Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:13:51 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 78 77 21 2755 2703 394 Max 79 78 22 2758 2715 397 Sum 2839 2791 769 99245 97541 14211 bravais-lattice index = 14 lattice parameter (alat) = 11.2525 a.u. unit-cell volume = 1007.4593 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 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)= 11.252461 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Rb 9.00 85.46780 Rb( 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: 99245 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 97541 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 678, 104) NL pseudopotentials 1.03 Mb ( 339, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2757) G-vector shells 0.00 Mb ( 626) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.30 Mb ( 678, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.63 Mb ( 200, 2, 104) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 85.94772, renormalised to 86.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 67.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 17.5 secs total energy = -788.69338876 Ry Harris-Foulkes estimate = -790.33174648 Ry estimated scf accuracy < 2.12790964 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.5 total cpu time spent up to now is 28.5 secs total energy = -787.50799046 Ry Harris-Foulkes estimate = -792.32729443 Ry estimated scf accuracy < 15.44414755 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 3.2 total cpu time spent up to now is 38.3 secs total energy = -789.81103744 Ry Harris-Foulkes estimate = -789.94478940 Ry estimated scf accuracy < 0.45403134 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 2.7 total cpu time spent up to now is 46.5 secs total energy = -789.84090666 Ry Harris-Foulkes estimate = -789.85813207 Ry estimated scf accuracy < 0.06170842 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-05, avg # of iterations = 2.3 total cpu time spent up to now is 54.5 secs total energy = -789.84828213 Ry Harris-Foulkes estimate = -789.84858189 Ry estimated scf accuracy < 0.00097124 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 7.9 total cpu time spent up to now is 69.9 secs total energy = -789.84857078 Ry Harris-Foulkes estimate = -789.84861299 Ry estimated scf accuracy < 0.00013371 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 77.8 secs total energy = -789.84857776 Ry Harris-Foulkes estimate = -789.84858123 Ry estimated scf accuracy < 0.00001465 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 85.7 secs total energy = -789.84857976 Ry Harris-Foulkes estimate = -789.84857979 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 96.5 secs total energy = -789.84857983 Ry Harris-Foulkes estimate = -789.84857985 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 104.