Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 18 4 2292 1038 142 Max 31 19 5 2307 1067 159 Sum 2187 1299 359 165379 75413 11117 bravais-lattice index = 14 lattice parameter (alat) = 7.4569 a.u. unit-cell volume = 1679.7479 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 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)= 7.456859 celldm(2)= 1.528130 celldm(3)= 2.651039 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 1.528130 0.000000 ) a(3) = ( 0.000000 0.000000 2.651039 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.654395 -0.000000 ) b(3) = ( 0.000000 0.000000 0.377211 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Nb 13.00 92.90640 Nb( 1.00) O 6.00 15.99940 O( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( -1.3255195 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3255195 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3255195 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3255195 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1257369), wk = 0.0444444 k( 3) = ( 0.0000000 0.2181316 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2181316 0.1257369), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1257369), wk = 0.0888889 k( 7) = ( 0.2000000 0.2181316 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2181316 0.1257369), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1257369), wk = 0.0888889 k( 11) = ( 0.4000000 0.2181316 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2181316 0.1257369), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 165379 G-vectors FFT dimensions: ( 45, 72, 120) Smooth grid: 75413 G-vectors FFT dimensions: ( 36, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 282, 172) NL pseudopotentials 0.80 Mb ( 141, 374) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2294) G-vector shells 0.01 Mb ( 1107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.96 Mb ( 282, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.96 Mb ( 374, 2, 172) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.96061, renormalised to 144.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 19.6 secs total energy = -983.86575680 Ry Harris-Foulkes estimate = -989.94616906 Ry estimated scf accuracy < 7.86238648 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 4.5 total cpu time spent up to now is 33.8 secs total energy = -979.32656087 Ry Harris-Foulkes estimate = -994.98042180 Ry estimated scf accuracy < 49.49821009 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 4.0 total cpu time spent up to now is 45.9 secs total energy = -988.13824270 Ry Harris-Foulkes estimate = -989.24199598 Ry estimated scf accuracy < 3.28853492 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 52.9 secs total energy = -988.13415583 Ry Harris-Foulkes estimate = -988.36182977 Ry estimated scf accuracy < 0.96014807 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.4 total cpu time spent up to now is 65.4 secs total energy = -988.40664426 Ry Harris-Foulkes estimate = -988.44986608 Ry estimated scf accuracy < 0.27825140 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 1.2 total cpu time spent up to now is 72.0 