Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:44:18 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 73 23 6 5585 977 140 Max 74 24 7 5590 1006 149 Sum 5269 1663 451 402199 71399 10263 bravais-lattice index = 14 lattice parameter (alat) = 10.8920 a.u. unit-cell volume = 1451.2188 (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 = 51.0000 Ry charge density cutoff = 646.0000 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)= 10.892003 celldm(2)= 1.000000 celldm(3)= 1.296818 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 1.296818 ) 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 0.771118 ) PseudoPot. # 1 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. # 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Sc 11.00 44.95590 Sc( 1.00) V 13.00 50.94150 V( 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 0.2570394), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2570394), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2570394), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2570394), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2570394), 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: 402199 G-vectors FFT dimensions: ( 90, 90, 120) Smooth grid: 71399 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 266, 134) NL pseudopotentials 0.64 Mb ( 133, 316) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5589) G-vector shells 0.02 Mb ( 2688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 266, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.29 Mb ( 316, 2, 134) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.93911, renormalised to 112.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 74.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 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 12.2 secs total energy = -822.22317484 Ry Harris-Foulkes estimate = -827.07441820 Ry estimated scf accuracy < 6.09844478 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.3 secs total energy = -815.93397670 Ry Harris-Foulkes estimate = -836.16613649 Ry estimated scf accuracy < 83.27221326 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 5.3 total cpu time spent up to now is 30.9 secs total energy = -825.73048234 Ry Harris-Foulkes estimate = -826.56120232 Ry estimated scf accuracy < 2.46484267 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 3.3 total cpu time spent up to now is 37.2 secs total energy = -825.95224865 Ry Harris-Foulkes estimate = -826.02210821 Ry estimated scf accuracy < 0.37241842 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 6.3 total cpu time spent up to now is 46.4 secs total energy = -826.03376258 Ry Harris-Foulkes estimate = -826.06447028 Ry estimated scf accuracy < 0.16122568 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.7 total cpu time spent up to now is 51.1 secs total energy = -826.02311047 Ry Harris-Foulkes estimate = -826.04724520 Ry estimated scf accuracy < 0.08592508 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-05, avg # of iterations = 4.7 total cpu time spent up to now is 58.2 secs total energy = -826.02959727 Ry Harris-Foulkes estimate = -826.04552801 Ry estimated scf accuracy < 0.04500824 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 2.6 total cpu time spent up to now is 63.7 secs total energy = -826.03134993 Ry Harris-Foulkes estimate = -826.03406916 Ry estimated scf accuracy < 0.00711765 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 6.4 total cpu time spent up to now