Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:23:15 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 74 19 6120 4266 591 Max 95 75 21 6123 4286 598 Sum 3403 2677 721 220375 153935 21417 bravais-lattice index = 14 lattice parameter (alat) = 12.8842 a.u. unit-cell volume = 4865.0732 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 12.884152 celldm(2)= 1.331916 celldm(3)= 1.707832 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.331916 0.000000 ) a(3) = ( 0.000000 0.000000 1.707832 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.750798 -0.000000 ) b(3) = ( 0.000000 0.000000 0.585538 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1951792), wk = 0.0740741 k( 3) = ( 0.0000000 0.2502661 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2502661 0.1951792), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1951792), wk = 0.1481481 k( 7) = ( 0.3333333 0.2502661 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2502661 0.1951792), wk = 0.1481481 k( 9) = ( 0.0000000 0.2502661 -0.1951792), wk = 0.0740741 k( 10) = ( -0.3333333 0.2502661 -0.1951792), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 220375 G-vectors FFT dimensions: ( 60, 75, 100) Smooth grid: 153935 G-vectors FFT dimensions: ( 54, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.81 Mb ( 1072, 172) NL pseudopotentials 4.12 Mb ( 536, 504) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.05 Mb ( 6122) G-vector shells 0.02 Mb ( 3068) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.25 Mb ( 1072, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 2.65 Mb ( 504, 2, 172) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 143.85246, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 6.5 total cpu time spent up to now is 43.1 secs total energy = -691.78909115 Ry Harris-Foulkes estimate = -691.98924955 Ry estimated scf accuracy < 0.39811673 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 4.7 total cpu time spent up to now is 63.2 secs total energy = -691.81570353 Ry Harris-Foulkes estimate = -692.03431650 Ry estimated scf accuracy < 0.43520098 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 2.2 total cpu time spent up to now is 78.0 secs total energy = -691.91425971 Ry Harris-Foulkes estimate = -691.93076921 Ry estimated scf accuracy < 0.03782852 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 4.2 total cpu time spent up to now is 95.7 secs total energy = -691.92113252 Ry Harris-Foulkes estimate = -691.93061748 Ry estimated scf accuracy < 0.02591040 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 3.3 total cpu time spent up to now is 110.6 secs total energy = -691.92556068 Ry Harris-Foulkes estimate = -691.92593491 Ry estimated scf accuracy < 0.00091469 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-07, avg # of iterations = 4.3 total cpu time spent up to now is 128.1 secs total energy = -691.92577087 Ry