Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 34 10 1052 773 123 Max 42 35 11 1057 785 126 Sum 1495 1225 361 37917 27989 4477 bravais-lattice index = 14 lattice parameter (alat) = 9.8080 a.u. unit-cell volume = 667.1519 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.807987 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 37917 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27989 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 200, 32) NL pseudopotentials 0.16 Mb ( 100, 103) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1053) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 200, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 103, 2, 32) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.98295, renormalised to 24.00000 Starting wfc are 26 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.7 total cpu time spent up to now is 7.9 secs total energy = -132.54351011 Ry Harris-Foulkes estimate = -132.59039959 Ry estimated scf accuracy < 0.08980769 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 3.2 total cpu time spent up to now is 10.3 secs total energy = -132.56491869 Ry Harris-Foulkes estimate = -132.57767494 Ry estimated scf accuracy < 0.02457858 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.1 total cpu time spent up to now is 12.5 secs total energy = -132.57086732 Ry Harris-Foulkes estimate = -132.57052485 Ry estimated scf accuracy < 0.00068796 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 5.1 total cpu time spent up to now is 15.4 secs total energy = -132.57098361 Ry Harris-Foulkes estimate = -132.57098398 Ry estimated scf accuracy < 0.00000972 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 17.9 secs total energy = -132.57098737 Ry Harris-Foulkes estimate = -132.57098937 Ry estimated scf accuracy < 0.00000303 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs total energy = -132.57098819 Ry Harris-Foulkes estimate = -132.57098820 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 3.3 total cpu time spent up to now is 22.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -22.2784 -22.2784 -10.0419 -10.0419 -9.5342 -9.5342 -8.8829 -8.8829 -6.8569 -6.8569 -6.8569 -6.8569 0.9292 0.9292 1.0174 1.0174 1.0174 1.0174 2.4571 2.4571 2.6271 2.6271 2.6271 2.6271 8.2631 8.2631 8.6608 8.6608 8.6608 8.6608 11.7179 11.7180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3545 PWs) bands (ev): -22.2755 -22.2755 -10.0936 -10.0936 -9.5850 -9.5850 -8.8348 -8.8348 -6.8681 -6.8681 -6.8118 -6.8118 1.0485 1.0485 1.1197 1.1197 1.2122 1.2122 2.2876 2.2876 2.4537 2.4537 2.5278 2.5278 8.7702 8.7702 8.8300 8.8300 8.8386 8.8386 10.9236 10.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3500 PWs) bands (ev): -22.2697 -22.2697 -10.1529 -10.1529 -9.7288 -9.7288 -8.7485 -8.7485 -6.8903 -6.8903 -6.7027 -6.7027 1.2816 1.2816 1.3513 1.3513 1.6393 1.6393 1.9097 1.9097 2.2002 2.2002 2.3204 2.3204 9.0902 9.0903 9.1319 9.1319 9.4652 9.4652 10.8579 10.8580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3498 PWs) bands (ev): -22.2667 -22.2667 -10.1593 -10.1593 -9.8207 -9.8207 -8.7120 -8.7120 -6.9012 -6.9012 -6.6393 -6.6393 1.4246 1.4246 1.4931 1.4931 1.7103 1.7103 1.8865 1.8865 2.0551 2.0551 2.1994 2.1994 9.1708 9.1708 9.2204 9.2205 9.8335 9.8335 10.3971 10.3971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3545 PWs) bands (ev): -22.2755 -22.2755 -10.0936 -10.0936 -9.5850 -9.5850 -8.8348 -8.8348 -6.8681 -6.8681 -6.8118 -6.8118 1.0485 1.0485 1.1197 1.1197 1.2122 1.2122 2.2876 2.2876 2.4537 2.4537 2.5278 2.5278 8.7702 8.7702 8.8300 8.8300 8.8386 8.8386 10.9236 10.