Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:13: 1 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 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 88 88 23 3277 3277 465 Max 89 89 24 3280 3280 471 Sum 3181 3181 859 118045 118045 16889 bravais-lattice index = 14 lattice parameter (alat) = 11.9981 a.u. unit-cell volume = 1221.2946 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.998082 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 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 Co 17.00 58.93320 Co( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 118045 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 842, 104) NL pseudopotentials 1.77 Mb ( 421, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3280) G-vector shells 0.01 Mb ( 691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.34 Mb ( 842, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.88 Mb ( 276, 2, 104) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 85.90450, renormalised to 86.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 130.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 20.4 secs total energy = -710.52938240 Ry Harris-Foulkes estimate = -712.38346234 Ry estimated scf accuracy < 2.37258844 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.0 secs total energy = -709.22689007 Ry Harris-Foulkes estimate = -714.25634765 Ry estimated scf accuracy < 15.80658424 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.5 total cpu time spent up to now is 44.0 secs total energy = -711.73001091 Ry Harris-Foulkes estimate = -711.91682729 Ry estimated scf accuracy < 0.60199591 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 3.2 total cpu time spent up to now is 53.9 secs total energy = -711.78384092 Ry Harris-Foulkes estimate = -711.80164324 Ry estimated scf accuracy < 0.07088251 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 6.6 total cpu time spent up to now is 65.7 secs total energy = -711.78972486 Ry Harris-Foulkes estimate = -711.79094591 Ry estimated scf accuracy < 0.00404261 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-06, avg # of iterations = 7.0 total cpu time spent up to now is 80.9 secs total energy = -711.79047905 Ry Harris-Foulkes estimate = -711.79053594 Ry estimated scf accuracy < 0.00012408 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.3 total cpu time spent up to now is 92.9 secs total energy = -711.79051165 Ry Harris-Foulkes estimate = -711.79051381 Ry estimated scf accuracy < 0.00000895 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.4 total cpu time spent up to now is 103.7 secs total energy = -711.79051345 Ry Harris-Foulkes estimate = -711.79051367 Ry estimated scf accuracy < 0.00000051 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 3.9 total cpu time spent up to now is 117.4 secs total energy = -711.79051367 Ry Harris-Foulkes estimate = -711.79051369 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 126.