Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:35 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 97 58 16 3830 1790 268 Max 98 59 17 3836 1805 273 Sum 3511 2107 595 137975 64767 9721 bravais-lattice index = 14 lattice parameter (alat) = 11.8604 a.u. unit-cell volume = 1179.7457 (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 = 55.0000 Ry charge density cutoff = 364.0000 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)= 11.860449 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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. # 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Rh 17.00 102.90550 Rh( 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: 137975 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 452, 104) NL pseudopotentials 0.76 Mb ( 226, 220) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 3832) G-vector shells 0.01 Mb ( 809) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.87 Mb ( 452, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.70 Mb ( 220, 2, 104) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 85.93498, renormalised to 86.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 16.2 secs total energy = -696.15172877 Ry Harris-Foulkes estimate = -696.94963273 Ry estimated scf accuracy < 1.10380659 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 4.3 total cpu time spent up to now is 25.9 secs total energy = -696.11402290 Ry Harris-Foulkes estimate = -697.18564288 Ry estimated scf accuracy < 2.53117149 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.5 secs total energy = -696.64137486 Ry Harris-Foulkes estimate = -696.71156510 Ry estimated scf accuracy < 0.17045903 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.1 total cpu time spent up to now is 40.9 secs total energy = -696.67116510 Ry Harris-Foulkes estimate = -696.67272325 Ry estimated scf accuracy < 0.00617784 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 9.1 total cpu time spent up to now is 53.7 secs total energy = -696.67230462 Ry Harris-Foulkes estimate = -696.67231434 Ry estimated scf accuracy < 0.00006768 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 2.5 total cpu time spent up to now is 61.6 secs total energy = -696.67232162 Ry Harris-Foulkes estimate = -696.67232110 Ry estimated scf accuracy < 0.00000291 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 2.5 total cpu time spent up to now is 70.1 secs total energy = -696.67232257 Ry Harris-Foulkes estimate = -696.67232253 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 77.