Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:31:58 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 93 40 11 5018 1416 207 Max 94 41 12 5023 1436 211 Sum 6697 2905 805 361467 102923 15065 bravais-lattice index = 14 lattice parameter (alat) = 13.3490 a.u. unit-cell volume = 1682.0271 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 13.349018 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 2 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 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Pd 18.00 106.42000 Pd( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 361467 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 102923 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 374, 94) NL pseudopotentials 0.87 Mb ( 187, 306) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5022) G-vector shells 0.01 Mb ( 1431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 374, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 77.95388, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 68.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 5.5 total cpu time spent up to now is 20.8 secs total energy = -586.22839541 Ry Harris-Foulkes estimate = -586.30024849 Ry estimated scf accuracy < 0.14769339 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.9 secs total energy = -586.19005865 Ry Harris-Foulkes estimate = -586.30190616 Ry estimated scf accuracy < 0.24381434 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs total energy = -586.24092225 Ry Harris-Foulkes estimate = -586.28557698 Ry estimated scf accuracy < 0.15819828 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.4 total cpu time spent up to now is 39.8 secs total energy = -586.26245003 Ry Harris-Foulkes estimate = -586.26278700 Ry estimated scf accuracy < 0.00118199 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 8.8 total cpu time spent up to now is 49.9 secs total energy = -586.26290599 Ry Harris-Foulkes estimate = -586.26291444 Ry estimated scf accuracy < 0.00004644 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 56.4 secs total energy = -586.26291562 Ry Harris-Foulkes estimate = -586.26291521 Ry estimated scf accuracy < 0.00000274 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 63.7 secs total energy = -586.26291632 Ry Harris-Foulkes estimate = -586.26291698 Ry estimated scf accuracy < 0.00000168 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 69.7 secs total energy = -586.26291649 Ry Harris-Foulkes estimate = -586.26291652 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 76.