Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:43:24 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 119 70 19 7322 3280 464 Max 120 71 20 7328 3308 468 Sum 8617 5065 1369 527395 237377 33487 bravais-lattice index = 14 lattice parameter (alat) = 15.1422 a.u. unit-cell volume = 2455.0267 (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 = 80.0000 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)= 15.142250 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 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 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 I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 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= 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: 527395 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 237377 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 836, 94) NL pseudopotentials 2.31 Mb ( 418, 362) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7328) G-vector shells 0.01 Mb ( 1848) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.80 Mb ( 836, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 1.04 Mb ( 362, 2, 94) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 77.92276, renormalised to 78.00000 Starting wfc are 88 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 7.4 secs per-process dynamical memory: 151.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 2.4 total cpu time spent up to now is 33.4 secs total energy = -539.02471734 Ry Harris-Foulkes estimate = -539.29854755 Ry estimated scf accuracy < 0.36462933 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 5.5 total cpu time spent up to now is 50.4 secs total energy = -538.68149580 Ry Harris-Foulkes estimate = -539.68590768 Ry estimated scf accuracy < 3.83229342 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 3.8 total cpu time spent up to now is 64.7 secs total energy = -539.19982570 Ry Harris-Foulkes estimate = -539.21703899 Ry estimated scf accuracy < 0.06993014 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-05, avg # of iterations = 5.8 total cpu time spent up to now is 77.8 secs total energy = -539.20716877 Ry Harris-Foulkes estimate = -539.20767251 Ry estimated scf accuracy < 0.00167801 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 11.2 total cpu time spent up to now is 134.7 secs total energy = -539.20763478 Ry Harris-Foulkes estimate = -539.20778692 Ry estimated scf accuracy < 0.00034147 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 147.5 secs total energy = -539.20770922 Ry Harris-Foulkes estimate = -539.20771843 Ry estimated scf accuracy < 0.00004091 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-08, avg # of iterations = 2.8 total cpu time spent up to now is 160.0 secs total energy = -539.20771701 Ry Harris-Foulkes estimate = -539.20771710 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-10, avg # of iterations = 4.7 total cpu time spent up to now is 178.9 secs total energy = -539.20771781 Ry Harris-Foulkes estimate = -539.20771782 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-11, avg # of iterations = 2.2 total cpu time spent up to now is 191.