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -73.0592 -73.0592 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8304 -22.8304 -20.4221 -20.4221 -20.3845 -20.3845 -17.3930 -17.3930 -17.1736 -17.1736 -17.1736 -17.1736 -17.1183 -17.1183 -17.0882 -17.0882 -17.0882 -17.0882 -6.6044 -6.6044 -6.3465 -6.3465 -6.3465 -6.3465 -5.2374 -5.2374 -5.0619 -5.0619 -4.4114 -4.4114 -4.4114 -4.4114 -4.1951 -4.1951 -4.1951 -4.1951 -0.6724 -0.6724 -0.6724 -0.6724 -0.3953 -0.3953 0.3919 0.3919 0.3945 0.3945 0.3945 0.3945 0.9036 0.9036 0.9864 0.9864 0.9864 0.9864 1.7735 1.7735 1.7735 1.7735 1.8019 1.8019 1.8468 1.8468 1.9289 1.9289 1.9289 1.9289 2.2315 2.2315 2.2627 2.2627 2.2627 2.2627 5.0520 5.0520 5.0520 5.0520 5.2808 5.2808 7.5714 7.5714 7.5714 7.5714 9.1297 9.1297 11.7019 11.7019 11.7019 11.7020 12.3645 12.3645 12.3837 12.3837 12.3837 12.3837 13.2789 13.2790 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 ( 8075 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8298 -22.8298 -20.4175 -20.4175 -20.3870 -20.3870 -17.4150 -17.4150 -17.1859 -17.1859 -17.1854 -17.1854 -17.1048 -17.1048 -17.0765 -17.0765 -17.0737 -17.0737 -6.6085 -6.6085 -6.3542 -6.3542 -6.3531 -6.3531 -5.2039 -5.2039 -5.0674 -5.0674 -4.3805 -4.3805 -4.3583 -4.3583 -4.2050 -4.2050 -4.1940 -4.1940 -0.5955 -0.5955 -0.5927 -0.5927 -0.2837 -0.2837 0.3356 0.3356 0.3937 0.3937 0.3995 0.3995 0.8204 0.8204 0.8954 0.8954 0.9218 0.9218 1.7163 1.7163 1.7245 1.7245 1.7365 1.7365 1.8109 1.8109 1.8467 1.8467 1.8866 1.8866 2.1920 2.1920 2.2205 2.2205 2.2302 2.2302 5.0702 5.0702 5.0796 5.0796 5.3054 5.3054 7.6232 7.6232 7.6238 7.6238 9.5513 9.5513 11.9289 11.9289 11.9328 11.9328 12.3324 12.3324 12.5760 12.5760 12.5860 12.5861 13.1287 13.1288 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 ( 8099 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8289 -22.8289 -20.4064 -20.4064 -20.3947 -20.3947 -17.4470 -17.4470 -17.2006 -17.2006 -17.2003 -17.2003 -17.0886 -17.0886 -17.0616 -17.0616 -17.0534 -17.0534 -6.6153 -6.6153 -6.3665 -6.3665 -6.3637 -6.3637 -5.1380 -5.1380 -5.0879 -5.0879 -4.3093 -4.3093 -4.2582 -4.2582 -4.2419 -4.2419 -4.2017 -4.2017 -0.4497 -0.4497 -0.4415 -0.4415 -0.0444 -0.0444 0.2508 0.2508 0.3928 0.3928 0.4129 0.4129 0.6012 0.6012 0.7490 0.7490 0.7886 0.7886 1.4815 1.4815 1.6205 1.6205 1.6224 1.6224 1.7949 1.7949 1.8351 1.8351 1.8624 1.8624 2.1217 2.1217 2.1503 2.1503 2.1714 2.1714 5.0987 5.0987 5.1218 5.1218 5.3438 5.3438 7.7055 7.7055 7.7071 7.7071 10.5834 10.5834 11.7559 11.7559 12.5159 12.5159 12.5306 12.5306 12.9519 12.9519 12.9527 12.9527 13.0445 13.0445 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 ( 8075 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8298 -22.8298 -20.4175 -20.4175 -20.3870 -20.3870 -17.4150 -17.4150 -17.1859 -17.1859 -17.1854 -17.1854 -17.1048 -17.1048 -17.0765 -17.0765 -17.0737 -17.0737 -6.6085 -6.6085 -6.3542 -6.3542 -6.3531 -6.3531 -5.2039 -5.2039 -5.0674 -5.0674 -4.3805 -4.3805 -4.3583 -4.3583 -4.2050 -4.2050 -4.1940 -4.1940 -0.5955 -0.5955 -0.5927 -0.5927 -0.2837 -0.2837 0.3356 0.3356 0.3937 0.3937 0.3995 0.3995 0.8204 0.8204 0.8954 0.8954 0.9218 0.9218 1.7163 1.7163 1.7245 1.7245 1.7365 1.7365 1.8109 1.8109 1.8467 1.8467 1.8866 1.8866 2.1920 2.1920 2.2205 2.2205 2.2302 2.2302 5.0702 5.0702 5.0796 5.0796 5.3054 5.3054 7.6232 7.6232 7.6238 7.6238 9.5513 9.5513 11.9289 11.9289 11.9328 11.9328 12.3324 12.3324 12.5760 12.5760 12.5860 