secs total energy = -988.36015167 Ry Harris-Foulkes estimate = -988.41561620 Ry estimated scf accuracy < 0.17464545 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.8 total cpu time spent up to now is 83.9 secs total energy = -988.35300771 Ry Harris-Foulkes estimate = -988.44654458 Ry estimated scf accuracy < 0.31395112 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.1 total cpu time spent up to now is 91.5 secs total energy = -988.35478337 Ry Harris-Foulkes estimate = -988.37376519 Ry estimated scf accuracy < 0.06127304 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 4.7 total cpu time spent up to now is 103.4 secs total energy = -988.38287883 Ry Harris-Foulkes estimate = -988.38457755 Ry estimated scf accuracy < 0.01137124 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 1.8 total cpu time spent up to now is 110.3 secs total energy = -988.38187244 Ry Harris-Foulkes estimate = -988.38318497 Ry estimated scf accuracy < 0.00615373 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 3.1 total cpu time spent up to now is 118.5 secs total energy = -988.38243608 Ry Harris-Foulkes estimate = -988.38257021 Ry estimated scf accuracy < 0.00053502 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 5.2 total cpu time spent up to now is 129.7 secs total energy = -988.38254426 Ry Harris-Foulkes estimate = -988.38257402 Ry estimated scf accuracy < 0.00008497 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 4.2 total cpu time spent up to now is 138.6 secs total energy = -988.38255744 Ry Harris-Foulkes estimate = -988.38255972 Ry estimated scf accuracy < 0.00000652 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 4.2 total cpu time spent up to now is 149.9 secs total energy = -988.38256109 Ry Harris-Foulkes estimate = -988.38256156 Ry estimated scf accuracy < 0.00000160 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.8 total cpu time spent up to now is 158.1 secs total energy = -988.38256120 Ry Harris-Foulkes estimate = -988.38256128 Ry estimated scf accuracy < 0.00000027 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 4.0 total cpu time spent up to now is 169.3 secs total energy = -988.38256131 Ry Harris-Foulkes estimate = -988.38256133 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-11, avg # of iterations = 1.7 total cpu time spent up to now is 176.2 secs total energy = -988.38256131 Ry Harris-Foulkes estimate = -988.38256131 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 4.0 total cpu time spent up to now is 187.4 secs total energy = -988.38256131 Ry Harris-Foulkes estimate = -988.38256132 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 1.5 total cpu time spent up to now is 194.