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12939 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4733 -21.4733 -21.4670 -21.4670 -11.1838 -11.1838 -10.5542 -10.5542 -10.5395 -10.5395 -10.5395 -10.5395 -10.4490 -10.4490 -10.4490 -10.4490 -6.2426 -6.2426 -6.1828 -6.1828 -5.3971 -5.3971 -5.3971 -5.3971 -5.3176 -5.3176 -5.3176 -5.3176 -1.4552 -1.4552 -1.3802 -1.3802 -1.3802 -1.3802 -0.7372 -0.7372 -0.7372 -0.7372 -0.6096 -0.6096 0.0850 0.0850 0.1141 0.1141 0.1141 0.1141 1.7769 1.7769 1.7769 1.7769 1.8013 1.8013 1.8013 1.8013 1.8612 1.8612 1.9193 1.9193 2.1120 2.1120 2.2675 2.2675 2.2675 2.2675 2.5192 2.5192 2.5881 2.5881 2.5881 2.5881 4.3484 4.3484 4.3484 4.3484 8.4552 8.4552 9.3307 9.3307 9.6389 9.6389 9.6389 9.6389 9.9527 9.9527 10.3572 10.3575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.3062 ( 12864 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4723 -21.4723 -21.4678 -21.4678 -11.1365 -11.1365 -10.6210 -10.6210 -10.5381 -10.5381 -10.5313 -10.5313 -10.4645 -10.4645 -10.4615 -10.4615 -6.2147 -6.2147 -6.1739 -6.1739 -5.3727 -5.3727 -5.3493 -5.3493 -5.3159 -5.3159 -5.2973 -5.2973 -1.4510 -1.4510 -1.4463 -1.4463 -1.2629 -1.2629 -0.7464 -0.7464 -0.7243 -0.7243 -0.5870 -0.5870 -0.0352 -0.0352 0.3229 0.3229 0.3391 0.3391 1.5203 1.5203 1.5313 1.5313 1.5920 1.5920 1.9060 1.9060 1.9641 1.9641 1.9668 1.9668 2.0552 2.0552 2.1799 2.1799 2.2331 2.2331 2.3422 2.3422 2.3928 2.3928 2.4676 2.4676 4.2140 4.2140 4.2170 4.2170 9.0700 9.0700 9.8144 9.8144 10.0722 10.0722 10.0733 10.0733 10.2465 10.2465 10.7341 10.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000-0.6124 ( 12860 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4700 -21.4700 -21.4700 -21.4700 -11.0710 -11.0710 -10.7147 -10.7147 -10.5187 -10.5187 -10.5183 -10.5183 -10.4890 -10.4890 -10.4786 -10.4786 -6.1784 -6.1784 -6.1740 -6.1740 -5.3361 -5.3361 -5.3264 -5.3264 -5.2891 -5.2891 -5.2881 -5.2881 -1.5114 -1.5114 -1.5042 -1.5042 -1.0610 -1.0610 -0.7053 -0.7053 -0.6892 -0.6892 -0.5420 -0.5420 -0.2212 -0.2212 0.5808 0.5808 0.5881 0.5881 1.2115 1.2115 1.3932 1.3932 1.3959 1.3959 1.8624 1.8624 2.0273 2.0273 2.0504 2.0504 2.0650 2.0650 2.1163 2.1163 2.1275 2.1275 2.1548 2.1548 2.2065 2.2065 2.2992 2.2992 4.1025 4.1025 4.1073 4.1073 10.0482 10.0482 10.1308 10.1308 10.6728 10.6728 10.8983 10.8987 10.9069 10.9070 11.0282 11.0325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2887-0.1021 ( 12864 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4723 -21.4723 -21.4678 -21.4678 -11.1365 -11.1365 -10.6210 -10.6210 -10.5381 -10.5381 -10.5313 -10.5313 -10.4645 -10.4645 -10.4615 -10.4615 -6.2147 -6.2147 -6.1739 -6.1739 -5.3727 -5.3727 -5.3493 -5.3493 -5.3159 -5.3159 -5.2973 -5.2973 -1.4510 -1.4510 -1.4463 -1.4463 -1.2629 -1.2629 -0.7464 -0.7464 -0.7243 -0.7243 -0.5870 -0.5870 -0.0352 -0.0352 0.3229 0.3229 0.3391 0.3391 1.5203 1.5203 1.5313 1.5313 1.5920 1.5920 1.9060 1.9060 1.9641 1.9641 1.9668 1.9668 2.0552 2.0552 2.1799 2.1799 2.2331 2.2331 2.3422 2.3422 2.3928 2.3928 2.4676 2.4676 4.2140 4.2140 4.2170 4.2170 9.0700 9.0700 9.8144 9.8144 10.0722 10.0722 10.0733 10.0733 10.2465 10.2465 10.7341 10.