Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 105 41 11 7255 1799 267 Max 106 42 12 7260 1822 272 Sum 3791 1507 427 261245 65207 9733 bravais-lattice index = 14 lattice parameter (alat) = 9.3180 a.u. unit-cell volume = 1772.1927 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 9.318050 celldm(2)= 1.296477 celldm(3)= 1.689550 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 1.296477 0.000000 ) a(3) = ( 0.000000 0.000000 1.689550 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.771321 -0.000000 ) b(3) = ( 0.000000 0.000000 0.591874 ) PseudoPot. # 1 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 PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Ba 10.00 137.32700 Ba( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6482387 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8447748 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6482387 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8447748 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6482387 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8447748 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6482387 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8447748 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1972912), wk = 0.0333333 k( 3) = ( 0.0000000 0.1928302 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1928302 0.1972912), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3856604 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3856604 0.1972912), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1972912), wk = 0.0666667 k( 9) = ( 0.2000000 0.1928302 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1928302 0.1972912), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3856604 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3856604 0.1972912), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1972912), wk = 0.0666667 k( 15) = ( 0.4000000 0.1928302 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1928302 0.1972912), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3856604 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3856604 0.1972912), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 261245 G-vectors FFT dimensions: ( 64, 80, 108) Smooth grid: 65207 G-vectors FFT dimensions: ( 40, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 458, 100) NL pseudopotentials 0.96 Mb ( 229, 276) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.06 Mb ( 7260) G-vector shells 0.03 Mb ( 3541) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 458, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 1.88 Mb ( 15360, 8) Initial potential from superposition of free atoms starting charge 83.93141, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 50.