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9383 PWs) bands (ev): -45.7907 -45.7907 -45.7849 -45.7849 -45.7725 -45.7725 -45.7661 -45.7661 -23.7143 -23.7143 -23.6780 -23.6780 -23.5245 -23.5245 -23.4791 -23.4791 -21.8832 -21.8832 -21.8109 -21.8109 -21.6029 -21.6029 -21.5319 -21.5319 -21.3159 -21.3159 -21.2886 -21.2886 -21.2416 -21.2416 -21.2142 -21.2142 -16.4815 -16.4815 -16.4749 -16.4749 -9.2008 -9.2008 -9.1502 -9.1502 -8.6746 -8.6746 -8.6403 -8.6403 -7.9460 -7.9460 -7.9377 -7.9377 -7.8617 -7.8617 -7.8452 -7.8452 -6.7034 -6.7034 -6.6518 -6.6518 -6.4555 -6.4555 -6.3976 -6.3976 -2.9388 -2.9388 -2.9174 -2.9174 -1.0311 -1.0311 -0.9789 -0.9789 -0.8710 -0.8710 -0.8560 -0.8560 2.8731 2.8731 3.0211 3.0211 3.5185 3.5185 3.8915 3.8915 3.9360 3.9360 4.0663 4.0663 4.0846 4.0846 4.3569 4.3569 5.0502 5.0502 5.3885 5.3885 5.4975 5.4975 5.9050 5.9050 5.9997 5.9997 6.0449 6.0449 6.2370 6.2370 6.9865 6.9865 7.0829 7.0829 7.0914 7.0914 7.2047 7.2047 7.2867 7.2867 7.3547 7.3547 7.4539 7.4539 7.5560 7.5560 7.6098 7.6098 7.7132 7.7132 7.7719 7.7719 7.7910 7.7910 7.9450 7.9450 7.9665 7.9665 8.0432 8.0432 8.0940 8.0940 8.2148 8.2148 8.4075 8.4075 8.4299 8.4299 8.5459 8.5459 9.3826 9.3826 10.7933 10.7933 11.1924 11.1924 11.5259 11.5259 11.6216 11.6216 12.0791 12.0791 12.5119 12.5119 12.5828 12.5828 12.7765 12.7765 13.3452 13.3452 13.4291 13.4291 13.4980 13.4980 13.8781 13.8781 14.2364 14.2364 14.6060 14.6060 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 0.1257 ( 9420 PWs) bands (ev): -45.7897 -45.7897 -45.7867 -45.7867 -45.7705 -45.7705 -45.7677 -45.7677 -23.7066 -23.7066 -23.6888 -23.6888 -23.5115 -23.5115 -23.4891 -23.4891 -21.8679 -21.8679 -21.8325 -21.8325 -21.5819 -21.5819 -21.5472 -21.5472 -21.3099 -21.3099 -21.2968 -21.2968 -21.2331 -21.2331 -21.2199 -21.2199 -16.4799 -16.4799 -16.4766 -16.4766 -9.1896 -9.1896 -9.1644 -9.1644 -8.6649 -8.6649 -8.6479 -8.6479 -7.9425 -7.9425 -7.9385 -7.9385 -7.8581 -7.8581 -7.8498 -7.8498 -6.7013 -6.7013 -6.6771 -6.6771 -6.4281 -6.4281 -6.4008 -6.4008 -2.9336 -2.9336 -2.9228 -2.9228 -1.0194 -1.0194 -0.9935 -0.9935 -0.8664 -0.8664 -0.8591 -0.8591 2.9203 2.9203 2.9945 2.9945 3.5750 3.5750 3.7513 3.7513 3.9805 3.9805 4.0698 4.0698 4.0780 4.0780 4.1655 4.1655 5.3201 5.3201 5.4104 5.4104 5.4674 5.4674 5.7637 5.7637 6.0774 6.0774 6.2370 6.2370 6.2948 6.2948 6.8291 6.8291 7.0224 7.0224 7.0778 7.0778 7.2377 7.2377 7.3111 7.3111 7.3493 7.3493 7.4986 7.4986 7.5548 7.5548 7.6305 7.6305 7.7234 7.7234 7.7496 7.7496 7.8008 7.8008 7.9631 7.9631 8.0007 8.0007 8.0537 8.0537 8.1085 8.1085 8.1591 8.1591 8.3065 8.3065 8.3392 8.3392 8.7304 8.7304 9.1275 9.1275 10.8452 10.8452 11.0264 11.0264 11.5909 11.5909 11.6219 11.6219 12.2343 12.2343 12.5472 12.5472 12.5866 12.5866 12.6253 12.6253 13.4267 13.4267 13.4544 13.4544 13.5844 13.5844 13.8326 13.8326 14.3956 14.3956 14.6885 14.6885 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 0.2181-0.0000 ( 9469 PWs) bands (ev): -45.7871 -45.7871 -45.7810 -45.7810 -45.7768 -45.7768 -45.7706 -45.7706 -23.6984 -23.6984 -23.6615 -23.6615 -23.5430 -23.5430 -23.4983 -23.4983 -21.8529 -21.8529 -21.7853 -21.7853 -21.6324 -21.6324 -21.5577 -21.5577 -21.3207 -21.3207 -21.2822 -21.2822 -21.2575 -21.2575 -21.1986 -21.1986 -16.4793 -16.4793 -16.4741 -16.4741 -9.1373 -9.1373 -9.1069 -9.1069 -8.7241 -8.7241 -8.6455 -8.6455 -7.9254 -7.9254 -7.9207 -7.9207 -7.8841 -7.8841 -7.8724 -7.8724 -6.8144 -6.8144 -6.7225 -6.7225 -6.3864 -6.3864 -6.3397 -6.3397 -2.9529 -2.9529 -2.8928 -2.8928 -1.0527 -1.0527 -0.9439 -0.9439 -0.8697 -0.8697 -0.8425 -0.8425 2.7670 2.7670 2.8918 2.8918 3.0338 3.0338 3.5782 3.5782 4.0370 4.0370 