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29627 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8761 -14.8761 -14.8660 -14.8660 -8.0804 -8.0804 -7.3741 -7.3741 -7.3637 -7.3637 -7.3637 -7.3637 -7.1703 -7.1703 -7.1703 -7.1703 -3.7496 -3.7496 -3.6851 -3.6851 -2.4103 -2.4103 -2.4103 -2.4103 -2.2813 -2.2813 -2.2813 -2.2813 -0.3254 -0.3254 0.2774 0.2774 0.2774 0.2774 0.6265 0.6265 0.6265 0.6265 0.8721 0.8721 1.1728 1.1728 1.1728 1.1728 1.5526 1.5526 2.7114 2.7114 2.7114 2.7114 3.0081 3.0081 3.1377 3.1377 3.1377 3.1377 3.1386 3.1386 3.5489 3.5489 3.8264 3.8264 4.3247 4.3247 4.3247 4.3247 4.3991 4.3991 4.3991 4.3991 5.5478 5.5478 5.5478 5.5478 7.9849 7.9849 8.5314 8.5314 8.5314 8.5314 8.7789 8.7789 9.0728 9.0728 9.4406 9.4407 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 0.9931 0.9931 0.9931 0.9931 0.3784 0.3784 0.3784 0.3784 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 ( 29705 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8744 -14.8744 -14.8672 -14.8672 -8.0343 -8.0343 -7.4547 -7.4547 -7.3476 -7.3476 -7.3408 -7.3408 -7.2020 -7.2020 -7.2009 -7.2009 -3.7128 -3.7128 -3.6697 -3.6697 -2.3671 -2.3671 -2.3230 -2.3230 -2.2726 -2.2726 -2.2399 -2.2399 -0.1184 -0.1184 0.1985 0.1985 0.2139 0.2139 0.5872 0.5872 0.6255 0.6255 0.8833 0.8833 1.0714 1.0714 1.3816 1.3816 1.7315 1.7315 2.5809 2.5809 2.6965 2.6965 2.9004 2.9004 2.9573 2.9573 3.0386 3.0386 3.2002 3.2002 3.5189 3.5189 3.6043 3.6043 3.9224 3.9224 4.0601 4.0601 4.2276 4.2276 4.2528 4.2528 5.2787 5.2787 5.4113 5.4113 8.4348 8.4348 8.9330 8.9330 8.9470 8.9470 9.3678 9.3678 9.4397 9.4397 9.8212 9.8213 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 ( 29664 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8705 -14.8705 -14.8705 -14.8705 -7.9710 -7.9710 -7.5579 -7.5579 -7.3043 -7.3043 -7.2964 -7.2964 -7.2541 -7.2541 -7.2529 -7.2529 -3.6694 -3.6694 -3.6618 -3.6618 -2.3053 -2.3053 -2.2817 -2.2817 -2.2164 -2.2164 -2.2116 -2.2116 0.0957 0.0957 0.1363 0.1363 0.1804 0.1804 0.6046 0.6046 0.6271 0.6271 0.8864 0.8864 0.9128 0.9128 1.5855 1.5855 2.0226 2.0226 2.3584 2.3584 2.7238 2.7238 2.7915 2.7915 2.8047 2.8047 2.8756 2.8756 3.2367 3.2367 3.2926 3.2926 3.5757 3.5757 3.6783 3.6783 3.6936 3.6936 3.9742 3.9742 4.1717 4.1717 5.0872 5.0872 5.3308 5.3308 9.0897 9.0897 9.4801 9.4801 9.5634 9.5634 9.5948 9.5948 9.7323 9.7323 9.7581 9.7581 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 ( 29705 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8744 -14.8744 -14.8672 -14.8672 -8.0343 -8.0343 -7.4547 -7.4547 -7.3476 -7.3476 -7.3408 -7.3408 -7.2020 -7.2020 -7.2009 -7.2009 -3.7128 -3.7128 -3.6697 -3.6697 -2.3671 -2.3671 -2.3230 -2.3230 -2.2726 -2.2726 -2.2399 -2.2399 -0.1184 -0.1184 0.1985 0.1985 0.2139 0.2139 0.5872 0.5872 0.6255 0.6255 0.8833 0.8833 1.0714 1.0714 1.3816 1.3816 1.7315 1.7315 2.5809 2.5809 2.6965 2.6965 2.9004 2.9004 2.9573 2.9573 3.0386 3.0386 3.2002 3.2002 3.5189 3.5189 3.6043 3.6043 3.9224 3.9224 4.0601 4.0601 4.2276 4.2276 4.2528 