Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:16:59 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 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 46 36 10 1098 762 126 Max 47 37 11 1100 776 129 Sum 1665 1303 395 39587 27661 4595 bravais-lattice index = 14 lattice parameter (alat) = 12.2536 a.u. unit-cell volume = 875.9997 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 12.253551 celldm(2)= 1.000000 celldm(3)= 0.662986 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.695891 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.695891 0.718148 0.000000 ) a(3) = ( 0.000000 0.000000 0.662986 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.969008 -0.000000 ) b(2) = ( 0.000000 1.392471 -0.000000 ) b(3) = ( 0.000000 0.000000 1.508328 ) 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) 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3314930 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3314930 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3016655), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.6033311), wk = 0.0160000 k( 4) = ( 0.0000000 0.2784943 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2784943 0.3016655), wk = 0.0320000 k( 6) = ( 0.0000000 0.2784943 0.6033311), wk = 0.0320000 k( 7) = ( 0.0000000 0.5569885 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.5569885 0.3016655), wk = 0.0320000 k( 9) = ( 0.0000000 0.5569885 0.6033311), wk = 0.0320000 k( 10) = ( 0.2000000 0.1938016 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1938016 0.3016655), wk = 0.0320000 k( 12) = ( 0.2000000 0.1938016 0.6033311), wk = 0.0320000 k( 13) = ( 0.2000000 0.4722958 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.4722958 0.3016655), wk = 0.0320000 k( 15) = ( 0.2000000 0.4722958 0.6033311), wk = 0.0320000 k( 16) = ( 0.2000000 0.7507901 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.7507901 0.3016655), wk = 0.0320000 k( 18) = ( 0.2000000 0.7507901 0.6033311), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3631869 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3631869 0.3016655), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3631869 0.6033311), wk = 0.0320000 k( 22) = ( 0.2000000 -0.0846927 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.0846927 0.3016655), wk = 0.0320000 k( 24) = ( 0.2000000 -0.0846927 0.6033311), wk = 0.0320000 k( 25) = ( 0.4000000 0.3876031 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.3876031 0.3016655), wk = 0.0320000 k( 27) = ( 0.4000000 0.3876031 0.6033311), wk = 0.0320000 k( 28) = ( 0.4000000 0.6660974 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.6660974 0.3016655), wk = 0.0320000 k( 30) = ( 0.4000000 0.6660974 0.6033311), wk = 0.0320000 k( 31) = ( 0.4000000 0.9445917 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.9445917 0.3016655), wk = 0.0320000 k( 33) = ( 0.4000000 0.9445917 0.6033311), wk = 0.0320000 k( 34) = ( 0.4000000 -0.1693854 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.1693854 0.3016655), wk = 0.0320000 k( 36) = ( 0.4000000 -0.1693854 0.6033311), wk = 0.0320000 k( 37) = ( 0.4000000 0.1091089 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.1091089 