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12051 PWs) bands (ev): -87.3863 -87.3863 -53.0404 -53.0404 -51.3000 -51.3000 -51.3000 -51.3000 -45.1143 -45.1143 -19.8921 -19.8921 -19.7822 -19.7822 -17.6071 -17.6071 -17.4940 -17.4940 -17.4207 -17.4207 -17.4207 -17.4207 -17.1232 -17.1232 -17.1232 -17.1232 -16.8752 -16.8752 -16.7637 -16.7637 -16.7637 -16.7637 -4.8161 -4.8161 -4.5507 -4.5507 -4.0376 -4.0376 -4.0376 -4.0376 -3.7100 -3.7100 -3.7100 -3.7100 -1.0223 -1.0223 -0.1932 -0.1932 -0.1932 -0.1932 0.3600 0.3600 0.3978 0.3978 0.3978 0.3978 0.5967 0.5967 0.6690 0.6690 0.6690 0.6690 1.7920 1.7920 1.7920 1.7920 1.8213 1.8213 1.9823 1.9823 2.0723 2.0723 2.0723 2.0723 2.3428 2.3428 2.3748 2.3748 2.3748 2.3748 4.5373 4.5373 4.5373 4.5373 4.6366 4.6366 6.1689 6.1689 6.1689 6.1689 9.6626 9.6626 12.1737 12.1737 12.1737 12.1737 12.6814 12.6814 12.6814 12.6814 12.6824 12.6824 14.9339 14.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 12146 PWs) bands (ev): -87.3871 -87.3871 -53.0406 -53.0406 -51.3001 -51.3001 -51.3001 -51.3001 -45.1143 -45.1143 -19.8765 -19.8765 -19.7876 -19.7876 -17.6722 -17.6722 -17.4673 -17.4673 -17.4111 -17.4111 -17.3604 -17.3604 -17.1440 -17.1440 -17.1416 -17.1416 -16.8845 -16.8845 -16.7785 -16.7785 -16.7559 -16.7559 -4.7594 -4.7594 -4.5449 -4.5449 -3.9849 -3.9849 -3.9441 -3.9441 -3.7165 -3.7165 -3.6803 -3.6803 -0.9205 -0.9205 -0.2259 -0.2259 -0.2244 -0.2244 0.2628 0.2628 0.4351 0.4351 0.4543 0.4543 0.5211 0.5211 0.6100 0.6100 0.6415 0.6415 1.7323 1.7323 1.7449 1.7449 1.8141 1.8141 1.8372 1.8372 1.9905 1.9905 2.0420 2.0420 2.2859 2.2859 2.3147 2.3147 2.3324 2.3324 4.5375 4.5375 4.5496 4.5496 4.6459 4.6459 6.1420 6.1420 6.1427 6.1427 10.1338 10.1338 12.4627 12.4627 12.4662 12.4662 12.7061 12.7061 12.9950 12.9950 12.9964 12.9964 14.8895 14.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 12179 PWs) bands (ev): -87.3874 -87.3874 -53.0407 -53.0407 -51.3002 -51.3002 -51.3002 -51.3002 -45.1143 -45.1143 -19.8407 -19.8407 -19.8066 -19.8066 -17.7392 -17.7392 -17.4455 -17.4455 -17.3928 -17.3928 -17.2642 -17.2642 -17.1774 -17.1774 -17.1730 -17.1730 -16.9308 -16.9308 -16.7872 -16.7872 -16.7444 -16.7444 -4.6437 -4.6437 -4.5609 -4.5609 -3.8674 -3.8674 -3.7579 -3.7579 -3.7530 -3.7530 -3.6530 -3.6530 -0.7202 -0.7202 -0.2698 -0.2698 -0.2678 -0.2678 0.0411 0.0411 0.3322 0.3322 0.5306 0.5306 0.5418 0.5418 0.5757 0.5757 0.5918 0.5918 1.4602 1.4602 1.6439 1.6439 1.6472 1.6472 1.9038 1.9038 1.9408 1.9408 1.9954 1.9954 2.1826 2.1826 2.2133 2.2133 2.2559 2.2559 4.5359 4.5359 4.5699 4.5699 4.6618 4.6618 6.1043 6.1043 6.1062 6.1062 11.2304 11.2304 12.3615 12.3615 13.1568 13.1568 13.1653 13.1653 13.6431 13.6431 13.6437 13.6437 14.5795 14.