4.2528 5.2787 5.2787 5.4113 5.4113 8.4348 8.4348 8.9330 8.9330 8.9470 8.9470 9.3678 9.3678 9.4397 9.4397 9.8212 9.8212 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 ( 29706 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8741 -14.8741 -14.8674 -14.8674 -8.0212 -8.0212 -7.3952 -7.3952 -7.3831 -7.3831 -7.3795 -7.3795 -7.2551 -7.2551 -7.1656 -7.1656 -3.7007 -3.7007 -3.6639 -3.6639 -2.3343 -2.3343 -2.3157 -2.3157 -2.2567 -2.2567 -2.2355 -2.2355 -0.0877 -0.0877 0.1494 0.1494 0.2760 0.2760 0.5521 0.5521 0.6318 0.6318 0.8877 0.8877 1.1792 1.1792 1.3747 1.3747 1.6945 1.6945 2.5865 2.5865 2.6201 2.6201 2.9272 2.9272 2.9454 2.9454 3.0880 3.0880 3.1047 3.1047 3.5068 3.5068 3.5159 3.5159 3.8103 3.8103 3.9519 3.9519 4.1697 4.1697 4.2852 4.2852 4.9430 4.9430 5.5148 5.5148 8.6380 8.6380 9.0471 9.0471 9.2577 9.2577 9.5096 9.5096 9.7101 9.7101 9.8055 9.8055 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 0.9996 0.9996 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 ( 29668 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8716 -14.8716 -14.8693 -14.8693 -7.9596 -7.9596 -7.5110 -7.5110 -7.3636 -7.3636 -7.3481 -7.3481 -7.2806 -7.2806 -7.1927 -7.1927 -3.6613 -3.6613 -3.6515 -3.6515 -2.2749 -2.2749 -2.2492 -2.2492 -2.2260 -2.2260 -2.2065 -2.2065 -0.0098 -0.0098 0.2009 0.2009 0.2754 0.2754 0.5369 0.5369 0.6242 0.6242 0.9037 0.9037 1.1501 1.1501 1.5115 1.5115 1.8933 1.8933 2.3764 2.3764 2.5893 2.5893 2.7913 2.7913 2.8380 2.8380 2.9988 2.9988 3.2019 3.2019 3.2622 3.2622 3.4273 3.4273 3.5676 3.5676 3.7255 3.7255 3.9271 3.9271 4.1057 4.1057 4.7894 4.7894 5.3411 5.3411 9.3168 9.3168 9.6947 9.6947 9.8653 9.8653 9.8910 9.8910 10.0903 10.0903 10.3874 10.3875 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 ( 29650 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8722 -14.8722 -14.8689 -14.8689 -7.9780 -7.9780 -7.5071 -7.5071 -7.3864 -7.3864 -7.3023 -7.3023 -7.2513 -7.2513 -7.2116 -7.2116 -3.6749 -3.6749 -3.6556 -3.6556 -2.3029 -2.3029 -2.2537 -2.2537 -2.2454 -2.2454 -2.2173 -2.2173 0.0993 0.0993 0.1262 0.1262 0.1706 0.1706 0.5597 0.5597 0.6171 0.6171 0.8967 0.8967 1.1714 1.1714 1.4100 1.4100 1.9086 1.9086 2.4348 2.4348 2.6645 2.6645 2.7528 2.7528 2.8469 2.8469 2.9979 2.9979 3.2207 3.2207 3.2967 3.2967 3.5294 3.5294 3.6556 3.6556 3.8422 3.8422 3.9779 3.9779 4.0810 4.0810 5.0673 5.0673 5.2270 5.2270 8.9928 8.9928 9.4889 9.4889 9.6361 9.6361 9.7709 9.7709 10.1883 10.1883 10.2332 10.2333 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 ( 29664 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8705 -14.8705 -14.8705 -14.8705 -7.9710 -7.9710 -7.5579 -7.5579 -7.3043 -7.3043 -7.2964 -7.2964 -7.2541 -7.2541 -7.2529 -7.2529 -3.6694 -3.6694 -3.6618 -3.6618 -2.3053 -2.3053 -2.2817 -2.2817 -2.2164 -2.2164 -2.2116 -2.2116 0.0957 0.0957 0.1363 0.1363 0.1804 0.1804 0.6046 0.6046 0.6271 0.6271 0.8864 0.8864 0.9128 0.9128 1.5855 1.5855 2.0226 2.0226 2.3584 2.3584 2.7238 2.7238 2.7915 2.7915 2.8047 2.8047 2.8756 2.8756 3.2367 3.2367 3.2926 3.2926 3.5757 3.5757 3.6783 3.6783 3.6936 3.6936 3.9742 3.9742 4.1717 4.1717 