0.3016655), wk = 0.0320000 k( 39) = ( 0.4000000 0.1091089 0.6033311), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 39587 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 27661 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 210, 36) NL pseudopotentials 0.16 Mb ( 105, 98) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1100) G-vector shells 0.00 Mb ( 573) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 210, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 98, 2, 36) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 27.96452, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.4 total cpu time spent up to now is 7.7 secs total energy = -149.29775372 Ry Harris-Foulkes estimate = -149.36696005 Ry estimated scf accuracy < 0.12531959 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 3.7 total cpu time spent up to now is 10.7 secs total energy = -149.30167461 Ry Harris-Foulkes estimate = -149.38214193 Ry estimated scf accuracy < 0.16906468 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 2.5 total cpu time spent up to now is 12.9 secs total energy = -149.34048023 Ry Harris-Foulkes estimate = -149.34224052 Ry estimated scf accuracy < 0.00614408 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 3.4 total cpu time spent up to now is 16.1 secs total energy = -149.34167034 Ry Harris-Foulkes estimate = -149.34180198 Ry estimated scf accuracy < 0.00050583 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 5.3 total cpu time spent up to now is 19.0 secs total energy = -149.34173742 Ry Harris-Foulkes estimate = -149.34174657 Ry estimated scf accuracy < 0.00003917 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.5 total cpu time spent up to now is 21.3 secs total energy = -149.34174525 Ry Harris-Foulkes estimate = -149.34174563 Ry estimated scf accuracy < 0.00000551 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 2.5 total cpu time spent up to now is 23.5 secs total energy = -149.34174580 Ry Harris-Foulkes estimate = -149.34174591 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-10, avg # of iterations = 2.9 total cpu time spent up to now is 26.0 secs total energy = -149.34174589 Ry Harris-Foulkes estimate = -149.34174589 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 2.6 total cpu time spent up to now is 28.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3453 PWs) bands (ev): -20.0404 -20.0404 -19.9241 -19.9241 -6.8169 -6.8169 -6.4896 -6.4896 -5.0022 -5.0022 -4.6856 -4.6856 -4.5135 -4.5135 -4.3187 -4.3187 -1.6382 -1.6382 2.1974 2.1974 6.3970 6.3970 6.6160 6.6160 6.6712 6.6712 7.5282 7.5282 9.2374 9.2374 9.5215 9.5215 9.6668 9.6668 10.3828 10.3828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3017 ( 3468 PWs) bands (ev): -20.0212 -20.0212 -19.9269 -19.9269 -6.8073 -6.8073 -6.5471 -6.5471 -4.9664 -4.9664 -4.7424 -4.7424 -4.5704 -4.5704 -4.4538 -4.4538 -1.2821 -1.2821 1.9808 1.9808 5.4278 5.4278 6.3410 6.3410 6.9634 6.9634 8.1232 8.1232 8.7181 8.7181 8.7999 8.7999 9.9217 9.9217 10.0838 10.0838 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 0.9319 0.9319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6033 ( 3446 PWs) bands (ev): -19.9787 -19.9787 -19.9425 -19.9425 -6.7720 -6.7720 -6.6759 -6.6759 -4.9187 -4.9187 -4.7907 -4.7907 -4.7110 -4.7110 -4.5917 -4.5917 -0.3497 -0.3497 0.9368 0.9368 5.4054 5.4054 6.3768 6.3768 6.5367 6.5367 6.9275 6.9275 8.1219 8.1219 8.6394 8.6394 10.6742 10.6742 10.8964 10.8964 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 0.9379 0.9379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2785-0.0000 ( 3457 PWs) bands (ev): -20.0309 -20.0309 -19.9311 -19.9311 -6.8011 -6.8011 -6.5441 -6.5441 -4.9773 -4.9773 -4.7230 -4.7230 -4.6000 -4.6000 -4.3341 -4.3341 -1.4005 -1.4005 2.3506 2.3506 5.5569 5.5569 6.4968 6.4968 7.4760 7.4760 7.6341 7.6341 8.3226 8.3226 9.5141 9.5141 10.0213 10.0213 10.3986 10.3986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2785 0.3017 ( 3472 PWs) bands (ev): -20.0133 -20.0133 -19.9323 -19.9323 -6.7961 -6.7961 -6.5898 -6.5898 -4.9546 -4.9546 -4.7521 -4.7521 -4.6666 -4.6666 -4.4368 -4.4368 -1.1239 -1.1239 1.9926 1.9926 5.4964 5.4964 5.9501 5.9501 7.1911 7.1911 7.7582 7.7582 8.8095 8.8095 9.2836 9.2836 10.0844 10.0844 10.1404 10.1404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2785 0.6033 ( 3462 PWs) bands (ev): -19.9749 -19.9749 -19.9438 -19.9438 -6.7733 -6.7733 -6.6957 -6.6957 -4.9328 -4.9328 -4.8320 -4.8320 -4.6962 -4.6962 -4.5797 -4.5797 -0.3406 -0.3406 0.8464 0.8464 5.5737 5.5737 6.3545 6.3545 6.6288 6.6288 7.1666 7.1666 8.2678 8.2678 8.6606 8.6606 10.6493 10.6493 10.8510 10.8510 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5570-0.0000 ( 3440 PWs) bands (ev): -20.0116 -20.0116 -19.9463 -19.9463 -6.7670 -6.7670 -6.6454 -6.6454 -4.9401 -4.9401 -4.8604 -4.8604 -4.5940 -4.5940 -4.3725 -4.3725 -1.0896 -1.0896 2.6350 2.6350 5.3759 5.3759 6.2181 6.2181 6.8888 6.8888 7.3369 7.3369 8.7679 8.7679 9.4854 9.4854 9.5387 9.5387 10.7961 10.7961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5570 0.3017 ( 3456 PWs) bands (ev): -19.9972 -19.9972 -19.9442 -19.9442 -6.7703 -6.7703 -6.6685 -6.6685 -4.9725 -4.9725 -4.8047 -4.8047 -4.6854 -4.6854 -4.4474 -4.4474 -0.9037 -0.9037 1.9903 1.9903 5.6634 5.6634 5.9908 5.9908 6.8733 6.8733 7.4090 7.4090 8.7204 8.7204 9.3456 9.3456 10.0222 10.0222 10.8387 10.8387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5570 0.6033 ( 3474 PWs) bands (ev): -19.9674 -19.9674 -19.9471 -19.9471 -6.7714 -6.7714 -6.7305 -6.7305 -4.9706 -4.9706 -4.8658 -4.8658 -4.6845 -4.6845 -4.5702 -4.5702 -0.3127 -0.3127 0.7229 0.7229 5.8040 5.8040 6.2095 6.2095 6.7468 6.7468 7.4508 7.4508 8.5403 8.5403 8.8639 8.8639 10.8034 10.8034 11.3040 11.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1938-0.0000 ( 3457 PWs) bands (ev): -20.0309 -20.0309 -19.9311 -19.9311 -6.8011 -6.8011 -6.5441 -6.5441 -4.9773 -4.9773 -4.7230 -4.7230 -4.6000 -4.6000 -4.3341 -4.3341 -1.4005 -1.4005 2.3506 2.3506 5.5569 5.5569 6.4968 6.4968 7.4760 7.4760 7.6341 7.6341 8.3226 8.3226 9.5141 9.5141 10.0213 10.0213 10.3986 10.3986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1938 0.3017 ( 3472 PWs) bands (ev): -20.0133 -20.0133 -19.9323 -19.9323 -6.7961 -6.7961 -6.5898 -6.5898 -4.9546 -4.9546 -4.7521 -4.7521 -4.6666 -4.6666 -4.4368 -4.4368 -1.1239 -1.1239 1.9926 1.9926 5.4964 