Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:23 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 76 22 6 5952 950 138 Max 79 23 7 5955 975 145 Sum 5509 1639 451 428625 69477 10047 bravais-lattice index = 14 lattice parameter (alat) = 11.1284 a.u. unit-cell volume = 1546.2922 (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 = 48.0000 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)= 11.128407 celldm(2)= 1.000000 celldm(3)= 1.295573 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 1.295573 ) 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 0.771859 ) 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 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 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) V 13.00 50.94150 V( 1.00) K 9.00 39.09830 K( 1.00) Y 11.00 88.90590 Y( 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 0.2572864), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2572864), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2572864), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2572864), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2572864), 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: 428625 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 69477 G-vectors FFT dimensions: ( 50, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 242, 134) NL pseudopotentials 0.58 Mb ( 121, 316) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 5954) G-vector shells 0.02 Mb ( 2917) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 242, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.29 Mb ( 316, 2, 134) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 111.93761, renormalised to 112.00000 Starting wfc are 178 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 75.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 14.9 secs total energy = -808.14875532 Ry Harris-Foulkes estimate = -812.73351928 Ry estimated scf accuracy < 5.80668292 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.9 secs total energy = -802.00735937 Ry Harris-Foulkes estimate = -820.23036626 Ry estimated scf accuracy < 73.71659572 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 4.7 total cpu time spent up to now is 28.7 secs total energy = -811.34778616 Ry Harris-Foulkes estimate = -812.20964798 Ry estimated scf accuracy < 2.55788918 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.4 total cpu time spent up to now is 33.7 secs total energy = -811.57947049 Ry Harris-Foulkes estimate = -811.64835060 Ry estimated scf accuracy < 0.35680732 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 6.2 negative rho (up, down): 1.387E-05 0.000E+00 total cpu time spent up to now is 41.0 secs total energy = -811.63712608 Ry Harris-Foulkes estimate = -811.66717509 Ry estimated scf accuracy < 0.09211820 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-05, avg # of iterations = 3.6 negative rho (up, down): 3.024E-05 0.000E+00 total cpu time spent up to now is 46.2 secs total energy = -811.64822502 Ry Harris-Foulkes estimate = -811.65375452 Ry estimated scf accuracy < 0.01186630 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 6.0 negative rho (up, down): 3.355E-05 0.000E+00 total cpu time spent up to now is 53.5 secs total energy = -811.65109225 Ry Harris-Foulkes estimate = -811.65281933 Ry estimated scf accuracy < 0.00596624 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-06, avg # of iterations = 2.0 negative rho (up, down): 4.316E-05 0.000E+00 total cpu