Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:53:37 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 49 40 11 2513 1880 287 Max 50 41 12 2523 1907 294 Sum 1765 1465 421 90681 68303 10489 bravais-lattice index = 14 lattice parameter (alat) = 8.2770 a.u. unit-cell volume = 920.4799 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 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)= 8.277000 celldm(2)= 1.000000 celldm(3)= 1.623288 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.623288 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616034 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1540084), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3080169), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1540084), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3080169), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1540084), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3080169), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1540084), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3080169), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1540084), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3080169), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1540084), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3080169), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1540084), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3080169), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1540084), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3080169), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1540084), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3080169), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1540084), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3080169), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 90681 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 68303 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 508, 62) NL pseudopotentials 0.64 Mb ( 254, 164) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2521) G-vector shells 0.01 Mb ( 1230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 508, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 51.98652, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 4.5 total cpu time spent up to now is 16.8 secs total energy = -497.40253012 Ry Harris-Foulkes estimate = -497.43536291 Ry estimated scf accuracy < 0.05852186 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.5 total cpu time spent up to now is 23.1 secs total energy = -497.38911394 Ry Harris-Foulkes estimate = -497.44310255 Ry estimated scf accuracy < 0.12616394 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 28.9 secs total energy = -497.41532262 Ry Harris-Foulkes estimate = -497.42744379 Ry estimated scf accuracy < 0.03497681 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 2.0 total cpu time spent up to now is 33.9 secs total energy = -497.42083815 Ry Harris-Foulkes estimate = -497.42204875 Ry estimated scf accuracy < 0.00285225 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 2.5 total cpu time spent up to now is 39.3 secs total