5.0872 5.0872 5.3308 5.3308 9.0897 9.0897 9.4801 9.4801 9.5634 9.5634 9.5948 9.5948 9.7323 9.7323 9.7581 9.7581 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 ( 29668 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8716 -14.8716 -14.8693 -14.8693 -7.9596 -7.9596 -7.5110 -7.5110 -7.3636 -7.3636 -7.3481 -7.3481 -7.2806 -7.2806 -7.1927 -7.1927 -3.6613 -3.6613 -3.6515 -3.6515 -2.2749 -2.2749 -2.2492 -2.2492 -2.2260 -2.2260 -2.2065 -2.2065 -0.0098 -0.0098 0.2009 0.2009 0.2754 0.2754 0.5369 0.5369 0.6242 0.6242 0.9037 0.9037 1.1501 1.1501 1.5115 1.5115 1.8933 1.8933 2.3764 2.3764 2.5893 2.5893 2.7913 2.7913 2.8380 2.8380 2.9988 2.9988 3.2019 3.2019 3.2622 3.2622 3.4273 3.4273 3.5676 3.5676 3.7255 3.7255 3.9271 3.9271 4.1057 4.1057 4.7894 4.7894 5.3411 5.3411 9.3168 9.3168 9.6947 9.6947 9.8653 9.8653 9.8910 9.8910 10.0903 10.0903 10.3874 10.3875 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 ( 29698 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8720 -14.8720 -14.8687 -14.8687 -7.9485 -7.9485 -7.3999 -7.3999 -7.3949 -7.3949 -7.3875 -7.3875 -7.3832 -7.3832 -7.1609 -7.1609 -3.6512 -3.6512 -3.6437 -3.6437 -2.2556 -2.2556 -2.2326 -2.2326 -2.2116 -2.2116 -2.1919 -2.1919 -0.1160 -0.1160 0.2734 0.2734 0.4438 0.4438 0.4549 0.4549 0.6449 0.6449 0.9171 0.9171 1.1747 1.1747 1.5855 1.5855 1.8126 1.8126 2.3459 2.3459 2.4689 2.4689 2.9043 2.9043 2.9398 2.9398 2.9993 2.9993 3.1173 3.1173 3.2235 3.2235 3.2392 3.2392 3.4428 3.4428 3.6586 3.6586 3.9394 3.9394 4.1673 4.1673 4.3967 4.3967 5.4912 5.4912 9.6411 9.6411 9.8298 9.8298 9.8882 9.8882 10.2179 10.2179 10.2418 10.2418 10.2470 10.2470 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 0.4199 0.4199 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 ( 29668 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8716 -14.8716 -14.8693 -14.8693 -7.9596 -7.9596 -7.5110 -7.5110 -7.3636 -7.3636 -7.3481 -7.3481 -7.2806 -7.2806 -7.1927 -7.1927 -3.6613 -3.6613 -3.6515 -3.6515 -2.2749 -2.2749 -2.2492 -2.2492 -2.2260 -2.2260 -2.2065 -2.2065 -0.0098 -0.0098 0.2009 0.2009 0.2754 0.2754 0.5369 0.5369 0.6242 0.6242 0.9037 0.9037 1.1501 1.1501 1.5115 1.5115 1.8933 1.8933 2.3764 2.3764 2.5893 2.5893 2.7913 2.7913 2.8380 2.8380 2.9988 2.9988 3.2019 3.2019 3.2622 3.2622 3.4273 3.4273 3.5676 3.5676 3.7255 3.7255 3.9271 3.9271 4.1057 4.1057 4.7894 4.7894 5.3411 5.3411 9.3168 9.3168 9.6947 9.6947 9.8653 9.8653 9.8910 9.8910 10.0903 10.0903 10.3875 10.3875 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 ( 29650 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8722 -14.8722 -14.8689 -14.8689 -7.9780 -7.9780 -7.5071 -7.5071 -7.3864 -7.3864 -7.3023 -7.3023 -7.2513 -7.2513 -7.2116 -7.2116 -3.6749 -3.6749 -3.6556 -3.6556 -2.3029 -2.3029 -2.2537 -2.2537 -2.2454 -2.2454 -2.2173 -2.2173 0.0993 0.0993 0.1262 0.1262 0.1706 0.1706 0.5597 0.5597 0.6171 0.6171 0.8967 0.8967 1.1714 1.1714 1.4100 1.4100 1.9086 1.9086 2.4348 2.4348 2.6645 2.6645 2.7528 2.7528 2.8469 2.8469 2.9979 2.9979 3.2207 3.2207 3.2967 3.2967 3.5294 3.5294 3.6556 3.6556 3.8422 3.8422 3.9779 3.9779 4.0810 