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14649 PWs) bands (ev): -86.7400 -86.7400 -52.3958 -52.3958 -50.6558 -50.6558 -50.6558 -50.6558 -23.2518 -23.2518 -17.1410 -17.1410 -16.6658 -16.6658 -16.6587 -16.6587 -16.6587 -16.6587 -16.5879 -16.5879 -16.5879 -16.5879 -13.2489 -13.2489 -13.2190 -13.2190 -6.9685 -6.9685 -6.7079 -6.7079 -6.7079 -6.7079 -2.5243 -2.5243 -2.0789 -2.0789 -1.4256 -1.4256 -1.4256 -1.4256 -0.7877 -0.7877 -0.7877 -0.7877 -0.2273 -0.2273 0.2537 0.2537 0.2537 0.2537 1.1547 1.1547 1.2946 1.2946 1.2946 1.2946 1.3456 1.3456 1.6683 1.6683 1.6683 1.6683 2.2753 2.2753 2.2753 2.2753 2.3041 2.3041 2.4776 2.4776 2.6533 2.6533 2.6533 2.6533 2.8033 2.8033 2.8348 2.8348 2.8348 2.8348 5.2344 5.2344 5.2344 5.2344 5.3158 5.3158 6.7436 6.7436 6.7436 6.7436 10.1671 10.1671 10.9770 10.9770 10.9770 10.9770 11.8681 11.8681 11.8681 11.8681 11.8967 11.8967 12.9087 12.9104 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 ( 14719 PWs) bands (ev): -86.7406 -86.7406 -52.3960 -52.3960 -50.6560 -50.6560 -50.6559 -50.6559 -23.2517 -23.2517 -17.1360 -17.1360 -16.6647 -16.6647 -16.6573 -16.6573 -16.6545 -16.6545 -16.5927 -16.5927 -16.5926 -16.5926 -13.2529 -13.2529 -13.2297 -13.2297 -6.9689 -6.9689 -6.7098 -6.7098 -6.7081 -6.7081 -2.4371 -2.4371 -2.0799 -2.0799 -1.3339 -1.3339 -1.2552 -1.2552 -0.7992 -0.7992 -0.7504 -0.7504 -0.1356 -0.1356 0.2933 0.2933 0.2958 0.2958 1.0732 1.0732 1.1479 1.1479 1.2129 1.2129 1.2924 1.2924 1.4613 1.4613 1.5546 1.5546 2.2714 2.2714 2.2778 2.2778 2.3098 2.3098 2.4188 2.4188 2.5331 2.5331 2.6190 2.6190 2.7854 2.7854 2.8142 2.8142 2.8327 2.8327 5.2183 5.2183 5.2301 5.2301 5.3139 5.3139 6.7691 6.7691 6.7698 6.7698 10.6102 10.6102 11.2700 11.2700 11.2765 11.2765 11.8673 11.8673 12.0702 12.0702 12.0931 12.0931 12.8923 12.8925 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 ( 14737 PWs) bands (ev): -86.7408 -86.7408 -52.3960 -52.3960 -50.6560 -50.6560 -50.6559 -50.6559 -23.2514 -23.2514 -17.1277 -17.1277 -16.6664 -16.6664 -16.6499 -16.6499 -16.6459 -16.6459 -16.6023 -16.6023 -16.6021 -16.6021 -13.2576 -13.2576 -13.2487 -13.2487 -6.9697 -6.9697 -6.7130 -6.7130 -6.7083 -6.7083 -2.2550 -2.2550 -2.1187 -2.1187 -1.1170 -1.1170 -0.8802 -0.8802 -0.8707 -0.8707 -0.6822 -0.6822 0.0180 0.0180 0.3681 0.3681 0.3747 0.3747 0.8284 0.8284 0.9317 0.9317 1.0302 1.0302 1.0610 1.0610 1.2638 1.2638 1.3976 1.3976 2.1952 2.1952 2.2308 2.2308 2.2451 2.2451 2.3431 2.3431 2.4925 2.4925 2.6202 2.6202 2.7476 2.7476 2.7752 2.7752 2.8047 2.8047 5.1978 5.1978 