energy = -497.42148697 Ry Harris-Foulkes estimate = -497.42152050 Ry estimated scf accuracy < 0.00010903 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 2.4 total cpu time spent up to now is 44.6 secs total energy = -497.42150728 Ry Harris-Foulkes estimate = -497.42150624 Ry estimated scf accuracy < 0.00000179 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 3.9 total cpu time spent up to now is 51.4 secs total energy = -497.42150817 Ry Harris-Foulkes estimate = -497.42150818 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8543 PWs) bands (ev): -46.0089 -46.0089 -46.0082 -46.0082 -18.0614 -18.0614 -18.0547 -18.0547 -17.8847 -17.8847 -17.8819 -17.8819 -17.8780 -17.8780 -17.8745 -17.8745 -5.5619 -5.5619 -4.7054 -4.7054 1.2665 1.2665 2.7435 2.7435 2.9647 2.9647 3.0499 3.0499 3.2114 3.2114 3.5256 3.5256 3.6496 3.6496 4.1985 4.1985 4.2457 4.2457 4.4738 4.4738 4.6360 4.6360 4.7511 4.7511 4.8088 4.8088 5.9061 5.9061 6.4754 6.4754 6.6781 6.6781 7.1115 7.1115 7.9101 7.9101 8.3489 8.3489 10.0542 10.0542 10.5970 10.5970 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 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 0.1540 ( 8495 PWs) bands (ev): -46.0089 -46.0089 -46.0082 -46.0082 -18.0612 -18.0612 -18.0547 -18.0547 -17.8846 -17.8846 -17.8815 -17.8815 -17.8780 -17.8780 -17.8746 -17.8746 -5.5118 -5.5118 -4.7768 -4.7768 1.4727 1.4727 2.5782 2.5782 2.9224 2.9224 3.0321 3.0321 3.2481 3.2481 3.5492 3.5492 3.6581 3.6581 4.2028 4.2028 4.2932 4.2932 4.4750 4.4750 4.6549 4.6549 4.7471 4.7471 4.8334 4.8334 5.4071 5.4071 6.2394 6.2394 6.5404 6.5404 7.9761 7.9761 8.0287 8.0287 8.5064 8.5064 9.6872 9.6872 11.0019 11.0020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3080 ( 8516 PWs) bands (ev): -46.0089 -46.0089 -46.0082 -46.0082 -18.0612 -18.0612 -18.0548 -18.0548 -17.8846 -17.8846 -17.8814 -17.8814 -17.8781 -17.8781 -17.8748 -17.8748 -5.4507 -5.4507 -4.8589 -4.8589 1.8251 1.8251 2.2507 2.2507 2.8936 2.8936 3.0161 3.0161 3.2798 3.2798 3.5678 3.5678 3.6699 3.6699 4.2071 4.2071 4.3580 4.3580 4.4762 4.4762 4.6763 4.6763 4.7349 4.7349 4.8618 4.8618 5.0765 5.0765 6.1157 6.1157 6.4083 6.4083 8.0597 8.0597 8.5388 8.5388 8.9918 8.9918 9.3806 9.3806 10.8575 10.8575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 8527 PWs) bands (ev): -46.0088 -46.0088 -46.0082 -46.0082 -18.0612 -18.0612 -18.0555 -18.0555 -17.8851 -17.8851 -17.8820 -17.8820 -17.8783 -17.8783 -17.8747 -17.8747 -5.4462 -5.4462 -4.6805 -4.6805 1.4058 1.4058 2.5650 2.5650 2.7539 2.7539 3.0070 3.0070 3.0580 3.0580 3.3849 3.3849 3.6841 3.6841 4.1364 4.1364 4.2840 4.2840 4.3872 4.3872 4.4569 4.4569 4.5468 4.5468 5.0372 5.0372 5.5929 5.5929 5.8834 5.8834 6.4975 6.4975 7.9825 7.9825 8.2059 8.2059 9.3943 9.3943 10.0521 10.0521 10.6955 10.