time spent up to now is 57.6 secs total energy = -811.65147007 Ry Harris-Foulkes estimate = -811.65171653 Ry estimated scf accuracy < 0.00080953 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-07, avg # of iterations = 4.7 negative rho (up, down): 4.369E-05 0.000E+00 total cpu time spent up to now is 64.4 secs total energy = -811.65177395 Ry Harris-Foulkes estimate = -811.65180890 Ry estimated scf accuracy < 0.00015426 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.6 negative rho (up, down): 4.346E-05 0.000E+00 total cpu time spent up to now is 68.5 secs total energy = -811.65175177 Ry Harris-Foulkes estimate = -811.65177930 Ry estimated scf accuracy < 0.00007747 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 3.1 negative rho (up, down): 4.365E-05 0.000E+00 total cpu time spent up to now is 73.5 secs total energy = -811.65176521 Ry Harris-Foulkes estimate = -811.65176823 Ry estimated scf accuracy < 0.00000689 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-09, avg # of iterations = 4.1 negative rho (up, down): 4.426E-05 0.000E+00 total cpu time spent up to now is 79.7 secs total energy = -811.65176765 Ry Harris-Foulkes estimate = -811.65176788 Ry estimated scf accuracy < 0.00000120 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 negative rho (up, down): 4.437E-05 0.000E+00 total cpu time spent up to now is 83.9 secs total energy = -811.65176775 Ry Harris-Foulkes estimate = -811.65176778 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-11, avg # of iterations = 4.2 negative rho (up, down): 4.440E-05 0.000E+00 total cpu time spent up to now is 90.2 secs total energy = -811.65176781 Ry Harris-Foulkes estimate = -811.65176782 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-11, avg # of iterations = 1.3 negative rho (up, down): 4.441E-05 0.000E+00 total cpu time spent up to now is 94.2 secs total energy = -811.65176781 Ry Harris-Foulkes estimate = -811.65176781 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.8 negative rho (up, down): 4.442E-05 0.000E+00 total cpu time spent up to now is 99.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8719 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3828 -32.3828 -32.3825 -32.3825 -32.2956 -32.2956 -32.2955 -32.2955 -23.5049 -23.5049 -23.1559 -23.1559 -23.1525 -23.1525 -16.1857 -16.1857 -14.9437 -14.9437 -14.9143 -14.9143 -11.7230 -11.7230 -11.2339 -11.2339 -11.2161 -11.2161 -11.1861 -11.1861 -10.9559 -10.9559 -10.8040 -10.8040 -10.6760 -10.6760 -10.6273 -10.6273 -7.1662 -7.1662 -6.9122 -6.9122 -6.8921 -6.8921 -6.8910 -6.8910 -6.8608 -6.8608 -6.6540 -6.6540 -6.6196 -6.6196 -6.5990 -6.5990 -6.5737 -6.5737 1.2789 1.2789 1.3291 1.3291 1.3357 1.3357 1.5677 1.5677 1.5700 1.5700 1.8995 1.8995 1.9443 1.9443 1.9586 1.9586 1.9913 1.9913 2.1048 2.1048 2.1186 2.1186 2.5922 2.5922 2.6560 2.6560 2.6804 2.6804 2.9386 2.9386 3.1879 3.1879 3.2436 3.2436 3.2550 3.2550 4.1718 4.1718 4.3264 4.3264 4.3374 4.3374 4.3531 4.3531 4.3701 4.3701 4.4203 4.4203 8.1916 8.1916 8.2121 8.2121 8.9126 8.9126 8.9168 8.9168 9.5844 9.5844 10.2048 10.2048 10.2489 10.2489 10.2565 10.2565 10.3030 10.3030 10.3130 10.3130 10.5752 10.5752 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 0.2573 ( 8744 PWs) bands (ev): -58.5922 -58.5922 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3827 -32.3827 -32.3826 -32.3826 -32.2956 -32.2956 -32.2956 -32.2956 -23.5049 -23.5049 -23.1558 -23.1558 -23.1525 -23.1525 -16.1854 -16.1854 -14.9426 -14.9426 -14.9142 -14.9142 -11.7256 -11.7256 -11.2456 -11.2456 -11.2355 -11.2355 -11.2181 -11.2181 -10.8793 -10.8793 -10.8151 -10.8151 -10.6824 -10.6824 -10.6251 -10.6251 -7.1703 -7.1703 -6.9148 -6.9148 -6.8962 -6.8962 -6.8840 -6.8840 -6.8634 -6.8634 -6.6463 -6.6463 -6.6252 -6.6252 -6.5876 -6.5876 -6.5611 -6.5611 1.2869 1.2869 1.3436 1.3436 1.3498 1.3498 1.6149 1.6149 1.6189 1.6189 1.7819 1.7819 1.8203 1.8203 1.8343 1.8343 1.9188 1.9188 2.1084 2.1084 2.1206 2.1206 2.5294 2.5294 2.8410 2.8410 2.8681 2.8681 2.9644 2.9644 3.1159 3.1159 3.1670 3.1670 3.4370 3.4370 4.1384 4.1384 4.1566 4.1566 4.1746 4.1746 4.4167 4.4167 4.4520 4.4520 4.4626 4.4626 8.2812 8.2812 8.3020 8.3020 8.8681 8.8681 8.8743 8.8743 9.8645 9.8645 10.0743 10.0743 10.0858 10.0858 10.3213 10.3213 10.4804 10.4804 10.4917 10.4917 10.8570 10.8570 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 ( 8671 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3828 -32.3828 -32.3825 -32.3825 -32.2956 -32.2956 -32.2955 -32.2955 -23.5046 -23.5046 -23.1553 -23.1553 -23.1526 -23.1526 -16.1861 -16.1861 -14.9408 -14.9408 -14.9205 -14.9205 -11.6356 -11.6356 -11.4604 -11.4604 -11.2243 -11.2243 -11.0355 -11.0355 -10.9449 -10.9449 -10.8139 -10.8139 -10.6950 -10.6950 -10.6520 -10.6520 -7.1641 -7.1641 -6.9158 -6.9158 -6.8924 -6.8924 -6.8570 -6.8570 -6.8425 -6.8425 -6.6173 -6.6173 -6.5976 -6.5976 -6.5833 -6.5833 -6.5655 -6.5655 1.2785 1.2785 1.3220 1.3220 1.3363 1.3363 1.5130 1.5130 1.5889 1.5889 1.6616 1.6616 1.8727 1.8727 1.8919 1.8919 2.0016 2.0016 2.0908 2.0908 2.2971 2.2971 2.5409 2.5409 2.8793 2.8793 2.9245 2.9245 3.0414 3.0414 3.0860 3.0860 3.1484 3.1484 3.3358 3.3358 3.8260 3.8260 4.0852 4.0852 4.1800 4.1800 4.2683 4.2683 4.3226 4.3226 4.4684 4.4684 8.3945 8.3945 8.5302 8.5302 8.7999 8.7999 8.9889 8.9889 9.7783 9.7783 10.0422 10.0422 10.1416 10.1416 10.3256 10.3256 10.4229 10.4229 10.4587 10.4587 10.6328 10.6328 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 0.2573 ( 8663 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3827 -32.3827 -32.3826 -32.3826 -32.2956 -32.2956 -32.2955 -32.2955 -23.5047 -23.5047 -23.1551 -23.1551 -23.1526 -23.1526 -16.1858 -16.1858 -14.9398 -14.9398 -14.9204 -14.9204 -11.6442 -11.6442 -11.4761 -11.4761 -11.2263 -11.2263 -11.0157 -11.0157 -10.9648 -10.9648 -10.8018 -10.8018 -10.6883 -10.6883 -10.6488 -10.6488 -7.1664 -7.1664 -6.9160 -6.9160 -6.8934 -6.8934 -6.8589 -6.8589 -6.8376 -6.8376 -6.6141 -6.6141 -6.5974 -6.5974 -6.5769 -6.5769 -6.5549 -6.5549 1.2319 1.2319 1.2595 1.2595 1.3247 1.3247 1.6048 1.6048 1.6282 1.6282 1.6725 1.6725 1.9088 1.9088 1.9299 1.9299 1.9381 1.9381 2.0713 2.0713 2.1428 2.1428 2.4506 2.4506 2.8675 2.8675 2.8792 2.8792 3.0894 3.0894 3.1810 3.1810 3.1994 3.1994 3.4683 3.4683 3.8079 3.8079 3.9808 3.9808 4.1849 4.1849 4.2893 4.2893 4.3594 4.3594 4.4074 4.4074 8.4516 8.4516 8.6040 8.6040 8.7261 8.7261 8.9664 8.9664 9.9537 9.9537 10.1143 10.1143 10.1801 10.1801 10.2489 10.2489 10.3987 10.3987 10.6814 10.6814 10.8689 10.8689 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 ( 8686 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3828 -32.3828 -32.3826 -32.3826 -32.2956 -32.2956 -32.2955 -32.2955 -23.5044 -23.5044 -23.1544 -23.1544 -23.1529 -23.1529 -16.1865 -16.1865 -14.9411 -14.9411 -14.9232 -14.9232 -11.6553 -11.6553 -11.3134 -11.3134 -11.2536 -11.2536 -11.2225 -11.2225 -10.8772 -10.8772 -10.8209 -10.8209 -10.7136 -10.7136 -10.6439 -10.6439 -7.1622 -7.1622 -6.9157 -6.9157 -6.8918 -6.8918 -6.8346 -6.8346 -6.8221 -6.8221 -6.5881 -6.5881 -6.5878 -6.5878 -6.5509 -6.5509 -6.5485 -6.5485 1.1395 1.1395 1.3081 1.3081 1.3312 1.3312 1.4878 1.4878 1.6908 1.6908 1.7320 1.7320 1.7362 1.7362 1.9133 1.9133 1.9773 1.9773 2.0790 2.0790 2.3384 2.3384 2.4273 2.4273 2.8032 2.8032 3.0537 3.0537 3.2155 3.2155 3.2706 3.2706 3.3446 3.3446 3.3540 3.3540 3.5063 3.5063 3.7704 3.7704 3.9166 3.9166 4.2040 4.2040 4.2224 4.2224 4.5185 4.5185 8.4635 8.4635 8.8528 8.8528 8.8827 8.8827 9.0648 9.0648 9.5857 9.5857 9.8708 9.8708 10.2711 10.2711 10.3298 10.3298 10.5262 10.5262 10.6899 10.6899 11.5405 11.5405 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 0.2573 ( 8704 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3827 -32.3827 -32.3826 -32.3826 -32.2956 -32.2956 -32.2955 -32.2955 -23.5045 -23.5045 -23.1542 -23.1542 -23.1529 -23.1529 -16.1862 -16.1862 -14.9404 -14.9404 -14.9229 -14.9229 -11.6707 -11.6707 -11.3217 -11.3217 -11.2433 -11.2433 -11.2245 -11.2245 -10.9020 -10.9020 -10.8004 -10.8004 -10.7042 -10.7042 -10.6387 -10.6387 -7.1629 -7.1629 -6.9150 -6.9150 -6.8904 -6.8904 -6.8346 -6.8346 -6.8190 -6.8190 -6.5881 -6.5881 -6.5798 -6.5798 -6.5509 -6.5509 -6.5413 -6.5413 1.1468 1.1468 1.2975 1.2975 1.3080 1.3080 1.5177 1.5177 1.6183 1.6183 1.7044 1.7044 1.8365 1.8365 1.9004 1.9004 1.9194 1.9194 2.0149 2.0149 2.2040 2.2040 2.5989 2.5989 2.7773 2.7773 2.9960 2.9960 3.1882 3.1882 3.3141 3.3141 3.3682 3.3682 3.4499 3.4499 3.4656 3.4656 3.8659 3.8659 3.9285 3.9285 4.1712 4.1712 4.2517 4.2517 4.4316 4.4316 8.5176 8.5176 8.7590 8.7590 8.9258 8.9258 9.0323 9.0323 9.6380 9.6380 9.9842 9.9842 10.2472 10.2472 10.4144 10.4144 10.5154 10.5154 10.8096 10.8096 11.7292 11.7292 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 ( 8698 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3827 -32.3827 -32.3826 -32.3826 -32.2956 -32.2956 -32.2955 -32.2955 -23.5044 -23.5044 -23.1543 -23.1543 -23.1530 -23.1530 -16.1865 -16.1865 -14.9378 -14.9378 -14.9267 -14.9267 -11.5566 -11.5566 -11.5110 -11.5110 -11.2881 -11.2881 -11.0364 -11.0364 -10.9248 -10.9248 -10.8119 -10.8119 -10.7125 -10.7125 -10.6593 -10.6593 -7.1620 -7.1620 -6.9143 -6.9143 -6.8938 -6.8938 -6.8300 -6.8300 -6.8217 -6.8217 -6.5850 -6.5850 -6.5769 -6.5769 -6.5629 -6.5629 -6.5554 -6.5554 1.1807 1.1807 1.2811 1.2811 1.3230 1.3230 1.4770 1.4770 1.5776 1.5776 1.7375 1.7375 1.7777 1.7777 1.9617 1.9617 2.0130 2.0130 2.1116 2.1116 2.4594 2.4594 2.4774 2.4774 2.6265 2.6265 2.8932 2.8932 3.1036 3.1036 3.2620 3.2620 3.4125 3.4125 3.4661 3.4661 3.5605 3.5605 3.8055 3.8055 3.8890 3.8890 4.1962 4.1962 4.3610 4.3610 4.3870 4.3870 8.5817 8.5817 8.6897 8.6897 8.8543 8.8543 9.0728 9.0728 9.6957 9.6957 10.0918 10.0918 10.1688 10.1688 10.2159 10.2159 10.5133 10.5133 10.5664 10.5664 11.2073 11.2073 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 0.2573 ( 8685 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3827 -32.3827 -32.3826 -32.3826 -32.2956 -32.2956 -32.2955 -32.2955 -23.5045 -23.5045 -23.1542 -23.1542 -23.1530 -23.1530 -16.1862 -16.1862 -14.9370 -14.9370 -14.9266 -14.9266 -11.5707 -11.5707 -11.5162 -11.5162 -11.2933 -11.2933 -11.0233 -11.0233 -10.9404 -10.9404 -10.8026 -10.8026 -10.7048 -10.7048 -10.6540 -10.6540 -7.1626 -7.1626 -6.9136 -6.9136 -6.8914 -6.8914 -6.8322 -6.8322 -6.8175 -6.8175 -6.5831 -6.5831 -6.5735 -6.5735 -6.5593 -6.5593 -6.5489 -6.5489 1.1998 1.1998 1.3107 1.3107 1.3190 1.3190 1.4907 1.4907 1.5155 1.5155 1.6975 1.6975 1.7737 1.7737 1.9038 1.9038 1.9285 1.9285 2.0578 2.0578 2.4449 2.4449 2.5199 2.5199 2.7111 2.7111 2.9587 2.9587 3.1270 3.1270 3.2525 3.2525 3.3292 3.3292 