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 12146 PWs) bands (ev): -87.3871 -87.3871 -53.0406 -53.0406 -51.3002 -51.3002 -51.3001 -51.3001 -45.1143 -45.1143 -19.8765 -19.8765 -19.7876 -19.7876 -17.6722 -17.6722 -17.4673 -17.4673 -17.4111 -17.4111 -17.3604 -17.3604 -17.1440 -17.1440 -17.1416 -17.1416 -16.8845 -16.8845 -16.7785 -16.7785 -16.7559 -16.7559 -4.7594 -4.7594 -4.5449 -4.5449 -3.9849 -3.9849 -3.9441 -3.9441 -3.7165 -3.7165 -3.6803 -3.6803 -0.9205 -0.9205 -0.2259 -0.2259 -0.2244 -0.2244 0.2628 0.2628 0.4351 0.4351 0.4543 0.4543 0.5211 0.5211 0.6100 0.6100 0.6415 0.6415 1.7323 1.7323 1.7449 1.7449 1.8141 1.8141 1.8372 1.8372 1.9905 1.9905 2.0420 2.0420 2.2859 2.2859 2.3147 2.3147 2.3324 2.3324 4.5375 4.5375 4.5496 4.5496 4.6459 4.6459 6.1420 6.1420 6.1427 6.1427 10.1338 10.1338 12.4627 12.4627 12.4662 12.4662 12.7061 12.7061 12.9950 12.9950 12.9964 12.9964 14.8895 14.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 12163 PWs) bands (ev): -87.3873 -87.3873 -53.0407 -53.0407 -51.3002 -51.3002 -51.3002 -51.3002 -45.1143 -45.1143 -19.8724 -19.8724 -19.7881 -19.7881 -17.6651 -17.6651 -17.4778 -17.4778 -17.4235 -17.4235 -17.3465 -17.3465 -17.1747 -17.1747 -17.1217 -17.1217 -16.8781 -16.8781 -16.7719 -16.7719 -16.7642 -16.7642 -4.7441 -4.7441 -4.5399 -4.5399 -3.9776 -3.9776 -3.9058 -3.9058 -3.7062 -3.7062 -3.6765 -3.6765 -0.8980 -0.8980 -0.2861 -0.2861 -0.1943 -0.1943 0.3677 0.3677 0.3863 0.3863 0.4167 0.4167 0.4715 0.4715 0.6098 0.6098 0.6302 0.6302 1.7382 1.7382 1.7661 1.7661 1.7871 1.7871 1.7918 1.7918 1.9641 1.9641 2.0036 2.0036 2.2471 2.2471 2.2733 2.2733 2.3610 2.3610 4.5241 4.5241 4.5634 4.5634 4.6539 4.6539 6.0836 6.0836 6.1678 6.1678 10.2831 10.2831 12.4601 12.4601 12.5550 12.5550 12.7872 12.7872 13.1317 13.1317 13.1433 13.1433 14.5180 14.5180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 12159 PWs) bands (ev): -87.3873 -87.3873 -53.0406 -53.0406 -51.3002 -51.3002 -51.3001 -51.3001 -45.1143 -45.1143 -19.8465 -19.8465 -19.7991 -19.7991 -17.7046 -17.7046 -17.4622 -17.4622 -17.4087 -17.4087 -17.3115 -17.3115 -17.2033 -17.2033 -17.1406 -17.1406 -16.8904 -16.8904 -16.7830 -16.7830 -16.7530 -16.7530 -4.6567 -4.6567 -4.5400 -4.5400 -3.8889 -3.8889 -3.7520 -3.7520 -3.7208 -3.7208 -3.6442 -3.6442 -0.7458 -0.7458 -0.3651 -0.3651 -0.2271 -0.2271 0.2364 0.2364 0.3160 0.3160 0.4350 0.4350 0.5184 0.5184 0.5485 0.5485 0.5853 0.5853 1.5572 1.5572 1.6510 1.6510 1.7191 1.7191 1.8269 1.8269 1.8883 1.8883 1.9420 1.9420 2.1509 2.1509 2.1809 2.1809 2.3120 2.3120 4.5261 4.5261 4.5795 4.5795 4.6706 4.6706 6.0182 6.0182 6.1455 6.1455 11.1555 11.1555 12.6493 12.6493 12.9176 12.9176 13.2090 13.2090 13.4575 13.4575 13.7290 13.7290 14.1646 14.