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1540 ( 8535 PWs) bands (ev): -46.0088 -46.0088 -46.0082 -46.0082 -18.0612 -18.0612 -18.0556 -18.0556 -17.8851 -17.8851 -17.8819 -17.8819 -17.8783 -17.8783 -17.8749 -17.8749 -5.3999 -5.3999 -4.7421 -4.7421 1.5419 1.5419 2.3986 2.3986 2.7850 2.7850 3.0070 3.0070 3.0662 3.0662 3.4128 3.4128 3.6851 3.6851 4.1437 4.1437 4.3119 4.3119 4.3924 4.3924 4.4631 4.4631 4.5507 4.5507 5.0609 5.0609 5.3068 5.3068 5.9603 5.9603 6.4020 6.4020 8.0409 8.0409 8.4704 8.4704 9.5168 9.5168 10.3617 10.3617 10.4917 10.4917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3080 ( 8516 PWs) bands (ev): -46.0088 -46.0088 -46.0082 -46.0082 -18.0611 -18.0611 -18.0556 -18.0556 -17.8851 -17.8851 -17.8818 -17.8818 -17.8782 -17.8782 -17.8750 -17.8750 -5.3435 -5.3435 -4.8136 -4.8136 1.7765 1.7765 2.1272 2.1272 2.8274 2.8274 3.0021 3.0021 3.0751 3.0751 3.4386 3.4386 3.6862 3.6862 4.1495 4.1495 4.3400 4.3400 4.3972 4.3972 4.4720 4.4720 4.5543 4.5543 5.0899 5.0899 5.2195 5.2195 5.7971 5.7971 6.2773 6.2773 8.2336 8.2336 9.0501 9.0501 9.6564 9.6564 9.8206 9.8206 10.4116 10.4116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 8530 PWs) bands (ev): -46.0087 -46.0087 -46.0083 -46.0083 -18.0607 -18.0607 -18.0574 -18.0574 -17.8857 -17.8857 -17.8834 -17.8834 -17.8780 -17.8780 -17.8754 -17.8754 -5.1514 -5.1514 -4.6769 -4.6769 1.5884 1.5884 1.8115 1.8115 2.3997 2.3997 3.0035 3.0035 3.1184 3.1184 3.2777 3.2777 3.8191 3.8191 4.0379 4.0379 4.2119 4.2119 4.2739 4.2739 4.3176 4.3176 4.3624 4.3624 5.1146 5.1146 5.3750 5.3750 5.4438 5.4438 6.2762 6.2762 8.5280 8.5280 8.7810 8.7810 9.7661 9.7661 10.6920 10.6920 11.1792 11.1792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1540 ( 8535 PWs) bands (ev): -46.0087 -46.0087 -46.0083 -46.0083 -18.0607 -18.0607 -18.0574 -18.0574 -17.8857 -17.8857 -17.8834 -17.8834 -17.8779 -17.8779 -17.8754 -17.8754 -5.1186 -5.1186 -4.7097 -4.7097 1.4568 1.4568 1.7058 1.7058 2.6279 2.6279 3.0255 3.0255 3.1179 3.1179 3.2911 3.2911 3.8190 3.8190 4.0341 4.0341 4.2084 4.2084 4.2831 4.2831 4.3135 4.3135 4.3629 4.3629 5.1464 5.1464 5.4751 5.4751 5.6242 5.6242 6.2415 6.2415 7.9434 7.9434 8.7322 8.7322 9.8502 9.8502 10.5622 10.5622 11.1260 11.1260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3080 ( 8524 PWs) bands (ev): -46.0087 -46.0087 -46.0083 -46.0083 -18.0606 -18.0606 -18.0575 -18.0575 -17.8857 -17.8857 -17.8835 -17.8835 -17.8777 -17.8777 -17.8755 -17.8755 -5.0792 -5.0792 -4.7492 -4.7492 1.4343 1.4343 1.5230 1.5230 2.8943 2.8943 3.0004 3.0004 3.0983 3.0983 3.3036 3.3036 3.8190 3.8190 4.0309 4.0309 4.2047 4.2047 4.2886 4.2886 4.3095 4.3095 4.3633 4.3633 5.4650 5.4650 5.4959 5.4959 5.5582 5.5582 6.1880 6.1880 7.8185 7.8185 8.4836 8.4836 9.4791 9.4791 10.4757 10.4757 11.1980 11.1980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 8562 PWs) bands (ev): -46.0085 -46.0085 -46.0085 -46.0085 -18.0594 -18.0594 -18.0594 -18.0594 -17.8852 -17.8852 -17.8852 -17.8852 -17.8767 -17.8767 -17.8767 -17.8767 -4.8349 -4.8349 -4.8349 -4.8349 1.4634 1.4634 1.4634 1.4634 2.7641 2.7641 2.7641 2.7641 3.1839 3.1839 3.1839 3.1839 3.9565 3.9565 3.9565 3.9565 4.1742 4.1742 4.1742 4.1742 4.2569 4.2569 4.2569 4.2569 5.0587 5.0587 5.0587 5.0587 5.9016 5.9016 5.9016 5.9016 8.9675 8.9675 8.9675 8.9675 10.2625 10.2625 10.2625 10.2625 11.0456 11.0456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1540 ( 8522 PWs) bands (ev): -46.0085 -46.0085 -46.0085 -46.0085 -18.0594 -18.0594 -18.0594 -18.0594 -17.8852 -17.8852 -17.8852 -17.8852 -17.8765 -17.8765 -17.8765 -17.8765 -4.8300 -4.8300 -4.8300 -4.8300 1.3077 1.3077 