is 74.2 secs total energy = -826.03626781 Ry Harris-Foulkes estimate = -826.03754501 Ry estimated scf accuracy < 0.00511380 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 78.7 secs total energy = -826.03579077 Ry Harris-Foulkes estimate = -826.03645251 Ry estimated scf accuracy < 0.00170357 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 5.6 total cpu time spent up to now is 87.6 secs total energy = -826.03647173 Ry Harris-Foulkes estimate = -826.03650612 Ry estimated scf accuracy < 0.00022764 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 1.3 total cpu time spent up to now is 92.3 secs total energy = -826.03642522 Ry Harris-Foulkes estimate = -826.03647483 Ry estimated scf accuracy < 0.00015143 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 4.0 total cpu time spent up to now is 98.8 secs total energy = -826.03645137 Ry Harris-Foulkes estimate = -826.03645207 Ry estimated scf accuracy < 0.00000346 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 5.2 total cpu time spent up to now is 106.3 secs total energy = -826.03645236 Ry Harris-Foulkes estimate = -826.03645243 Ry estimated scf accuracy < 0.00000076 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 111.8 secs total energy = -826.03645230 Ry Harris-Foulkes estimate = -826.03645243 Ry estimated scf accuracy < 0.00000037 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 3.6 total cpu time spent up to now is 117.8 secs total energy = -826.03645236 Ry Harris-Foulkes estimate = -826.03645237 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 4.9 total cpu time spent up to now is 125.4 secs total energy = -826.03645237 Ry Harris-Foulkes estimate = -826.03645238 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.2 total cpu time spent up to now is 131.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8937 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1945 -33.1945 -33.1942 -33.1942 -32.3987 -32.3987 -32.3983 -32.3983 -32.3561 -32.3561 -32.3560 -32.3560 -23.0654 -23.0654 -22.7673 -22.7673 -22.7598 -22.7598 -21.6765 -21.6765 -21.1810 -21.1810 -21.1746 -21.1746 -11.7421 -11.7421 -11.3659 -11.3659 -11.1309 -11.1309 -11.1150 -11.1150 -10.9823 -10.9823 -10.9572 -10.9572 -10.8375 -10.8375 -10.6730 -10.6730 -6.7345 -6.7345 -6.5382 -6.5382 -6.4910 -6.4910 -6.4850 -6.4850 -6.4486 -6.4486 -6.2989 -6.2989 -6.2561 -6.2561 -6.2434 -6.2434 -6.2072 -6.2072 1.1920 1.1920 1.4830 1.4830 1.4898 1.4898 1.7357 1.7357 1.7387 1.7387 1.9164 1.9164 2.1154 2.1154 2.1297 2.1297 2.1343 2.1343 2.2917 2.2917 2.2947 2.2947 2.3848 2.3848 2.8167 2.8167 2.8405 2.8405 3.0316 3.0316 3.1113 3.1113 3.1358 3.1358 3.3616 3.3616 4.3088 4.3088 4.5024 4.5024 4.5045 4.5045 4.5155 4.5155 4.5180 4.5180 4.6287 4.6287 7.9089 7.9089 7.9258 7.9258 8.7719 8.7719 8.7769 8.7769 9.5203 9.5203 9.8629 9.8629 9.8721 9.8721 10.0862 10.0862 10.1228 10.1228 10.1318 10.1318 10.3268 10.3268 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 0.2570 ( 8960 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1944 -33.1944 -33.1943 -33.1943 -32.3987 -32.3987 -32.3984 -32.3984 -32.3561 -32.3561 -32.3561 -32.3561 -23.0656 -23.0656 -22.7673 -22.7673 -22.7596 -22.7596 -21.6764 -21.6764 -21.1810 -21.1810 -21.1744 -21.1744 -11.7478 -11.7478 -11.3898 -11.3898 -11.1330 -11.1330 -11.1171 -11.1171 -10.9805 -10.9805 -10.9549 -10.9549 -10.7974 -10.7974 -10.6885 -10.6885 -6.7438 -6.7438 -6.5242 -6.5242 -6.4911 -6.4911 -6.4889 -6.4889 -6.4671 -6.4671 -6.2869 -6.2869 -6.2494 -6.2494 -6.2298 -6.2298 -6.1903 -6.1903 1.2081 1.2081 1.4963 1.4963 1.5031 1.5031 1.7816 1.7816 1.7858 1.7858 1.8933 1.8933 1.9928 1.9928 2.0147 2.0147 2.0256 2.0256 2.2173 2.2173 2.2872 2.2872 2.2912 2.2912 2.9125 2.9125 2.9363 2.9363 3.0321 3.0321 3.1627 3.1627 3.1859 3.1859 3.5965 3.5965 4.2352 4.2352 4.2489 4.2489 4.3105 4.3105 4.6216 4.6216 4.6374 4.6374 4.6443 4.6443 7.9927 7.9927 8.0100 8.0100 8.7296 8.7296 8.7366 8.7366 9.5065 9.5065 9.7391 9.7391 9.7511 9.7511 10.2809 10.2809 10.2904 10.2904 10.3901 10.3901 10.5620 10.5620 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 ( 8903 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1945 -33.1945 -33.1942 -33.1942 -32.3987 -32.3987 -32.3983 -32.3983 -32.3562 -32.3562 -32.3560 -32.3560 -23.0651 -23.0651 -22.7664 -22.7664 -22.7600 -22.7600 -21.6764 -21.6764 -21.1810 -21.1810 -21.1745 -21.1745 -11.6724 -11.6724 -11.4318 -11.4318 -11.1236 -11.1236 -11.1181 -11.1181 -11.0479 -11.0479 -10.9801 -10.9801 -10.7965 -10.7965 -10.6951 -10.6951 -6.7319 -6.7319 -6.5130 -6.5130 -6.4767 -6.4767 -6.4674 -6.4674 -6.4425 -6.4425 -6.2527 -6.2527 -6.2264 -6.2264 -6.2162 -6.2162 -6.1910 -6.1910 1.1694 1.1694 1.4690 1.4690 1.4878 1.4878 1.6260 1.6260 1.6813 1.6813 1.8132 1.8132 1.8918 1.8918 2.0200 2.0200 2.2427 2.2427 2.3319 2.3319 2.4412 2.4412 2.5252 2.5252 2.7453 2.7453 2.9605 2.9605 3.1380 3.1380 3.1992 3.1992 3.2145 3.2145 3.4475 3.4475 3.9060 3.9060 4.1994 4.1994 4.3309 4.3309 4.4211 4.4211 4.5016 4.5016 4.6662 4.6662 8.1187 8.1187 8.2852 8.2852 8.6227 8.6227 8.8343 8.8343 9.4945 9.4945 9.6531 9.6531 9.7568 9.7568 9.9347 9.9347 10.1307 10.1307 10.3811 10.3811 10.5656 10.5656 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 0.2570 ( 8942 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1944 -33.1944 -33.1943 -33.1943 -32.3986 -32.3986 -32.3985 -32.3985 -32.3561 -32.3561 -32.3561 -32.3561 -23.0653 -23.0653 -22.7662 -22.7662 -22.7599 -22.7599 -21.6763 -21.6763 -21.1810 -21.1810 -21.1743 -21.1743 -11.6806 -11.6806 -11.4506 -11.4506 -11.1246 -11.1246 -11.1137 -11.1137 -11.0447 -11.0447 -10.9778 -10.9778 -10.7859 -10.7859 -10.6927 -10.6927 -6.7367 -6.7367 -6.5011 -6.5011 -6.4885 -6.4885 -6.4590 -6.4590 -6.4494 -6.4494 -6.2451 -6.2451 -6.2158 -6.2158 -6.2114 -6.2114 -6.1806 -6.1806 1.1495 1.1495 1.4097 1.4097 1.4783 1.4783 1.6845 1.6845 1.7498 1.7498 1.8015 1.8015 1.9091 1.9091 2.1090 2.1090 2.1369 2.1369 2.2302 2.2302 2.2508 2.2508 2.4768 2.4768 2.7580 2.7580 3.0359 3.0359 3.1374 3.1374 3.1769 3.1769 3.2989 3.2989 3.6249 3.6249 3.8882 3.8882 4.0753 4.0753 4.3576 4.3576 4.4447 4.4447 4.5339 4.5339 4.5834 4.5834 8.1721 8.1721 8.3569 8.3569 8.5514 8.5514 8.8109 8.8109 9.5493 9.5493 9.7205 9.7205 9.7713 9.7713 9.9641 9.9641 10.0981 10.0981 10.4067 10.4067 10.6685 10.6686 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 ( 8918 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1944 -33.1944 -33.1943 -33.1943 -32.3986 -32.3986 -32.3984 -32.3984 -32.3562 -32.3562 -32.3561 -32.3561 -23.0648 -23.0648 -22.7649 -22.7649 -22.7608 -22.7608 -21.6763 -21.6763 -21.1810 -21.1810 -21.1745 -21.1745 -11.5892 -11.5892 -11.4044 -11.4044 -11.3251 -11.3251 -11.1188 -11.1188 -11.0090 -11.0090 -10.9889 -10.9889 -10.7603 -10.7603 -10.7311 -10.7311 -6.7298 -6.7298 -6.5008 -6.5008 -6.4640 -6.4640 -6.4549 -6.4549 -6.4249 -6.4249 -6.2212 -6.2212 -6.2170 -6.2170 -6.1632 -6.1632 -6.1546 -6.1546 1.0867 1.0867 1.4437 1.4437 1.4829 1.4829 1.6044 1.6044 1.6385 1.6385 1.7180 1.7180 1.8984 1.8984 1.9758 1.9758 2.2167 2.2167 2.3440 2.3440 2.3717 