12.5861 13.1287 13.1297 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 ( 8112 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8297 -22.8297 -20.4165 -20.4165 -20.3874 -20.3874 -17.4166 -17.4166 -17.1899 -17.1899 -17.1728 -17.1728 -17.1140 -17.1140 -17.0899 -17.0899 -17.0610 -17.0610 -6.6065 -6.6065 -6.3572 -6.3572 -6.3466 -6.3466 -5.1941 -5.1941 -5.0682 -5.0682 -4.3770 -4.3770 -4.3362 -4.3362 -4.2104 -4.2104 -4.1881 -4.1881 -0.6732 -0.6732 -0.5899 -0.5899 -0.2080 -0.2080 0.2908 0.2908 0.3994 0.3994 0.4134 0.4134 0.7267 0.7267 0.9274 0.9274 0.9703 0.9703 1.6900 1.6900 1.7339 1.7339 1.7418 1.7418 1.7658 1.7658 1.8528 1.8528 1.8956 1.8956 2.1609 2.1609 2.1854 2.1854 2.2510 2.2510 5.0543 5.0543 5.1029 5.1029 5.3154 5.3154 7.5783 7.5783 7.6378 7.6378 9.6860 9.6860 11.9342 11.9342 12.0324 12.0324 12.3418 12.3418 12.6400 12.6400 12.6473 12.6473 12.8448 12.8448 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 ( 8113 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8290 -22.8290 -20.4087 -20.4087 -20.3921 -20.3921 -17.4369 -17.4369 -17.1937 -17.1937 -17.1850 -17.1850 -17.1023 -17.1023 -17.0776 -17.0776 -17.0589 -17.0589 -6.6064 -6.6064 -6.3577 -6.3577 -6.3534 -6.3534 -5.1442 -5.1442 -5.0792 -5.0792 -4.3273 -4.3273 -4.2541 -4.2541 -4.2299 -4.2299 -4.1880 -4.1880 -0.5949 -0.5949 -0.5539 -0.5539 -0.1366 -0.1366 0.2194 0.2194 0.3805 0.3805 0.4192 0.4192 0.7005 0.7005 0.8525 0.8525 0.8947 0.8947 1.5651 1.5651 1.6470 1.6470 1.6999 1.6999 1.7907 1.7907 1.8014 1.8014 1.8368 1.8368 2.0866 2.0866 2.1119 2.1119 2.2147 2.2147 5.0749 5.0749 5.1363 5.1363 5.3476 5.3476 7.6319 7.6319 7.6335 7.6335 10.4809 10.4809 12.1352 12.1352 12.3029 12.3029 12.4406 12.4406 12.5443 12.5443 12.9678 12.9679 13.0957 13.0958 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 ( 8135 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8287 -22.8287 -20.4011 -20.4011 -20.3985 -20.3985 -17.4477 -17.4477 -17.2004 -17.2004 -17.1881 -17.1881 -17.0963 -17.0963 -17.0683 -17.0683 -17.0571 -17.0571 -6.6088 -6.6088 -6.3651 -6.3651 -6.3533 -6.3533 -5.1127 -5.1127 -5.0953 -5.0953 -4.2801 -4.2801 -4.2632 -4.2632 -4.2162 -4.2162 -4.1965 -4.1965 -0.5891 -0.5891 -0.4458 -0.4458 -0.0710 -0.0710 0.2437 0.2437 0.3330 0.3330 0.4085 0.4085 0.6372 0.6372 0.7628 0.7628 0.8755 0.8755 1.5332 1.5332 1.6294 1.6294 1.6396 1.6396 1.7566 1.7566 1.7993 1.7993 1.8230 1.8230 2.0844 2.0844 2.1155 2.1155 2.1551 2.1551 5.1070 5.1070 5.1322 5.1322 5.3554 5.3554 7.6127 7.6127 7.7090 7.7090 11.1978 11.1978 11.5668 11.5668 12.5293 12.5293 12.6243 12.6243 12.7904 12.7904 13.0475 13.0475 13.2099 13.2104 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 ( 8102 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8292 -22.8292 -20.4112 -20.4112 -20.3908 -20.3908 -17.4345 -17.4345 -17.2006 -17.2006 -17.1801 -17.1801 -17.1067 -17.1067 -17.0714 -17.0714 -17.0564 -17.0564 -6.6102 -6.6102 -6.3652 -6.3652 -6.3508 -6.3508 -5.1622 -5.1622 -5.0756 -5.0756 -4.3403 -4.3403 -4.2899 -4.2899 -4.2233 -4.2233 -4.1901 -4.1901 -0.6420 -0.6420 -0.4455 -0.4455 -0.1153 -0.1153 0.2787 0.2787 0.3780 0.3780 0.4007 0.4007 0.6624 0.6624 0.7724 0.7724 0.9411 0.9411 1.5729 1.5729 1.6763 1.6763 1.7149 1.7149 1.7778 1.7778 1.8177 1.8177 1.8479 1.8479 2.1378 2.1378 2.1677 2.1677 2.1908 2.1908 5.0893 5.0893 5.1099 5.1099 5.3330 5.3330 7.6033 7.6033 7.7041 7.7041 10.1671 10.1671 12.1735 12.1735 12.3386 12.3386 12.3514 12.3514 12.5424 12.5424 12.9291 12.9291 12.9814 12.9815 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 ( 8099 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8289 -22.8289 -20.4064 -20.4064 -20.3947 -20.3947 -17.4470 -17.4470 -17.2006 -17.2006 -17.2003 -17.2003 -17.0886 -17.0886 -17.0616 -17.0616 -17.0534 -17.0534 -6.6153 -6.6153 -6.3665 -6.3665 -6.3637 -6.3637 -5.1380 -5.1380 -5.0879 -5.0879 -4.3093 -4.3093 -4.2582 -4.2582 -4.2419 -4.2419 -4.2017 -4.2017 -0.4497 -0.4497 -0.4415 -0.4415 -0.0444 -0.0444 0.2508 0.2508 0.3928 0.3928 0.4129 0.4129 0.6012 0.6012 0.7490 0.7490 0.7886 0.7886 1.4815 1.4815 1.6205 1.6205 1.6224 1.6224 1.7949 1.7949 1.8351 1.8351 1.8624 1.8624 2.1217 2.1217 2.1503 2.1503 2.1714 2.1714 5.0987 5.0987 5.1218 5.1218 5.3438 5.3438 7.7055 7.7055 7.7071 7.7071 10.5834 10.5834 11.7559 11.7559 12.5159 12.5159 12.5306 12.5306 12.9519 12.9519 12.9527 12.9527 13.0445 13.0445 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 ( 8113 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8290 -22.8290 -20.4087 -20.4087 -20.3921 -20.3921 -17.4369 -17.4369 -17.1937 -17.1937 -17.1850 -17.1850 -17.1023 -17.1023 -17.0776 -17.0776 -17.0589 -17.0589 -6.6064 -6.6064 -6.3577 -6.3577 -6.3534 -6.3534 -5.1442 -5.1442 -5.0792 -5.0792 -4.3273 -4.3273 -4.2541 -4.2541 -4.2299 -4.2299 -4.1880 -4.1880 -0.5949 -0.5949 -0.5539 -0.5539 -0.1366 -0.1366 0.2194 0.2194 0.3805 0.3805 0.4192 0.4192 0.7005 0.7005 0.8525 0.8525 0.8947 0.8947 1.5651 1.5651 1.6470 1.6470 1.6999 1.6999 1.7907 1.7907 1.8014 1.8014 1.8368 1.8368 2.0866 2.0866 2.1119 2.1119 2.2147 2.2147 5.0749 5.0749 5.1363 5.1363 5.3476 5.3476 7.6319 7.6319 7.6335 7.6335 10.4809 10.4809 12.1352 12.1352 12.3029 12.3029 12.4406 12.4406 12.5443 12.5443 12.9678 12.9678 13.0958 13.0958 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 ( 8132 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8289 -22.8289 -20.4071 -20.4071 -20.3919 -20.3919 -17.4303 -17.4303 -17.1757 -17.1757 -17.1715 -17.1715 -17.1176 -17.1176 -17.0926 -17.0926 -17.0747 -17.0747 -6.5941 -6.5941 -6.3461 -6.3461 -6.3416 -6.3416 -5.1256 -5.1256 -5.0791 -5.0791 -4.3208 -4.3208 -4.2335 -4.2335 -4.2041 -4.2041 -4.1766 -4.1766 -0.6996 -0.6996 -0.6741 -0.6741 -0.2637 -0.2637 0.1134 0.1134 0.3983 0.3983 0.4422 0.4422 0.8604 0.8604 0.9197 0.9197 0.9435 0.9435 1.5959 1.5959 1.6713 1.6713 1.7333 1.7333 1.7518 1.7518 1.8157 1.8157 1.8533 1.8533 1.9964 1.9964 2.0214 2.0214 2.2436 2.2436 5.0449 5.0449 5.1687 5.1687 5.3694 5.3694 7.4997 7.4997 7.5888 7.5888 10.8696 10.8696 12.2014 12.2014 12.2101 12.2101 12.3546 12.3546 