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 12179 PWs) bands (ev): -87.3875 -87.3875 -53.0407 -53.0407 -51.3003 -51.3003 -51.3002 -51.3002 -45.1143 -45.1143 -19.8237 -19.8237 -19.8163 -19.8163 -17.7290 -17.7290 -17.4528 -17.4528 -17.4009 -17.4009 -17.2459 -17.2459 -17.2318 -17.2318 -17.1740 -17.1740 -16.9018 -16.9018 -16.7855 -16.7855 -16.7486 -16.7486 -4.5924 -4.5924 -4.5700 -4.5700 -3.8053 -3.8053 -3.7704 -3.7704 -3.6810 -3.6810 -3.6472 -3.6472 -0.6460 -0.6460 -0.4056 -0.4056 -0.2702 -0.2702 0.1832 0.1832 0.3026 0.3026 0.4487 0.4487 0.4937 0.4937 0.5335 0.5335 0.5696 0.5696 1.5121 1.5121 1.6422 1.6422 1.6558 1.6558 1.8171 1.8171 1.8487 1.8487 1.9336 1.9336 2.1432 2.1432 2.1860 2.1860 2.2314 2.2314 4.5435 4.5435 4.5733 4.5733 4.6700 4.6700 6.0341 6.0341 6.1065 6.1065 11.8630 11.8630 12.3561 12.3561 13.1098 13.1098 13.5544 13.5544 13.5737 13.5737 13.8616 13.8616 14.3417 14.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 12160 PWs) bands (ev): -87.3873 -87.3873 -53.0406 -53.0406 -51.3002 -51.3002 -51.3001 -51.3001 -45.1143 -45.1143 -19.8553 -19.8553 -19.7962 -19.7962 -17.7082 -17.7082 -17.4634 -17.4634 -17.4038 -17.4038 -17.2976 -17.2976 -17.1762 -17.1762 -17.1653 -17.1653 -16.8921 -16.8921 -16.7861 -16.7861 -16.7517 -16.7517 -4.6863 -4.6863 -4.5429 -4.5429 -3.9113 -3.9113 -3.8213 -3.8213 -3.7225 -3.7225 -3.6547 -3.6547 -0.7895 -0.7895 -0.2882 -0.2882 -0.2681 -0.2681 0.2499 0.2499 0.3776 0.3776 0.4173 0.4173 0.5368 0.5368 0.5510 0.5510 0.5966 0.5966 1.6251 1.6251 1.6802 1.6802 1.7362 1.7362 1.8266 1.8266 1.8901 1.8901 1.9883 1.9883 2.2107 2.2107 2.2444 2.2444 2.2840 2.2840 4.5416 4.5416 4.5626 4.5626 4.6587 4.6587 6.1036 6.1036 6.1092 6.1092 10.8107 10.8107 12.6697 12.6697 12.9210 12.9210 12.9935 12.9935 13.1926 13.1926 13.4516 13.4516 14.5514 14.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 12179 PWs) bands (ev): -87.3874 -87.3874 -53.0407 -53.0407 -51.3002 -51.3002 -51.3002 -51.3002 -45.1143 -45.1143 -19.8407 -19.8407 -19.8066 -19.8066 -17.7392 -17.7392 -17.4455 -17.4455 -17.3928 -17.3928 -17.2642 -17.2642 -17.1774 -17.1774 -17.1730 -17.1730 -16.9308 -16.9308 -16.7872 -16.7872 -16.7444 -16.7444 -4.6437 -4.6437 -4.5609 -4.5609 -3.8674 -3.8674 -3.7579 -3.7579 -3.7530 -3.7530 -3.6530 -3.6530 -0.7202 -0.7202 -0.2698 -0.2698 -0.2678 -0.2678 0.0411 0.0411 0.3322 0.3322 0.5306 0.5306 0.5418 0.5418 0.5757 0.5757 0.5918 0.5918 1.4602 1.4602 1.6439 1.6439 1.6472 1.6472 1.9038 1.9038 1.9408 1.9408 1.9954 1.9954 2.1826 2.1826 2.2133 2.2133 2.2559 2.2559 4.5359 4.5359 4.5699 4.5699 4.6618 4.6618 6.1043 6.1043 6.1062 6.1062 11.2304 11.2304 12.3615 12.3615 13.1568 13.1568 13.1653 13.1653 13.6431 13.6431 13.6437 13.6437 14.5795 14.5795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 