2.3717 2.5363 2.5363 2.7577 2.7577 3.1480 3.1480 3.2185 3.2185 3.4127 3.4127 3.4519 3.4519 3.4596 3.4596 3.6518 3.6518 3.8730 3.8730 4.0351 4.0351 4.3130 4.3130 4.3775 4.3775 4.7242 4.7242 8.2244 8.2244 8.6751 8.6751 8.7150 8.7150 8.8931 8.8931 9.2033 9.2033 9.4294 9.4294 9.8370 9.8370 9.9286 9.9286 10.2974 10.2974 10.4085 10.4085 10.4644 10.4644 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 0.2570 ( 8908 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1944 -33.1944 -33.1943 -33.1943 -32.3986 -32.3986 -32.3985 -32.3985 -32.3562 -32.3562 -32.3561 -32.3561 -23.0650 -23.0650 -22.7646 -22.7646 -22.7608 -22.7608 -21.6762 -21.6762 -21.1810 -21.1810 -21.1743 -21.1743 -11.6062 -11.6062 -11.4020 -11.4020 -11.3366 -11.3366 -11.1208 -11.1208 -11.0007 -11.0007 -10.9846 -10.9846 -10.7686 -10.7686 -10.7122 -10.7122 -6.7308 -6.7308 -6.4938 -6.4938 -6.4643 -6.4643 -6.4495 -6.4495 -6.4273 -6.4273 -6.2191 -6.2191 -6.2026 -6.2026 -6.1638 -6.1638 -6.1497 -6.1497 1.0839 1.0839 1.4441 1.4441 1.4617 1.4617 1.5506 1.5506 1.6505 1.6505 1.7312 1.7312 1.9052 1.9052 2.0726 2.0726 2.0819 2.0819 2.2672 2.2672 2.3068 2.3068 2.6370 2.6370 2.7073 2.7073 3.1287 3.1287 3.2507 3.2507 3.3153 3.3153 3.5112 3.5112 3.5221 3.5221 3.6050 3.6050 4.0050 4.0050 4.0761 4.0761 4.3196 4.3196 4.3792 4.3792 4.6218 4.6218 8.2629 8.2629 8.6021 8.6021 8.7516 8.7516 8.8577 8.8577 9.1989 9.1989 9.5357 9.5357 9.9195 9.9195 10.0464 10.0464 10.1764 10.1764 10.4471 10.4471 10.4818 10.4818 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 ( 8920 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1944 -33.1944 -33.1943 -33.1943 -32.3986 -32.3986 -32.3984 -32.3984 -32.3562 -32.3562 -32.3561 -32.3561 -23.0648 -23.0648 -22.7645 -22.7645 -22.7612 -22.7612 -21.6763 -21.6763 -21.1810 -21.1810 -21.1745 -21.1745 -11.5518 -11.5518 -11.4737 -11.4737 -11.3056 -11.3056 -11.0737 -11.0737 -11.0380 -11.0380 -10.9936 -10.9936 -10.7643 -10.7643 -10.7260 -10.7260 -6.7295 -6.7295 -6.4974 -6.4974 -6.4751 -6.4751 -6.4364 -6.4364 -6.4287 -6.4287 -6.2152 -6.2152 -6.2021 -6.2021 -6.1799 -6.1799 -6.1662 -6.1662 1.1209 1.1209 1.4241 1.4241 1.4837 1.4837 1.5652 1.5652 1.5832 1.5832 1.7158 1.7158 1.8153 1.8153 2.1796 2.1796 2.2696 2.2696 2.3515 2.3515 2.5304 2.5304 2.5535 2.5535 2.6601 2.6601 2.8064 2.8064 3.1693 3.1693 3.3598 3.3598 3.5443 3.5443 3.6032 3.6032 3.6534 3.6534 3.8744 3.8744 4.0347 4.0347 4.3326 4.3326 4.5440 4.5440 4.5697 4.5697 8.3966 8.3966 8.4323 8.4323 8.6533 8.6533 8.9267 8.9267 9.3112 9.3112 9.7024 9.7024 9.7774 9.7774 9.8168 9.8168 10.1096 10.1096 10.1872 10.1872 10.5847 10.5847 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 0.2570 ( 8920 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1944 -33.1944 -33.1943 -33.1943 -32.3986 -32.3986 -32.3985 -32.3985 -32.3562 -32.3562 -32.3561 -32.3561 -23.0650 -23.0650 -22.7643 -22.7643 -22.7611 -22.7611 -21.6762 -21.6762 -21.1810 -21.1810 -21.1743 -21.1743 -11.5600 -11.5600 -11.4902 -11.4902 -11.3098 -11.3098 -11.0729 -11.0729 -11.0316 -11.0316 -10.9885 -10.9885 -10.7624 -10.7624 -10.7165 -10.7165 -6.7303 -6.7303 -6.4914 -6.4914 -6.4662 -6.4662 -6.4424 -6.4424 -6.4279 -6.4279 -6.2077 -6.2077 -6.1945 -6.1945 -6.1778 -6.1778 -6.1627 -6.1627 1.1333 1.1333 1.4333 1.4333 1.4592 1.4592 1.5135 1.5135 1.5911 1.5911 1.6927 1.6927 1.8815 1.8815 2.1412 2.1412 2.1703 2.1703 2.2493 2.2493 2.4641 2.4641 2.5426 2.5426 2.7619 2.7619 2.9076 2.9076 3.1917 3.1917 3.3298 3.3298 3.4391 3.4391 3.6488 3.6488 3.6849 3.6849 3.9934 3.9934 4.0934 4.0934 