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.96E-04, avg # of iterations = 4.3 total cpu time spent up to now is 21.1 secs total energy = -591.68771626 Ry Harris-Foulkes estimate = -592.10141146 Ry estimated scf accuracy < 0.55435343 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-04, avg # of iterations = 3.9 total cpu time spent up to now is 29.7 secs total energy = -591.79913522 Ry Harris-Foulkes estimate = -592.23318854 Ry estimated scf accuracy < 0.90908256 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-04, avg # of iterations = 2.2 total cpu time spent up to now is 36.2 secs total energy = -591.95495331 Ry Harris-Foulkes estimate = -591.95947053 Ry estimated scf accuracy < 0.00941898 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 8.7 total cpu time spent up to now is 48.4 secs total energy = -591.96937756 Ry Harris-Foulkes estimate = -591.97092658 Ry estimated scf accuracy < 0.00431423 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 3.3 total cpu time spent up to now is 54.7 secs total energy = -591.96948300 Ry Harris-Foulkes estimate = -591.96979937 Ry estimated scf accuracy < 0.00079729 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-07, avg # of iterations = 3.7 total cpu time spent up to now is 62.6 secs total energy = -591.96972405 Ry Harris-Foulkes estimate = -591.96972863 Ry estimated scf accuracy < 0.00002279 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 3.4 total cpu time spent up to now is 70.7 secs total energy = -591.96973098 Ry Harris-Foulkes estimate = -591.96973331 Ry estimated scf accuracy < 0.00001044 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 77.1 secs total energy = -591.96973218 Ry Harris-Foulkes estimate = -591.96973225 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-10, avg # of iterations = 3.6 total cpu time spent up to now is 85.1 secs total energy = -591.96973231 Ry Harris-Foulkes estimate = -591.96973232 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 3.4 total cpu time spent up to now is 93.1 secs total energy = -591.96973232 Ry Harris-Foulkes estimate = -591.96973233 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 2.0 total cpu time spent up to now is 99.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8163 PWs) bands (ev): -18.2093 -18.2093 -18.1661 -18.1661 -18.1253 -18.1253 -18.1201 -18.1201 -4.9606 -4.9606 -4.9537 -4.9537 -4.8660 -4.8660 -4.6818 -4.6818 -3.1188 -3.1188 -3.0891 -3.0891 -3.0268 -3.0268 -2.9184 -2.9184 -2.8826 -2.8826 -2.6551 -2.6551 -2.6187 -2.6187 -2.5966 -2.5966 4.1187 4.1187 4.6017 4.6017 4.6670 4.6670 4.7244 4.7244 4.7311 4.7311 4.8187 4.8187 4.8534 4.8534 4.8564 4.8564 4.9334 4.9334 5.7700 5.7700 5.7708 5.7708 6.0604 6.0604 6.1080 6.1080 6.1118 6.1118 6.3228 6.3228 6.4131 6.4131 6.5502 6.5502 6.6127 6.6127 6.6582 6.6582 6.7291 6.7291 6.7351 6.7351 6.8942 6.8942 7.6807 7.6807 8.0942 8.0942 8.9132 8.9132 9.5101 9.5101 9.9122 9.9122 10.1143 10.1143 11.1678 11.1678 11.6805 11.6805 11.7532 11.7532 11.9864 11.9864 