12159 PWs) bands (ev): -87.3873 -87.3873 -53.0406 -53.0406 -51.3002 -51.3002 -51.3001 -51.3001 -45.1143 -45.1143 -19.8465 -19.8465 -19.7991 -19.7991 -17.7046 -17.7046 -17.4622 -17.4622 -17.4087 -17.4087 -17.3115 -17.3115 -17.2033 -17.2033 -17.1406 -17.1406 -16.8904 -16.8904 -16.7830 -16.7830 -16.7530 -16.7530 -4.6567 -4.6567 -4.5400 -4.5400 -3.8889 -3.8889 -3.7520 -3.7520 -3.7208 -3.7208 -3.6442 -3.6442 -0.7458 -0.7458 -0.3651 -0.3651 -0.2271 -0.2271 0.2364 0.2364 0.3160 0.3160 0.4350 0.4350 0.5184 0.5184 0.5485 0.5485 0.5853 0.5853 1.5572 1.5572 1.6510 1.6510 1.7191 1.7191 1.8269 1.8269 1.8883 1.8883 1.9420 1.9420 2.1509 2.1509 2.1809 2.1809 2.3120 2.3120 4.5261 4.5261 4.5795 4.5795 4.6706 4.6706 6.0182 6.0182 6.1455 6.1455 11.1555 11.1555 12.6493 12.6493 12.9176 12.9176 13.2090 13.2090 13.4575 13.4575 13.7290 13.7290 14.1646 14.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 12158 PWs) bands (ev): -87.3872 -87.3872 -53.0406 -53.0406 -51.3002 -51.3002 -51.3001 -51.3001 -45.1143 -45.1143 -19.8396 -19.8396 -19.7976 -19.7976 -17.6534 -17.6534 -17.4858 -17.4858 -17.4279 -17.4279 -17.3887 -17.3887 -17.1958 -17.1958 -17.1194 -17.1194 -16.8731 -16.8731 -16.7658 -16.7658 -16.7649 -16.7649 -4.6304 -4.6304 -4.5231 -4.5231 -3.8765 -3.8765 -3.6975 -3.6975 -3.6564 -3.6564 -3.6210 -3.6210 -0.7351 -0.7351 -0.4166 -0.4166 -0.1953 -0.1953 0.1640 0.1640 0.3574 0.3574 0.3627 0.3627 0.5054 0.5054 0.5566 0.5566 0.5826 0.5826 1.4453 1.4453 1.6461 1.6461 1.7643 1.7643 1.7773 1.7773 1.8684 1.8684 1.8936 1.8936 2.0579 2.0579 2.0882 2.0882 2.3518 2.3518 4.4979 4.4979 4.6058 4.6058 4.6934 4.6934 5.8944 5.8944 6.1696 6.1696 11.6112 11.6112 12.5939 12.5939 12.9679 12.9679 13.4078 13.4078 13.5239 13.5239 14.1889 14.1889 14.2305 14.2305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 12194 PWs) bands (ev): -87.3876 -87.3876 -53.0407 -53.0407 -51.3003 -51.3003 -51.3002 -51.3002 -45.1143 -45.1143 -19.8275 -19.8275 -19.8061 -19.8061 -17.6809 -17.6809 -17.4691 -17.4691 -17.4154 -17.4154 -17.3691 -17.3691 -17.2042 -17.2042 -17.1393 -17.1393 -16.8741 -16.8741 -16.7719 -16.7719 -16.7591 -16.7591 -4.5943 -4.5943 -4.5364 -4.5364 -3.8279 -3.8279 -3.7192 -3.7192 -3.6306 -3.6306 -3.6115 -3.6115 -0.6643 -0.6643 -0.4572 -0.4572 -0.2287 -0.2287 0.1741 0.1741 0.3311 0.3311 0.4263 0.4263 0.4564 0.4564 0.4985 0.4985 0.5619 0.5619 1.4996 1.4996 1.6429 1.6429 1.7258 1.7258 1.7672 1.7672 1.7877 1.7877 1.8807 1.8807 2.0563 2.0563 2.0886 2.0886 2.3085 2.3085 4.5136 4.5136 4.5987 4.5987 4.6892 4.6892 5.9052 5.9052 6.1466 6.1466 12.2524 12.2524 12.4660 12.4660 13.0962 13.0962 13.2555 13.2555 13.4645 13.4645 14.3116 14.3116 14.4180 14.