5.4964 5.9501 5.9501 7.1911 7.1911 7.7582 7.7582 8.8095 8.8095 9.2836 9.2836 10.0844 10.0844 10.1404 10.1404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1938 0.6033 ( 3462 PWs) bands (ev): -19.9749 -19.9749 -19.9438 -19.9438 -6.7733 -6.7733 -6.6957 -6.6957 -4.9328 -4.9328 -4.8320 -4.8320 -4.6962 -4.6962 -4.5797 -4.5797 -0.3406 -0.3406 0.8464 0.8464 5.5737 5.5737 6.3545 6.3545 6.6288 6.6288 7.1666 7.1666 8.2678 8.2678 8.6606 8.6606 10.6493 10.6493 10.8509 10.8510 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4723-0.0000 ( 3449 PWs) bands (ev): -20.0166 -20.0166 -19.9412 -19.9412 -6.7793 -6.7793 -6.6292 -6.6292 -4.9428 -4.9428 -4.8441 -4.8441 -4.6315 -4.6315 -4.3479 -4.3479 -1.1022 -1.1022 2.6567 2.6567 5.1324 5.1324 6.2409 6.2409 6.9541 6.9541 7.5761 7.5761 8.8030 8.8030 9.6379 9.6379 10.1009 10.1009 10.2207 10.2207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4723 0.3017 ( 3461 PWs) bands (ev): -20.0013 -20.0013 -19.9401 -19.9401 -6.7786 -6.7786 -6.6555 -6.6555 -4.9620 -4.9620 -4.8000 -4.8000 -4.7041 -4.7041 -4.4445 -4.4445 -0.9230 -0.9230 1.9943 1.9943 5.5840 5.5840 5.8653 5.8653 7.1378 7.1378 7.4075 7.4075 9.0139 9.0139 9.1388 9.1388 10.1386 10.1386 10.8208 10.8210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4723 0.6033 ( 3477 PWs) bands (ev): -19.9690 -19.9690 -19.9455 -19.9455 -6.7718 -6.7718 -6.7234 -6.7234 -4.9712 -4.9712 -4.8113 -4.8113 -4.7353 -4.7353 -4.5768 -4.5768 -0.3390 -0.3390 0.7054 0.7054 5.8719 5.8719 6.1940 6.1940 6.8151 6.8151 7.4911 7.4911 8.6322 8.6322 8.8117 8.8117 10.3632 10.3632 11.0220 11.0220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7508-0.0000 ( 3445 PWs) bands (ev): -20.0011 -20.0011 -19.9568 -19.9568 -6.7496 -6.7496 -6.6683 -6.6683 -4.9594 -4.9594 -4.8315 -4.8315 -4.5787 -4.5787 -4.3998 -4.3998 -1.0732 -1.0732 2.6562 2.6562 5.5722 5.5722 6.1760 6.1760 6.8925 6.8925 7.1840 7.1840 8.6835 8.6835 9.1501 9.1501 9.6598 9.6598 10.3820 10.3821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7508 0.3017 ( 3467 PWs) bands (ev): -19.9887 -19.9887 -19.9527 -19.9527 -6.7550 -6.7550 -6.6910 -6.6910 -4.9968 -4.9968 -4.7942 -4.7942 -4.6564 -4.6564 -4.4619 -4.4619 -0.8773 -0.8773 2.0134 2.0134 5.7306 5.7306 5.9201 5.9201 6.8927 6.8927 7.4286 7.4286 8.7142 8.7142 9.2270 9.2270 9.8251 9.8251 10.4075 10.4075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7508 0.6033 ( 3457 PWs) bands (ev): -19.9641 -19.9641 -19.9503 -19.9503 -6.7682 -6.7682 -6.7443 -6.7443 -5.0106 -5.0106 -4.8498 -4.8498 -4.6921 -4.6921 -4.5325 -4.5325 -0.2740 -0.2740 0.7583 0.7583 5.6854 5.6854 5.9149 5.9149 7.0168 7.0168 7.5193 7.5193 8.6843 8.6843 8.9186 8.9186 10.4770 10.4770 10.9855 10.9855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3632 0.0000 ( 3448 PWs) bands (ev): -20.0123 -20.0123 -19.9500 -19.9500 -6.7598 -6.7598 -6.5986 -6.5986 -4.9423 -4.9423 -4.7508 -4.7508 -4.5650 -4.5650 -4.4070 -4.4070 -1.2950 -1.2950 2.3384 2.3384 5.9792 5.9792 6.4110 6.4110 7.1781 7.1781 7.6791 7.6791 8.1824 8.1824 8.7976 8.7976 10.1045 10.1045 10.1915 10.1915 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 0.1503 0.1503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3632 0.3017 ( 3469 PWs) bands (ev): -19.9981 -19.9981 -19.9475 -19.9475 -6.7675 -6.7675 -6.6378 -6.6378 -4.9694 -4.9694 -4.7481 -4.7481 -4.6547 -4.6547 -4.4457 -4.4457 -1.0270 -1.0270 2.0302 2.0302 5.3063 5.3063 6.2830 6.2830 6.9789 6.9789 7.8129 7.8129 8.5780 8.5780 9.4948 9.4948 9.7273 9.7273 10.2054 10.2054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3632 0.6033 ( 3479 PWs) bands (ev): -19.9689 -19.9689 -19.9495 -19.9495 -6.7747 -6.7747 -6.7257 -6.7257 -4.9911 -4.9911 -4.8803 -4.8803 -4.6322 -4.6322 -4.5108 -4.5108 -0.2576 -0.2576 0.9168 0.9168 5.3443 5.3443 6.0593 6.0593 6.9116 6.9116 7.2844 7.2844 8.3674 8.3674 8.8069 8.8069 10.2506 10.2506 10.7954 10.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0847-0.0000 ( 3468 PWs) bands (ev): -20.0294 -20.0294 -19.9354 -19.9354 -6.7896 -6.7896 -6.5258 -6.5258 -4.9657 -4.9657 -4.6924 -4.6924 -4.5237 -4.5237 -4.3791 -4.3791 -1.5269 -1.5269 2.1787 2.1787 6.4470 6.4470 6.6071 6.6071 6.7236 6.7236 7.6388 7.6388 8.9647 8.9647 9.3657 9.3657 9.3862 9.3862 10.5154 10.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0847 0.3017 ( 3466 PWs) bands (ev): -20.0122 -20.0122 -19.9359 -19.9359 -6.7899 -6.7899 -6.5794 -6.5794 -4.9620 -4.9620 -4.7131 -4.7131 -4.6338 -4.6338 -4.4365 -4.4365 -1.1963 -1.1963 2.0086 2.0086 5.2452 5.2452 6.4288 6.4288 7.0893 7.0893 8.2218 8.2218 8.4381 8.4381 9.3283 9.3283 9.4072 9.4072 10.2584 10.2584 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0847 0.6033 ( 3474 PWs) bands (ev): -19.9752 -19.9752 -19.9459 -19.9459 -6.7759 -6.7759 -6.6977 -6.6977 -4.9608 -4.9608 -4.8503 -4.8503 -4.6460 -4.6460 -4.5294 -4.5294 -0.2978 -0.2978 0.9800 0.9800 5.2715 5.2715 6.4174 6.4174 6.5296 6.5296 7.0422 7.0422 8.1346 8.1346 8.6479 8.6479 10.7199 10.7200 10.8016 10.8016 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 0.8559 0.8559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3876-0.0000 ( 3440 PWs) bands (ev): -20.0116 -20.0116 -19.9463 -19.9463 -6.7670 -6.7670 -6.6454 -6.6454 -4.9401 -4.9401 -4.8604 -4.8604 -4.5940 -4.5940 -4.3725 -4.3725 -1.0896 -1.0896 2.6350 2.6350 5.3759 5.3759 6.2181 6.2181 6.8888 6.8888 7.3369 7.3369 8.7679 8.7679 9.4854 9.4854 9.5387 9.5387 10.7961 10.7961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3876 0.3017 ( 3456 PWs) bands (ev): -19.9972 -19.9972 -19.9442 -19.9442 -6.7703 -6.7703 -6.6685 -6.6685 -4.9725 -4.9725 -4.8047 -4.8047 -4.6854 -4.6854 -4.4474 -4.4474 -0.9037 -0.9037 1.9903 1.9903 5.6634 5.6634 5.9908 5.9908 6.8733 6.8733 7.4090 7.4090 8.7204 8.7204 9.3456 9.3456 10.0222 10.0222 10.8387 10.8387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3876 0.6033 ( 3474 PWs) bands (ev): -19.9674 -19.9674 -19.9471 -19.9471 -6.7714 -6.7714 -6.7305 -6.7305 -4.9706 -4.9706 -4.8658 -4.8658 -4.6845 -4.6845 -4.5702 -4.5702 -0.3127 -0.3127 0.7229 0.7229 5.8040 5.8040 6.2095 6.2095 6.7468 6.7468 7.4508 7.4508 8.5403 8.5403 8.8639 8.8639 10.8034 10.8034 11.3040 11.