Harris-Foulkes estimate = -691.92578022 Ry estimated scf accuracy < 0.00003797 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 146.1 secs total energy = -691.92578198 Ry Harris-Foulkes estimate = -691.92578551 Ry estimated scf accuracy < 0.00001136 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 162.6 secs total energy = -691.92578398 Ry Harris-Foulkes estimate = -691.92578635 Ry estimated scf accuracy < 0.00000607 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 2.9 total cpu time spent up to now is 176.9 secs total energy = -691.92578474 Ry Harris-Foulkes estimate = -691.92578620 Ry estimated scf accuracy < 0.00000519 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 190.4 secs total energy = -691.92578544 Ry Harris-Foulkes estimate = -691.92578548 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 208.5 secs total energy = -691.92578548 Ry Harris-Foulkes estimate = -691.92578549 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-11, avg # of iterations = 3.0 total cpu time spent up to now is 224.0 secs total energy = -691.92578548 Ry Harris-Foulkes estimate = -691.92578549 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 3.0 total cpu time spent up to now is 238.8 secs total energy = -691.92578549 Ry Harris-Foulkes estimate = -691.92578549 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 252.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19199 PWs) bands (ev): -21.0326 -21.0326 -21.0235 -21.0235 -21.0216 -21.0216 -21.0214 -21.0214 -20.9984 -20.9984 -20.9931 -20.9931 -20.9926 -20.9926 -20.9901 -20.9901 -7.7545 -7.7545 -7.7465 -7.7465 -7.7416 -7.7416 -7.7240 -7.7240 -7.7196 -7.7196 -7.7138 -7.7138 -7.6875 -7.6875 -7.6235 -7.6235 -5.9232 -5.9232 -5.9229 -5.9229 -5.8742 -5.8742 -5.8662 -5.8662 -5.8252 -5.8252 -5.7862 -5.7862 -5.7779 -5.7779 -5.7383 -5.7383 -5.7293 -5.7293 -5.7132 -5.7132 -5.7060 -5.7060 -5.6406 -5.6406 -5.6265 -5.6265 -5.6032 -5.6032 -5.5981 -5.5981 -5.5884 -5.5884 -4.4888 -4.4888 -4.1874 -4.1874 -4.1132 -4.1132 -4.0870 -4.0870 -0.2468 -0.2468 -0.1949 -0.1949 0.0359 0.0359 0.0674 0.0674 0.1146 0.1146 0.1576 0.1576 0.1865 0.1865 0.1939 0.1939 0.2570 0.2570 0.3167 0.3167 0.3436 0.3436 0.4811 0.4811 3.2370 3.2370 4.1431 4.1431 4.2847 4.2847 4.3966 4.3966 4.4675 4.4675 4.6211 4.6211 4.8973 4.8973 4.9054 4.9054 5.0128 5.0128 5.0478 5.0478 5.0715 5.0715 5.1410 5.1410 5.2867 5.2867 5.3083 5.3083 5.3875 5.3875 5.4472 5.4472 5.6328 5.6328 5.6754 5.6754 5.7327 5.7327 5.7916 5.7916 6.1158 6.1158 6.3344 6.3344 6.3774 6.3774 6.4876 6.4876 7.5722 7.5722 7.6741 7.6741 8.0304 8.0304 8.1225 8.1225 8.1490 8.1490 8.5218 8.5218 8.5889 8.5889 8.7492 8.7492 8.8551 8.8551 9.0767 9.0767 9.1733 9.1733 9.2005 9.2005 9.2360 9.2360 9.3429 9.3429 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1952 ( 19237 PWs) bands (ev): -21.0309 -21.0309 -21.0268 -21.0268 -21.0212 -21.0212 -21.0209 -21.0209 -20.9967 -20.9967 -20.9939 -20.9939 -20.9923 -20.9923 -20.9908 -20.9908 -7.7518 -7.7518 -7.7474 -7.7474 -7.7425 -7.7425 -7.7341 -7.7341 -7.7184 -7.7184 -7.7126 -7.7126 -7.6672 -7.6672 -7.6367 -7.6367 -5.9326 -5.9326 -5.9203 -5.9203 -5.8641 -5.8641 -5.8493 -5.8493 -5.8136 -5.8136 -5.7813 -5.7813 -5.7752 -5.7752 -5.7616 -5.7616 -5.7213 -5.7213 -5.7053 -5.7053 -5.6964 -5.6964 -5.6607 -5.6607 -5.6379 -5.6379 -5.6321 -5.6321 -5.5963 -5.5963 -5.5913 -5.5913 -4.3901 -4.3901 -4.2277 -4.2277 -4.1228 -4.1228 -4.1187 -4.1187 -0.1580 -0.1580 -0.1202 -0.1202 0.0100 0.0100 0.0620 0.0620 0.0681 0.0681 0.0918 0.0918 0.1075 0.1075 0.1354 0.1354 0.2697 0.2697 0.3137 0.3137 0.4184 0.4184 0.4907 0.4907 3.5121 3.5121 4.0270 4.0270 4.2232 4.2232 4.4901 4.4901 4.5212 4.5212 4.5713 4.5713 4.8395 4.8395 4.9059 4.9059 4.9387 4.9387 4.9753 4.9753 4.9977 4.9977 5.0318 5.0318 5.2680 5.2680 5.3502 5.3502 5.4645 5.4645 5.5207 5.5207 5.5985 5.5985 5.6373 5.6373 5.6434 5.6434 5.6478 5.6478 6.1657 6.1657 6.2745 6.2745 6.4264 6.4264 6.5359 6.5359 7.7008 7.7008 7.7737 7.7737 7.9684 7.9684 8.3500 8.3500 8.4024 8.4024 8.4286 8.4286 8.8561 8.8561 8.9098 8.9098 8.9554 8.9554 8.9873 8.9873 9.1099 9.1099 9.1942 9.1942 9.2232 9.2232 9.2852 9.2852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2503-0.0000 ( 19274 PWs) bands (ev): -21.0303 -21.0303 -21.0255 -21.0255 -21.0218 -21.0218 -21.0217 -21.0217 -20.9971 -20.9971 -20.9944 -20.9944 -20.9920 -20.9920 -20.9908 -20.9908 -7.7523 -7.7523 -7.7496 -7.7496 -7.7381 -7.7381 -7.7280 -7.7280 -7.7150 -7.7150 -7.6990 -7.6990 -7.6869 -7.6869 -7.6445 -7.6445 -5.9304 -5.9304 -5.9190 -5.9190 -5.8543 -5.8543 -5.8310 -5.8310 -5.8057 -5.8057 -5.7950 -5.7950 -5.7709 -5.7709 -5.7607 -5.7607 -5.7466 -5.7466 -5.7351 -5.7351 -5.6974 -5.6974 -5.6874 -5.6874 -5.6307 -5.6307 -5.6125 -5.6125 -5.6065 -5.6065 -5.5908 -5.5908 -4.3549 -4.3549 -4.1792 -4.1792 -4.1299 -4.1299 -4.0881 -4.0881 -0.2187 -0.2187 -0.1530 -0.1530 -0.0845 -0.0845 0.0381 0.0381 0.0935 0.0935 0.1713 0.1713 0.1729 0.1729 0.2103 0.2103 0.2365 0.2365 0.2732 0.2732 0.2846 0.2846 0.2855 0.2855 3.4964 3.4964 4.0757 4.0757 4.2399 4.2399 4.2993 4.2993 4.5950 4.5950 4.8191 4.8191 4.9612 4.9612 5.0238 5.0238 5.0499 5.0499 5.0753 5.0753 5.1664 5.1664 5.3225 5.3225 5.4500 5.4500 5.4615 5.4615 5.4986 5.4986 5.6049 5.6049 5.6841 5.6841 5.6993 5.6993 5.8081 5.8081 5.8732 5.8732 6.0956 6.0956 6.2330 6.2330 6.2781 6.2781 6.3357 6.3357 7.5650 7.5650 7.6778 7.6778 7.9278 7.9278 8.0197 8.0197 8.0664 8.0664 8.1038 8.1038 8.2737 8.2737 8.3908 8.3908 8.7573 8.7573 8.8888 8.8888 8.9730 8.9730 9.4291 9.4291 9.5092 9.5092 9.5282 9.5282 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2503 0.1952 ( 19263 PWs) bands (ev): -21.0289 -21.0289 -21.0262 -21.0262 -21.0227 -21.0227 -21.0219 -21.0219 -20.9956 -20.9956 -20.9934 -20.9934 -20.9931 -20.9931 -20.9916 -20.9916 -7.7498 -7.7498 -7.7483 -7.7483 -7.7411 -7.7411 -7.7371 -7.7371 -7.7065 -7.7065 -7.6945 -7.6945 -7.6803 -7.6803 -7.6556 -7.6556 -5.9174 -5.9174 -5.8953 -5.8953 -5.8622 -5.8622 -5.8423 -5.8423 -5.8133 -5.8133 -5.8057 -5.8057 -5.7721 -5.7721 -5.7542 -5.7542 -5.7445 -5.7445 -5.7310 -5.7310 -5.7175 -5.7175 -5.6945 -5.6945 -5.6257 -5.6257 -5.6160 -5.6160 -5.5998 -5.5998 -5.5929 -5.5929 -4.2892 -4.2892 -4.1795 -4.1795 -4.1511 -4.1511 -4.1203 -4.1203 -0.1910 -0.1910 -0.1662 -0.1662 -0.1417 -0.1417 -0.0468 -0.0468 0.1093 0.1093 0.1496 0.1496 0.1613 0.1613 0.2064 0.2064 0.2313 0.2313 0.2630 0.2630 0.3617 0.3617 0.3907 0.3907 3.6843 3.6843 4.0708 4.0708 4.1699 4.1699 4.3111 4.3111 4.4971 4.4971 4.7014 4.7014 4.9452 4.9452 4.9932 4.9932 5.0247 5.0247 5.0553 5.0553 5.1355 5.1355 5.2264 5.2264 5.3619 5.3619 5.3939 5.3939 5.4657 5.4657 5.5399 5.5399 5.7119 5.7119 5.7780 5.7780 5.8618 5.8618 5.9396 5.9396 6.1111 6.1111 6.1890 6.1890 6.3837 6.3837 6.4039 6.4039 7.8154 7.8154 7.8859 7.8859 7.9373 7.9373 8.1321 8.1321 8.2087 8.2087 8.3319 8.3319 8.4547 8.4547 8.4973 8.4973 8.7914 8.7914 8.8945 8.8945 9.0026 9.0026 9.1394 9.1394 9.1715 9.1715 9.2229 9.2229 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 19255 PWs) bands (ev): -21.0272 -21.0272 -21.0221 -21.0221 -21.0210 -21.0210 -21.0206 -21.0206 -21.0007 -21.0007 -20.9967 -20.9967 -20.9932 -20.9932 -20.9917 -20.9917 -7.7471 -7.7471 -7.7448 -7.7448 -7.7321 -7.7321 -7.7310 -7.7310 -7.7211 -7.7211 -7.7129 -7.7129 -7.6992 -7.6992 -7.6578 -7.6578 -5.9648 -5.9648 -5.9384 -5.9384 -5.8924 -5.8924 -5.8697 -5.8697 -5.8458 -5.8458 -5.7977 -5.7977 -5.7704 -5.7704 -5.7582 -5.7582 -5.7322 -5.7322 -5.7070 -5.7070 -5.6884 -5.6884 -5.6558 -5.6558 -5.6335 -5.6335 -5.6163 -5.6163 -5.5998 -5.5998 -5.5879 -5.5879 -4.2700 -4.2700 -4.1550 -4.1550 -4.1120 -4.1120 -4.0906 -4.0906 -0.1495 -0.1495 -0.0928 -0.0928 -0.0306 -0.0306 0.0780 0.0780 0.1055 0.1055 0.1202 0.1202 0.1673 0.1673 0.1884 0.1884 0.2532 0.2532 0.3229 0.3229 0.3484 0.3484 0.4402 0.4402 3.9085 3.9085 4.2554 4.2554 4.2737 4.2737 4.4774 4.4774 4.5832 4.5832 4.5929 4.5929 4.6620 4.6620 4.8607 4.8607 4.9068 4.9068 5.0442 5.0442 5.1565 5.1565 5.2049 5.2049 5.2614 5.2614 5.3402 5.3402 5.3583 5.3583 5.4459 5.4459 5.6940 5.6940 5.7223 5.7223 5.7270 5.7270 5.7565 5.7565 5.7996 5.7996 6.0780 6.0780 6.5169 6.5169 6.7915 6.7915 7.4704 7.4704 7.5763 7.5763 7.7846 7.7846 7.8578 7.8578 8.1691 8.1691 8.3609 8.3609 8.4851 8.4851 8.5900 8.5900 8.7393 8.7393 8.9131 8.9131 8.9561 8.9561 8.9944 8.9944 8.9970 8.9970 9.1359 9.1360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1952 ( 19232 PWs) bands (ev): -21.0261 -21.0261 -21.0236 -21.0236 -21.0209 -21.0209 -21.0207 -21.0207 -20.9995 -20.9995 -20.9976 -20.9976 -20.9928 -20.9928 -20.9921 -20.9921 -7.7486 -7.7486 -7.7432 -7.7432 -7.7349 -7.7349 -7.7303 -7.7303 -7.7202 -7.7202 -7.7137 -7.7137 -7.6881 -7.6881 -7.6670 -7.6670 -5.9547 -5.9547 -5.9339 -5.9339 -5.8996 -5.8996 -5.8756 -5.8756 -5.8296 -5.8296 -5.7906 -5.7906 -5.7748 -5.7748 -5.7580 -5.7580 -5.7354 -5.7354 -5.7270 -5.7270 -5.6851 -5.6851 -5.6563 -5.6563 -5.6408 -5.6408 -5.6288 -5.6288 -5.5983 -5.5983 -5.5767 -5.5767 -4.2263 -4.2263 -4.1589 -4.1589 -4.1272 -4.1272 -4.1066 -4.1066 -0.1997 -0.1997 -0.1593 -0.1593 0.0292 0.0292 0.1011 0.1011 0.1193 0.1193 0.1408 0.1408 0.1599 0.1599 0.1901 0.1901 0.2472 0.2472 0.2746 0.2746 0.4181 0.4181 0.4479 0.4479 4.0036 4.0036 4.1875 4.1875 4.2773 4.2773 4.3969 4.3969 4.4353 4.4353 4.5548 4.5548 4.6518 4.6518 4.7442 4.7442 4.9255 4.9255 5.0602 5.0602 5.1681 5.1681 5.1835 5.1835 5.2602 5.2602 5.3743 5.3743 5.5532 5.5532 5.6154 5.6154 5.6837 5.6837 5.7153 5.7153 5.7554 5.7554 5.9082 5.9082 5.9513 5.9513 5.9719 5.9719 6.4448 6.4448 6.6087 6.6087 7.3984 7.3984 7.5567 7.5567 7.7239 7.7239 7.7912 7.7912 8.0590 8.0590 8.3126 8.3126 8.3332 8.3332 8.4857 8.4857 8.6981 8.6981 8.8172 8.8172 8.9207 8.9207 9.0387 9.0387 9.1527 9.1527 9.2656 9.2657 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2503-0.0000 ( 19239 PWs) bands (ev): -21.0258 -21.0258 -21.0231 -21.0231 -21.0211 -21.0211 -21.0208 -21.0208 -20.9987 -20.9987 -20.9956 -20.9956 -20.9950 -20.9950 -20.9931 -20.9931 -7.7442 -7.7442 -7.7425 -7.7425 -7.7350 -7.7350 -7.7240 -7.7240 -7.7209 -7.7209 -7.7054 -7.7054 -7.7040 -7.7040 -7.6737 -7.6737 -5.9551 -5.9551 -5.9376 -5.9376 -5.8971 -5.8971 -5.8686 -5.8686 -5.8345 -5.8345 -5.8232 -5.8232 -5.7968 -5.7968 -5.7619 -5.7619 -5.7220 -5.7220 -5.7048 -5.7048 -5.6785 -5.6785 -5.6486 -5.6486 -5.6367 -5.6367 -5.6198 -5.6198 -5.6092 -5.6092 -5.5848 -5.5848 -4.2064 -4.2064 -4.1357 -4.1357 -4.1147 -4.1147 -4.0798 -4.0798 -0.1172 -0.1172 -0.1054 -0.1054 -0.0473 -0.0473 -0.0046 -0.0046 0.0343 0.0343 0.1422 0.1422 0.1594 0.1594 0.1748 0.1748 0.2453 0.2453 0.2574 0.2574 0.2896 0.2896 0.3241 0.3241 4.0981 4.0981 4.3571 4.3571 4.5582 4.5582 4.5688 4.5688 4.6266 4.6266 4.7479 4.7479 4.8535 4.8535 4.9607 4.9607 5.0124 5.0124 5.0614 5.0614 5.1712 5.1712 5.2145 5.2145 5.2368 5.2368 5.2692 5.2692 5.3631 5.3631 5.4815 5.4815 5.7080 5.7080 5.7793 5.7793 5.8171 5.8171 5.8531 5.8531 5.9452 5.9452 6.0931 6.0931 6.2458 6.2458 6.3534 6.3534 7.6735 7.6735 7.6905 7.6905 7.7368 7.7368 7.8655 7.8655 8.0685 8.0685 8.1696 8.1696 8.2239 8.2239 8.3243 8.3243 8.3563 8.3563 8.5576 8.5576 8.6861 8.6861 8.9032 8.9032 8.9319 8.9319 9.1286 9.1286 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2503 0.1952 ( 19234 PWs) bands (ev): -21.0249 -21.0249 -21.0234 -21.0234 -21.0215 -21.0215 -21.0211 -21.0211 -20.9979 -20.9979 -20.9963 -20.9963 -20.9945 -20.9945 -20.9936 -20.9936 -7.7438 -7.7438 -7.7405 -7.7405 -7.7347 -7.7347 -7.7286 -7.7286 -7.7157 -7.7157 -7.7075 -7.7075 -7.6975 -7.6975 -7.6814 -7.6814 -5.9414 -5.9414 -5.9260 -5.9260 -5.8973 -5.8973 -5.8702 -5.8702 -5.8544 -5.8544 -5.8236 -5.8236 -5.7923 -5.7923 -5.7698 -5.7698 -5.7300 -5.7300 -5.7089 -5.7089 -5.6839 -5.6839 -5.6517 -5.6517 -5.6288 -5.6288 -5.6164 -5.6164 -5.6049 -5.6049 -5.5841 -5.5841 -4.1758 -4.1758 -4.1338 -4.1338 -4.1205 -4.1205 -4.0992 -4.0992 -0.1718 -0.1718 -0.1568 -0.1568 -0.0969 -0.0969 -0.0385 -0.0385 0.1086 0.1086 0.1431 0.1431 0.1537 0.1537 0.1672 0.1672 0.2628 0.2628 0.2759 0.2759 0.3633 0.3633 0.3807 0.3807 4.1446 4.1446 4.3128 4.3128 4.3378 4.3378 4.4793 4.4793 4.6338 4.6338 4.6714 4.6714 4.8433 4.8433 4.9127 4.9127 5.0094 5.0094 5.0618 5.0618 5.1636 5.1636 5.2028 5.2028 5.2998 5.2998 5.3273 5.3273 5.3694 5.3694 5.5538 5.5538 5.7494 5.7494 5.7879 5.7879 5.8152 5.8152 5.8576 5.8576 6.1599 6.1599 6.2009 6.2009 6.3531 6.3531 6.3915 6.3915 7.4781 7.4781 7.6408 7.6408 7.7602 7.7602 7.8829 7.8829 7.9625 7.9625 8.0500 8.0500 8.1843 8.1843 8.3565 8.3565 8.5894 8.5894 8.6500 8.6500 8.7614 8.7614 8.8255 8.8255 8.9310 8.9310 8.9630 8.9630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2503-0.1952 ( 19263 PWs) bands (ev): -21.0289 -21.0289 -21.0262 -21.0262 -21.0227 -21.0227 -21.0219 -21.0219 -20.9956 -20.9956 -20.9934 -20.9934 -20.9931 -20.9931 -20.9916 -20.9916 -7.7497 -7.7497 -7.7483 -7.7483 -7.7411 -7.7411 -7.7371 -7.7371 -7.7065 -7.7065 -7.6945 -7.6945 -7.6803 -7.6803 -7.6556 -7.6556 -5.9174 -5.9174 -5.8953 -5.8953 -5.8622 -5.8622 -5.8423 -5.8423 -5.8133 -5.8133 -5.8057 -5.8057 -5.7721 -5.7721 -5.7542 -5.7542 -5.7445 -5.7445 -5.7310 -5.7310 -5.7175 -5.7175 -5.6945 -5.6945 -5.6257 -5.6257 -5.6160 -5.6160 -5.5998 -5.5998 -5.5929 -5.5929 -4.2892 -4.2892 -4.1795 -4.1795 -4.1511 -4.1511 -4.1203 -4.1203 -0.1910 -0.1910 -0.1662 -0.1662 -0.1417 -0.1417 -0.0468 -0.0468 0.1093 0.1093 0.1496 0.1496 0.1613 0.1613 0.2064 0.2064 0.2313 0.2313 0.2630 0.2630 0.3617 0.3617 0.3907 0.3907 3.6843 3.6843 4.0708 4.0708 4.1699 4.1699 4.3111 4.3111 4.4971 4.4971 4.7014 4.7014 4.9452 4.9452 4.9932 4.9932 5.0247 5.0247 5.0553 5.0553 5.1354 5.1354 5.2264 5.2264 5.3619 5.3619 5.3939 5.3939 5.4657 5.4657 5.5400 5.5400 5.7119 5.7119 5.7780 5.7780 5.8618 5.8618 5.9396 5.9396 6.1111 6.1111 6.1890 6.1890 6.3837 6.3837 6.4039 6.4039 7.8155 7.8155 7.8859 7.8859 7.9372 7.9372 8.1321 8.1321 8.2087 8.2087 8.3319 8.3319 8.4547 8.4547 8.4973 8.4973 8.7914 8.7914 8.8945 8.8945 9.0026 9.0026 9.1394 9.1394 9.1715 9.1715 9.2229 9.2229 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2503-0.1952 ( 19234 PWs) bands (ev): -21.0249 -21.0249 -21.0234 -21.0234 -21.0215 -21.0215 -21.0211 -21.0211 -20.9979 -20.9979 -20.9963 -20.9963 -20.9945 -20.9945 -20.9936 -20.9936 -7.7438 -7.7438 -7.7405 -7.7405 -7.7347 -7.7347 -7.7286 -7.7286 -7.7157 -7.7157 -7.7075 -7.7075 -7.6975 -7.6975 -7.6814 -7.6814 -5.9414 -5.9414 -5.9260 -5.9260 -5.8973 -5.8973 -5.8702 -5.8702 -5.8544 -5.8544 -5.8236 -5.8236 -5.7923 -5.7923 -5.7698 -5.7698 -5.7300 -5.7300 -5.7089 -5.7089 -5.6839 -5.6839 -5.6517 -5.6517 -5.6288 -5.6288 -5.6164 -5.6164 -5.6049 -5.6049 -5.5841 -5.5841 -4.1758 -4.1758 -4.1338 -4.1338 -4.1205 -4.1205 -4.0992 -4.0992 -0.1718 -0.1718 -0.1568 -0.1568 -0.0969 -0.0969 -0.0385 -0.0385 0.1086 0.1086 0.1431 0.1431 0.1537 0.1537 0.1672 0.1672 0.2628 0.2628 0.2759 0.2759 0.3633 0.3633 0.3807 0.3807 4.1446 4.1446 4.3128 4.3128 4.3378 4.3378 4.4793 4.4793 4.6338 4.6338 4.6714 4.6714 4.8433 4.8433 4.9127 4.9127 5.0094 5.0094 5.0618 5.0618 5.1636 5.1636 5.2028 5.2028 5.2998 5.2998 5.3273 5.3273 5.3694 5.3694 5.5538 5.5538 5.7494 5.7494 5.7879 5.7879 5.8152 5.8152 5.8576 5.8576 6.1599 6.1599 6.2009 6.2009 6.3531 6.3531 6.3915 6.3915 7.4781 7.4781 7.6408 7.6408 7.7602 7.7602 7.8829 7.8829 7.9625 7.9625 8.0500 8.0500 8.1843 8.1843 8.3565 8.3565 8.5894 8.5894 8.6500 8.6500 8.7614 8.7614 8.8255 8.8255 8.9310 8.9310 8.9630 8.9630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0889 ev ! total energy = -691.92578549 Ry Harris-Foulkes estimate = -691.92578549 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -20.31217127 Ry hartree contribution = 65.56622457 Ry xc contribution = -268.48010863 Ry ewald contribution = -468.69973016 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaGe2.save init_run : 9.96s CPU 6.55s WALL ( 1 calls) electrons : 336.34s CPU 244.28s WALL ( 1 calls) Called by init_run: wfcinit : 7.99s CPU 5.40s WALL ( 1 calls) potinit : 0.38s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 258.96s CPU 202.80s WALL ( 15 calls) sum_band : 67.48s CPU 35.61s WALL ( 15 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 15 calls) v_h : 0.03s CPU 0.01s WALL ( 15 calls) v_xc : 0.30s CPU 0.16s WALL ( 15 calls) newd : 9.38s CPU 5.49s WALL ( 15 calls) mix_rho : 0.38s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.76s CPU 0.90s WALL ( 310 calls) cegterg : 240.38s CPU 193.09s WALL ( 150 calls) Called by sum_band: sum_band:bec : 6.30s CPU 3.19s WALL ( 150 calls) addusdens : 4.14s CPU 2.79s WALL ( 15 calls) Called by *egterg: h_psi : 163.62s CPU 116.02s WALL ( 671 calls) s_psi : 16.22s CPU 16.14s WALL ( 671 calls) g_psi : 0.34s CPU 0.33s WALL ( 511 calls) cdiaghg : 32.41s CPU 32.90s WALL ( 651 calls) cegterg:over : 11.06s CPU 11.05s WALL ( 511 calls) cegterg:upda : 9.52s CPU 9.56s WALL ( 511 calls) cegterg:last : 3.65s CPU 3.65s WALL ( 150 calls) cdiaghg:chol : 2.09s CPU 2.11s WALL ( 651 calls) cdiaghg:inve : 1.53s CPU 1.62s WALL ( 651 calls) cdiaghg:para : 2.98s CPU 3.02s WALL ( 1302 calls) Called by h_psi: h_psi:vloc : 131.08s CPU 84.95s WALL ( 671 calls) h_psi:vnl : 31.14s CPU 30.02s WALL ( 671 calls) add_vuspsi : 14.58s CPU 14.58s WALL ( 671 calls) General routines calbec : 31.81s CPU 23.20s WALL ( 821 calls) fft : 1.11s CPU 0.59s WALL ( 459 calls) ffts : 0.23s CPU 0.12s WALL ( 120 calls) fftw : 160.43s CPU 98.81s WALL ( 326604 calls) interpolate : 0.41s CPU 0.21s WALL ( 120 calls) Parallel routines fft_scatter : 50.24s CPU 34.47s WALL ( 327183 calls) PWSCF : 5m52.72s CPU 4m18.72s WALL This run was terminated on: 0:27:33 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=