12.1248 12.1248 12.3162 12.3163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0709 0.0709 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 0.1973 ( 8176 PWs) bands (ev): -18.1998 -18.1998 -18.1788 -18.1788 -18.1222 -18.1222 -18.1202 -18.1202 -4.9646 -4.9646 -4.9632 -4.9632 -4.8103 -4.8103 -4.7213 -4.7213 -3.1279 -3.1279 -3.1050 -3.1050 -2.9671 -2.9671 -2.8984 -2.8984 -2.8559 -2.8559 -2.7094 -2.7094 -2.6454 -2.6454 -2.6148 -2.6148 4.3717 4.3717 4.6432 4.6432 4.6758 4.6758 4.7113 4.7113 4.7552 4.7552 4.7765 4.7765 4.8172 4.8172 4.8600 4.8600 4.9696 4.9696 5.4494 5.4494 5.8624 5.8624 6.0142 6.0142 6.1287 6.1287 6.1645 6.1645 6.3262 6.3262 6.3696 6.3696 6.4389 6.4389 6.4829 6.4829 6.6488 6.6488 6.7082 6.7082 6.7537 6.7537 6.8165 6.8165 7.6623 7.6623 7.8265 7.8265 9.5178 9.5178 9.9357 9.9357 10.3151 10.3151 10.5939 10.5939 11.1001 11.1001 11.2295 11.2295 11.5378 11.5378 11.6774 11.6774 11.7160 11.7160 11.8163 11.8163 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 0.0000 0.0000 0.0000 0.0000 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 0.1928-0.0000 ( 8135 PWs) bands (ev): -18.1978 -18.1978 -18.1584 -18.1584 -18.1402 -18.1402 -18.1241 -18.1241 -4.9574 -4.9574 -4.9134 -4.9134 -4.8770 -4.8770 -4.7223 -4.7223 -3.1007 -3.1007 -3.0588 -3.0588 -3.0275 -3.0275 -2.9119 -2.9119 -2.8142 -2.8142 -2.7282 -2.7282 -2.6696 -2.6696 -2.6430 -2.6430 4.3357 4.3357 4.5934 4.5934 4.6842 4.6842 4.7269 4.7269 4.7430 4.7430 4.7780 4.7780 4.8669 4.8669 4.9003 4.9003 4.9575 4.9575 5.6398 5.6398 5.8393 5.8393 6.0268 6.0268 6.0827 6.0827 6.1650 6.1650 6.3250 6.3250 6.4149 6.4149 6.5185 6.5185 6.5696 6.5696 6.6359 6.6359 6.7142 6.7142 6.7307 6.7307 6.9215 6.9215 7.7697 7.7697 8.1960 8.1960 8.7338 8.7338 9.5332 9.5332 10.0073 10.0073 10.7377 10.7377 11.1319 11.1319 11.2554 11.2554 11.4445 11.4445 11.9720 11.9720 12.1003 12.1003 12.4660 12.4661 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 0.9950 0.9950 0.0000 0.0000 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 0.1928 0.1973 ( 8179 PWs) bands (ev): -18.1895 -18.1895 -18.1709 -18.1709 -18.1336 -18.1336 -18.1265 -18.1265 -4.9504 -4.9504 -4.9297 -4.9297 -4.8312 -4.8312 -4.7564 -4.7564 -3.0940 -3.0940 -3.0645 -3.0645 -2.9640 -2.9640 -2.9181 -2.9181 -2.8225 -2.8225 -2.7700 -2.7700 -2.6927 -2.6927 -2.6420 -2.6420 4.4842 4.4842 4.6118 4.6118 4.6936 4.6936 4.7306 4.7306 4.7413 4.7413 4.7895 4.7895 4.8246 4.8246 4.8688 4.8688 5.0645 5.0645 5.4587 5.4587 5.8864 5.8864 5.9884 5.9884 6.1388 6.1388 6.2132 6.2132 6.3400 6.3400 6.3512 6.3512 6.4413 6.4413 6.4725 6.4725 6.6464 6.6464 6.6988 6.6988 6.7645 6.7645 6.8519 6.8519 7.5879 7.5879 7.8204 7.8204 9.4355 9.4355 10.0728 10.0728 10.4312 10.4312 10.5713 10.5713 10.9322 10.9322 11.1364 11.1364 11.2819 11.2819 11.7948 11.7948 12.0373 12.0373 12.2749 12.2749 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 0.6156 0.6156 