5.2258 5.2258 5.3147 5.3147 6.8106 6.8106 6.8122 6.8122 11.4714 11.4714 12.0310 12.0310 12.0526 12.0526 12.0889 12.0889 12.4556 12.4557 12.4894 12.4894 12.7431 12.7432 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 ( 14719 PWs) bands (ev): -86.7406 -86.7406 -52.3960 -52.3960 -50.6560 -50.6560 -50.6559 -50.6559 -23.2517 -23.2517 -17.1360 -17.1360 -16.6647 -16.6647 -16.6573 -16.6573 -16.6545 -16.6545 -16.5927 -16.5927 -16.5926 -16.5926 -13.2529 -13.2529 -13.2297 -13.2297 -6.9689 -6.9689 -6.7098 -6.7098 -6.7081 -6.7081 -2.4371 -2.4371 -2.0799 -2.0799 -1.3339 -1.3339 -1.2552 -1.2552 -0.7992 -0.7992 -0.7504 -0.7504 -0.1356 -0.1356 0.2933 0.2933 0.2958 0.2958 1.0732 1.0732 1.1479 1.1479 1.2129 1.2129 1.2924 1.2924 1.4613 1.4613 1.5546 1.5546 2.2714 2.2714 2.2778 2.2778 2.3098 2.3098 2.4188 2.4188 2.5331 2.5331 2.6190 2.6190 2.7854 2.7854 2.8142 2.8142 2.8327 2.8327 5.2183 5.2183 5.2301 5.2301 5.3139 5.3139 6.7691 6.7691 6.7698 6.7698 10.6102 10.6102 11.2700 11.2700 11.2765 11.2765 11.8673 11.8673 12.0702 12.0702 12.0931 12.0931 12.8923 12.8923 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 ( 14768 PWs) bands (ev): -86.7410 -86.7410 -52.3961 -52.3961 -50.6561 -50.6561 -50.6560 -50.6560 -23.2516 -23.2516 -17.1324 -17.1324 -16.6659 -16.6659 -16.6604 -16.6604 -16.6531 -16.6531 -16.5985 -16.5985 -16.5872 -16.5872 -13.2545 -13.2545 -13.2331 -13.2331 -6.9681 -6.9681 -6.7086 -6.7086 -6.7078 -6.7078 -2.4122 -2.4122 -2.0770 -2.0770 -1.3056 -1.3056 -1.1976 -1.1976 -0.7997 -0.7997 -0.7329 -0.7329 -0.1372 -0.1372 0.2537 0.2537 0.3457 0.3457 1.0396 1.0396 1.1614 1.1614 1.1736 1.1736 1.2902 1.2902 1.4449 1.4449 1.4657 1.4657 2.2368 2.2368 2.2893 2.2893 2.3081 2.3081 2.3810 2.3810 2.5694 2.5694 2.5930 2.5930 2.7710 2.7710 2.8127 2.8127 2.8250 2.8250 5.2060 5.2060 5.2310 5.2310 5.3141 5.3141 6.7451 6.7451 6.7727 6.7727 10.6980 10.6980 11.2051 11.2051 11.5724 11.5724 11.7991 11.7991 12.1468 12.1468 12.1665 12.1665 12.7146 12.7146 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 ( 14737 PWs) bands (ev): -86.7408 -86.7408 -52.3960 -52.3960 -50.6560 -50.6560 -50.6559 -50.6559 -23.2514 -23.2514 -17.1217 -17.1217 -16.6676 -16.6676 -16.6590 -16.6590 -16.6536 -16.6536 -16.6012 -16.6012 -16.5915 -16.5915 -13.2595 -13.2595 -13.2486 -13.2486 -6.9673 -6.9673 -6.7096 -6.7096 -6.7065 -6.7065 -2.2746 -2.2746 -2.0892 -2.0892 -1.1363 -1.1363 -0.8840 -0.8840 -0.8202 -0.8202 -0.6770 -0.6770 -0.0527 -0.0527 0.2955 0.2955 0.3476 0.3476 0.9317 0.9317 1.0043 1.0043 1.0765 1.0765 1.0886 1.0886 1.2262 1.2262 1.3056 1.3056 2.2037 2.2037 2.2177 2.2177 2.3127 2.3127 2.3485 2.3485 2.4929 2.4929 2.5771 2.5771 2.7321 2.7321 2.7792 2.7792 2.8082 2.8082 5.1871 5.1871 5.2242 5.2242 5.3141 5.3141 6.7632 6.7632 6.7739 