4.0766 4.0766 4.1436 4.1436 4.5139 4.5139 4.9242 4.9242 5.3996 5.3996 5.4749 5.4749 5.9440 5.9440 6.2501 6.2501 6.7489 6.7489 6.8027 6.8027 6.9502 6.9502 6.9801 6.9801 7.0773 7.0773 7.2010 7.2010 7.3055 7.3055 7.3576 7.3576 7.4005 7.4005 7.6187 7.6187 7.7275 7.7275 7.7647 7.7647 7.7985 7.7985 7.8419 7.8419 7.9317 7.9317 8.0999 8.0999 8.1625 8.1625 8.2024 8.2024 8.2322 8.2322 8.4067 8.4067 8.4307 8.4307 8.5513 8.5513 9.2719 9.2719 10.8634 10.8634 10.9508 10.9508 11.1949 11.1949 11.5813 11.5813 11.7601 11.7601 12.0056 12.0056 12.4346 12.4346 12.7694 12.7694 13.2942 13.2942 13.4862 13.4862 13.5624 13.5624 14.0828 14.0828 14.6715 14.6715 14.8091 14.8091 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 0.2181 0.1257 ( 9431 PWs) bands (ev): -45.7860 -45.7860 -45.7833 -45.7833 -45.7743 -45.7743 -45.7714 -45.7714 -23.6908 -23.6908 -23.6729 -23.6729 -23.5297 -23.5297 -23.5078 -23.5078 -21.8393 -21.8393 -21.8066 -21.8066 -21.6094 -21.6094 -21.5732 -21.5732 -21.3158 -21.3158 -21.3003 -21.3003 -21.2342 -21.2342 -21.2085 -21.2085 -16.4780 -16.4780 -16.4754 -16.4754 -9.1305 -9.1305 -9.1153 -9.1153 -8.7051 -8.7051 -8.6660 -8.6660 -7.9230 -7.9230 -7.9207 -7.9207 -7.8812 -7.8812 -7.8751 -7.8751 -6.7956 -6.7956 -6.7505 -6.7505 -6.3691 -6.3691 -6.3461 -6.3461 -2.9377 -2.9377 -2.9076 -2.9076 -1.0266 -1.0266 -0.9723 -0.9723 -0.8632 -0.8632 -0.8495 -0.8495 2.7994 2.7994 2.8760 2.8760 3.1026 3.1026 3.3758 3.3758 4.0460 4.0460 4.0652 4.0652 4.2204 4.2204 4.4000 4.4000 5.2417 5.2417 5.4155 5.4155 5.4541 5.4541 5.7500 5.7500 6.4054 6.4054 6.6689 6.6689 6.8785 6.8785 6.9931 6.9931 7.0318 7.0318 7.0903 7.0903 7.1114 7.1114 7.2215 7.2215 7.4065 7.4065 7.4710 7.4710 7.5348 7.5348 7.6702 7.6702 7.7399 7.7399 7.7728 7.7728 7.8788 7.8788 8.0012 8.0012 8.0190 8.0190 8.1485 8.1485 8.1979 8.1979 8.2752 8.2752 8.3203 8.3203 8.3801 8.3801 8.7481 8.7481 9.1031 9.1031 10.8544 10.8544 10.8871 10.8871 11.3316 11.3316 11.5782 11.5782 11.7248 11.7248 11.9631 11.9631 12.5886 12.5886 12.7394 12.7394 13.4192 13.4192 13.5002 13.5002 13.5456 13.5456 13.7728 13.7728 14.8282 14.8282 14.8800 14.8800 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 = 0.2000-0.0000-0.0000 ( 9443 PWs) bands (ev): -45.7902 -45.7902 -45.7839 -45.7839 -45.7717 -45.7717 -45.7653 -45.7653 -23.7211 -23.7211 -23.6853 -23.6853 -23.5344 -23.5344 -23.4899 -23.4899 -21.8891 -21.8891 -21.8224 -21.8224 -21.6090 -21.6090 -21.5449 -21.5449 -21.3550 -21.3550 -21.3267 -21.3267 -21.2748 -21.2748 -21.2436 -21.2436 -16.4523 -16.4523 -16.4479 -16.4479 -9.2020 -9.2020 -9.1375 -9.1375 -8.6609 -8.6609 -8.6432 -8.6432 -7.5579 -7.5579 -7.5560 -7.5560 -7.4763 -7.4763 -7.4473 -7.4473 -6.6788 -6.6788 -6.6452 -6.6452 -6.4510 -6.4510 -6.4234 -6.4234 -3.0046 -3.0046 -2.9716 -2.9716 -1.0641 -1.0641 -1.0320 -1.0320 -1.0198 -1.0198 -0.9873 -0.9873 2.8919 2.8919 2.9810 2.9810 3.5071 3.5071 3.6766 3.6766 3.6935 3.6935 3.8620 3.8620 3.9542 3.9542 4.3333 4.3333 4.7458 4.7458 4.9570 4.9570 5.1399 5.1399 5.7763 5.7763 5.8596 5.8596 6.1295 6.1295 6.2021 6.2021 6.2338 6.2338 6.2947 6.2947 6.3206 6.3206 6.3703 6.3703 6.3832 6.3832 6.7939 6.7939 6.8648 6.8648 7.1196 7.1196 7.2414 7.2414 7.2872 