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3857 0.0000 ( 8156 PWs) bands (ev): -18.1697 -18.1697 -18.1697 -18.1697 -18.1403 -18.1403 -18.1403 -18.1403 -4.9236 -4.9236 -4.9236 -4.9236 -4.8155 -4.8155 -4.8155 -4.8155 -3.0757 -3.0757 -3.0757 -3.0757 -2.9099 -2.9099 -2.9099 -2.9099 -2.7992 -2.7992 -2.7992 -2.7992 -2.7154 -2.7154 -2.7154 -2.7154 4.5257 4.5257 4.5257 4.5257 4.7392 4.7392 4.7392 4.7392 4.7798 4.7798 4.7798 4.7798 4.8597 4.8597 4.8597 4.8597 5.3187 5.3187 5.3187 5.3187 5.9439 5.9439 5.9439 5.9439 6.1355 6.1355 6.1355 6.1355 6.3631 6.3631 6.3631 6.3631 6.4697 6.4697 6.4697 6.4697 6.6598 6.6598 6.6598 6.6598 6.8447 6.8447 6.8447 6.8447 7.9287 7.9287 7.9287 7.9287 9.4547 9.4547 9.4547 9.4547 10.3400 10.3400 10.3400 10.3400 10.9118 10.9118 10.9118 10.9118 11.5404 11.5404 11.5404 11.5404 12.3762 12.3762 12.3763 12.3764 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3857 0.1973 ( 8154 PWs) bands (ev): -18.1669 -18.1669 -18.1669 -18.1669 -18.1431 -18.1431 -18.1431 -18.1431 -4.9049 -4.9049 -4.9049 -4.9049 -4.8331 -4.8331 -4.8331 -4.8331 -3.0282 -3.0282 -3.0282 -3.0282 -2.9344 -2.9344 -2.9344 -2.9344 -2.8479 -2.8479 -2.8479 -2.8479 -2.6946 -2.6946 -2.6946 -2.6946 4.5758 4.5758 4.5758 4.5758 4.7247 4.7247 4.7247 4.7247 4.7652 4.7652 4.7652 4.7652 4.8458 4.8458 4.8458 4.8458 5.3497 5.3497 5.3497 5.3497 5.9228 5.9228 5.9228 5.9228 6.2196 6.2196 6.2196 6.2196 6.3482 6.3482 6.3482 6.3482 6.4466 6.4466 6.4466 6.4466 6.6663 6.6663 6.6663 6.6663 6.8540 6.8540 6.8540 6.8540 7.5856 7.5856 7.5856 7.5856 10.0044 10.0044 10.0044 10.0044 10.5030 10.5030 10.5030 10.5030 10.9134 10.9134 10.9134 10.9134 11.2620 11.2620 11.2620 11.2620 12.2822 12.2822 12.2822 12.2822 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 0.9959 0.9959 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 8171 PWs) bands (ev): -18.1990 -18.1990 -18.1611 -18.1611 -18.1281 -18.1281 -18.1269 -18.1269 -4.9478 -4.9478 -4.9453 -4.9453 -4.8742 -4.8742 -4.7215 -4.7215 -3.1021 -3.1021 -3.0981 -3.0981 -2.9920 -2.9920 -2.9285 -2.9285 -2.8746 -2.8746 -2.7029 -2.7029 -2.6922 -2.6922 -2.6417 -2.6417 4.3965 4.3965 4.6093 4.6093 4.6677 4.6677 4.6879 4.6879 4.7641 4.7641 4.8373 4.8373 4.8843 4.8843 4.8997 4.8997 4.9853 4.9853 5.6372 5.6372 5.9188 5.9188 6.0341 6.0341 6.1233 6.1233 6.1751 6.1751 6.3448 6.3448 6.3950 6.3950 6.4481 6.4481 6.4992 6.4992 6.6265 6.6265 6.7742 6.7742 6.8318 6.8318 6.9766 6.9766 7.6424 7.6424 7.8560 7.8560 9.3146 9.3146 9.8901 9.8901 10.2116 10.2116 10.4380 10.4380 10.6246 10.6246 11.1830 11.1830 11.4736 11.4736 11.5483 11.5483 11.5782 11.5782 11.9493 11.9494 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1973 ( 8162 PWs) bands (ev): -18.1906 -18.1906 -18.1721 -18.1721 -18.1263 -18.1263 -18.1261 -18.1261 -4.9532 -4.9532 -4.9497 -4.9497 -4.8286 -4.8286 -4.7545 -4.7545 -3.1182 -3.1182 -3.0819 -3.0819 -2.9566 -2.9566 -2.8966 -2.8966 -2.8803 -2.8803 -2.7695 -2.7695 -2.6848 -2.6848 -2.6571 -2.6571 4.4831 4.4831 4.5819 4.5819 4.6715 4.6715 4.6883 4.6883 4.7826 4.7826 4.8190 4.8190 4.8804 4.8804 4.9097 4.9097 5.1178 5.1178 5.4793 5.4793 5.9338 5.9338 6.0348 6.0348 6.1518 6.1518 6.1922 6.1922 6.3192 6.3192 6.3696 6.3696 6.4311 6.4311 6.4996 6.4996 6.5962 6.5962 6.6834 6.6834 6.8506 6.8506 6.8836 6.8836 7.7175 7.7175 7.8070 7.8070 9.6733 9.6733 9.8325 9.8325 10.1048 10.1048 10.6239 10.6239 10.8560 10.8560 11.0719 11.0719 11.3693 11.3693 11.4116 11.4116 11.5730 11.5730 11.6476 11.6476 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 0.1330 0.1330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1928-0.0000 ( 8153 PWs) bands (ev): -18.1895 -18.1895 -18.1549 -18.1549 -18.1418 -18.1418 -18.1283 -18.1283 -4.9478 -4.9478 -4.9132 -4.9132 -4.8864 -4.8864 -4.7584 -4.7584 -3.1144 -3.1144 -3.0693 -3.0693 -3.0063 -3.0063 -2.9094 -2.9094 -2.8240 -2.8240 -2.7934 -2.7934 -2.7118 -2.7118 -2.6227 -2.6227 4.5155 4.5155 4.6092 4.6092 4.6805 4.6805 4.7083 4.7083 4.7568 4.7568 4.8165 4.8165 4.8495 4.8495 4.9424 4.9424 5.0944 5.0944 5.6235 5.6235 5.9535 5.9535 6.0132 6.0132 6.0978 6.0978 6.2188 6.2188 6.3340 6.3340 6.3703 6.3703 6.4409 6.4409 6.4887 6.4887 6.5939 6.5939 6.7960 6.7960 6.8303 6.8303 6.9147 6.9147 7.8003 7.8003 7.8954 7.8954 9.1485 9.1485 9.8676 9.8676 10.1159 10.1159 10.2899 10.2899 10.9597 10.9597 11.1102 11.1102 11.4025 11.4025 11.4258 11.4258 11.7737 11.7737 11.9082 11.9082 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 0.0631 0.0631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1928 0.1973 ( 8150 PWs) bands (ev): -18.1821 -18.1821 -18.1658 -18.1658 -18.1363 -18.1363 -18.1304 -18.1304 -4.9428 -4.9428 -4.9269 -4.9269 -4.8474 -4.8474 -4.7861 -4.7861 -3.1036 -3.1036 -3.0719 -3.0719 -2.9629 -2.9629 -2.9130 -2.9130 -2.8440 -2.8440 -2.8131 -2.8131 -2.7013 -2.7013 -2.6519 -2.6519 4.5342 4.5342 4.5877 4.5877 4.6816 4.6816 4.7019 4.7019 4.7746 4.7746 4.8045 4.8045 4.8701 4.8701 4.9201 4.9201 5.2450 5.2450 5.5146 5.5146 5.9756 5.9756 6.0126 6.0126 6.1562 6.1562 6.2258 6.2258 6.3258 6.3258 6.3694 6.3694 6.4190 6.4190 6.4664 6.4664 6.5997 6.5997 6.7272 6.7272 6.8476 6.8476 6.8792 6.8792 7.7675 7.7675 7.8232 7.8232 9.2884 9.2884 9.6056 9.6056 10.4214 10.4214 10.5795 10.5795 10.8009 10.8009 11.0866 11.0866 11.2312 11.2312 11.4874 11.4874 11.6568 11.6568 12.1006 12.1006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3857 0.0000 ( 8124 PWs) bands (ev): -18.1663 -18.1663 -18.1663 -18.1663 -18.1407 -18.1407 -18.1406 -18.1406 -4.9237 -4.9237 -4.9210 -4.9210 -4.8412 -4.8412 -4.8370 -4.8370 -3.1209 -3.1209 -3.0434 -3.0434 -2.9683 -2.9683 -2.9423 -2.9423 -2.8655 -2.8655 -2.7809 -2.7809 -2.6874 -2.6874 -2.6612 -2.6612 4.5821 4.5821 4.6060 4.6060 4.6899 4.6899 4.7350 4.7350 4.7819 4.7819 4.7895 4.7895 4.8425 4.8425 4.9222 4.9222 5.4097 5.4097 5.5166 5.5166 5.9716 5.9716 6.0113 