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2887 0.2041 ( 12935 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4721 -21.4721 -21.4679 -21.4679 -11.1233 -11.1233 -10.5907 -10.5907 -10.5604 -10.5604 -10.5517 -10.5517 -10.4945 -10.4945 -10.4451 -10.4451 -6.2062 -6.2062 -6.1697 -6.1697 -5.3575 -5.3575 -5.3437 -5.3437 -5.3065 -5.3065 -5.2964 -5.2964 -1.5828 -1.5828 -1.3820 -1.3820 -1.1574 -1.1574 -0.7846 -0.7846 -0.7050 -0.7050 -0.5745 -0.5745 0.1798 0.1798 0.1861 0.1861 0.3425 0.3425 1.5195 1.5195 1.5604 1.5604 1.7043 1.7043 1.7227 1.7227 1.7260 1.7260 1.9600 1.9600 2.0445 2.0445 2.1929 2.1929 2.2499 2.2499 2.2748 2.2748 2.3276 2.3276 2.5587 2.5587 3.9453 3.9453 4.3439 4.3439 9.2758 9.2758 9.9645 9.9645 10.1861 10.1861 10.2754 10.2754 10.5410 10.5410 10.9603 10.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2887-0.7144 ( 12861 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4707 -21.4707 -21.4692 -21.4692 -11.0596 -11.0596 -10.6865 -10.6865 -10.5510 -10.5510 -10.5412 -10.5412 -10.5086 -10.5086 -10.4562 -10.4562 -6.1751 -6.1751 -6.1640 -6.1640 -5.3236 -5.3236 -5.3060 -5.3060 -5.2963 -5.2963 -5.2837 -5.2837 -1.6364 -1.6364 -1.4494 -1.4494 -0.9328 -0.9328 -0.7685 -0.7685 -0.6870 -0.6870 -0.5454 -0.5454 0.0661 0.0661 0.4305 0.4305 0.5314 0.5314 1.3065 1.3065 1.4208 1.4208 1.4990 1.4990 1.6119 1.6119 1.7307 1.7307 1.9757 1.9757 2.0074 2.0074 2.0553 2.0553 2.0807 2.0807 2.2253 2.2253 2.3384 2.3384 2.4159 2.4159 3.8152 3.8152 4.2192 4.2192 10.2077 10.2077 10.7243 10.7243 10.7671 10.7671 10.9076 10.9076 10.9945 10.9945 11.4366 11.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2887-0.4082 ( 12882 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4710 -21.4710 -21.4689 -21.4689 -11.0786 -11.0786 -10.6797 -10.6797 -10.5605 -10.5605 -10.5202 -10.5202 -10.4822 -10.4822 -10.4694 -10.4694 -6.1851 -6.1851 -6.1665 -6.1665 -5.3369 -5.3369 -5.3096 -5.3096 -5.3070 -5.3070 -5.2878 -5.2878 -1.5321 -1.5321 -1.5071 -1.5071 -1.0302 -1.0302 -0.7525 -0.7525 -0.7070 -0.7070 -0.5612 -0.5612 0.0771 0.0771 0.2803 0.2803 0.5940 0.5940 1.3310 1.3310 1.4821 1.4821 1.5140 1.5140 1.6212 1.6212 1.7684 1.7684 2.0082 2.0082 2.1221 2.1221 2.1476 2.1476 2.1768 2.1768 2.2033 2.2033 2.2753 2.2753 2.3599 2.3599 4.0573 4.0573 4.0981 4.0981 9.8744 9.8744 10.4764 10.4764 10.6186 10.6186 10.6577 10.6577 10.7368 10.7369 11.0173 11.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 12860 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4700 -21.4700 -21.4700 -21.4700 -11.0710 -11.0710 -10.7147 -10.7147 -10.5187 -10.5187 -10.5183 -10.5183 -10.4890 -10.4890 -10.4786 -10.4786 -6.1784 -6.1784 -6.1740 -6.1740 -5.3361 -5.3361 -5.3264 -5.3264 -5.2891 -5.2891 -5.2881 -5.2881 -1.5114 -1.5114 -1.5042 -1.5042 -1.0610 -1.0610 -0.7053 -0.7053 -0.6892 -0.6892 -0.5420 -0.5420 -0.2212 -0.2212 0.5808 0.5808 0.5881 0.5881 1.2115 1.2115 1.3932 1.3932 1.3959 1.3959 1.8624 1.8624 2.0273 2.0273 2.0504 2.0504 2.0650 2.0650 2.1163 2.1163 2.1275 2.1275 2.1548 2.1548 2.2065 2.2065 2.2992 2.2992 4.1025 4.1025 4.1073 4.1073 10.0482 10.0482 10.1308 10.1308 10.6728 10.6728 10.8984 10.8986 10.9069 10.9071 11.0323 11.