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 12179 PWs) bands (ev): -87.3875 -87.3875 -53.0407 -53.0407 -51.3003 -51.3003 -51.3002 -51.3002 -45.1143 -45.1143 -19.8237 -19.8237 -19.8163 -19.8163 -17.7290 -17.7290 -17.4528 -17.4528 -17.4009 -17.4009 -17.2459 -17.2459 -17.2318 -17.2318 -17.1740 -17.1740 -16.9018 -16.9018 -16.7855 -16.7855 -16.7486 -16.7486 -4.5924 -4.5924 -4.5700 -4.5700 -3.8053 -3.8053 -3.7704 -3.7704 -3.6810 -3.6810 -3.6472 -3.6472 -0.6460 -0.6460 -0.4056 -0.4056 -0.2702 -0.2702 0.1832 0.1832 0.3026 0.3026 0.4487 0.4487 0.4937 0.4937 0.5335 0.5335 0.5696 0.5696 1.5121 1.5121 1.6422 1.6422 1.6558 1.6558 1.8171 1.8171 1.8487 1.8487 1.9336 1.9336 2.1432 2.1432 2.1860 2.1860 2.2314 2.2314 4.5435 4.5435 4.5733 4.5733 4.6700 4.6700 6.0341 6.0341 6.1065 6.1065 11.8630 11.8630 12.3561 12.3561 13.1098 13.1098 13.5544 13.5544 13.5737 13.5737 13.8616 13.8616 14.3417 14.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 12159 PWs) bands (ev): -87.3873 -87.3873 -53.0406 -53.0406 -51.3002 -51.3002 -51.3001 -51.3001 -45.1143 -45.1143 -19.8465 -19.8465 -19.7991 -19.7991 -17.7046 -17.7046 -17.4622 -17.4622 -17.4087 -17.4087 -17.3115 -17.3115 -17.2033 -17.2033 -17.1406 -17.1406 -16.8904 -16.8904 -16.7830 -16.7830 -16.7530 -16.7530 -4.6567 -4.6567 -4.5400 -4.5400 -3.8889 -3.8889 -3.7520 -3.7520 -3.7208 -3.7208 -3.6442 -3.6442 -0.7458 -0.7458 -0.3651 -0.3651 -0.2271 -0.2271 0.2364 0.2364 0.3160 0.3160 0.4350 0.4350 0.5184 0.5184 0.5485 0.5485 0.5853 0.5853 1.5572 1.5572 1.6510 1.6510 1.7191 1.7191 1.8269 1.8269 1.8883 1.8883 1.9420 1.9420 2.1509 2.1509 2.1809 2.1809 2.3120 2.3120 4.5261 4.5261 4.5795 4.5795 4.6706 4.6706 6.0182 6.0182 6.1455 6.1455 11.1555 11.1555 12.6493 12.6493 12.9176 12.9176 13.2090 13.2090 13.4575 13.4575 13.7290 13.7290 14.1646 14.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 12160 PWs) bands (ev): -87.3873 -87.3873 -53.0406 -53.0406 -51.3002 -51.3002 -51.3001 -51.3001 -45.1143 -45.1143 -19.8553 -19.8553 -19.7962 -19.7962 -17.7082 -17.7082 -17.4634 -17.4634 -17.4038 -17.4038 -17.2976 -17.2976 -17.1762 -17.1762 -17.1653 -17.1653 -16.8921 -16.8921 -16.7861 -16.7861 -16.7517 -16.7517 -4.6863 -4.6863 -4.5429 -4.5429 -3.9113 -3.9113 -3.8213 -3.8213 -3.7225 -3.7225 -3.6547 -3.6547 -0.7895 -0.7895 -0.2882 -0.2882 -0.2681 -0.2681 0.2499 0.2499 0.3776 0.3776 0.4173 0.4173 0.5368 0.5368 0.5510 0.5510 0.5966 0.5966 1.6251 1.6251 1.6802 1.6802 1.7362 1.7362 1.8266 1.8266 1.8901 1.8901 1.9883 1.9883 2.2107 2.2107 2.2444 2.2444 2.2840 2.2840 4.5416 4.5416 4.5626 4.5626 4.6587 4.6587 6.1036 6.1036 6.1092 6.1092 10.8107 10.8107 12.6697 12.6697 12.9210 12.9210 12.9935 12.9935 13.1926 13.1926 13.4516 13.4516 14.5514 14.