Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 2057 2017 284 Max 38 38 12 2068 2036 289 Sum 2725 2713 745 148641 145881 20575 bravais-lattice index = 14 lattice parameter (alat) = 11.0681 a.u. unit-cell volume = 1507.8328 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.068125 celldm(2)= 1.000000 celldm(3)= 1.284104 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.284104 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.778753 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Na 9.00 22.98980 Na( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2595843), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2595843), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2595843), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2595843), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2595843), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 148641 G-vectors FFT dimensions: ( 64, 64, 81) Smooth grid: 145881 G-vectors FFT dimensions: ( 64, 64, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 532, 134) NL pseudopotentials 1.20 Mb ( 266, 296) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2068) G-vector shells 0.01 Mb ( 1053) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.35 Mb ( 532, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.93437, renormalised to 112.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 63.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 12.1 secs total energy = -867.71618375 Ry Harris-Foulkes estimate = -879.17023386 Ry estimated scf accuracy < 13.77886238 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 23.4 secs total energy = -863.97251975 Ry Harris-Foulkes estimate = -899.27940968 Ry estimated scf accuracy < 117.07912235 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 31.5 secs total energy = -876.13588480 Ry Harris-Foulkes estimate = -876.94084061 Ry estimated scf accuracy < 2.52544363 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-03, avg # of iterations = 2.2 total cpu time spent up to now is 37.4 secs total energy = -876.34973324 Ry Harris-Foulkes estimate = -876.46570699 Ry estimated scf accuracy < 0.46432066 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 3.1 total cpu time spent up to now is 45.2 secs total energy = -876.45046817 Ry Harris-Foulkes estimate = -876.47541584 Ry estimated scf accuracy < 0.10235104 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-05, avg # of iterations = 1.9 total cpu time spent up to now is 51.0 secs total energy = -876.44572835 Ry Harris-Foulkes estimate = -876.45551788 Ry estimated scf accuracy < 0.02551256 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58.1 secs total energy = -876.45122635 Ry Harris-Foulkes estimate = -876.45183448 Ry estimated scf accuracy < 0.00121418 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 4.0 total cpu time spent up to now is 67.1 secs total energy = -876.45162035 Ry Harris-Foulkes estimate = -876.45167027 Ry estimated scf accuracy < 0.00016621 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 3.1 total cpu time spent up to now is 74.8 secs total energy = -876.45164699 Ry Harris-Foulkes estimate = -876.45166397 Ry estimated scf accuracy < 