6.0113 6.1036 6.1036 6.2519 6.2519 6.3200 6.3200 6.3634 6.3634 6.4416 6.4416 6.4561 6.4561 6.5943 6.5943 6.7017 6.7017 6.8162 6.8162 6.8568 6.8568 7.8419 7.8419 7.9300 7.9300 9.6143 9.6143 9.6879 9.6879 10.0618 10.0618 10.1712 10.1712 10.7382 10.7382 10.7584 10.7584 11.3894 11.3894 11.4401 11.4401 11.9054 11.9054 11.9306 11.9306 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 0.7832 0.7832 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3857 0.1973 ( 8134 PWs) bands (ev): -18.1634 -18.1634 -18.1634 -18.1634 -18.1436 -18.1436 -18.1436 -18.1436 -4.9104 -4.9104 -4.9078 -4.9078 -4.8530 -4.8530 -4.8496 -4.8496 -3.0865 -3.0865 -3.0368 -3.0368 -2.9803 -2.9803 -2.9585 -2.9585 -2.8461 -2.8461 -2.7963 -2.7963 -2.6961 -2.6961 -2.6776 -2.6776 4.5727 4.5727 4.5971 4.5971 4.6987 4.6987 4.7149 4.7149 4.7765 4.7765 4.7913 4.7913 4.8646 4.8646 4.8939 4.8939 5.4591 5.4591 5.5117 5.5117 5.9811 5.9811 5.9986 5.9986 6.1786 6.1786 6.2468 6.2468 6.3520 6.3520 6.3722 6.3722 6.4193 6.4193 6.4322 6.4322 6.6803 6.6803 6.7060 6.7060 6.8323 6.8323 6.8717 6.8717 7.7300 7.7300 7.7750 7.7750 9.4566 9.4566 9.4692 9.4692 10.4415 10.4415 10.4445 10.4445 10.7132 10.7132 10.7133 10.7133 11.4505 11.4505 11.5263 11.5263 11.8937 11.8937 11.9064 11.9064 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 8152 PWs) bands (ev): -18.1739 -18.1739 -18.1491 -18.1491 -18.1463 -18.1463 -18.1364 -18.1364 -4.9275 -4.9275 -4.9014 -4.9014 -4.8940 -4.8940 -4.8120 -4.8120 -3.0856 -3.0856 -3.0497 -3.0497 -2.9919 -2.9919 -2.8922 -2.8922 -2.8613 -2.8613 -2.8247 -2.8247 -2.7861 -2.7861 -2.7304 -2.7304 4.5851 4.5851 4.6310 4.6310 4.6602 4.6602 4.6708 4.6708 4.8279 4.8279 4.8527 4.8527 4.9222 4.9222 4.9392 4.9392 5.5067 5.5067 5.6641 5.6641 5.9667 5.9667 6.0038 6.0038 6.1347 6.1347 6.1647 6.1647 6.2700 6.2700 6.3430 6.3430 6.4603 6.4603 6.5272 6.5272 6.6326 6.6326 6.6767 6.6767 6.9183 6.9183 7.1765 7.1765 7.2631 7.2631 7.6019 7.6019 9.9407 9.9407 10.3191 10.3191 10.5239 10.5239 10.6937 10.6937 10.7551 10.7551 10.8062 10.8062 10.9707 10.9707 11.1700 11.1700 11.3100 11.3100 11.4114 11.4117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1973 ( 8133 PWs) bands (ev): -18.1681 -18.1681 -18.1559 -18.1559 -18.1435 -18.1435 -18.1384 -18.1384 -4.9214 -4.9214 -4.9055 -4.9055 -4.8736 -4.8736 -4.8314 -4.8314 -3.0722 -3.0722 -3.0324 -3.0324 -2.9709 -2.9709 -2.9234 -2.9234 -2.8794 -2.8794 -2.8273 -2.8273 -2.7807 -2.7807 -2.7446 -2.7446 4.5823 4.5823 4.6201 4.6201 4.6582 4.6582 4.6760 4.6760 4.8372 4.8372 4.8727 4.8727 4.9074 4.9074 4.9233 4.9233 5.5766 5.5766 5.6688 5.6688 5.9625 5.9625 5.9923 5.9923 6.1366 6.1366 6.1936 6.1936 6.2743 6.2743 6.3369 6.3369 6.4772 6.4772 6.5350 6.5350 6.5861 6.5861 6.6536 6.6536 6.9624 6.9624 7.1052 7.1052 7.3542 7.3542 7.5185 7.5185 9.9171 9.9171 10.1875 10.1875 10.5031 10.5031 10.5899 10.5899 10.8157 10.8157 11.0350 11.0350 11.0994 11.0994 11.1327 