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 12861 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4707 -21.4707 -21.4692 -21.4692 -11.0596 -11.0596 -10.6865 -10.6865 -10.5510 -10.5510 -10.5412 -10.5412 -10.5086 -10.5086 -10.4562 -10.4562 -6.1751 -6.1751 -6.1640 -6.1640 -5.3236 -5.3236 -5.3060 -5.3060 -5.2963 -5.2963 -5.2837 -5.2837 -1.6364 -1.6364 -1.4494 -1.4494 -0.9328 -0.9328 -0.7685 -0.7685 -0.6870 -0.6870 -0.5454 -0.5454 0.0661 0.0661 0.4305 0.4305 0.5314 0.5314 1.3065 1.3065 1.4208 1.4208 1.4990 1.4990 1.6119 1.6119 1.7307 1.7307 1.9757 1.9757 2.0074 2.0074 2.0553 2.0553 2.0807 2.0807 2.2253 2.2253 2.3384 2.3384 2.4159 2.4159 3.8152 3.8152 4.2192 4.2192 10.2077 10.2077 10.7243 10.7243 10.7671 10.7671 10.9076 10.9076 10.9945 10.9945 11.4366 11.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 12848 PWs) bands (ev): -82.2268 -82.2268 -50.9925 -50.9925 -46.5002 -46.5002 -46.5002 -46.5002 -21.4709 -21.4709 -21.4688 -21.4688 -11.0491 -11.0491 -10.6290 -10.6290 -10.5753 -10.5753 -10.5638 -10.5638 -10.5575 -10.5575 -10.4411 -10.4411 -6.1695 -6.1695 -6.1568 -6.1568 -5.3178 -5.3178 -5.2956 -5.2956 -5.2883 -5.2883 -5.2757 -5.2757 -1.7438 -1.7438 -1.3840 -1.3840 -0.8490 -0.8490 -0.7769 -0.7769 -0.6584 -0.6584 -0.5198 -0.5198 0.2568 0.2568 0.2688 0.2688 0.5555 0.5555 1.2203 1.2203 1.5223 1.5223 1.5668 1.5668 1.5974 1.5974 1.6277 1.6277 1.7960 1.7960 1.8403 1.8403 1.9724 1.9724 2.0559 2.0559 2.2631 2.2631 2.3920 2.3920 2.5474 2.5474 3.5042 3.5042 4.3396 4.3396 10.3823 10.3823 10.7799 10.7799 11.0307 11.0307 11.1043 11.1044 11.6462 11.6462 11.7793 11.7796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 12861 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4707 -21.4707 -21.4692 -21.4692 -11.0596 -11.0596 -10.6865 -10.6865 -10.5510 -10.5510 -10.5412 -10.5412 -10.5086 -10.5086 -10.4562 -10.4562 -6.1751 -6.1751 -6.1640 -6.1640 -5.3236 -5.3236 -5.3060 -5.3060 -5.2963 -5.2963 -5.2837 -5.2837 -1.6364 -1.6364 -1.4494 -1.4494 -0.9328 -0.9328 -0.7685 -0.7685 -0.6870 -0.6870 -0.5454 -0.5454 0.0661 0.0661 0.4305 0.4305 0.5314 0.5314 1.3065 1.3065 1.4208 1.4208 1.4990 1.4990 1.6119 1.6119 1.7307 1.7307 1.9757 1.9757 2.0074 2.0074 2.0553 2.0553 2.0807 2.0807 2.2253 2.2253 2.3384 2.3384 2.4159 2.4159 3.8152 3.8152 4.2192 4.2192 10.2077 10.2077 10.7243 10.7243 10.7671 10.7671 10.9076 10.9076 10.9945 10.9945 11.4366 11.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 12882 PWs) bands (ev): -82.2268 -82.2268 -50.9926 -50.9926 -46.5002 -46.5002 -46.5002 -46.5002 -21.4710 -21.4710 -21.4689 -21.4689 -11.0786 -11.0786 -10.6797 -10.6797 -10.5605 -10.5605 -10.5202 -10.5202 -10.4822 -10.4822 -10.4694 -10.4694 -6.1851 -6.1851 -6.1665 -6.1665 -5.3369 -5.3369 -5.3096 -5.3096 -5.3070 -5.3070 -5.2878 -5.2878 -1.5321 -1.5321 -1.5071 -1.5071 -1.0302 -1.0302 -0.7525 -0.7525 -0.7070 -0.7070 -0.5612 -0.5612 0.0771 0.0771 0.2803 0.2803 0.5940 0.5940 1.3310 1.3310 1.4821 1.4821 1.5140 1.5140 1.6212 1.6212 1.7684 1.7684 2.0082 2.0082 2.1221 2.1221 2.1476 2.1476 2.1768 2.1768 2.2033 2.2033 2.2753 2.2753 2.3599 2.3599 4.0573 4.0573 4.0981 4.0981 9.8744 9.8744 10.4764 10.4764 10.6186 10.6186 10.6577 10.6577 10.7368 10.7369 11.0173 11.