 0.7979 0.7979 1.3428 1.3428 1.4310 1.4310 1.5044 1.5044 3.6667 3.6667 3.7023 3.7023 9.7917 9.7917 10.3662 10.3662 10.7798 10.7798 10.8024 10.8024 11.2743 11.2743 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 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 ( 14593 PWs) bands (ev): -19.8845 -19.8845 -19.1200 -19.1200 -19.1097 -19.1097 -19.1040 -19.1040 -19.0174 -19.0174 -19.0112 -19.0112 -14.8684 -14.8684 -14.8615 -14.8615 -3.8490 -3.8490 -3.7646 -3.7646 -3.2142 -3.2142 -3.1536 -3.1536 -2.9232 -2.9232 -2.8115 -2.8115 -2.7125 -2.7125 -2.5636 -2.5636 -2.3799 -2.3799 -2.0997 -2.0997 -1.9645 -1.9645 -1.7609 -1.7609 -1.6266 -1.6266 -1.5507 -1.5507 -1.4928 -1.4928 0.0584 0.0584 0.0954 0.0954 0.1338 0.1338 0.2241 0.2241 0.3297 0.3297 0.3969 0.3969 0.7400 0.7400 0.7854 0.7854 0.7959 0.7959 1.3410 1.3410 1.3912 1.3912 1.4909 1.4909 3.6286 3.6286 3.7186 3.7186 9.8743 9.8743 10.1870 10.1870 10.5531 10.5531 10.6990 10.6990 11.1800 11.1800 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 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 ( 14569 PWs) bands (ev): -19.8828 -19.8828 -19.1201 -19.1201 -19.1103 -19.1103 -19.1043 -19.1043 -19.0197 -19.0197 -19.0097 -19.0097 -14.8695 -14.8695 -14.8626 -14.8626 -3.8255 -3.8255 -3.7668 -3.7668 -3.2200 -3.2200 -3.1459 -3.1459 -2.8910 -2.8910 -2.7583 -2.7583 -2.7027 -2.7027 -2.5695 -2.5695 -2.3776 -2.3776 -2.1310 -2.1310 -1.9729 -1.9729 -1.7221 -1.7221 -1.6287 -1.6287 -1.5789 -1.5789 -1.5516 -1.5516 0.0554 0.0554 0.0794 0.0794 0.1109 0.1109 0.1409 0.1409 0.3612 0.3612 0.4634 0.4634 0.7321 0.7321 0.7724 0.7724 0.8042 0.8042 1.3133 1.3133 1.3851 1.3851 1.4921 1.4921 3.5996 3.5996 3.7338 3.7338 9.8675 9.8675 10.2974 10.2975 10.3071 10.3071 10.4680 10.4681 11.3348 11.3348 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 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 2.8209 ev ! total energy = -472.21221367 Ry Harris-Foulkes estimate = -472.21221367 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.54821023 Ry hartree contribution = 214.77142038 Ry xc contribution = -111.81771378 Ry ewald contribution = -231.61771004 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2NiF6.save init_run : 2.97s CPU 3.27s WALL ( 1 calls) electrons : 84.87s CPU 85.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.47s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 72.72s CPU 73.42s WALL ( 9 calls) sum_band : 9.96s CPU 10.04s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 2.26s CPU 2.28s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.41s WALL ( 361 calls) cegterg : 66.65s CPU 67.06s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.39s WALL ( 171 calls) addusdens : 0.42s CPU 0.44s WALL ( 9 calls) Called by *egterg: h_psi : 45.83s CPU 46.21s WALL ( 930 calls) s_psi : 2.44s CPU 2.48s WALL ( 930 calls) g_psi : 0.12s CPU 0.12s WALL ( 740 calls) cdiaghg : 10.22s CPU 10.37s WALL ( 911 calls) cegterg:over : 3.12s CPU 3.09s WALL ( 740 calls) cegterg:upda : 2.92s CPU 2.98s WALL ( 740 calls) cegterg:last : 1.22s CPU 1.21s WALL ( 186 calls) cdiaghg:chol : 0.58s CPU 0.62s WALL ( 911 calls) cdiaghg:inve : 0.40s CPU 0.42s WALL ( 911 calls) cdiaghg:para : 0.79s CPU 0.75s WALL ( 1822 calls) Called by h_psi: h_psi:vloc : 38.48s CPU 38.72s WALL ( 930 calls) h_psi:vnl : 7.22s CPU 7.33s WALL ( 930 calls) add_vuspsi : 3.98s CPU 4.09s WALL ( 930 calls) General routines calbec : 4.18s CPU 4.35s WALL ( 1101 calls) fft : 0.09s CPU 0.09s WALL ( 186 calls) fftw : 43.28s CPU 43.38s WALL ( 184896 calls) Parallel routines fft_scatter : 13.42s CPU 13.44s WALL ( 185082 calls) PWSCF : 1m32.61s CPU 1m36.89s WALL This run was terminated on: 17:38:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=