1.3077 1.3077 2.9380 2.9380 2.9380 2.9380 3.1876 3.1876 3.1876 3.1876 3.9557 3.9557 3.9557 3.9557 4.1715 4.1715 4.1715 4.1715 4.2511 4.2511 4.2511 4.2511 5.2640 5.2640 5.2640 5.2640 5.9156 5.9156 5.9156 5.9156 8.3759 8.3759 8.3759 8.3759 9.9572 9.9572 9.9572 9.9572 11.2062 11.2062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3080 ( 8540 PWs) bands (ev): -46.0085 -46.0085 -46.0085 -46.0085 -18.0594 -18.0594 -18.0594 -18.0594 -17.8854 -17.8854 -17.8854 -17.8854 -17.8765 -17.8765 -17.8765 -17.8765 -4.8252 -4.8252 -4.8252 -4.8252 1.1820 1.1820 1.1820 1.1820 3.0678 3.0678 3.0678 3.0678 3.1990 3.1990 3.1990 3.1990 3.9548 3.9548 3.9548 3.9548 4.1687 4.1687 4.1687 4.1687 4.2462 4.2462 4.2462 4.2462 5.5400 5.5400 5.5400 5.5400 5.9428 5.9428 5.9428 5.9428 7.7611 7.7611 7.7611 7.7611 9.9796 9.9796 9.9796 9.9796 11.0047 11.0047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 8541 PWs) bands (ev): -46.0088 -46.0088 -46.0082 -46.0082 -18.0612 -18.0612 -18.0562 -18.0562 -17.8854 -17.8854 -17.8822 -17.8822 -17.8788 -17.8788 -17.8750 -17.8750 -5.3356 -5.3356 -4.6516 -4.6516 1.5261 1.5261 2.4794 2.4794 2.6049 2.6049 2.8264 2.8264 3.0379 3.0379 3.3175 3.3175 3.7155 3.7155 4.1275 4.1275 4.2487 4.2487 4.3151 4.3151 4.3647 4.3647 4.4617 4.4617 4.9024 4.9024 5.5187 5.5187 5.7151 5.7151 5.9012 5.9012 8.7298 8.7298 9.0156 9.0156 9.6931 9.6931 9.9243 9.9243 10.7823 10.7823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1540 ( 8522 PWs) bands (ev): -46.0088 -46.0088 -46.0082 -46.0082 -18.0611 -18.0611 -18.0562 -18.0562 -17.8854 -17.8854 -17.8822 -17.8822 -17.8786 -17.8786 -17.8750 -17.8750 -5.2929 -5.2929 -4.7049 -4.7049 1.6069 1.6069 2.3515 2.3515 2.6317 2.6317 2.8401 2.8401 3.0095 3.0095 3.3611 3.3611 3.7152 3.7152 4.1441 4.1441 4.2658 4.2658 4.3310 4.3310 4.3775 4.3775 4.4675 4.4675 4.9168 4.9168 5.3082 5.3082 5.6466 5.6466 6.0650 6.0650 8.7600 8.7600 9.2039 9.2039 9.8088 9.8088 10.2903 10.2903 10.4048 10.4048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3080 ( 8530 PWs) bands (ev): -46.0088 -46.0088 -46.0082 -46.0082 -18.0610 -18.0610 -18.0563 -18.0563 -17.8855 -17.8855 -17.8821 -17.8821 -17.8786 -17.8786 -17.8751 -17.8751 -5.2411 -5.2411 -4.7673 -4.7673 1.7350 1.7350 2.1679 2.1679 2.6866 2.6866 2.8403 2.8403 2.9750 2.9750 3.3987 3.3987 3.7148 3.7148 4.1538 4.1538 4.2833 4.2833 4.3432 4.3432 4.3904 4.3904 4.4762 4.4762 4.9394 4.9394 5.2886 5.2886 5.5304 5.5304 6.0482 6.0482 9.1308 9.1308 9.3345 9.3345 9.6382 9.6382 9.9951 9.9951 10.7217 10.7218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 8529 PWs) bands (ev): -46.0086 -46.0086 -46.0083 -46.0083 -18.0607 -18.0607 -18.0579 -18.0579 -17.8860 -17.8860 -17.8833 -17.8833 -17.8787 -17.8787 -17.8756 -17.8756 -5.0567 -5.0567 -4.6334 -4.6334 1.5989 1.5989 1.8067 1.8067 2.4344 2.4344 2.9239 2.9239 3.0880 3.0880 3.2591 3.2591 3.8211 3.8211 3.9908 3.9908 4.1658 4.1658 4.1859 4.1859 4.3080 4.3080 4.3790 4.3790 5.0015 5.0015 5.1043 5.1043 5.3589 5.3589 5.6268 5.6268 8.8976 8.8976 9.2115 9.2115 10.0896 10.0896 10.1817 10.1817 10.4979 10.4979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1540 ( 8520 PWs) bands (ev): -46.0086 -46.0086 -46.0083 -46.0083 -18.0607 -18.0607 -18.0579 -18.0579 -17.8860 -17.8860 -17.8833 -17.8833 -17.8786 -17.8786 -17.8755 -17.8755 -5.0268 -5.0268 -4.6623 -4.6623 1.5042 1.5042 1.7407 1.7407 2.5452 2.5452 2.9296 2.9296 3.0618 3.0618 3.3049 3.3049 3.8191 3.8191 4.0029 4.0029 4.1718 4.1718 4.1924 4.1924 4.3099 4.3099 4.3775 4.3775 5.0295 5.0295 5.1049 5.1049 5.4532 5.4532 5.6978 5.6978 8.5666 8.5666 9.3564 9.3564 9.7682 9.7682 10.3717 10.3717 10.5366 10.5366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3080 ( 8510 PWs) bands (ev): -46.0086 -46.0086 -46.0083 -46.0083 -18.0606 -18.0606 -18.0579 -18.0579 -17.8860 -17.8860 -17.8834 -17.8834 -17.8784 -17.8784 -17.8755 -17.8755 -4.9910 -4.9910 -4.6971 -4.6971 1.4523 1.4523 1.6456 1.6456 2.6596 2.6596 2.9469 2.9469 3.0074 3.0074 3.3455 3.3455 3.8171 3.8171 4.0143 4.0143 4.1780 4.1780 4.1970 4.1970 4.3105 4.3105 4.3749 4.3749 5.0689 5.0689 5.1623 5.1623 5.4375 5.4375 5.8421 5.8421 8.3938 8.3938 9.0222 9.0222 9.8089 9.8089 10.3289 10.3289 11.1276 11.1277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 8512 PWs) bands (ev): -46.0085 -46.0085 -46.0085 -46.0085 -18.0596 -18.0596 -18.0595 -18.0595 -17.8861 -17.8861 -17.8843 -17.8843 -17.8780 -17.8780 -17.8761 -17.8761 -4.7659 -4.7659 -4.7658 -4.7658 1.4309 1.4309 1.4760 1.4760 2.7847 2.7847 2.8735 2.8735 3.1380 3.1380 3.1503 3.1503 3.8932 3.8932 3.9231 3.9231 4.1338 4.1338 4.1434 4.1434 4.2754 4.2754 4.3050 4.3050 4.9688 4.9688 4.9953 4.9953 5.3695 5.3695 5.3717 5.3717 9.1130 9.1130 9.2103 9.2103 9.8552 9.8552 9.8826 9.8826 10.6725 10.6725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1540 ( 8528 PWs) bands (ev): -46.0085 -46.0085 -46.0085 -46.0085 -18.0597 -18.0597 -18.0595 -18.0595 -17.8862 -17.8862 -17.8844 -17.8844 -17.8780 -17.8780 -17.8760 -17.8760 -4.7616 -4.7616 -4.7615 -4.7615 1.3295 1.3295 1.3747 1.3747 2.8063 2.8063 2.9498 2.9498 3.1536 3.1536 3.2172 3.2172 3.8992 3.8992 3.9174 3.9174 4.1312 4.1312 4.1446 4.1446 4.2752 4.2752 4.3036 4.3036 5.0421 5.0421 5.0919 5.0919 5.4353 5.4353 5.4587 5.4587 8.6485 8.6485 8.7029 8.7029 10.0966 10.0966 10.1079 10.1079 11.0770 11.0770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3080 ( 8532 PWs) bands (ev): -46.0085 -46.0085 -46.0085 -46.0085 -18.0597 -18.0597 -18.0596 -18.0596 -17.8863 -17.8863 -17.8844 -17.8844 -17.8780 -17.8780 -17.8760 -17.8760 -4.7573 -4.7573 -4.7572 -4.7572 1.2400 1.2400 1.2849 1.2849 2.8220 2.8220 3.0105 3.0105 3.1701 3.1701 3.2743 3.2743 3.9055 3.9055 3.9120 3.9120 4.1286 4.1286 4.1458 4.1458 4.2752 4.2752 4.3025 4.3025 5.1024 5.1024 5.1743 5.1743 5.5310 5.5310 5.5771 5.5771 8.4011 8.4011 8.4463 8.4463 9.8789 9.8789 9.9189 9.9189 11.0455 11.0456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 8523 PWs) bands (ev): -46.0085 -46.0085 -46.0083 -46.0083 -18.0606 -18.0606 -18.0590 -18.0590 -17.8865 -17.8865 -17.8839 -17.8839 -17.8790 -17.8790 -17.8761 -17.8761 -4.8275 -4.8275 -4.5663 -4.5663 1.4382 1.4382 1.5512 1.5512 2.6363 2.6363 2.9319 2.9319 3.0527 3.0527 3.3379 3.3379 3.8512 3.8512 3.9125 3.9125 3.9977 3.9977 4.0894 4.0894 4.2737 4.2737 4.3650 4.3650 4.8627 4.8627 4.9041 4.9041 5.0739 5.0739 5.1452 5.1452 8.3601 8.3601 8.4031 8.4031 9.3712 9.3712 9.6491 9.6491 