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6661-0.0000 ( 3445 PWs) bands (ev): -20.0011 -20.0011 -19.9568 -19.9568 -6.7496 -6.7496 -6.6683 -6.6683 -4.9594 -4.9594 -4.8315 -4.8315 -4.5787 -4.5787 -4.3998 -4.3998 -1.0732 -1.0732 2.6562 2.6562 5.5722 5.5722 6.1760 6.1760 6.8925 6.8925 7.1840 7.1840 8.6835 8.6835 9.1501 9.1501 9.6598 9.6598 10.3820 10.3820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6661 0.3017 ( 3467 PWs) bands (ev): -19.9887 -19.9887 -19.9527 -19.9527 -6.7550 -6.7550 -6.6910 -6.6910 -4.9968 -4.9968 -4.7942 -4.7942 -4.6564 -4.6564 -4.4619 -4.4619 -0.8773 -0.8773 2.0134 2.0134 5.7306 5.7306 5.9201 5.9201 6.8927 6.8927 7.4286 7.4286 8.7142 8.7142 9.2270 9.2270 9.8251 9.8251 10.4075 10.4075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6661 0.6033 ( 3457 PWs) bands (ev): -19.9641 -19.9641 -19.9503 -19.9503 -6.7682 -6.7682 -6.7443 -6.7443 -5.0106 -5.0106 -4.8498 -4.8498 -4.6921 -4.6921 -4.5325 -4.5325 -0.2740 -0.2740 0.7583 0.7583 5.6854 5.6854 5.9149 5.9149 7.0168 7.0168 7.5193 7.5193 8.6843 8.6843 8.9186 8.9186 10.4770 10.4770 10.9855 10.9855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9446-0.0000 ( 3462 PWs) bands (ev): -19.9869 -19.9869 -19.9757 -19.9757 -6.7092 -6.7092 -6.6570 -6.6570 -4.9202 -4.9202 -4.7556 -4.7556 -4.5529 -4.5529 -4.4539 -4.4539 -1.2344 -1.2344 2.3556 2.3556 6.2556 6.2556 6.3595 6.3595 6.9647 6.9647 7.8535 7.8535 8.0413 8.0413 8.2282 8.2282 10.2253 10.2253 10.4465 10.4465 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 0.9998 0.9998 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9446 0.3017 ( 3464 PWs) bands (ev): -19.9774 -19.9774 -19.9683 -19.9683 -6.7279 -6.7279 -6.6893 -6.6893 -4.9784 -4.9784 -4.7623 -4.7623 -4.6182 -4.6182 -4.4635 -4.4635 -0.9693 -0.9693 2.0667 2.0667 5.2299 5.2299 6.3358 6.3358 6.9183 6.9183 7.9185 7.9185 8.4281 8.4281 9.5751 9.5751 9.7036 9.7036 10.2675 10.2675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9446 0.6033 ( 3487 PWs) bands (ev): -19.9609 -19.9609 -19.9574 -19.9574 -6.7665 -6.7665 -6.7530 -6.7530 -5.0216 -5.0216 -4.8992 -4.8992 -4.5990 -4.5990 -4.4786 -4.4786 -0.2050 -0.2050 0.9654 0.9654 5.1896 5.1896 5.8487 5.8487 7.1195 7.1195 7.4125 7.4125 8.8203 8.8203 9.1429 9.1429 9.3484 9.3484 10.0740 10.0740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1694 0.0000 ( 3478 PWs) bands (ev): -20.0006 -20.0006 -19.9646 -19.9646 -6.7150 -6.7150 -6.6148 -6.6148 -4.8715 -4.8715 -4.7462 -4.7462 -4.5418 -4.5418 -4.4599 -4.4599 -1.3568 -1.3568 2.1744 2.1744 6.5242 6.5242 6.5428 6.5428 6.9397 6.9397 7.4873 7.4873 8.1901 8.1901 9.4904 9.4904 9.7203 9.7203 10.2710 10.2710 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 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1694 0.3017 ( 3456 PWs) bands (ev): -19.9887 -19.9887 -19.9596 -19.9596 -6.7384 -6.7384 -6.6549 -6.6549 -4.9485 -4.9485 -4.7415 -4.7415 -4.6263 -4.6263 -4.4469 -4.4469 -1.0596 -1.0596 2.0695 2.0695 5.0108 5.0108 6.6044 6.6044 6.9936 6.9936 8.3263 8.3263 8.3719 8.3719 9.3977 9.3977 9.7559 9.7559 9.8109 9.8109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1694 0.6033 ( 3489 PWs) bands (ev): -19.9660 -19.9660 -19.9548 -19.9548 -6.7738 -6.7738 -6.7407 -6.7407 -5.0017 -5.0017 -4.9166 -4.9166 -4.5510 -4.5510 -4.4769 -4.4769 -0.2097 -0.2097 1.0577 1.0577 5.0284 5.0284 6.1767 6.1767 6.7732 6.7732 7.2474 7.2474 8.5541 8.5541 9.0565 9.0565 9.8339 9.8339 10.1043 