4.0810 5.0673 5.0673 5.2270 5.2270 8.9928 8.9928 9.4889 9.4889 9.6361 9.6361 9.7709 9.7709 10.1882 10.1883 10.2332 10.2333 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 ( 29716 PWs) bands (ev): -80.6349 -80.6349 -49.4376 -49.4376 -44.9605 -44.9605 -44.9605 -44.9605 -14.8703 -14.8703 -14.8703 -14.8703 -7.9381 -7.9381 -7.5041 -7.5041 -7.3938 -7.3938 -7.3874 -7.3874 -7.2324 -7.2324 -7.2184 -7.2184 -3.6480 -3.6480 -3.6473 -3.6473 -2.2354 -2.2354 -2.2341 -2.2341 -2.2156 -2.2156 -2.2110 -2.2110 -0.0150 -0.0150 0.1498 0.1498 0.4125 0.4125 0.5259 0.5259 0.5919 0.5919 0.8979 0.8979 1.3071 1.3071 1.4805 1.4805 1.8499 1.8499 2.3251 2.3251 2.5433 2.5433 2.7550 2.7550 2.8282 2.8282 3.1304 3.1304 3.1346 3.1346 3.1860 3.1860 3.3687 3.3687 3.4653 3.4653 3.6807 3.6807 3.9124 3.9124 3.9714 3.9714 4.7330 4.7330 5.2441 5.2441 9.6056 9.6056 10.2042 10.2042 10.2378 10.2378 10.2516 10.2516 10.4040 10.4040 10.4409 10.4409 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 4.3923 ev ! total energy = -539.20771782 Ry Harris-Foulkes estimate = -539.20771782 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -289.79993662 Ry hartree contribution = 171.18610785 Ry xc contribution = -138.18097050 Ry ewald contribution = -282.41281000 Ry smearing contrib. (-TS) = -0.00010855 Ry convergence has been achieved in 9 iterations Writing output data file Cs2PdI6.save init_run : 4.72s CPU 4.94s WALL ( 1 calls) electrons : 175.80s CPU 184.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 3.54s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 152.54s CPU 159.14s WALL ( 10 calls) sum_band : 19.08s CPU 20.21s WALL ( 10 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.24s CPU 0.24s WALL ( 10 calls) newd : 3.94s CPU 5.12s WALL ( 10 calls) mix_rho : 0.16s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.45s WALL ( 273 calls) cegterg : 144.13s CPU 145.01s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.09s WALL ( 130 calls) addusdens : 1.72s CPU 2.73s WALL ( 10 calls) Called by *egterg: h_psi : 115.40s CPU 116.25s WALL ( 757 calls) s_psi : 4.03s CPU 4.07s WALL ( 757 calls) g_psi : 0.13s CPU 0.11s WALL ( 614 calls) cdiaghg : 16.43s CPU 16.47s WALL ( 731 calls) cegterg:over : 4.07s CPU 4.04s WALL ( 614 calls) cegterg:upda : 3.68s CPU 3.74s WALL ( 614 calls) cegterg:last : 1.08s CPU 1.08s WALL ( 130 calls) cdiaghg:chol : 0.67s CPU 0.71s WALL ( 731 calls) cdiaghg:inve : 0.51s CPU 0.51s WALL ( 731 calls) cdiaghg:para : 1.10s CPU 1.05s WALL ( 1462 calls) Called by h_psi: h_psi:vloc : 104.74s CPU 105.61s WALL ( 757 calls) h_psi:vnl : 10.45s CPU 10.45s WALL ( 757 calls) add_vuspsi : 5.49s CPU 5.46s WALL ( 757 calls) General routines calbec : 6.58s CPU 6.60s WALL ( 887 calls) fft : 0.80s CPU 0.79s WALL ( 304 calls) ffts : 0.09s CPU 0.09s WALL ( 80 calls) fftw : 113.25s CPU 114.21s WALL ( 160672 calls) interpolate : 0.24s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 67.72s CPU 68.31s WALL ( 161056 calls) PWSCF : 3m 8.52s CPU 3m19.72s WALL This run was terminated on: 14:46:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=