12.1514 12.1514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1540 ( 8519 PWs) bands (ev): -46.0085 -46.0085 -46.0083 -46.0083 -18.0606 -18.0606 -18.0590 -18.0590 -17.8865 -17.8865 -17.8839 -17.8839 -17.8789 -17.8789 -17.8761 -17.8761 -4.8072 -4.8072 -4.5825 -4.5825 1.4079 1.4079 1.5920 1.5920 2.4559 2.4559 2.9391 2.9391 3.0791 3.0791 3.3543 3.3543 3.8459 3.8459 3.9347 3.9347 4.0038 4.0038 4.0991 4.0991 4.2727 4.2727 4.3654 4.3654 4.7881 4.7881 4.9161 4.9161 5.0761 5.0761 5.2931 5.2931 8.3794 8.3794 8.9159 8.9159 9.4600 9.4600 10.1227 10.1227 10.7635 10.7635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3080 ( 8532 PWs) bands (ev): -46.0085 -46.0085 -46.0083 -46.0083 -18.0606 -18.0606 -18.0590 -18.0590 -17.8865 -17.8865 -17.8840 -17.8840 -17.8789 -17.8789 -17.8762 -17.8762 -4.7832 -4.7832 -4.6025 -4.6025 1.3740 1.3740 1.6422 1.6422 2.3442 2.3442 2.8700 2.8700 3.0916 3.0916 3.3821 3.3821 3.8420 3.8420 3.9534 3.9534 4.0112 4.0112 4.1061 4.1061 4.2716 4.2716 4.3658 4.3658 4.7251 4.7251 4.9251 4.9251 5.1034 5.1034 5.4314 5.4314 8.6530 8.6530 9.1455 9.1455 10.0094 10.0094 10.2122 10.2122 10.5934 10.5935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 8508 PWs) bands (ev): -46.0084 -46.0084 -46.0084 -46.0084 -18.0601 -18.0601 -18.0599 -18.0599 -17.8865 -17.8865 -17.8847 -17.8847 -17.8786 -17.8786 -17.8766 -17.8766 -4.6170 -4.6170 -4.6169 -4.6169 1.2769 1.2769 1.3208 1.3208 2.8597 2.8597 2.9951 2.9951 3.2176 3.2176 3.2827 3.2827 3.8641 3.8641 3.8832 3.8832 3.9686 3.9686 4.0407 4.0407 4.2996 4.2996 4.3549 4.3549 4.6810 4.6810 4.7100 4.7100 4.9934 4.9934 5.0296 5.0296 8.1998 8.1998 8.2118 8.2118 8.9792 8.9792 8.9856 8.9856 12.7232 12.7236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1540 ( 8546 PWs) bands (ev): -46.0084 -46.0084 -46.0084 -46.0084 -18.0602 -18.0602 -18.0600 -18.0600 -17.8866 -17.8866 -17.8847 -17.8847 -17.8787 -17.8787 -17.8767 -17.8767 -4.6140 -4.6140 -4.6139 -4.6139 1.2835 1.2835 1.3381 1.3381 2.7074 2.7074 2.8814 2.8814 3.2410 3.2410 3.3389 3.3389 3.8653 3.8653 3.8691 3.8691 3.9755 3.9755 4.0491 4.0491 4.2986 4.2986 4.3525 4.3525 4.6587 4.6587 4.6812 4.6812 5.0572 5.0572 5.0844 5.0844 8.3919 8.3919 8.3953 8.3953 9.6035 9.6035 9.6232 9.6232 11.2527 11.2531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3080 ( 8520 PWs) bands (ev): -46.0084 -46.0084 -46.0084 -46.0084 -18.0601 -18.0601 -18.0600 -18.0600 -17.8865 -17.8865 -17.8847 -17.8847 -17.8787 -17.8787 -17.8766 -17.8766 -4.6110 -4.6110 -4.6108 -4.6108 1.2896 1.2896 1.3561 1.3561 2.5892 2.5892 2.7972 2.7972 3.2398 3.2398 3.3641 3.3641 3.8572 3.8572 3.8660 3.8660 3.9826 3.9826 4.0583 4.0583 4.2976 4.2976 4.3508 4.3508 4.6407 4.6407 4.6576 4.6576 5.0972 5.0972 5.1175 5.1175 9.2053 9.2053 9.2682 9.2682 9.4364 9.4364 9.5187 9.5187 10.8681 10.8682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8520 PWs) bands (ev): -46.0084 -46.0084 -46.0084 -46.0084 -18.0603 -18.0603 -18.0603 -18.0603 -17.8860 -17.8860 -17.8860 -17.8860 -17.8777 -17.8777 -17.8777 -17.8777 -4.5362 -4.5362 -4.5362 -4.5362 1.1504 1.1504 1.1504 1.1504 2.9760 2.9760 2.9760 2.9760 3.4424 3.4424 3.4424 3.4424 3.8414 3.8414 3.8414 3.8414 4.0013 4.0013 4.0013 4.0013 