3.5308 3.5308 3.5653 3.5653 3.8663 3.8663 3.9434 3.9434 4.1926 4.1926 4.2680 4.2680 4.3667 4.3667 8.6514 8.6514 8.6994 8.6994 8.8538 8.8538 8.9787 8.9787 9.7558 9.7558 10.0878 10.0878 10.1435 10.1435 10.2372 10.2372 10.6490 10.6490 10.7168 10.7168 11.5184 11.5184 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 0.2887-0.2573 ( 8663 PWs) bands (ev): -58.5921 -58.5921 -58.5921 -58.5921 -34.8279 -34.8279 -33.1572 -33.1572 -33.1571 -33.1571 -32.3827 -32.3827 -32.3826 -32.3826 -32.2956 -32.2956 -32.2955 -32.2955 -23.5047 -23.5047 -23.1551 -23.1551 -23.1526 -23.1526 -16.1858 -16.1858 -14.9398 -14.9398 -14.9204 -14.9204 -11.6380 -11.6380 -11.4830 -11.4830 -11.2262 -11.2262 -11.0474 -11.0474 -10.9190 -10.9190 -10.8130 -10.8130 -10.6906 -10.6906 -10.6488 -10.6488 -7.1664 -7.1664 -6.9160 -6.9160 -6.8940 -6.8940 -6.8556 -6.8556 -6.8403 -6.8403 -6.6124 -6.6124 -6.5992 -6.5992 -6.5765 -6.5765 -6.5550 -6.5550 1.2506 1.2506 1.2958 1.2958 1.3500 1.3500 1.5784 1.5784 1.5883 1.5883 1.7260 1.7260 1.7675 1.7675 1.8540 1.8540 1.9031 1.9031 2.1102 2.1102 2.2241 2.2241 2.5211 2.5211 2.9020 2.9020 3.0225 3.0225 3.0443 3.0443 3.0982 3.0982 3.1335 3.1335 3.4808 3.4808 3.8101 3.8101 4.0883 4.0883 4.1127 4.1127 4.2223 4.2223 4.3012 4.3012 4.4924 4.4924 8.4245 8.4245 8.6369 8.6369 8.7796 8.7796 8.9188 8.9188 9.8907 9.8907 10.0406 10.0406 10.0526 10.0526 10.4490 10.4490 10.4568 10.4568 10.7008 10.7008 10.8767 10.8767 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 7.3579 ev ! total energy = -811.65176781 Ry Harris-Foulkes estimate = -811.65176781 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -442.94205409 Ry hartree contribution = 266.04151796 Ry xc contribution = -152.49490126 Ry ewald contribution = -482.25633043 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file K3YV2O8.save init_run : 2.61s CPU 2.83s WALL ( 1 calls) electrons : 83.76s CPU 89.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.63s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 67.20s CPU 67.93s WALL ( 16 calls) sum_band : 12.09s CPU 14.58s WALL ( 16 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.26s CPU 0.26s WALL ( 17 calls) newd : 4.03s CPU 6.71s WALL ( 17 calls) mix_rho : 0.16s CPU 0.17s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 297 calls) cegterg : 65.78s CPU 66.45s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.20s WALL ( 144 calls) addusdens : 2.99s CPU 5.36s WALL ( 16 calls) Called by *egterg: h_psi : 36.44s CPU 37.07s WALL ( 672 calls) s_psi : 3.38s CPU 3.36s WALL ( 672 calls) g_psi : 0.06s CPU 0.05s WALL ( 519 calls) cdiaghg : 20.39s CPU 20.45s WALL ( 663 calls) cegterg:over : 2.89s CPU 2.85s WALL ( 519 calls) cegterg:upda : 1.82s CPU 1.86s WALL ( 519 calls) cegterg:last : 0.69s CPU 0.67s WALL ( 144 calls) cdiaghg:chol : 0.96s CPU 0.97s WALL ( 663 calls) cdiaghg:inve : 0.68s CPU 0.76s WALL ( 663 calls) cdiaghg:para : 1.53s CPU 1.50s WALL ( 1326 calls) Called by h_psi: h_psi:vloc : 29.54s CPU 30.14s WALL ( 672 calls) h_psi:vnl : 6.84s CPU 6.83s WALL ( 672 calls) add_vuspsi : 3.54s CPU 3.51s WALL ( 672 calls) General routines calbec : 4.52s CPU 4.55s WALL ( 816 calls) fft : 0.79s CPU 0.77s WALL ( 511 calls) ffts : 0.02s CPU 0.04s WALL ( 132 calls) fftw : 31.89s CPU 32.76s WALL ( 244732 calls) interpolate : 0.21s CPU 0.21s WALL ( 132 calls) Parallel routines fft_scatter : 21.54s CPU 22.13s WALL ( 245375 calls) PWSCF : 1m31.63s CPU 1m42.88s WALL This run was terminated on: 5:45: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=