10.1044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1091-0.0000 ( 3448 PWs) bands (ev): -20.0123 -20.0123 -19.9500 -19.9500 -6.7598 -6.7598 -6.5986 -6.5986 -4.9423 -4.9423 -4.7508 -4.7508 -4.5650 -4.5650 -4.4070 -4.4070 -1.2950 -1.2950 2.3384 2.3384 5.9792 5.9792 6.4110 6.4110 7.1781 7.1781 7.6791 7.6791 8.1824 8.1824 8.7976 8.7976 10.1045 10.1045 10.1915 10.1915 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 0.1503 0.1503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1091 0.3017 ( 3469 PWs) bands (ev): -19.9981 -19.9981 -19.9475 -19.9475 -6.7675 -6.7675 -6.6378 -6.6378 -4.9694 -4.9694 -4.7481 -4.7481 -4.6547 -4.6547 -4.4457 -4.4457 -1.0270 -1.0270 2.0302 2.0302 5.3063 5.3063 6.2830 6.2830 6.9789 6.9789 7.8129 7.8129 8.5780 8.5780 9.4948 9.4948 9.7273 9.7273 10.2054 10.2054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1091 0.6033 ( 3479 PWs) bands (ev): -19.9689 -19.9689 -19.9495 -19.9495 -6.7747 -6.7747 -6.7257 -6.7257 -4.9911 -4.9911 -4.8803 -4.8803 -4.6322 -4.6322 -4.5108 -4.5108 -0.2576 -0.2576 0.9168 0.9168 5.3443 5.3443 6.0593 6.0593 6.9116 6.9116 7.2844 7.2844 8.3674 8.3674 8.8069 8.8069 10.2506 10.2506 10.7954 10.7954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1588 ev ! total energy = -149.34174589 Ry Harris-Foulkes estimate = -149.34174589 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.51339100 Ry hartree contribution = 14.28852789 Ry xc contribution = -53.93146487 Ry ewald contribution = -103.18533414 Ry smearing contrib. (-TS) = -0.00008376 Ry convergence has been achieved in 9 iterations Writing output data file BaGe.save init_run : 1.15s CPU 1.22s WALL ( 1 calls) electrons : 24.89s CPU 25.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.61s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 21.02s CPU 21.60s WALL ( 10 calls) sum_band : 3.48s CPU 3.53s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.36s CPU 0.37s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 819 calls) cegterg : 20.06s CPU 20.42s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.88s WALL ( 390 calls) addusdens : 0.16s CPU 0.17s WALL ( 10 calls) Called by *egterg: h_psi : 12.84s CPU 13.13s WALL ( 1713 calls) s_psi : 0.59s CPU 0.57s WALL ( 1713 calls) g_psi : 0.01s CPU 0.03s WALL ( 1284 calls) cdiaghg : 5.64s CPU 5.68s WALL ( 1635 calls) cegterg:over : 0.46s CPU 0.49s WALL ( 1284 calls) cegterg:upda : 0.36s CPU 0.39s WALL ( 1284 calls) cegterg:last : 0.21s CPU 0.16s WALL ( 390 calls) cdiaghg:chol : 0.34s CPU 0.32s WALL ( 1635 calls) cdiaghg:inve : 0.13s CPU 0.14s WALL ( 1635 calls) cdiaghg:para : 0.36s CPU 0.36s WALL ( 3270 calls) Called by h_psi: h_psi:vloc : 11.49s CPU 11.68s WALL ( 1713 calls) h_psi:vnl : 1.34s CPU 1.42s WALL ( 1713 calls) add_vuspsi : 0.67s CPU 0.72s WALL ( 1713 calls) General routines calbec : 0.86s CPU 0.90s WALL ( 2103 calls) fft : 0.06s CPU 0.05s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 12.78s CPU 13.06s WALL ( 182640 calls) interpolate : 0.01s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 5.03s CPU 5.06s WALL ( 183024 calls) PWSCF : 28.50s CPU 30.13s WALL This run was terminated on: 14:17:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=