11.1327 11.2874 11.2874 11.3643 11.3644 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1928-0.0000 ( 8140 PWs) bands (ev): -18.1698 -18.1698 -18.1504 -18.1504 -18.1469 -18.1469 -18.1378 -18.1378 -4.9242 -4.9242 -4.9065 -4.9065 -4.8989 -4.8989 -4.8370 -4.8370 -3.1295 -3.1295 -3.0490 -3.0490 -2.9987 -2.9987 -2.9504 -2.9504 -2.8900 -2.8900 -2.8082 -2.8082 -2.7125 -2.7125 -2.6591 -2.6591 4.5924 4.5924 4.6205 4.6205 4.6779 4.6779 4.7034 4.7034 4.8040 4.8040 4.8221 4.8221 4.8967 4.8967 4.9698 4.9698 5.6259 5.6259 5.7217 5.7217 5.9871 5.9871 6.0167 6.0167 6.1477 6.1477 6.1870 6.1870 6.2944 6.2944 6.3233 6.3233 6.4834 6.4834 6.5385 6.5385 6.6209 6.6209 6.6917 6.6917 6.9103 6.9103 7.1415 7.1415 7.3828 7.3828 7.6366 7.6366 9.3458 9.3458 9.7254 9.7254 10.0874 10.0874 10.5378 10.5378 11.0451 11.0451 11.1798 11.1798 11.2782 11.2782 11.3861 11.3862 11.4577 11.4577 11.6685 11.6685 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 0.3549 0.3549 0.0000 0.0000 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 = 0.4000 0.1928 0.1973 ( 8141 PWs) bands (ev): -18.1645 -18.1645 -18.1537 -18.1537 -18.1463 -18.1463 -18.1404 -18.1404 -4.9198 -4.9198 -4.9075 -4.9075 -4.8847 -4.8847 -4.8519 -4.8519 -3.1046 -3.1046 -3.0624 -3.0624 -3.0002 -3.0002 -2.9724 -2.9724 -2.8542 -2.8542 -2.7880 -2.7880 -2.7330 -2.7330 -2.6908 -2.6908 4.6043 4.6043 4.6225 4.6225 4.6743 4.6743 4.6896 4.6896 4.8183 4.8183 4.8387 4.8387 4.8865 4.8865 4.9374 4.9374 5.6664 5.6664 5.7166 5.7166 5.9794 5.9794 6.0280 6.0280 6.1279 6.1279 6.2019 6.2019 6.3239 6.3239 6.3445 6.3445 6.4756 6.4756 6.5380 6.5380 6.5966 6.5966 6.6688 6.6688 6.9712 6.9712 7.1035 7.1035 7.4214 7.4214 7.5461 7.5461 9.4684 9.4684 9.7900 9.7900 10.1226 10.1226 10.5645 10.5645 11.0062 11.0062 11.1069 11.1069 11.2328 11.2328 11.3191 11.3191 11.4530 11.4530 11.5498 11.5498 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 0.0395 0.0395 0.0000 0.0000 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 = 0.4000-0.3857-0.0000 ( 8136 PWs) bands (ev): -18.1601 -18.1601 -18.1600 -18.1600 -18.1420 -18.1420 -18.1420 -18.1420 -4.9191 -4.9191 -4.9161 -4.9161 -4.8835 -4.8835 -4.8797 -4.8797 -3.1252 -3.1252 -3.0975 -3.0975 -3.0154 -3.0154 -3.0016 -3.0016 -2.8561 -2.8561 -2.7963 -2.7963 -2.6477 -2.6477 -2.6335 -2.6335 4.6010 4.6010 4.6254 4.6254 4.7057 4.7057 4.7261 4.7261 4.7779 4.7779 4.7884 4.7884 4.9098 4.9098 4.9621 4.9621 5.7226 5.7226 5.7699 5.7699 6.0070 6.0070 6.0317 6.0317 6.1983 6.1983 6.2195 6.2195 6.3199 6.3199 6.3453 6.3453 6.5072 6.5072 6.5442 6.5442 6.6317 6.6317 6.6711 6.6711 6.9548 6.9548 6.9987 6.9987 7.5457 7.5457 7.6388 7.6388 9.0417 9.0417 9.1167 9.1167 10.2685 10.2685 10.3277 10.3277 10.9846 10.9846 11.0334 11.0334 11.3658 11.3658 11.3834 11.3834 12.1283 12.1283 12.1528 12.1528 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3857 0.1973 ( 8122 PWs) bands (ev): -18.1564 -18.1564 -18.1564 -18.1564 -18.1457 -18.1457 -18.1457 -18.1457 -4.9129 -4.9129 -4.9099 -4.9099 -4.8884 -4.8884 -4.8849 -4.8849 -3.1047 -3.1047 -3.0877 -3.0877 -3.0353 -3.0353 -3.0347 -3.0347 -2.7972 -2.7972 -2.7581 -2.7581 -2.6911 -2.6911 -2.6718 -2.6718 4.6267 4.6267 4.6354 4.6354 4.6986 4.6986 4.7096 4.7096 4.7987 4.7987 4.8140 4.8140 4.8748 4.8748 4.9191 4.9191 5.7520 5.7520 5.7762 5.7762 6.0082 6.0082 6.0154 6.0154 6.1653 6.1653 6.1754 6.1754 6.3504 6.3504 6.3669 6.3669 6.4989 6.4989 6.5253 6.5253 6.6474 6.6474 6.6566 6.6566 7.0387 7.0387 7.0547 7.0547 7.5011 7.5011 7.5516 7.5516 9.2932 9.2932 9.3344 9.3344 10.1100 10.1100 10.1486 10.1486 11.1138 11.1138 11.1274 11.1274 11.4186 11.4186 11.4583 11.4583 11.6061 11.6061 11.6587 11.6587 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 0.0945 0.0945 0.0061 0.0061 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 10.0792 ev ! total energy = -591.96973232 Ry Harris-Foulkes estimate = -591.96973232 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.49080753 Ry hartree contribution = 88.58955990 Ry xc contribution = -208.22908827 Ry ewald contribution = -411.83899601 Ry smearing contrib. (-TS) = -0.00040041 Ry convergence has been achieved in 11 iterations Writing output data file BaAu.save init_run : 2.35s CPU 2.57s WALL ( 1 calls) electrons : 89.78s CPU 94.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.74s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 75.03s CPU 76.39s WALL ( 12 calls) sum_band : 11.93s CPU 13.33s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.13s WALL ( 12 calls) newd : 2.71s CPU 4.34s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.28s WALL ( 450 calls) cegterg : 69.98s CPU 71.27s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.11s CPU 2.06s WALL ( 216 calls) addusdens : 2.24s CPU 3.55s WALL ( 12 calls) Called by *egterg: h_psi : 39.39s CPU 39.91s WALL ( 1094 calls) s_psi : 4.65s CPU 4.60s WALL ( 1094 calls) g_psi : 0.10s CPU 0.12s WALL ( 860 calls) cdiaghg : 18.06s CPU 18.21s WALL ( 1058 calls) cegterg:over : 3.52s CPU 3.57s WALL ( 860 calls) cegterg:upda : 2.98s CPU 2.97s WALL ( 860 calls) cegterg:last : 1.08s CPU 1.10s WALL ( 227 calls) cdiaghg:chol : 1.16s CPU 1.10s WALL ( 1058 calls) cdiaghg:inve : 0.80s CPU 0.83s WALL ( 1058 calls) cdiaghg:para : 1.39s CPU 1.45s WALL ( 2116 calls) Called by h_psi: h_psi:vloc : 29.64s CPU 30.27s WALL ( 1094 calls) h_psi:vnl : 9.57s CPU 9.49s WALL ( 1094 calls) add_vuspsi : 5.13s CPU 5.14s WALL ( 1094 calls) General routines calbec : 5.89s CPU 5.82s WALL ( 1310 calls) fft : 0.69s CPU 0.72s WALL ( 366 calls) ffts : 0.03s CPU 0.02s WALL ( 96 calls) fftw : 31.45s CPU 32.15s WALL ( 296364 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 12.62s CPU 12.72s WALL ( 296826 calls) PWSCF : 1m36.45s CPU 1m42.90s WALL This run was terminated on: 20: 8:11 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=