7.2872 7.4777 7.4777 7.8146 7.8146 7.8331 7.8331 7.9460 7.9460 8.1626 8.1626 8.3129 8.3129 8.4534 8.4534 8.6473 8.6473 8.6971 8.6971 8.8338 8.8338 9.3094 9.3094 11.8429 11.8429 11.9484 11.9484 12.0125 12.0125 12.2540 12.2540 12.2814 12.2814 12.7322 12.7322 12.8897 12.8897 13.0351 13.0351 13.6033 13.6033 13.7545 13.7545 13.8107 13.8107 13.8878 13.8878 14.8487 14.8487 15.3168 15.3168 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 = 0.2000-0.0000 0.1257 ( 9423 PWs) bands (ev): -45.7889 -45.7889 -45.7859 -45.7859 -45.7696 -45.7696 -45.7665 -45.7665 -23.7135 -23.7135 -23.6959 -23.6959 -23.5216 -23.5216 -23.4997 -23.4997 -21.8747 -21.8747 -21.8420 -21.8420 -21.5903 -21.5903 -21.5589 -21.5589 -21.3489 -21.3489 -21.3352 -21.3352 -21.2652 -21.2652 -21.2501 -21.2501 -16.4512 -16.4512 -16.4490 -16.4490 -9.1867 -9.1867 -9.1545 -9.1545 -8.6562 -8.6562 -8.6458 -8.6458 -7.5589 -7.5589 -7.5539 -7.5539 -7.4692 -7.4692 -7.4541 -7.4541 -6.6946 -6.6946 -6.6749 -6.6749 -6.4208 -6.4208 -6.4071 -6.4071 -2.9993 -2.9993 -2.9778 -2.9778 -1.0567 -1.0567 -1.0417 -1.0417 -1.0127 -1.0127 -0.9945 -0.9945 2.9217 2.9217 2.9657 2.9657 3.5668 3.5668 3.6804 3.6804 3.6926 3.6926 3.7542 3.7542 3.9768 3.9768 4.1299 4.1299 4.8644 4.8644 4.9397 4.9397 5.3554 5.3554 5.7853 5.7853 5.8302 5.8302 5.8645 5.8645 6.2159 6.2159 6.2299 6.2299 6.3936 6.3936 6.4055 6.4055 6.4625 6.4625 6.5968 6.5968 6.7187 6.7187 6.8685 6.8685 6.9344 6.9344 7.2153 7.2153 7.4309 7.4309 7.4318 7.4318 7.8123 7.8123 7.8428 7.8428 7.9030 7.9030 8.0323 8.0323 8.3282 8.3282 8.4004 8.4004 8.7133 8.7133 8.7233 8.7233 8.8923 8.8923 9.1364 9.1364 11.8539 11.8539 11.9125 11.9125 12.1546 12.1546 12.2318 12.2318 12.2822 12.2822 12.5684 12.5684 12.9850 12.9850 13.0452 13.0452 13.6980 13.6980 13.7570 13.7570 13.7985 13.7985 13.8780 13.8780 15.0331 15.0331 15.2824 15.2824 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 = 0.2000 0.2181-0.0000 ( 9430 PWs) bands (ev): -45.7860 -45.7860 -45.7799 -45.7799 -45.7756 -45.7756 -45.7694 -45.7694 -23.7054 -23.7054 -23.6690 -23.6690 -23.5525 -23.5525 -23.5086 -23.5086 -21.8612 -21.8612 -21.7991 -21.7991 -21.6345 -21.6345 -21.5670 -21.5670 -21.3629 -21.3629 -21.3183 -21.3183 -21.2921 -21.2921 -21.2284 -21.2284 -16.4509 -16.4509 -16.4474 -16.4474 -9.1284 -9.1284 -9.0977 -9.0977 -8.7052 -8.7052 -8.6514 -8.6514 -7.5432 -7.5432 -7.5333 -7.5333 -7.5025 -7.5025 -7.4753 -7.4753 -6.7869 -6.7869 -6.7471 -6.7471 -6.3704 -6.3704 -6.3506 -6.3506 -3.0053 -3.0053 -2.9663 -2.9663 -1.0788 -1.0788 -1.0245 -1.0245 -1.0078 -1.0078 -0.9914 -0.9914 2.7521 2.7521 2.9012 2.9012 3.1188 3.1188 3.4943 3.4943 3.6554 3.6554 3.7139 3.7139 4.1347 4.1347 4.4460 4.4460 4.8856 4.8856 4.9181 4.9181 5.1393 5.1393 5.8062 5.8062 5.9038 5.9038 6.0913 6.0913 6.1727 6.1727 6.2239 6.2239 6.3705 6.3705 6.4378 6.4378 6.6708 6.6708 6.8889 6.8889 7.0584 7.0584 7.1502 7.1502 7.2305 7.2305 7.2700 7.2700 7.3804 7.3804 7.4853 7.4853 7.8141 7.8141 7.8849 7.8849 7.9399 7.9399 8.0641 8.0641 8.4100 8.4100 8.4666 8.4666 8.6065 8.6065 8.6551 8.6551 8.7300 8.7300 9.1789 9.1789 11.5678 11.5678 11.8226 11.8226 11.8698 11.8698 12.0407 12.0407 12.0540 12.0540 12.3161 12.3161 12.8797 