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 12191 PWs) bands (ev): -87.3876 -87.3876 -53.0407 -53.0407 -51.3002 -51.3002 -51.3002 -51.3002 -45.1143 -45.1143 -19.8270 -19.8270 -19.8091 -19.8091 -17.7020 -17.7020 -17.4653 -17.4653 -17.4128 -17.4128 -17.3087 -17.3087 -17.2263 -17.2263 -17.1502 -17.1502 -16.8785 -16.8785 -16.7780 -16.7780 -16.7564 -16.7564 -4.5947 -4.5947 -4.5472 -4.5472 -3.8162 -3.8162 -3.7399 -3.7399 -3.6548 -3.6548 -3.6250 -3.6250 -0.6414 -0.6414 -0.4644 -0.4644 -0.2456 -0.2456 0.2601 0.2601 0.3313 0.3313 0.3987 0.3987 0.4106 0.4106 0.5078 0.5078 0.5710 0.5710 1.5697 1.5697 1.6544 1.6544 1.7121 1.7121 1.7483 1.7483 1.7829 1.7829 1.8786 1.8786 2.0652 2.0652 2.1749 2.1749 2.2637 2.2637 4.5349 4.5349 4.5806 4.5806 4.6812 4.6812 5.9588 5.9588 6.1267 6.1267 11.9948 11.9948 12.7091 12.7091 12.9790 12.9790 13.3123 13.3123 13.5912 13.5912 13.9694 13.9694 14.2389 14.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 12179 PWs) bands (ev): -87.3875 -87.3875 -53.0407 -53.0407 -51.3003 -51.3003 -51.3002 -51.3002 -45.1143 -45.1143 -19.8237 -19.8237 -19.8163 -19.8163 -17.7290 -17.7290 -17.4528 -17.4528 -17.4009 -17.4009 -17.2459 -17.2459 -17.2318 -17.2318 -17.1740 -17.1740 -16.9018 -16.9018 -16.7855 -16.7855 -16.7486 -16.7486 -4.5924 -4.5924 -4.5700 -4.5700 -3.8053 -3.8053 -3.7704 -3.7704 -3.6810 -3.6810 -3.6472 -3.6472 -0.6460 -0.6460 -0.4056 -0.4056 -0.2702 -0.2702 0.1832 0.1832 0.3026 0.3026 0.4487 0.4487 0.4937 0.4937 0.5335 0.5335 0.5696 0.5696 1.5121 1.5121 1.6422 1.6422 1.6558 1.6558 1.8171 1.8171 1.8487 1.8487 1.9336 1.9336 2.1432 2.1432 2.1860 2.1860 2.2314 2.2314 4.5435 4.5435 4.5733 4.5733 4.6700 4.6700 6.0341 6.0341 6.1065 6.1065 11.8630 11.8630 12.3561 12.3561 13.1098 13.1098 13.5544 13.5544 13.5737 13.5737 13.8616 13.8616 14.3417 14.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 12191 PWs) bands (ev): -87.3876 -87.3876 -53.0407 -53.0407 -51.3002 -51.3002 -51.3002 -51.3002 -45.1143 -45.1143 -19.8270 -19.8270 -19.8091 -19.8091 -17.7020 -17.7020 -17.4653 -17.4653 -17.4128 -17.4128 -17.3087 -17.3087 -17.2263 -17.2263 -17.1502 -17.1502 -16.8785 -16.8785 -16.7780 -16.7780 -16.7564 -16.7564 -4.5947 -4.5947 -4.5472 -4.5472 -3.8162 -3.8162 -3.7399 -3.7399 -3.6548 -3.6548 -3.6250 -3.6250 -0.6414 -0.6414 -0.4644 -0.4644 -0.2456 -0.2456 0.2601 0.2601 0.3313 0.3313 0.3987 0.3987 0.4106 0.4106 0.5078 0.5078 0.5710 0.5710 1.5697 1.5697 1.6544 1.6544 1.7121 1.7121 1.7483 1.7483 1.7829 1.7829 1.8786 1.8786 2.0652 2.0652 2.1749 2.1749 2.2637 2.2637 4.5349 4.5349 4.5806 4.5806 4.6812 4.6812 5.9588 5.9588 6.1267 6.1267 11.9948 11.9948 12.7091 12.7091 12.9790 12.9790 13.3123 13.3123 13.5912 13.5912 13.9694 13.9694 14.2389 14.2389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 12194 PWs) bands (ev): -87.3876 -87.3876 -53.0407 -53.0407 -51.3003 -51.3003 -51.3002 -51.3002 -45.1143 -45.1143 -19.8275 -19.8275 -19.8061 -19.8061 -17.6809 -17.6809 -17.4691 -17.4691 -17.4154 -17.4154 -17.3691 -17.3691 -17.2042 -17.2042 -17.1393 -17.1393 -16.8741 -16.8741 -16.7719 -16.7719 -16.7591 -16.7591 -4.5943 -4.5943 -4.5364 -4.5364 -3.8279 -3.8279 -3.7192 -3.7192 -3.6306 -3.6306 -3.6115 -3.6115 -0.6643 -0.6643 -0.4572 -0.4572 -0.2287 -0.2287 0.1741 0.1741 0.3311 0.3311 0.4263 0.4263 0.4564 0.4564 0.4985 0.4985 0.5619 0.5619 1.4996 1.4996 1.6429 1.6429 1.7258 1.7258 1.7672 1.7672 1.7877 1.7877 1.8807 1.8807 2.0563 2.0563 2.0886 2.0886 2.3085 2.3085 4.5136 4.5136 4.5987 4.5987 4.6892 4.6892 5.9052 5.9052 6.1466 6.1466 12.2524 12.2524 12.4660 12.4660 13.0962 13.0962 13.2555 13.2555 13.4645 13.4645 14.3116 14.3116 14.4180 14.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3634 ev ! total energy = -789.84857983 Ry Harris-Foulkes estimate = -789.84857984 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -530.20075023 Ry hartree contribution = 306.20849949 Ry xc contribution = -140.32607044 Ry ewald contribution = -425.53025865 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2NaCoF6.save init_run : 3.08s CPU 3.38s WALL ( 1 calls) electrons : 97.55s CPU 99.17s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 2.93s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 83.94s CPU 85.21s WALL ( 10 calls) sum_band : 12.74s CPU 12.86s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.02s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 0.71s CPU 0.74s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.31s WALL ( 399 calls) cegterg : 80.93s CPU 81.53s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.64s WALL ( 190 calls) addusdens : 0.45s CPU 0.47s WALL ( 10 calls) Called by *egterg: h_psi : 54.19s CPU 54.67s WALL ( 894 calls) s_psi : 2.74s CPU 2.87s WALL ( 894 calls) g_psi : 0.12s CPU 0.13s WALL ( 685 calls) cdiaghg : 14.86s CPU 15.08s WALL ( 875 calls) cegterg:over : 3.62s CPU 3.55s WALL ( 685 calls) cegterg:upda : 3.38s CPU 3.32s WALL ( 685 calls) cegterg:last : 1.15s CPU 1.14s WALL ( 190 calls) cdiaghg:chol : 0.84s CPU 0.91s WALL ( 875 calls) cdiaghg:inve : 0.67s CPU 0.67s WALL ( 875 calls) cdiaghg:para : 1.25s CPU 1.19s WALL ( 1750 calls) Called by h_psi: h_psi:vloc : 47.76s CPU 48.17s WALL ( 894 calls) h_psi:vnl : 6.20s CPU 6.24s WALL ( 894 calls) add_vuspsi : 3.04s CPU 3.08s WALL ( 894 calls) General routines calbec : 4.30s CPU 4.33s WALL ( 1084 calls) fft : 0.13s CPU 0.13s WALL ( 325 calls) ffts : 0.06s CPU 0.03s WALL ( 84 calls) fftw : 53.84s CPU 54.43s WALL ( 240744 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 16.38s CPU 16.51s WALL ( 241153 calls) PWSCF : 1m45.80s CPU 1m50.55s WALL This run was terminated on: 17:15:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=