12.4982 12.4982 13.1838 13.1838 13.1850 13.1850 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 ( 8126 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8287 -22.8287 -20.4031 -20.4031 -20.3952 -20.3952 -17.4377 -17.4377 -17.1847 -17.1847 -17.1708 -17.1708 -17.1103 -17.1103 -17.0828 -17.0828 -17.0782 -17.0782 -6.5958 -6.5958 -6.3532 -6.3532 -6.3388 -6.3388 -5.1091 -5.1091 -5.0858 -5.0858 -4.2963 -4.2963 -4.2461 -4.2461 -4.1867 -4.1867 -4.1791 -4.1791 -0.7153 -0.7153 -0.5953 -0.5953 -0.2383 -0.2383 0.1398 0.1398 0.3591 0.3591 0.4254 0.4254 0.8243 0.8243 0.8782 0.8782 0.9307 0.9307 1.6495 1.6495 1.6566 1.6566 1.7016 1.7016 1.7495 1.7495 1.7650 1.7650 1.8072 1.8072 1.9971 1.9971 2.0228 2.0228 2.2123 2.2123 5.0705 5.0705 5.1644 5.1644 5.3710 5.3710 7.4880 7.4880 7.6369 7.6369 11.3894 11.3894 11.8737 11.8737 12.2705 12.2705 12.4871 12.4871 12.5535 12.5535 13.3271 13.3273 13.3814 13.3814 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 ( 8135 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8287 -22.8287 -20.4011 -20.4011 -20.3985 -20.3985 -17.4477 -17.4477 -17.2004 -17.2004 -17.1881 -17.1881 -17.0963 -17.0963 -17.0683 -17.0683 -17.0571 -17.0571 -6.6088 -6.6088 -6.3651 -6.3651 -6.3533 -6.3533 -5.1127 -5.1127 -5.0953 -5.0953 -4.2801 -4.2801 -4.2632 -4.2632 -4.2162 -4.2162 -4.1965 -4.1965 -0.5891 -0.5891 -0.4458 -0.4458 -0.0710 -0.0710 0.2437 0.2437 0.3330 0.3330 0.4085 0.4085 0.6372 0.6372 0.7628 0.7628 0.8755 0.8755 1.5332 1.5332 1.6294 1.6294 1.6396 1.6396 1.7566 1.7566 1.7993 1.7993 1.8230 1.8230 2.0844 2.0844 2.1155 2.1155 2.1551 2.1551 5.1070 5.1070 5.1322 5.1322 5.3554 5.3554 7.6127 7.6127 7.7090 7.7090 11.1978 11.1978 11.5668 11.5668 12.5293 12.5293 12.6243 12.6243 12.7904 12.7904 13.0475 13.0475 13.2099 13.2100 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 ( 8113 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8290 -22.8290 -20.4087 -20.4087 -20.3921 -20.3921 -17.4369 -17.4369 -17.1937 -17.1937 -17.1850 -17.1850 -17.1023 -17.1023 -17.0776 -17.0776 -17.0589 -17.0589 -6.6064 -6.6064 -6.3577 -6.3577 -6.3534 -6.3534 -5.1442 -5.1442 -5.0792 -5.0792 -4.3273 -4.3273 -4.2541 -4.2541 -4.2299 -4.2299 -4.1880 -4.1880 -0.5949 -0.5949 -0.5539 -0.5539 -0.1366 -0.1366 0.2194 0.2194 0.3805 0.3805 0.4192 0.4192 0.7005 0.7005 0.8525 0.8525 0.8947 0.8947 1.5651 1.5651 1.6470 1.6470 1.6999 1.6999 1.7907 1.7907 1.8014 1.8014 1.8368 1.8368 2.0866 2.0866 2.1119 2.1119 2.2147 2.2147 5.0749 5.0749 5.1363 5.1363 5.3476 5.3476 7.6319 7.6319 7.6335 7.6335 10.4809 10.4809 12.1352 12.1352 12.3029 12.3029 12.4406 12.4406 12.5443 12.5443 12.9678 12.9679 13.0957 13.0957 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 ( 8102 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8292 -22.8292 -20.4112 -20.4112 -20.3908 -20.3908 -17.4345 -17.4345 -17.2006 -17.2006 -17.1801 -17.1801 -17.1067 -17.1067 -17.0714 -17.0714 -17.0564 -17.0564 -6.6102 -6.6102 -6.3652 -6.3652 -6.3508 -6.3508 -5.1622 -5.1622 -5.0756 -5.0756 -4.3403 -4.3403 -4.2899 -4.2899 -4.2233 -4.2233 -4.1901 -4.1901 -0.6420 -0.6420 -0.4455 -0.4455 -0.1153 -0.1153 0.2787 0.2787 0.3780 0.3780 0.4007 0.4007 0.6624 0.6624 0.7724 0.7724 0.9411 0.9411 1.5729 1.5729 1.6763 1.6763 1.7149 1.7149 1.7778 1.7778 1.8177 1.8177 1.8479 1.8479 2.1378 2.1378 2.1677 2.1677 2.1908 2.1908 5.0893 5.0893 5.1099 5.1099 5.3330 5.3330 7.6033 7.6033 7.7041 7.7041 10.1671 10.1671 12.1735 12.1735 12.3386 12.3386 12.3514 12.3514 12.5424 12.5424 12.9291 12.9291 12.9814 12.9815 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 ( 8144 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8287 -22.8287 -20.4026 -20.4026 -20.3962 -20.3962 -17.4418 -17.4418 -17.1929 -17.1929 -17.1738 -17.1738 -17.1089 -17.1089 -17.0803 -17.0803 -17.0643 -17.0643 -6.6010 -6.6010 -6.3594 -6.3594 -6.3425 -6.3425 -5.1128 -5.1128 -5.0870 -5.0870 -4.2918 -4.2918 -4.2507 -4.2507 -4.2015 -4.2015 -4.1830 -4.1830 -0.6931 -0.6931 -0.5313 -0.5313 -0.1475 -0.1475 0.2062 0.2062 0.3125 0.3125 0.4231 0.4231 0.6924 0.6924 0.8669 0.8669 0.9291 0.9291 1.6043 1.6043 1.6702 1.6702 1.6956 1.6956 1.7440 1.7440 1.7685 1.7685 1.7860 1.7860 2.0059 2.0059 2.1051 2.1051 2.1772 2.1772 5.0924 5.0924 5.1464 5.1464 5.3635 5.3635 7.5233 7.5233 7.6757 7.6757 11.2346 11.2346 11.9448 11.9448 12.3167 12.3167 12.4666 12.4667 12.7383 12.7384 13.0930 13.0930 13.2414 13.2415 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 ( 8135 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8287 -22.8287 -20.4011 -20.4011 -20.3985 -20.3985 -17.4477 -17.4477 -17.2004 -17.2004 -17.1881 -17.1881 -17.0963 -17.0963 -17.0683 -17.0683 -17.0571 -17.0571 -6.6088 -6.6088 -6.3651 -6.3651 -6.3533 -6.3533 -5.1127 -5.1127 -5.0953 -5.0953 -4.2801 -4.2801 -4.2632 -4.2632 -4.2162 -4.2162 -4.1965 -4.1965 -0.5891 -0.5891 -0.4458 -0.4458 -0.0710 -0.0710 0.2437 0.2437 0.3330 0.3330 0.4085 0.4085 0.6372 0.6372 0.7628 0.7628 0.8755 0.8755 1.5332 1.5332 1.6294 1.6294 1.6396 1.6396 1.7566 1.7566 1.7993 1.7993 1.8230 1.8230 2.0844 2.0844 2.1155 2.1155 2.1551 2.1551 5.1070 5.1070 5.1322 5.1322 5.3554 5.3554 7.6127 7.6127 7.7090 7.7090 11.1978 11.1978 11.5668 11.5668 12.5293 12.5293 12.6243 12.6243 12.7904 12.7904 13.0475 13.0475 13.2100 13.2101 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 ( 8144 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8287 -22.8287 -20.4026 -20.4026 -20.3962 -20.3962 -17.4418 -17.4418 -17.1929 -17.1929 -17.1738 -17.1738 -17.1089 -17.1089 -17.0803 -17.0803 -17.0643 -17.0643 -6.6010 -6.6010 -6.3594 -6.3594 -6.3425 -6.3425 -5.1128 -5.1128 -5.0870 -5.0870 -4.2918 -4.2918 -4.2507 -4.2507 -4.2015 -4.2015 -4.1830 -4.1830 -0.6931 -0.6931 -0.5313 -0.5313 -0.1475 -0.1475 0.2062 0.2062 0.3125 0.3125 0.4231 0.4231 0.6924 0.6924 0.8669 0.8669 0.9291 0.9291 1.6043 1.6043 1.6702 1.6702 1.6956 1.6956 1.7440 1.7440 1.7685 1.7685 1.7860 1.7860 2.0059 2.0059 2.1051 2.1051 2.1772 2.1772 5.0924 5.0924 5.1464 5.1464 5.3635 5.3635 7.5233 7.5233 7.6757 7.6757 11.2346 11.2346 11.9448 11.9448 