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 12808 PWs) bands (ev): -82.2267 -82.2267 -50.9925 -50.9925 -46.5002 -46.5002 -46.5002 -46.5002 -21.4699 -21.4699 -21.4699 -21.4699 -11.0372 -11.0372 -10.6960 -10.6960 -10.5693 -10.5693 -10.5594 -10.5594 -10.4886 -10.4886 -10.4649 -10.4649 -6.1638 -6.1638 -6.1626 -6.1626 -5.3017 -5.3017 -5.3006 -5.3006 -5.2899 -5.2899 -5.2864 -5.2864 -1.6590 -1.6590 -1.4777 -1.4777 -0.8063 -0.8063 -0.7617 -0.7617 -0.7250 -0.7250 -0.5467 -0.5467 0.3329 0.3329 0.3752 0.3752 0.4052 0.4052 1.3625 1.3625 1.3993 1.3993 1.5277 1.5277 1.5355 1.5355 1.6040 1.6040 1.8189 1.8189 1.8537 1.8537 2.1037 2.1037 2.1662 2.1662 2.2723 2.2723 2.3061 2.3061 2.3785 2.3785 3.7600 3.7600 4.1670 4.1670 10.9184 10.9184 10.9228 10.9228 11.0828 11.0828 11.2494 11.2495 11.3199 11.3200 11.4687 11.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 2.9886 ev ! total energy = -586.26291651 Ry Harris-Foulkes estimate = -586.26291651 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -309.83761279 Ry hartree contribution = 180.78500388 Ry xc contribution = -134.35822323 Ry ewald contribution = -322.85208437 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Rb2PdCl6.save init_run : 2.38s CPU 2.68s WALL ( 1 calls) electrons : 67.25s CPU 70.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.70s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 54.60s CPU 55.15s WALL ( 10 calls) sum_band : 10.26s CPU 11.56s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.17s CPU 0.18s WALL ( 10 calls) newd : 2.18s CPU 3.44s WALL ( 10 calls) mix_rho : 0.10s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 273 calls) cegterg : 52.45s CPU 52.94s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.35s WALL ( 130 calls) addusdens : 1.38s CPU 2.60s WALL ( 10 calls) Called by *egterg: h_psi : 34.77s CPU 35.28s WALL ( 626 calls) s_psi : 2.42s CPU 2.39s WALL ( 626 calls) g_psi : 0.03s CPU 0.04s WALL ( 483 calls) cdiaghg : 12.00s CPU 11.98s WALL ( 600 calls) cegterg:over : 1.84s CPU 1.83s WALL ( 483 calls) cegterg:upda : 1.27s CPU 1.30s WALL ( 483 calls) cegterg:last : 0.47s CPU 0.48s WALL ( 130 calls) cdiaghg:chol : 0.46s CPU 0.52s WALL ( 600 calls) cdiaghg:inve : 0.45s CPU 0.36s WALL ( 600 calls) cdiaghg:para : 0.73s CPU 0.76s WALL ( 1200 calls) Called by h_psi: h_psi:vloc : 29.66s CPU 30.06s WALL ( 626 calls) h_psi:vnl : 5.04s CPU 5.14s WALL ( 626 calls) add_vuspsi : 2.68s CPU 2.73s WALL ( 626 calls) General routines calbec : 3.23s CPU 3.27s WALL ( 756 calls) fft : 0.44s CPU 0.45s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 33.32s CPU 33.71s WALL ( 155488 calls) interpolate : 0.14s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 20.93s CPU 21.22s WALL ( 155872 calls) PWSCF : 1m15.71s CPU 1m21.15s WALL This run was terminated on: 9:33:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=