6.7739 11.3526 11.3526 11.6271 11.6271 11.8375 11.8375 12.2983 12.2983 12.3912 12.3912 12.4801 12.4801 12.5530 12.5531 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 ( 14794 PWs) bands (ev): -86.7412 -86.7412 -52.3962 -52.3962 -50.6561 -50.6561 -50.6560 -50.6560 -23.2513 -23.2513 -17.1187 -17.1187 -16.6700 -16.6700 -16.6573 -16.6573 -16.6487 -16.6487 -16.6015 -16.6015 -16.5973 -16.5973 -13.2594 -13.2594 -13.2565 -13.2565 -6.9676 -6.9676 -6.7114 -6.7114 -6.7058 -6.7058 -2.1803 -2.1803 -2.1318 -2.1318 -1.0029 -1.0029 -0.8908 -0.8908 -0.7284 -0.7284 -0.6485 -0.6485 -0.0039 -0.0039 0.3026 0.3026 0.3761 0.3761 0.8496 0.8496 0.8645 0.8645 1.0054 1.0054 1.0483 1.0483 1.1391 1.1391 1.2567 1.2567 2.2271 2.2271 2.2563 2.2563 2.2816 2.2816 2.3271 2.3271 2.4326 2.4326 2.5420 2.5420 2.7264 2.7264 2.7652 2.7652 2.8035 2.8035 5.1911 5.1911 5.2138 5.2138 5.3103 5.3103 6.7515 6.7515 6.8121 6.8121 11.7221 11.7221 11.8985 11.8985 12.2527 12.2527 12.2824 12.2824 12.5396 12.5396 12.7109 12.7109 12.7669 12.7671 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 ( 14741 PWs) bands (ev): -86.7408 -86.7408 -52.3960 -52.3960 -50.6560 -50.6560 -50.6560 -50.6560 -23.2515 -23.2515 -17.1278 -17.1278 -16.6667 -16.6667 -16.6589 -16.6589 -16.6469 -16.6469 -16.6026 -16.6026 -16.5925 -16.5925 -13.2574 -13.2574 -13.2429 -13.2429 -6.9686 -6.9686 -6.7112 -6.7112 -6.7071 -6.7071 -2.3237 -2.3237 -2.0869 -2.0869 -1.1967 -1.1967 -1.0168 -1.0168 -0.8123 -0.8123 -0.7024 -0.7024 -0.0617 -0.0617 0.3051 0.3051 0.3736 0.3736 0.9238 0.9238 1.0599 1.0599 1.0872 1.0872 1.1923 1.1923 1.2569 1.2569 1.3913 1.3913 2.2103 2.2103 2.2940 2.2940 2.3156 2.3156 2.3725 2.3725 2.4755 2.4755 2.5497 2.5497 2.7606 2.7606 2.7901 2.7901 2.8168 2.8168 5.2039 5.2039 5.2223 5.2223 5.3125 5.3125 6.7552 6.7552 6.8101 6.8101 11.1198 11.1198 11.5848 11.5848 11.9066 11.9066 11.9258 11.9258 12.3769 12.3769 12.4084 12.4084 12.6569 12.6570 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 ( 14737 PWs) bands (ev): -86.7408 -86.7408 -52.3960 -52.3960 -50.6560 -50.6560 -50.6560 -50.6560 -23.2514 -23.2514 -17.1277 -17.1277 -16.6664 -16.6664 -16.6499 -16.6499 -16.6459 -16.6459 -16.6023 -16.6023 -16.6021 -16.6021 -13.2576 -13.2576 -13.2487 -13.2487 -6.9697 -6.9697 -6.7130 -6.7130 -6.7083 -6.7083 -2.2550 -2.2550 -2.1187 -2.1187 -1.1170 -1.1170 -0.8802 -0.8802 -0.8707 -0.8707 -0.6822 -0.6822 0.0180 0.0180 0.3681 0.3681 0.3747 0.3747 0.8284 0.8284 0.9317 0.9317 1.0302 1.0302 1.0610 1.0610 1.2638 1.2638 1.3976 1.3976 2.1952 2.1952 2.2308 2.2308 2.2451 2.2451 2.3431 2.3431 2.4925 2.4925 2.6202 2.6202 2.7476 2.7476 2.7752 2.7752 2.8047 2.8047 5.1978 5.1978 5.2258 5.2258 5.3147 5.3147 6.8106 6.8106 6.8122 6.8122 11.4714 11.4714 12.0310 12.0310 12.0526 12.0526 