0.00004717 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 81.1 secs total energy = -876.45165321 Ry Harris-Foulkes estimate = -876.45165562 Ry estimated scf accuracy < 0.00000781 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 87.4 secs total energy = -876.45165449 Ry Harris-Foulkes estimate = -876.45165451 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 97.9 secs total energy = -876.45165468 Ry Harris-Foulkes estimate = -876.45165469 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 103.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18281 PWs) bands (ev): -67.9205 -67.9205 -67.9200 -67.9200 -45.1552 -45.1552 -40.0922 -40.0922 -40.0922 -40.0922 -39.1416 -39.1416 -39.1414 -39.1414 -39.1083 -39.1083 -39.1082 -39.1082 -24.0929 -24.0929 -24.0798 -24.0798 -24.0614 -24.0614 -17.2366 -17.2366 -17.0680 -17.0680 -17.0490 -17.0490 -13.0913 -13.0913 -12.9686 -12.9686 -12.4866 -12.4866 -12.4565 -12.4565 -12.4417 -12.4417 -12.4323 -12.4323 -12.4274 -12.4274 -12.3937 -12.3937 -7.8334 -7.8334 -7.7869 -7.7869 -7.7249 -7.7249 -7.5782 -7.5782 -7.5710 -7.5710 -7.5420 -7.5420 -7.5052 -7.5052 -7.4713 -7.4713 -7.4365 -7.4365 -0.2668 -0.2668 -0.0162 -0.0162 -0.0045 -0.0045 0.1062 0.1062 0.1345 0.1345 0.1428 0.1428 0.1491 0.1491 0.1511 0.1511 0.2093 0.2093 0.2117 0.2117 0.8011 0.8011 1.0548 1.0548 1.7264 1.7264 1.7456 1.7456 1.7566 1.7566 1.7628 1.7628 1.9144 1.9144 1.9341 1.9341 3.1619 3.1619 3.1729 3.1729 3.1972 3.1972 3.2135 3.2135 3.2244 3.2244 3.3006 3.3006 6.6070 6.6070 6.6104 6.6104 6.7293 6.7293 6.7296 6.7296 8.2728 8.2728 8.5305 8.5305 8.6112 8.6112 8.6146 8.6146 8.7216 8.7216 8.7286 8.7286 9.0129 9.0129 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2596 ( 18226 PWs) bands (ev): -67.9200 -67.9200 -67.9182 -67.9182 -45.1552 -45.1552 -40.0922 -40.0922 -40.0919 -40.0919 -39.1416 -39.1416 -39.1411 -39.1411 -39.1082 -39.1082 -39.1079 -39.1079 -24.0912 -24.0912 -24.0819 -24.0819 -24.0608 -24.0608 -17.2365 -17.2365 -17.0679 -17.0679 -17.0488 -17.0488 -13.0744 -13.0744 -13.0145 -13.0145 -12.4651 -12.4651 -12.4562 -12.4562 -12.4347 -12.4347 -12.4324 -12.4324 -12.4273 -12.4273 -12.3959 -12.3959 -7.8437 -7.8437 -7.7768 -7.7768 -7.7168 -7.7168 -7.5919 -7.5919 -7.5784 -7.5784 -7.5301 -7.5301 -7.4932 -7.4932 -7.4696 -7.4696 -7.4218 -7.4218 -0.2717 -0.2717 -0.0897 -0.0897 -0.0056 -0.0056 0.0059 0.0059 0.0957 0.0957 0.0965 0.0965 0.1954 0.1954 0.1972 0.1972 0.2122 0.2122 0.2160 0.2160 0.7760 0.7760 0.9812 0.9812 1.6312 1.6312 1.6526 1.6526 1.7476 1.7476 2.0445 2.0445 2.0613 2.0613 2.0809 2.0809 3.0171 3.0171 3.0293 3.0293 3.2041 3.2041 3.2626 3.2626 3.2771 3.2771 3.2991 3.2991 6.6314 6.6314 6.6329 6.6329 6.7568 6.7568 6.7589 6.7589 8.1869 8.1869 8.5791 8.5791 8.5795 8.5795 8.5846 8.5846 8.7436 8.7436 8.7495 8.7495 9.6125 9.6125 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 18209 PWs) bands (ev): -67.9190 -67.9190 -67.9183 -67.9183 -45.1552 -45.1552 -40.0920 -40.0920 -40.0920 -40.0920 -39.1413 -39.1413 -39.1413 -39.1413 -39.1080 -39.1080 -39.1079 -39.1079 -24.0903 -24.0903 -24.0808 -24.0808 -24.0621 -24.0621 -17.2366 -17.2366 -17.0682 -17.0682 -17.0487 -17.0487 -13.0572 -13.0572 -12.9666 -12.9666 -12.5223 -12.5223 -12.4750 -12.4750 -12.4512 -12.4512 -12.4431 -12.4431 -12.4299 -12.4299 -12.3964 -12.3964 -7.8091 -7.8091 -7.7707 -7.7707 -7.7261 -7.7261 -7.5632 -7.5632 -7.5345 -7.5345 -7.5154 -7.5154 -7.4983 -7.4983 -7.4680 -7.4680 -7.4355 -7.4355 -0.2532 -0.2532 -0.1589 -0.1589 -0.0693 -0.0693 -0.0133 -0.0133 0.0326 0.0326 0.0942 0.0942 0.1044 0.1044 0.1607 0.1607 0.1917 0.1917 0.2051 0.2051 1.1343 1.1343 1.2330 1.2330 1.6316 1.6316 1.7566 1.7566 1.8071 1.8071 1.8371 1.8371 1.9609 1.9609 2.0819 2.0819 2.9894 2.9894 3.0491 3.0491 3.0922 3.0922 3.1532 3.1532 3.1653 3.1653 3.2771 3.2771 6.5739 6.5739 6.6522 6.6522 6.7095 6.7095 6.8262 6.8262 8.1896 8.1896 8.4474 8.4474 8.4845 8.4845 8.5585 8.5585 8.5749 8.5749 8.6819 8.6819 9.7034 9.7034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2596 ( 18201 PWs) bands (ev): -67.9190 -67.9190 -67.9180 -67.9180 -45.1552 -45.1552 -40.0921 -40.0921 -40.0919 -40.0919 -39.1413 -39.1413 -39.1411 -39.1411 -39.1081 -39.1081 -39.1079 -39.1079 -24.0891 -24.0891 -24.0821 -24.0821 -24.0618 -24.0618 -17.2365 -17.2365 -17.0682 -17.0682 -17.0486 -17.0486 -13.0421 -13.0421 -13.0091 -13.0091 -12.5152 -12.5152 -12.4725 -12.4725 -12.4485 -12.4485 -12.4391 -12.4391 -12.4287 -12.4287 -12.3890 -12.3890 -7.8149 -7.8149 -7.7615 -7.7615 -7.7200 -7.7200 -7.5673 -7.5673 -7.5408 -7.5408 -7.5057 -7.5057 -7.4912 -7.4912 -7.4674 -7.4674 -7.4259 -7.4259 -0.3192 -0.3192 -0.1848 -0.1848 -0.0803 -0.0803 -0.0115 -0.0115 0.0086 0.0086 0.0614 0.0614 0.1077 0.1077 0.1442 0.1442 0.1765 0.1765 0.2165 0.2165 1.0778 1.0778 1.1968 1.1968 1.7041 1.7041 1.7365 1.7365 1.7985 1.7985 1.9094 1.9094 2.0650 2.0650 2.1708 2.1708 3.0071 3.0071 3.0218 3.0218 3.0273 3.0273 3.1138 3.1138 3.1694 3.1694 3.2843 3.2843 6.5663 6.5663 6.7203 6.7203 6.7281 6.7281 6.8043 6.8043 8.1879 8.1879 8.4336 8.4336 8.5406 8.5406 8.5426 8.5426 8.6256 8.6256 8.7065 8.7065 10.1368 10.1368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 18232 PWs) bands (ev): -67.9191 -67.9191 -67.9189 -67.9189 -45.1552 -45.1552 -40.0921 -40.0921 -40.0920 -40.0920 -39.1413 -39.1413 -39.1412 -39.1412 -39.1082 -39.1082 -39.1081 -39.1081 -24.0864 -24.0864 -24.0830 -24.0830 -24.0629 -24.0629 -17.2367 -17.2367 -17.0685 -17.0685 -17.0485 -17.0485 -13.0003 -13.0003 -12.9817 -12.9817 -12.5682 -12.5682 -12.5046 -12.5046 -12.4572 -12.4572 -12.4392 -12.4392 -12.4249 -12.4249 -12.4095 -12.4095 -7.7850 -7.7850 -7.7581 -7.7581 -7.7283 -7.7283 -7.5505 -7.5505 -7.5115 -7.5115 -7.4856 -7.4856 -7.4733 -7.4733 -7.4652 -7.4652 -7.4336 -7.4336 -0.3782 -0.3782 -0.1615 -0.1615 -0.1393 -0.1393 -0.1079 -0.1079 -0.0176 -0.0176 0.0732 0.0732 0.0912 0.0912 0.1591 0.1591 0.1619 0.1619 0.2256 0.2256 1.2917 1.2917 1.3348 1.3348 1.5388 1.5388 1.8302 1.8302 1.9214 1.9214 1.9635 1.9635 2.0346 2.0346 2.2306 2.2306 2.7817 2.7817 2.8912 2.8912 2.9303 2.9303 3.0933 3.0933 3.1113 3.1113 3.2969 3.2969 6.5109 6.5109 6.6948 6.6948 6.7320 6.7320 6.9082 6.9082 8.0351 8.0351 8.2045 8.2045 8.5305 8.5305 8.5311 8.5311 8.5423 8.5423 8.6296 8.6296 10.8652 10.8652 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2596 ( 18240 PWs) bands (ev): -67.9198 -67.9198 -67.9187 -67.9187 -45.1552 -45.1552 -40.0922 -40.0922 -40.0920 -40.0920 -39.1415 -39.1415 -39.1412 -39.1412 -39.1082 -39.1082 -39.1080 -39.1080 -24.0865 -24.0865 -24.0828 -24.0828 -24.0630 -24.0630 -17.2366 -17.2366 -17.0685 -17.0685 -17.0484 -17.0484 -13.0218 -13.0218 -12.9809 -12.9809 -12.5880 -12.5880 -12.4874 -12.4874 -12.4526 -12.4526 -12.4418 -12.4418 -12.4132 -12.4132 -12.4025 -12.4025 -7.7763 -7.7763 -7.7607 -7.7607 -7.7227 -7.7227 -7.5388 -7.5388 -7.5145 -7.5145 -7.4823 -7.4823 -7.4736 -7.4736 -7.4645 -7.4645 -7.4320 -7.4320 -0.3925 -0.3925 -0.3146 -0.3146 -0.1380 -0.1380 -0.0216 -0.0216 -0.0084 -0.0084 0.0091 0.0091 0.0720 0.0720 0.1095 0.1095 0.1879 0.1879 0.2193 0.2193 1.2576 1.2576 1.3112 1.3112 1.6839 1.6839 1.8639 1.8639 1.8875 1.8875 2.0100 2.0100 2.1133 2.1133 2.1459 2.1459 2.8182 2.8182 2.9189 2.9189 2.9445 2.9445 3.0866 3.0866 3.0990 3.0990 3.2389 3.2389 6.5371 6.5371 6.6766 6.6766 6.7608 6.7608 6.8889 6.8889 8.0984 8.0984 8.2198 8.2198 8.4977 8.4977 8.5401 8.5401 8.6261 8.6261 8.6612 8.6612 11.1264 11.1264 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 18208 PWs) bands (ev): -67.9187 -67.9187 -67.9183 -67.9183 -45.1552 -45.1552 -40.0920 -40.0920 -40.0919 -40.0919 -39.1413 -39.1413 -39.1412 -39.1412 -39.1080 -39.1080 -39.1079 -39.1079 -24.0867 -24.0867 -24.0827 -24.0827 -24.0629 -24.0629 -17.2366 -17.2366 -17.0685 -17.0685 -17.0485 -17.0485 -13.0077 -13.0077 -12.9705 -12.9705 -12.5828 -12.5828 -12.5010 -12.5010 -12.4555 -12.4555 -12.4347 -12.4347 -12.4238 -12.4238 -12.4094 -12.4094 -7.7823 -7.7823 -7.7583 -7.7583 -7.7279 -7.7279 -7.5402 -7.5402 -7.5130 -7.5130 -7.4936 -7.4936 -7.4767 -7.4767 -7.4653 -7.4653 -7.4338 -7.4338 -0.3677 -0.3677 -0.1598 -0.1598 -0.1414 -0.1414 -0.0616 -0.0616 -0.0417 -0.0417 0.0335 0.0335 0.0394 0.0394 0.1732 0.1732 0.1869 0.1869 0.2336 0.2336 1.3340 1.3340 1.3803 1.3803 1.5396 1.5396 1.7785 1.7785 1.9239 1.9239 1.9394 1.9394 2.0313 2.0313 2.1825 2.1825 2.8218 2.8218 2.9134 2.9134 2.9227 2.9227 3.0958 3.0958 3.1982 3.1982 3.2038 3.2038 6.5608 6.5608 6.6483 6.6483 6.7321 6.7321 6.8930 6.8930 8.0953 8.0953 8.3042 8.3042 8.4304 8.4304 8.4566 8.4566 8.5940 8.5940 8.6056 8.6056 10.6498 10.6498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2596 ( 18228 PWs) bands (ev): -67.9191 -67.9191 -67.9188 -67.9188 -45.1552 -45.1552 -40.0921 -40.0921 -40.0920 -40.0920 -39.1414 -39.1414 -39.1413 -39.1413 -39.1081 -39.1081 -39.1080 -39.1080 -24.0864 -24.0864 -24.0829 -24.0829 -24.0629 -24.0629 -17.2366 -17.2366 -17.0685 -17.0685 -17.0484 -17.0484 -13.0119 -13.0119 -12.9893 -12.9893 -12.5937 -12.5937 -12.4889 -12.4889 -12.4560 -12.4560 -12.4349 -12.4349 -12.4140 -12.4140 -12.3995 -12.3995 -7.7784 -7.7784 -7.7523 -7.7523 -7.7257 -7.7257 -7.5335 -7.5335 -7.5043 -7.5043 -7.4948 -7.4948 -7.4792 -7.4792 -7.4650 -7.4650 -7.4323 -7.4323 -0.3508 -0.3508 -0.2905 -0.2905 -0.2015 -0.2015 -0.1060 -0.1060 -0.0159 -0.0159 0.0504 0.0504 0.1152 0.1152 0.1399 0.1399 0.1613 0.1613 0.2053 0.2053 1.2998 1.2998 1.3612 1.3612 1.6523 1.6523 1.8478 1.8478 1.9136 1.9136 1.9822 1.9822 2.0656 2.0656 2.1207 2.1207 2.8524 2.8524 2.9414 2.9414 2.9680 2.9680 3.0717 3.0717 3.1438 3.1438 3.1752 3.1752 6.6007 6.6007 6.6701 6.6701 6.7373 6.7373 6.8357 6.8357 8.1309 8.1309 8.2945 8.2945 8.4940 8.4940 8.5235 8.5235 8.5810 8.5810 8.6395 8.6395 10.9666 