12.8797 13.1698 13.1698 13.6493 13.6493 13.7308 13.7308 13.8646 13.8646 14.1062 14.1062 15.0211 15.0211 15.3700 15.3700 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 = 0.2000 0.2181 0.1257 ( 9428 PWs) bands (ev): -45.7851 -45.7851 -45.7823 -45.7823 -45.7731 -45.7731 -45.7705 -45.7705 -23.6979 -23.6979 -23.6802 -23.6802 -23.5394 -23.5394 -23.5179 -23.5179 -21.8484 -21.8484 -21.8182 -21.8182 -21.6140 -21.6140 -21.5811 -21.5811 -21.3572 -21.3572 -21.3393 -21.3393 -21.2664 -21.2664 -21.2389 -21.2389 -16.4500 -16.4500 -16.4482 -16.4482 -9.1210 -9.1210 -9.1057 -9.1057 -8.6915 -8.6915 -8.6641 -8.6641 -7.5439 -7.5439 -7.5352 -7.5352 -7.4938 -7.4938 -7.4802 -7.4802 -6.7901 -6.7901 -6.7684 -6.7684 -6.3535 -6.3535 -6.3418 -6.3418 -2.9973 -2.9973 -2.9750 -2.9750 -1.0673 -1.0673 -1.0411 -1.0411 -1.0015 -1.0015 -0.9951 -0.9951 2.7823 2.7823 2.8593 2.8593 3.1793 3.1793 3.3594 3.3594 3.6847 3.6847 3.7072 3.7072 4.1826 4.1826 4.3323 4.3323 4.9293 4.9293 4.9729 4.9729 5.3396 5.3396 5.7625 5.7625 5.8991 5.8991 5.9447 5.9447 6.1891 6.1891 6.2230 6.2230 6.3922 6.3922 6.5284 6.5284 6.6215 6.6215 6.9380 6.9380 7.0269 7.0269 7.0503 7.0503 7.2456 7.2456 7.3835 7.3835 7.4192 7.4192 7.4664 7.4664 7.8337 7.8337 7.8543 7.8543 7.8882 7.8882 7.9639 7.9639 8.3850 8.3850 8.4300 8.4300 8.6641 8.6641 8.6772 8.6772 8.8034 8.8034 9.0525 9.0525 11.7118 11.7118 11.8312 11.8312 11.8537 11.8537 11.9953 11.9953 12.1088 12.1088 12.2363 12.2363 12.9803 12.9803 13.1266 13.1266 13.6982 13.6982 13.7504 13.7504 13.8188 13.8188 13.9250 13.9250 15.2322 15.2322 15.4356 15.4356 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 = 0.4000-0.0000-0.0000 ( 9440 PWs) bands (ev): -45.7889 -45.7889 -45.7822 -45.7822 -45.7697 -45.7697 -45.7637 -45.7637 -23.7326 -23.7326 -23.6975 -23.6975 -23.5510 -23.5510 -23.5081 -23.5081 -21.9010 -21.9010 -21.8437 -21.8437 -21.6238 -21.6238 -21.5712 -21.5712 -21.4132 -21.4132 -21.3802 -21.3802 -21.3228 -21.3228 -21.2822 -21.2822 -16.4042 -16.4042 -16.4035 -16.4035 -9.2126 -9.2126 -9.1199 -9.1199 -8.6589 -8.6589 -8.6492 -8.6492 -6.8417 -6.8417 -6.8336 -6.8336 -6.7718 -6.7718 -6.7324 -6.7324 -6.6226 -6.6226 -6.6165 -6.6165 -6.5356 -6.5356 -6.3709 -6.3709 -3.1042 -3.1042 -3.0620 -3.0620 -1.2267 -1.2267 -1.1905 -1.1905 -1.1136 -1.1136 -1.1087 -1.1087 2.8085 2.8085 2.8362 2.8362 3.1949 3.1949 3.2566 3.2566 3.4736 3.4736 3.7021 3.7021 3.8011 3.8011 4.0368 4.0368 4.1206 4.1206 4.2562 4.2562 4.3233 4.3233 4.4393 4.4393 4.5122 4.5122 4.8399 4.8399 4.9388 4.9388 5.5090 5.5090 6.1087 6.1087 6.1274 6.1274 6.1517 6.1517 6.2762 6.2762 6.2994 6.2994 6.5145 6.5145 6.6659 6.6659 6.8202 6.8202 7.4299 7.4299 7.6325 7.6325 7.8105 7.8105 7.8377 7.8377 8.0592 8.0592 8.0717 8.0717 8.8969 8.8969 8.9297 8.9297 8.9400 8.9400 8.9631 8.9631 9.0923 9.0923 9.1944 9.1944 11.8985 11.8985 12.7288 12.7288 13.2189 13.2189 13.2696 13.2696 13.3975 13.3975 13.4513 13.4513 13.6398 13.6398 13.8400 13.8400 13.8890 13.8890 13.9994 13.9994 14.5059 14.5059 14.5555 14.5555 15.5339 15.5339 15.7621 15.7622 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 = 0.4000-0.0000 0.1257 ( 9450 PWs) bands (ev): -45.7875 -45.7875 -45.7844 -45.7844 -45.7679 -45.7679 -45.7650 -45.7650 -23.7252 -23.7252 -23.7080 -23.7080 -23.5387 -23.5387 -23.5175 -23.5175 -21.8883 -21.8883 -21.8601 -21.8601 -21.6090 -21.6090 -21.5831 -21.5831 -21.4064 -21.4064 -21.3908 -21.3908 -21.3100 -21.3100 -21.2905 -21.2905 -16.4040 -16.4040 -16.4037 -16.4037 -9.1891 -9.1891 -9.1427 -9.1427 -8.6566 -8.6566 -8.6504 -8.6504 -6.8450 -6.8450 -6.8339 -6.8339 -6.7738 -6.7738 -6.7404 -6.7404 -6.6696 -6.6696 -6.6559 -6.6559 -6.4357 -6.4357 -6.3681 -6.3681 -3.0953 -3.0953 -3.0724 -3.0724 -1.2188 -1.2188 -1.1994 -1.1994 -1.1141 -1.1141 -1.1115 -1.1115 2.8184 2.8184 2.8322 2.8322 3.2167 3.2167 3.2476 3.2476 3.5361 3.5361 3.6610 3.6610 3.8098 3.8098 3.9273 3.9273 4.0717 4.0717 4.1514 4.1514 4.4305 4.4305 4.4690 4.4690 4.5478 4.5478 4.6865 4.6865 5.2532 5.2532 5.5930 5.5930 5.7369 5.7369 5.9032 5.9032 6.2892 6.2892 6.3000 6.3000 6.4431 6.4431 6.6544 6.6544 6.6955 6.6955 7.1232 7.1232 7.3142 7.3142 7.4830 7.4830 7.6460 7.6460 7.9321 7.9321 8.0205 8.0205 8.0796 8.0796 8.8508 8.8508 8.8648 8.8648 8.9827 8.9827 9.0110 9.0110 9.0814 9.0814 9.1243 9.1243 12.1118 12.1118 12.5314 12.5314 13.2347 13.2347 13.2620 13.2620 13.3898 13.3898 13.4129 13.4129 13.7667 13.7667 13.8647 13.8647 13.9257 13.9257 13.9902 13.9902 14.5010 14.5010 14.5211 14.5211 15.6127 15.6127 15.8125 15.8126 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 = 0.4000 0.2181-0.0000 ( 9429 PWs) bands (ev): -45.7845 -45.7845 -45.7782 -45.7782 -45.7739 -45.7739 -45.7678 -45.7678 -23.7173 -23.7173 -23.6817 -23.6817 -23.5685 -23.5685 -23.5260 -23.5260 -21.8774 -21.8774 -21.8244 -21.8244 -21.6409 -21.6409 -21.5871 -21.5871 -21.4260 -21.4260 -21.3708 -21.3708 -21.3397 -21.3397 -21.2703 -21.2703 -16.4040 -16.4040 -16.4034 -16.4034 -9.1183 -9.1183 -9.0845 -9.0845 -8.6990 -8.6990 -8.6660 -8.6660 -6.8604 -6.8604 -6.8339 -6.8339 -6.8060 -6.8060 -6.7685 -6.7685 -6.7365 -6.7365 -6.7010 -6.7010 -6.4081 -6.4081 -6.2935 -6.2935 -3.0985 -3.0985 -3.0709 -3.0709 -1.2507 -1.2507 -1.1908 -1.1908 -1.1167 -1.1167 -1.1144 -1.1144 2.6765 2.6765 2.7893 2.7893 3.1440 3.1440 3.2470 3.2470 3.3192 3.3192 3.3674 3.3674 3.8646 3.8646 3.9098 3.9098 4.0477 4.0477 4.2643 4.2643 4.3497 4.3497 4.4229 4.4229 4.7061 4.7061 5.0150 5.0150 5.1561 5.1561 5.4675 5.4675 5.8773 5.8773 6.0994 6.0994 6.2921 6.2921 6.5527 6.5527 6.5634 6.5634 7.0552 7.0552 7.1798 7.1798 7.2778 7.2778 7.4674 7.4674 7.6249 7.6249 7.7247 7.7247 7.8104 7.8104 7.9457 7.9457 7.9831 7.9831 8.7038 8.7038 8.8043 8.8043 8.9116 8.9116 8.9289 8.9289 9.0086 9.0086 9.0548 9.0548 11.5895 11.5895 12.0827 12.0827 13.1488 13.1488 13.2161 13.2161 13.3126 13.3126 13.4389 13.4389 13.7256 13.7256 14.0395 14.0395 14.0860 14.0860 14.2333 14.2333 14.3237 14.3237 14.5849 14.5849 15.1420 15.1420 15.7587 15.7589 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 = 0.4000 0.2181 0.1257 ( 9434 PWs) bands (ev): -45.7835 -45.7835 -45.7807 -45.7807 -45.7716 -45.7716 -45.7688 -45.7688 -23.7100 -23.7100 -23.6926 -23.6926 -23.5558 -23.5558 -23.5350 -23.5350 -21.8661 -21.8661 -21.8401 -21.8401 -21.6247 -21.6247 -21.5983 -21.5983 -21.4186 -21.4186 -21.3959 -21.3959 -21.3113 -21.3113 -21.2815 -21.2815 -16.4039 -16.4039 -16.4035 -16.4035 -9.1095 -9.1095 -9.0926 -9.0926 -8.6894 -8.6894 -8.6724 -8.6724 -6.8702 -6.8702 -6.8507 -6.8507 -6.8080 -6.8080 -6.7754 -6.7754 -6.7387 -6.7387 -6.7200 -6.7200 -6.3485 -6.3485 -6.2955 -6.2955 -3.0936 -3.0936 -3.0780 -3.0780 -1.2392 -1.2392 -1.2092 -1.2092 -1.1164 -1.1164 -1.1128 -1.1128 2.6972 2.6972 2.7531 2.7531 3.1836 3.1836 3.2497 3.2497 3.3124 3.3124 3.3579 3.3579 3.8436 3.8436 3.8610 3.8610 4.0697 4.0697 4.1444 4.1444 4.4167 4.4167 4.5967 4.5967 4.6469 4.6469 4.8762 4.8762 5.4058 5.4058 5.5520 5.5520 5.7375 5.7375 5.8985 5.8985 6.3618 6.3618 6.4853 6.4853 6.7337 6.7337 7.0019 7.0019 7.3191 7.3191 7.3920 7.3920 7.4718 7.4718 7.5193 7.5193 7.6706 7.6706 7.7871 7.7871 7.8594 7.8594 7.9511 7.9511 8.7530 8.7530 8.8189 8.8189 8.9050 8.9050 8.9204 8.9204 8.9862 8.9862 9.0098 9.0098 11.7519 11.7519 12.0311 12.0311 13.1627 13.1627 13.1960 13.1960 13.3526 13.3526 13.4173 13.4173 13.8194 13.8194 13.9635 13.9635 14.0199 14.0199 14.1447 14.1447 14.3566 14.3566 14.4907 14.4907 15.4793 15.4793 15.6568 15.6568 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 10.0594 ev ! total energy = -988.38256131 Ry Harris-Foulkes estimate = -988.38256132 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.27076629 Ry hartree contribution = 258.65321114 Ry xc contribution = -205.25006239 Ry ewald contribution = -680.51494377 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file BaNb2O6.save init_run : 3.40s CPU 3.54s WALL ( 1 calls) electrons : 180.57s CPU 182.53s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.05s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 157.32s CPU 159.00s WALL ( 19 calls) sum_band : 20.64s CPU 20.88s WALL ( 19 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.10s CPU 0.11s WALL ( 20 calls) newd : 2.40s CPU 2.42s WALL ( 20 calls) mix_rho : 0.10s CPU 0.10s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 468 calls) cegterg : 154.46s CPU 155.98s WALL ( 228 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.21s WALL ( 228 calls) addusdens : 1.35s CPU 1.35s WALL ( 19 calls) Called by *egterg: h_psi : 85.29s CPU 86.73s WALL ( 1036 calls) s_psi : 9.50s CPU 9.45s WALL ( 1036 calls) g_psi : 0.08s CPU 0.10s WALL ( 796 calls) cdiaghg : 45.44s CPU 45.51s WALL ( 1024 calls) cegterg:over : 6.80s CPU 6.77s WALL ( 796 calls) cegterg:upda : 4.44s CPU 4.48s WALL ( 796 calls) cegterg:last : 1.72s CPU 1.77s WALL ( 228 calls) cdiaghg:chol : 2.30s CPU 2.32s WALL ( 1024 calls) cdiaghg:inve : 1.86s CPU 1.80s WALL ( 1024 calls) cdiaghg:para : 3.62s CPU 3.58s WALL ( 2048 calls) Called by h_psi: h_psi:vloc : 68.89s CPU 70.33s WALL ( 1036 calls) h_psi:vnl : 16.24s CPU 16.21s WALL ( 1036 calls) add_vuspsi : 8.16s CPU 8.16s WALL ( 1036 calls) General routines calbec : 11.12s CPU 11.11s WALL ( 1264 calls) fft : 0.29s CPU 0.30s WALL ( 604 calls) ffts : 0.05s CPU 0.05s WALL ( 156 calls) fftw : 78.88s CPU 80.47s WALL ( 488180 calls) interpolate : 0.12s CPU 0.13s WALL ( 156 calls) Parallel routines fft_scatter : 49.85s CPU 51.12s WALL ( 488940 calls) PWSCF : 3m10.22s CPU 3m19.44s WALL This run was terminated on: 22:43:40 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=