12.0889 12.0889 12.4556 12.4556 12.4894 12.4894 12.7431 12.7432 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 ( 14737 PWs) bands (ev): -86.7408 -86.7408 -52.3960 -52.3960 -50.6560 -50.6560 -50.6559 -50.6559 -23.2514 -23.2514 -17.1217 -17.1217 -16.6676 -16.6676 -16.6590 -16.6590 -16.6536 -16.6536 -16.6012 -16.6012 -16.5915 -16.5915 -13.2595 -13.2595 -13.2486 -13.2486 -6.9673 -6.9673 -6.7096 -6.7096 -6.7065 -6.7065 -2.2746 -2.2746 -2.0892 -2.0892 -1.1363 -1.1363 -0.8840 -0.8840 -0.8202 -0.8202 -0.6770 -0.6770 -0.0527 -0.0527 0.2955 0.2955 0.3476 0.3476 0.9317 0.9317 1.0043 1.0043 1.0765 1.0765 1.0886 1.0886 1.2262 1.2262 1.3056 1.3056 2.2037 2.2037 2.2177 2.2177 2.3127 2.3127 2.3485 2.3485 2.4929 2.4929 2.5771 2.5771 2.7321 2.7321 2.7792 2.7792 2.8082 2.8082 5.1871 5.1871 5.2242 5.2242 5.3141 5.3141 6.7632 6.7632 6.7739 6.7739 11.3526 11.3526 11.6271 11.6271 11.8375 11.8375 12.2983 12.2983 12.3912 12.3912 12.4801 12.4801 12.5530 12.5530 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 ( 14748 PWs) bands (ev): -86.7409 -86.7409 -52.3961 -52.3961 -50.6560 -50.6560 -50.6560 -50.6560 -23.2513 -23.2513 -17.1085 -17.1085 -16.6749 -16.6749 -16.6662 -16.6662 -16.6630 -16.6630 -16.5956 -16.5956 -16.5861 -16.5861 -13.2632 -13.2632 -13.2556 -13.2556 -6.9637 -6.9637 -6.7076 -6.7076 -6.7011 -6.7011 -2.2260 -2.2260 -2.0759 -2.0759 -1.0755 -1.0755 -0.8035 -0.8035 -0.6757 -0.6757 -0.6328 -0.6328 -0.0980 -0.0980 0.2546 0.2546 0.2813 0.2813 0.8672 0.8672 1.0416 1.0416 1.0436 1.0436 1.0580 1.0580 1.1165 1.1165 1.1991 1.1991 2.1661 2.1661 2.2028 2.2028 2.2710 2.2710 2.2948 2.2948 2.5745 2.5745 2.6277 2.6277 2.6809 2.6809 2.7331 2.7331 2.8170 2.8170 5.1546 5.1546 5.2276 5.2276 5.3178 5.3178 6.6734 6.6734 6.7520 6.7520 11.5042 11.5042 11.6210 11.6210 11.6962 11.6962 11.9940 11.9940 12.6260 12.6260 12.6322 12.6322 13.1265 13.1265 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 ( 14769 PWs) bands (ev): -86.7411 -86.7411 -52.3961 -52.3961 -50.6561 -50.6561 -50.6560 -50.6560 -23.2513 -23.2513 -17.1065 -17.1065 -16.6786 -16.6786 -16.6644 -16.6644 -16.6594 -16.6594 -16.5937 -16.5937 -16.5908 -16.5908 -13.2634 -13.2634 -13.2602 -13.2602 -6.9639 -6.9639 -6.7088 -6.7088 -6.7006 -6.7006 -2.1738 -2.1738 -2.0929 -2.0929 -0.9881 -0.9881 -0.8278 -0.8278 -0.6548 -0.6548 -0.5447 -0.5447 -0.0741 -0.0741 0.2447 0.2447 0.2985 0.2985 0.8029 0.8029 0.9694 0.9694 1.0032 1.0032 1.0210 1.0210 1.0739 1.0739 1.1500 1.1500 2.1955 2.1955 2.2481 2.2481 2.2715 2.2715 2.2928 2.2928 2.4980 2.4980 2.5791 2.5791 2.6809 2.6809 2.7308 2.7308 2.8157 2.8157 5.1621 5.1621 5.2187 5.2187 5.3132 5.3132 6.6676 6.6676 6.7759 6.7759 11.7855 11.7855 11.8417 11.8417 11.8731 11.8731 11.9036 11.9036 12.7180 12.7180 12.7776 12.7776 