4.3415 4.3415 4.3415 4.3415 4.4691 4.4691 4.4691 4.4691 4.8888 4.8888 4.8888 4.8888 8.0559 8.0559 8.0559 8.0559 8.3427 8.3427 8.3427 8.3427 13.6944 13.6944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1540 ( 8532 PWs) bands (ev): -46.0084 -46.0084 -46.0084 -46.0084 -18.0603 -18.0603 -18.0603 -18.0603 -17.8859 -17.8859 -17.8859 -17.8859 -17.8778 -17.8778 -17.8778 -17.8778 -4.5339 -4.5339 -4.5339 -4.5339 1.1974 1.1974 1.1974 1.1974 2.8618 2.8618 2.8618 2.8618 3.3939 3.3939 3.3939 3.3939 3.8484 3.8484 3.8484 3.8484 3.9745 3.9745 3.9745 3.9745 4.3312 4.3312 4.3312 4.3312 4.4256 4.4256 4.4256 4.4256 4.9129 4.9129 4.9129 4.9129 8.6153 8.6153 8.6153 8.6153 8.8049 8.8049 8.8049 8.8049 12.0216 12.0216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3080 ( 8520 PWs) bands (ev): -46.0084 -46.0084 -46.0084 -46.0084 -18.0603 -18.0603 -18.0603 -18.0603 -17.8859 -17.8859 -17.8859 -17.8859 -17.8778 -17.8778 -17.8778 -17.8778 -4.5316 -4.5316 -4.5316 -4.5316 1.2499 1.2499 1.2499 1.2499 2.7434 2.7434 2.7434 2.7434 3.3476 3.3476 3.3476 3.3476 3.8487 3.8487 3.8487 3.8487 3.9570 3.9570 3.9570 3.9570 4.3161 4.3161 4.3161 4.3161 4.4012 4.4012 4.4012 4.4012 4.9288 4.9288 4.9288 4.9288 9.5604 9.5604 9.5604 9.5604 9.9774 9.9774 9.9776 9.9776 10.1861 10.1861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8947 ev ! total energy = -497.42150820 Ry Harris-Foulkes estimate = -497.42150820 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.11733332 Ry hartree contribution = 192.44994214 Ry xc contribution = -152.31074294 Ry ewald contribution = -232.44337409 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaCuTe.save init_run : 1.98s CPU 2.17s WALL ( 1 calls) electrons : 50.70s CPU 51.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.61s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.92s CPU 43.90s WALL ( 9 calls) sum_band : 6.94s CPU 7.02s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.82s CPU 0.86s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.22s WALL ( 570 calls) cegterg : 40.07s CPU 40.55s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.23s WALL ( 270 calls) addusdens : 0.64s CPU 0.66s WALL ( 9 calls) Called by *egterg: h_psi : 26.02s CPU 26.37s WALL ( 1168 calls) s_psi : 1.80s CPU 1.91s WALL ( 1168 calls) g_psi : 0.09s CPU 0.09s WALL ( 868 calls) cdiaghg : 7.89s CPU 7.99s WALL ( 1108 calls) cegterg:over : 1.84s CPU 1.84s WALL ( 868 calls) cegterg:upda : 1.61s CPU 1.58s WALL ( 868 calls) cegterg:last : 0.44s CPU 0.52s WALL ( 270 calls) cdiaghg:chol : 0.43s CPU 0.47s WALL ( 1108 calls) cdiaghg:inve : 0.33s CPU 0.30s WALL ( 1108 calls) cdiaghg:para : 0.47s CPU 0.49s WALL ( 2216 calls) Called by h_psi: h_psi:vloc : 21.86s CPU 22.18s WALL ( 1168 calls) h_psi:vnl : 4.04s CPU 4.04s WALL ( 1168 calls) add_vuspsi : 2.03s CPU 2.09s WALL ( 1168 calls) General routines calbec : 2.66s CPU 2.62s WALL ( 1438 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 24.13s CPU 24.60s WALL ( 220832 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 7.99s CPU 8.57s WALL ( 221177 calls) PWSCF : 0m57.25s CPU 1m 0.56s WALL This run was terminated on: 17:54:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=