12.3167 12.3167 12.4666 12.4667 12.7383 12.7383 13.0929 13.0929 13.2415 13.2416 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 ( 8126 PWs) bands (ev): -73.0593 -73.0593 -43.6475 -43.6475 -39.7464 -39.7464 -39.7464 -39.7464 -22.8287 -22.8287 -20.4031 -20.4031 -20.3952 -20.3952 -17.4377 -17.4377 -17.1847 -17.1847 -17.1708 -17.1708 -17.1103 -17.1103 -17.0828 -17.0828 -17.0782 -17.0782 -6.5958 -6.5958 -6.3532 -6.3532 -6.3388 -6.3388 -5.1091 -5.1091 -5.0858 -5.0858 -4.2963 -4.2963 -4.2461 -4.2461 -4.1867 -4.1867 -4.1791 -4.1791 -0.7153 -0.7153 -0.5953 -0.5953 -0.2383 -0.2383 0.1398 0.1398 0.3591 0.3591 0.4254 0.4254 0.8243 0.8243 0.8782 0.8782 0.9307 0.9307 1.6495 1.6495 1.6566 1.6566 1.7016 1.7016 1.7495 1.7495 1.7650 1.7650 1.8072 1.8072 1.9971 1.9971 2.0228 2.0228 2.2123 2.2123 5.0705 5.0705 5.1644 5.1644 5.3710 5.3710 7.4880 7.4880 7.6369 7.6369 11.3894 11.3894 11.8737 11.8737 12.2705 12.2705 12.4871 12.4871 12.5535 12.5535 13.3271 13.3272 13.3814 13.3814 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 6.6512 ev ! total energy = -696.67232264 Ry Harris-Foulkes estimate = -696.67232264 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -395.94168282 Ry hartree contribution = 239.19065650 Ry xc contribution = -137.51388372 Ry ewald contribution = -402.40741259 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KRb2RhF6.save init_run : 2.89s CPU 3.11s WALL ( 1 calls) electrons : 68.64s CPU 70.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 2.39s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 58.02s CPU 58.60s WALL ( 8 calls) sum_band : 9.22s CPU 10.01s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 1.34s CPU 2.21s WALL ( 9 calls) mix_rho : 0.05s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 323 calls) cegterg : 56.18s CPU 56.63s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.83s WALL ( 152 calls) addusdens : 0.95s CPU 1.66s WALL ( 8 calls) Called by *egterg: h_psi : 35.87s CPU 36.21s WALL ( 795 calls) s_psi : 2.21s CPU 2.18s WALL ( 795 calls) g_psi : 0.06s CPU 0.07s WALL ( 624 calls) cdiaghg : 13.62s CPU 13.77s WALL ( 776 calls) cegterg:over : 2.18s CPU 2.21s WALL ( 624 calls) cegterg:upda : 1.92s CPU 1.89s WALL ( 624 calls) cegterg:last : 0.66s CPU 0.66s WALL ( 152 calls) cdiaghg:chol : 0.86s CPU 0.82s WALL ( 776 calls) cdiaghg:inve : 0.64s CPU 0.62s WALL ( 776 calls) cdiaghg:para : 1.02s CPU 1.10s WALL ( 1552 calls) Called by h_psi: h_psi:vloc : 31.08s CPU 31.33s WALL ( 795 calls) h_psi:vnl : 4.68s CPU 4.74s WALL ( 795 calls) add_vuspsi : 2.39s CPU 2.39s WALL ( 795 calls) General routines calbec : 3.13s CPU 3.19s WALL ( 947 calls) fft : 0.36s CPU 0.37s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 34.08s CPU 34.31s WALL ( 203104 calls) interpolate : 0.08s CPU 0.08s WALL ( 68 calls) Parallel routines fft_scatter : 11.44s CPU 11.35s WALL ( 203435 calls) PWSCF : 1m16.96s CPU 1m21.56s WALL This run was terminated on: 18: 1:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=