10.9666 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2596 ( 18201 PWs) bands (ev): -67.9186 -67.9186 -67.9184 -67.9184 -45.1552 -45.1552 -40.0920 -40.0920 -40.0919 -40.0919 -39.1413 -39.1413 -39.1411 -39.1411 -39.1081 -39.1081 -39.1080 -39.1080 -24.0893 -24.0893 -24.0819 -24.0819 -24.0619 -24.0619 -17.2365 -17.2365 -17.0682 -17.0682 -17.0486 -17.0486 -13.0518 -13.0518 -12.9978 -12.9978 -12.5236 -12.5236 -12.4688 -12.4688 -12.4474 -12.4474 -12.4410 -12.4410 -12.4237 -12.4237 -12.3902 -12.3902 -7.8137 -7.8137 -7.7636 -7.7636 -7.7190 -7.7190 -7.5636 -7.5636 -7.5439 -7.5439 -7.5106 -7.5106 -7.4872 -7.4872 -7.4672 -7.4672 -7.4257 -7.4257 -0.3419 -0.3419 -0.1714 -0.1714 -0.0555 -0.0555 -0.0146 -0.0146 0.0019 0.0019 0.0847 0.0847 0.1017 0.1017 0.1230 0.1230 0.1776 0.1776 0.2242 0.2242 1.0342 1.0342 1.2218 1.2218 1.6213 1.6213 1.8006 1.8006 1.8400 1.8400 2.0213 2.0213 2.0363 2.0363 2.0661 2.0661 2.9503 2.9503 2.9910 2.9910 3.1314 3.1314 3.1441 3.1441 3.1939 3.1939 3.2190 3.2190 6.6333 6.6333 6.6587 6.6587 6.6844 6.6844 6.8389 6.8389 8.2507 8.2507 8.3903 8.3903 8.5324 8.5324 8.5423 8.5423 8.6158 8.6158 8.7039 8.7039 10.1494 10.1494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2098 ev ! total energy = -876.45165468 Ry Harris-Foulkes estimate = -876.45165468 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -562.37119471 Ry hartree contribution = 321.03517181 Ry xc contribution = -147.62630816 Ry ewald contribution = -487.48932361 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file K3NaCr2O8.save init_run : 2.88s CPU 2.99s WALL ( 1 calls) electrons : 97.81s CPU 98.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 2.53s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 84.82s CPU 85.63s WALL ( 13 calls) sum_band : 11.70s CPU 11.85s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.09s WALL ( 14 calls) newd : 1.09s CPU 1.11s WALL ( 14 calls) mix_rho : 0.10s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 243 calls) cegterg : 82.62s CPU 83.38s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.59s WALL ( 117 calls) addusdens : 0.50s CPU 0.50s WALL ( 13 calls) Called by *egterg: h_psi : 56.86s CPU 57.62s WALL ( 490 calls) s_psi : 3.23s CPU 3.19s WALL ( 490 calls) g_psi : 0.11s CPU 0.09s WALL ( 364 calls) cdiaghg : 14.22s CPU 14.35s WALL ( 481 calls) cegterg:over : 3.85s CPU 3.82s WALL ( 364 calls) cegterg:upda : 3.05s CPU 2.99s WALL ( 364 calls) cegterg:last : 1.18s CPU 1.17s WALL ( 117 calls) cdiaghg:chol : 0.69s CPU 0.70s WALL ( 481 calls) cdiaghg:inve : 0.45s CPU 0.54s WALL ( 481 calls) cdiaghg:para : 1.06s CPU 1.04s WALL ( 962 calls) Called by h_psi: h_psi:vloc : 49.64s CPU 50.37s WALL ( 490 calls) h_psi:vnl : 7.11s CPU 7.14s WALL ( 490 calls) add_vuspsi : 3.52s CPU 3.55s WALL ( 490 calls) General routines calbec : 4.92s CPU 4.89s WALL ( 607 calls) fft : 0.25s CPU 0.25s WALL ( 418 calls) ffts : 0.05s CPU 0.07s WALL ( 108 calls) fftw : 56.14s CPU 57.01s WALL ( 202792 calls) interpolate : 0.11s CPU 0.13s WALL ( 108 calls) Parallel routines fft_scatter : 28.34s CPU 28.47s WALL ( 203318 calls) PWSCF : 1m46.14s CPU 1m49.16s WALL This run was terminated on: 12:10: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=