12.8538 12.8538 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 ( 14794 PWs) bands (ev): -86.7412 -86.7412 -52.3962 -52.3962 -50.6561 -50.6561 -50.6560 -50.6560 -23.2513 -23.2513 -17.1187 -17.1187 -16.6700 -16.6700 -16.6573 -16.6573 -16.6487 -16.6487 -16.6015 -16.6015 -16.5973 -16.5973 -13.2594 -13.2594 -13.2565 -13.2565 -6.9676 -6.9676 -6.7114 -6.7114 -6.7058 -6.7058 -2.1803 -2.1803 -2.1318 -2.1318 -1.0029 -1.0029 -0.8908 -0.8908 -0.7284 -0.7284 -0.6485 -0.6485 -0.0039 -0.0039 0.3026 0.3026 0.3761 0.3761 0.8496 0.8496 0.8645 0.8645 1.0054 1.0054 1.0483 1.0483 1.1391 1.1391 1.2567 1.2567 2.2271 2.2271 2.2563 2.2563 2.2816 2.2816 2.3271 2.3271 2.4326 2.4326 2.5420 2.5420 2.7264 2.7264 2.7652 2.7652 2.8035 2.8035 5.1911 5.1911 5.2138 5.2138 5.3103 5.3103 6.7515 6.7515 6.8121 6.8121 11.7221 11.7221 11.8985 11.8985 12.2527 12.2527 12.2824 12.2824 12.5396 12.5396 12.7109 12.7109 12.7667 12.7667 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 ( 14737 PWs) bands (ev): -86.7408 -86.7408 -52.3960 -52.3960 -50.6560 -50.6560 -50.6559 -50.6559 -23.2514 -23.2514 -17.1217 -17.1217 -16.6676 -16.6676 -16.6590 -16.6590 -16.6536 -16.6536 -16.6012 -16.6012 -16.5915 -16.5915 -13.2595 -13.2595 -13.2486 -13.2486 -6.9673 -6.9673 -6.7096 -6.7096 -6.7065 -6.7065 -2.2746 -2.2746 -2.0892 -2.0892 -1.1363 -1.1363 -0.8840 -0.8840 -0.8202 -0.8202 -0.6770 -0.6770 -0.0527 -0.0527 0.2955 0.2955 0.3476 0.3476 0.9317 0.9317 1.0043 1.0043 1.0765 1.0765 1.0886 1.0886 1.2262 1.2262 1.3056 1.3056 2.2037 2.2037 2.2177 2.2177 2.3127 2.3127 2.3485 2.3485 2.4929 2.4929 2.5771 2.5771 2.7321 2.7321 2.7792 2.7792 2.8082 2.8082 5.1871 5.1871 5.2242 5.2242 5.3141 5.3141 6.7632 6.7632 6.7739 6.7739 11.3526 11.3526 11.6271 11.6271 11.8375 11.8375 12.2983 12.2983 12.3912 12.3912 12.4801 12.4801 12.5530 12.5530 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 ( 14741 PWs) bands (ev): -86.7408 -86.7408 -52.3960 -52.3960 -50.6560 -50.6560 -50.6560 -50.6560 -23.2515 -23.2515 -17.1278 -17.1278 -16.6667 -16.6667 -16.6589 -16.6589 -16.6469 -16.6469 -16.6026 -16.6026 -16.5925 -16.5925 -13.2574 -13.2574 -13.2429 -13.2429 -6.9686 -6.9686 -6.7112 -6.7112 -6.7071 -6.7071 -2.3237 -2.3237 -2.0869 -2.0869 -1.1967 -1.1967 -1.0168 -1.0168 -0.8123 -0.8123 -0.7024 -0.7024 -0.0617 -0.0617 0.3051 0.3051 0.3736 0.3736 0.9238 0.9238 1.0599 1.0599 1.0872 1.0872 1.1923 1.1923 1.2569 1.2569 1.3913 1.3913 2.2103 2.2103 2.2940 2.2940 2.3156 2.3156 2.3725 2.3725 2.4755 2.4755 2.5497 2.5497 2.7606 2.7606 2.7901 2.7901 2.8168 2.8168 5.2039 5.2039 5.2223 5.2223 5.3125 5.3125 6.7552 6.7552 6.8101 6.8101 11.1198 11.1198 11.5848 11.5848 11.9066 11.9066 11.9258 11.9258 12.3769 12.3769 12.4084 12.4084 12.6570 12.6570 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 ( 14766 PWs) bands (ev): -86.7410 -86.7410 -52.3961 -52.3961 -50.6561 -50.6561 -50.6560 -50.6560 -23.2513 -23.2513 -17.1112 -17.1112 -16.6727 -16.6727 -16.6679 -16.6679 -16.6515 -16.6515 -16.5984 -16.5984 -16.5918 -16.5918 -13.2621 -13.2621 -13.2586 -13.2586 -6.9653 -6.9653 -6.7099 -6.7099 -6.7026 -6.7026 -2.1812 -2.1812 -2.1013 -2.1013 -0.9933 -0.9933 -0.8416 -0.8416 -0.6909 -0.6909 -0.6005 -0.6005 -0.0529 -0.0529 0.2509 0.2509 0.3497 0.3497 0.8843 0.8843 0.9062 0.9062 0.9944 0.9944 1.0477 1.0477 1.0717 1.0717 1.1801 1.1801 2.2019 2.2019 2.2447 2.2447 2.2853 2.2853 2.3718 2.3718 2.4698 2.4698 2.4993 2.4993 2.6886 2.6886 2.7740 2.7740 2.7970 2.7970 5.1798 5.1798 5.2118 5.2118 5.3110 5.3110 6.6952 6.6952 6.7944 6.7944 11.6631 11.6631 11.9178 11.9178 11.9418 11.9418 12.2404 12.2404 12.6264 12.6265 12.6781 12.6781 12.8944 12.8945 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 ( 14794 PWs) bands (ev): -86.7412 -86.7412 -52.3962 -52.3962 -50.6561 -50.6561 -50.6560 -50.6560 -23.2513 -23.2513 -17.1187 -17.1187 -16.6700 -16.6700 -16.6573 -16.6573 -16.6487 -16.6487 -16.6015 -16.6015 -16.5973 -16.5973 -13.2594 -13.2594 -13.2565 -13.2565 -6.9676 -6.9676 -6.7114 -6.7114 -6.7058 -6.7058 -2.1803 -2.1803 -2.1318 -2.1318 -1.0029 -1.0029 -0.8908 -0.8908 -0.7284 -0.7284 -0.6485 -0.6485 -0.0039 -0.0039 0.3026 0.3026 0.3761 0.3761 0.8496 0.8496 0.8645 0.8645 1.0054 1.0054 1.0483 1.0483 1.1391 1.1391 1.2567 1.2567 2.2271 2.2271 2.2563 2.2563 2.2816 2.2816 2.3271 2.3271 2.4326 2.4326 2.5420 2.5420 2.7264 2.7264 2.7652 2.7652 2.8035 2.8035 5.1911 5.1911 5.2138 5.2138 5.3103 5.3103 6.7515 6.7515 6.8121 6.8121 11.7221 11.7221 11.8985 11.8985 12.2527 12.2527 12.2824 12.2824 12.5396 12.5396 12.7109 12.7109 12.7667 12.7667 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 ( 14766 PWs) bands (ev): -86.7410 -86.7410 -52.3961 -52.3961 -50.6560 -50.6560 -50.6560 -50.6560 -23.2513 -23.2513 -17.1112 -17.1112 -16.6727 -16.6727 -16.6679 -16.6679 -16.6515 -16.6515 -16.5984 -16.5984 -16.5918 -16.5918 -13.2621 -13.2621 -13.2586 -13.2586 -6.9653 -6.9653 -6.7099 -6.7099 -6.7026 -6.7026 -2.1812 -2.1812 -2.1013 -2.1013 -0.9933 -0.9933 -0.8416 -0.8416 -0.6909 -0.6909 -0.6005 -0.6005 -0.0529 -0.0529 0.2509 0.2509 0.3497 0.3497 0.8843 0.8843 0.9062 0.9062 0.9944 0.9944 1.0477 1.0477 1.0717 1.0717 1.1801 1.1801 2.2019 2.2019 2.2447 2.2447 2.2853 2.2853 2.3718 2.3718 2.4698 2.4698 2.4993 2.4993 2.6886 2.6886 2.7740 2.7740 2.7970 2.7970 5.1798 5.1798 5.2118 5.2118 5.3110 5.3110 6.6952 6.6952 6.7944 6.7944 11.6631 11.6631 11.9178 11.9178 11.9418 11.9418 12.2404 12.2404 12.6264 12.6265 12.6781 12.6781 12.8944 12.8945 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 ( 14769 PWs) bands (ev): -86.7411 -86.7411 -52.3961 -52.3961 -50.6560 -50.6560 -50.6560 -50.6560 -23.2513 -23.2513 -17.1065 -17.1065 -16.6786 -16.6786 -16.6644 -16.6644 -16.6594 -16.6594 -16.5937 -16.5937 -16.5908 -16.5908 -13.2634 -13.2634 -13.2602 -13.2602 -6.9639 -6.9639 -6.7088 -6.7088 -6.7006 -6.7006 -2.1738 -2.1738 -2.0929 -2.0929 -0.9881 -0.9881 -0.8278 -0.8278 -0.6548 -0.6548 -0.5447 -0.5447 -0.0741 -0.0741 0.2447 0.2447 0.2985 0.2985 0.8029 0.8029 0.9694 0.9694 1.0032 1.0032 1.0210 1.0210 1.0739 1.0739 1.1500 1.1500 2.1955 2.1955 2.2481 2.2481 2.2715 2.2715 2.2928 2.2928 2.4980 2.4980 2.5791 2.5791 2.6809 2.6809 2.7308 2.7308 2.8157 2.8157 5.1621 5.1621 5.2187 5.2187 5.3132 5.3132 6.6676 6.6676 6.7759 6.7759 11.7855 11.7855 11.8417 11.8417 11.8731 11.8731 11.9036 11.9036 12.7180 12.7180 12.7776 12.7776 12.8538 12.8538 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 6.1279 ev ! total energy = -711.79051368 Ry Harris-Foulkes estimate = -711.79051368 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -534.79677366 Ry hartree contribution = 309.64126151 Ry xc contribution = -110.65713363 Ry ewald contribution = -375.97786790 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2KCoF6.save init_run : 3.54s CPU 3.92s WALL ( 1 calls) electrons : 119.92s CPU 121.58s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 3.14s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 103.62s CPU 104.74s WALL ( 10 calls) sum_band : 13.76s CPU 13.86s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 2.62s CPU 2.63s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.49s WALL ( 399 calls) cegterg : 95.87s CPU 96.50s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.46s WALL ( 190 calls) addusdens : 0.46s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 63.48s CPU 63.79s WALL ( 1009 calls) s_psi : 3.82s CPU 3.85s WALL ( 1009 calls) g_psi : 0.16s CPU 0.17s WALL ( 800 calls) cdiaghg : 17.06s CPU 17.32s WALL ( 990 calls) cegterg:over : 4.62s CPU 4.60s WALL ( 800 calls) cegterg:upda : 4.36s CPU 4.37s WALL ( 800 calls) cegterg:last : 1.40s CPU 1.42s WALL ( 190 calls) cdiaghg:chol : 0.96s CPU 1.03s WALL ( 990 calls) cdiaghg:inve : 0.78s CPU 0.78s WALL ( 990 calls) cdiaghg:para : 1.40s CPU 1.40s WALL ( 1980 calls) Called by h_psi: h_psi:vloc : 51.46s CPU 51.81s WALL ( 1009 calls) h_psi:vnl : 11.79s CPU 11.73s WALL ( 1009 calls) add_vuspsi : 6.72s CPU 6.56s WALL ( 1009 calls) General routines calbec : 6.91s CPU 7.06s WALL ( 1199 calls) fft : 0.10s CPU 0.09s WALL ( 205 calls) fftw : 57.90s CPU 58.20s WALL ( 250060 calls) Parallel routines fft_scatter : 17.40s CPU 17.79s WALL ( 250265 calls) PWSCF : 2m 9.08s CPU 2m14.52s WALL This run was terminated on: 17:15:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=