4.3319 4.3319 4.4404 4.4404 4.5420 4.5420 8.4270 8.4270 8.4692 8.4692 8.6570 8.6570 8.8318 8.8318 9.3302 9.3302 9.7154 9.7154 9.7687 9.7687 9.8794 9.8794 10.1901 10.1901 10.2320 10.2320 10.6319 10.6319 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 0.2887-0.2570 ( 8942 PWs) bands (ev): -58.6777 -58.6777 -58.6777 -58.6777 -42.6443 -42.6443 -33.1944 -33.1944 -33.1943 -33.1943 -32.3986 -32.3986 -32.3984 -32.3984 -32.3561 -32.3561 -32.3561 -32.3561 -23.0653 -23.0653 -22.7663 -22.7663 -22.7599 -22.7599 -21.6763 -21.6763 -21.1810 -21.1810 -21.1743 -21.1743 -11.6780 -11.6780 -11.4551 -11.4551 -11.1245 -11.1245 -11.1164 -11.1164 -11.0406 -11.0406 -10.9781 -10.9781 -10.7809 -10.7809 -10.6972 -10.6972 -6.7368 -6.7368 -6.5036 -6.5036 -6.4823 -6.4823 -6.4626 -6.4626 -6.4498 -6.4498 -6.2425 -6.2425 -6.2185 -6.2185 -6.2111 -6.2111 -6.1803 -6.1803 1.1627 1.1627 1.4318 1.4318 1.5006 1.5006 1.6702 1.6702 1.6867 1.6867 1.8344 1.8344 1.8995 1.8995 1.9874 1.9874 2.1063 2.1063 2.2761 2.2761 2.3029 2.3029 2.5148 2.5148 2.8623 2.8623 2.9790 2.9790 3.0680 3.0680 3.1856 3.1856 3.3339 3.3339 3.6321 3.6321 3.8885 3.8885 4.1973 4.1973 4.2321 4.2321 4.3979 4.3979 4.4651 4.4651 4.6857 4.6857 8.1550 8.1550 8.3838 8.3838 8.5946 8.5946 8.7695 8.7695 9.5049 9.5049 9.6673 9.6673 9.6935 9.6935 10.0529 10.0529 10.1329 10.1329 10.4807 10.4807 10.6585 10.6585 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 6.3583 ev ! total energy = -826.03645237 Ry Harris-Foulkes estimate = -826.03645237 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -444.02416993 Ry hartree contribution = 266.17600286 Ry xc contribution = -151.79211756 Ry ewald contribution = -496.39616774 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file K3ScV2O8.save init_run : 2.78s CPU 3.07s WALL ( 1 calls) electrons : 118.18s CPU 124.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.97s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 97.66s CPU 98.61s WALL ( 18 calls) sum_band : 15.64s CPU 18.19s WALL ( 18 calls) v_of_rho : 0.32s CPU 0.33s WALL ( 19 calls) v_h : 0.03s CPU 0.03s WALL ( 19 calls) v_xc : 0.29s CPU 0.30s WALL ( 19 calls) newd : 4.28s CPU 7.09s WALL ( 19 calls) mix_rho : 0.26s CPU 0.25s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 333 calls) cegterg : 96.03s CPU 96.88s WALL ( 162 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.36s WALL ( 162 calls) addusdens : 3.21s CPU 5.63s WALL ( 18 calls) Called by *egterg: h_psi : 50.43s CPU 51.21s WALL ( 793 calls) s_psi : 3.75s CPU 3.79s WALL ( 793 calls) g_psi : 0.06s CPU 0.06s WALL ( 622 calls) cdiaghg : 33.93s CPU 34.07s WALL ( 784 calls) cegterg:over : 3.88s CPU 3.87s WALL ( 622 calls) cegterg:upda : 2.46s CPU 2.42s WALL ( 622 calls) cegterg:last : 0.87s CPU 0.86s WALL ( 162 calls) cdiaghg:chol : 1.36s CPU 1.39s WALL ( 784 calls) cdiaghg:inve : 1.14s CPU 1.12s WALL ( 784 calls) cdiaghg:para : 2.40s CPU 2.48s WALL ( 1568 calls) Called by h_psi: h_psi:vloc : 42.30s CPU 43.08s WALL ( 793 calls) h_psi:vnl : 8.01s CPU 8.04s WALL ( 793 calls) add_vuspsi : 4.01s CPU 3.99s WALL ( 793 calls) General routines calbec : 5.48s CPU 5.52s WALL ( 955 calls) fft : 0.92s CPU 0.92s WALL ( 573 calls) ffts : 0.07s CPU 0.06s WALL ( 148 calls) fftw : 47.79s CPU 48.70s WALL ( 273388 calls) interpolate : 0.27s CPU 0.26s WALL ( 148 calls) Parallel routines fft_scatter : 36.38s CPU 36.89s WALL ( 274109 calls) PWSCF : 2m 6.69s CPU 2m14.70s WALL This run was terminated on: 5:46:33 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=