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3543 PWs) bands (ev): -22.2745 -22.2745 -10.1173 -10.1173 -9.5880 -9.5880 -8.8251 -8.8251 -6.8843 -6.8843 -6.7857 -6.7857 1.0690 1.0690 1.1136 1.1136 1.3559 1.3559 1.9827 1.9827 2.5327 2.5327 2.6344 2.6344 8.7488 8.7488 8.8949 8.8949 8.9925 8.9925 11.0143 11.0149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3516 PWs) bands (ev): -22.2697 -22.2697 -10.1723 -10.1723 -9.7009 -9.7009 -8.7509 -8.7509 -6.8919 -6.8919 -6.7098 -6.7098 1.2474 1.2474 1.2862 1.2862 1.5505 1.5505 1.7927 1.7927 2.4072 2.4072 2.5123 2.5123 8.8612 8.8612 9.1983 9.1983 9.5654 9.5654 10.6308 10.6308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3521 PWs) bands (ev): -22.2658 -22.2658 -10.1528 -10.1528 -9.8668 -9.8668 -8.6844 -8.6844 -6.8754 -6.8754 -6.6587 -6.6587 1.2952 1.2952 1.4411 1.4411 1.4987 1.4987 2.1457 2.1457 2.1791 2.1791 2.3473 2.3473 8.8959 8.8959 9.3580 9.3580 9.7781 9.7781 10.3343 10.3343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3521 PWs) bands (ev): -22.2667 -22.2667 -10.1422 -10.1422 -9.8505 -9.8505 -8.6918 -8.6918 -6.8620 -6.8620 -6.6886 -6.6886 1.2428 1.2428 1.5361 1.5361 1.5786 1.5786 1.9826 1.9826 2.0174 2.0174 2.4968 2.4968 8.8871 8.8871 9.2977 9.2977 9.7435 9.7435 10.3894 10.3894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3513 PWs) bands (ev): -22.2716 -22.2716 -10.1386 -10.1386 -9.6794 -9.6794 -8.7697 -8.7697 -6.8674 -6.8674 -6.7609 -6.7609 1.1358 1.1358 1.2909 1.2909 1.5550 1.5550 1.9110 1.9110 2.2115 2.2115 2.6011 2.6011 8.9333 8.9333 9.0531 9.0531 9.3065 9.3065 10.6986 10.6986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3500 PWs) bands (ev): -22.2697 -22.2697 -10.1529 -10.1529 -9.7288 -9.7288 -8.7485 -8.7485 -6.8903 -6.8903 -6.7027 -6.7027 1.2816 1.2816 1.3513 1.3513 1.6393 1.6393 1.9097 1.9097 2.2002 2.2002 2.3204 2.3204 9.0902 9.0902 9.1319 9.1319 9.4652 9.4652 10.8580 10.8580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3516 PWs) bands (ev): -22.2697 -22.2697 -10.1723 -10.1723 -9.7009 -9.7009 -8.7509 -8.7509 -6.8919 -6.8919 -6.7098 -6.7098 1.2474 1.2474 1.2862 1.2862 1.5505 1.5505 1.7927 1.7927 2.4072 2.4072 2.5123 2.5123 8.8612 8.8612 9.1983 9.1983 9.5654 9.5654 10.6308 10.6308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3519 PWs) bands (ev): -22.2667 -22.2667 -10.2438 -10.2438 -9.6916 -9.6916 -8.7404 -8.7404 -6.9381 -6.9381 -6.6255 -6.6255 1.0776 1.0776 1.3679 1.3679 1.3737 1.3737 2.1975 2.1975 2.4620 2.4620 2.5595 2.5595 8.5630 8.5630 9.5236 9.5236 10.1217 10.1217 10.3368 10.3368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3497 PWs) bands (ev): -22.2638 -22.2638 -10.2370 -10.2370 -9.8119 -9.8119 -8.6842 -8.6842 -6.9181 -6.9181 -6.5958 -6.5958 0.8744 0.8744 1.4795 1.4795 1.5498 1.5498 2.3107 2.3107 2.4369 2.4369 2.5486 2.5486 8.5259 8.5259 9.6014 9.6014 9.7916 9.7916 10.1518 10.1518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3498 PWs) bands (ev): -22.2638 -22.2638 -10.1217 -10.1217 -9.9682 -9.9682 -8.6463 -8.6463 -6.8478 -6.8478 -6.6611 -6.6611 1.0074 1.0074 1.4332 1.4332 1.7334 1.7334 1.9803 1.9803 2.3641 2.3641 2.5899 2.5899 8.6585 8.6585 9.5945 9.5945 9.7200 9.7200 10.0376 10.0376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3521 PWs) bands (ev): -22.2667 -22.2667 -10.1422 -10.1422 -9.8505 -9.8505 -8.6918 -8.6918 -6.8620 -6.8620 -6.6886 -6.6886 1.2428 1.2428 1.5361 1.5361 1.5786 1.5786 1.9826 1.9826 2.0174 2.0174 2.4968 2.4968 8.8871 8.8871 9.2977 9.2977 9.7435 9.7435 10.3894 10.3894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3498 PWs) bands (ev): -22.2667 -22.2667 -10.1593 -10.1593 -9.8207 -9.8207 -8.7120 -8.7120 -6.9012 -6.9012 -6.6393 -6.6393 1.4246 1.4246 1.4931 1.4931 1.7103 1.7103 1.8865 1.8865 2.0551 2.0551 2.1994 2.1994 9.1708 9.1708 9.2205 9.2205 9.8335 9.8335 10.3971 10.3971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3521 PWs) bands (ev): -22.2658 -22.2658 -10.1528 -10.1528 -9.8668 -9.8668 -8.6844 -8.6844 -6.8754 -6.8754 -6.6587 -6.6587 1.2952 1.2952 1.4411 1.4411 1.4987 1.4987 2.1457 2.1457 2.1791 2.1791 2.3473 2.3473 8.8959 8.8959 9.3580 9.3580 9.7781 9.7781 10.3343 10.3343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3497 PWs) bands (ev): -22.2638 -22.2638 -10.2370 -10.2370 -9.8119 -9.8119 -8.6842 -8.6842 -6.9181 -6.9181 -6.5958 -6.5958 0.8744 0.8744 1.4795 1.4795 1.5498 1.5498 2.3107 2.3107 2.4369 2.4369 2.5486 2.5486 8.5259 8.5259 9.6014 9.6014 9.7916 9.7916 10.1518 10.1518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3490 PWs) bands (ev): -22.2628 -22.2628 -10.2987 -10.2987 -9.7415 -9.7415 -8.7093 -8.7093 -6.9646 -6.9646 -6.5363 -6.5363 0.6901 0.6901 1.5560 1.5560 1.5951 1.5951 2.3560 2.3560 2.4372 2.4372 2.7222 2.7222 8.3180 8.3180 9.3660 9.3660 10.0518 10.0518 10.4886 10.4886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3516 PWs) bands (ev): -22.2697 -22.2697 -10.1723 -10.1723 -9.7009 -9.7009 -8.7509 -8.7509 -6.8919 -6.8919 -6.7098 -6.7098 1.2474 1.2474 1.2862 1.2862 1.5505 1.5505 1.7927 1.7927 2.4072 2.4072 2.5123 2.5123 8.8612 8.8612 9.1983 9.1983 9.5654 9.5654 10.6308 10.6308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3513 PWs) bands (ev): -22.2716 -22.2716 -10.1386 -10.1386 -9.6794 -9.6794 -8.7697 -8.7697 -6.8674 -6.8674 -6.7609 -6.7609 1.1358 1.1358 1.2909 1.2909 1.5550 1.5550 1.9110 1.9110 2.2115 2.2115 2.6011 2.6011 8.9333 8.9333 9.0531 9.0531 9.3065 9.3065 10.6986 10.6986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3503 PWs) bands (ev): -22.2658 -22.2658 -10.1787 -10.1787 -9.8339 -9.8339 -8.6857 -8.6857 -6.8756 -6.8756 -6.6666 -6.6666 1.1928 1.1928 1.2831 1.2831 1.5718 1.5718 2.1706 2.1706 2.2302 2.2302 2.5478 2.5478 8.7514 8.7514 9.4002 9.4002 9.8820 9.8820 10.0745 10.0745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3518 PWs) bands (ev): -22.2638 -22.2638 -10.1226 -10.1226 -9.9671 -9.9671 -8.6468 -8.6468 -6.8460 -6.8460 -6.6626 -6.6626 1.0716 1.0716 1.2933 1.2933 1.8006 1.8006 1.9904 1.9904 2.4632 2.4632 2.4877 2.4877 8.7615 8.7615 9.4825 9.4825 9.7570 9.7570 9.9448 9.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3521 PWs) bands (ev): -22.2658 -22.2658 -10.1528 -10.1528 -9.8668 -9.8668 -8.6844 -8.6844 -6.8754 -6.8754 -6.6587 -6.6587 1.2952 1.2952 1.4411 1.4411 1.4987 1.4987 2.1457 2.1457 2.1791 2.1791 2.3473 2.3473 8.8959 8.8959 9.3580 9.3580 9.7781 9.7781 10.3343 10.3343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3521 PWs) bands (ev): -22.2667 -22.2667 -10.1422 -10.1422 -9.8505 -9.8505 -8.6918 -8.6918 -6.8620 -6.8620 -6.6886 -6.6886 1.2428 1.2428 1.5361 1.5361 1.5786 1.5786 1.9826 1.9826 2.0174 2.0174 2.4968 2.4968 8.8871 8.8871 9.2977 9.2977 9.7435 9.7435 10.3894 10.3894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3503 PWs) bands (ev): -22.2658 -22.2658 -10.1787 -10.1787 -9.8339 -9.8339 -8.6857 -8.6857 -6.8756 -6.8756 -6.6666 -6.6666 1.1928 1.1928 1.2831 1.2831 1.5718 1.5718 2.1706 2.1706 2.2302 2.2302 2.5478 2.5478 8.7514 8.7514 9.4002 9.4002 9.8820 9.8820 10.0745 10.0745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3497 PWs) bands (ev): -22.2638 -22.2638 -10.2370 -10.2370 -9.8119 -9.8119 -8.6842 -8.6842 -6.9181 -6.9181 -6.5958 -6.5958 0.8744 0.8744 1.4795 1.4795 1.5498 1.5498 2.3107 2.3107 2.4369 2.4369 2.5486 2.5486 8.5259 8.5259 9.6014 9.6014 9.7916 9.7916 10.1518 10.1518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3506 PWs) bands (ev): -22.2628 -22.2628 -10.1983 -10.1983 -9.9010 -9.9010 -8.6529 -8.6529 -6.8860 -6.8860 -6.6106 -6.6106 0.8509 0.8509 1.3787 1.3787 1.7528 1.7528 2.1586 2.1586 2.4483 2.4483 2.6688 2.6688 8.6096 8.6096 9.4796 9.4796 9.7684 9.7684 9.9426 9.9426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3518 PWs) bands (ev): -22.2638 -22.2638 -10.1226 -10.1226 -9.9671 -9.9671 -8.6468 -8.6468 -6.8460 -6.8460 -6.6626 -6.6626 1.0716 1.0716 1.2933 1.2933 1.8006 1.8006 1.9904 1.9904 2.4632 2.4632 2.4877 2.4877 8.7615 8.7615 9.4825 9.4825 9.7570 9.7570 9.9448 9.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3498 PWs) bands (ev): -22.2638 -22.2638 -10.1217 -10.1217 -9.9682 -9.9682 -8.6463 -8.6463 -6.8478 -6.8478 -6.6611 -6.6611 1.0074 1.0074 1.4332 1.4332 1.7334 1.7334 1.9803 1.9803 2.3641 2.3641 2.5899 2.5899 8.6585 8.6585 9.5945 9.5945 9.7200 9.7200 10.0376 10.0376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3518 PWs) bands (ev): -22.2638 -22.2638 -10.1226 -10.1226 -9.9671 -9.9671 -8.6468 -8.6468 -6.8460 -6.8460 -6.6626 -6.6626 1.0716 1.0716 1.2933 1.2933 1.8006 1.8006 1.9904 1.9904 2.4632 2.4632 2.4877 2.4877 8.7615 8.7615 9.4825 9.4825 9.7570 9.7571 9.9448 9.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2325 ev ! total energy = -132.57098822 Ry Harris-Foulkes estimate = -132.57098822 Ry estimated scf accuracy < 7.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -21.32357964 Ry hartree contribution = 20.21008037 Ry xc contribution = -42.12180128 Ry ewald contribution = -89.33568767 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BaCl2.save init_run : 0.75s CPU 0.82s WALL ( 1 calls) electrons : 19.34s CPU 19.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 15.92s CPU 16.18s WALL ( 8 calls) sum_band : 2.98s CPU 3.01s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.42s CPU 0.44s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 544 calls) cegterg : 15.14s CPU 15.32s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.78s WALL ( 256 calls) addusdens : 0.21s CPU 0.22s WALL ( 8 calls) Called by *egterg: h_psi : 10.56s CPU 10.85s WALL ( 1242 calls) s_psi : 0.37s CPU 0.40s WALL ( 1242 calls) g_psi : 0.00s CPU 0.02s WALL ( 954 calls) cdiaghg : 3.65s CPU 3.67s WALL ( 1178 calls) cegterg:over : 0.32s CPU 0.29s WALL ( 954 calls) cegterg:upda : 0.28s CPU 0.24s WALL ( 954 calls) cegterg:last : 0.07s CPU 0.10s WALL ( 256 calls) cdiaghg:chol : 0.20s CPU 0.21s WALL ( 1178 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1178 calls) cdiaghg:para : 0.29s CPU 0.23s WALL ( 2356 calls) Called by h_psi: h_psi:vloc : 9.68s CPU 9.90s WALL ( 1242 calls) h_psi:vnl : 0.87s CPU 0.94s WALL ( 1242 calls) add_vuspsi : 0.41s CPU 0.50s WALL ( 1242 calls) General routines calbec : 0.60s CPU 0.57s WALL ( 1498 calls) fft : 0.08s CPU 0.05s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 10.88s CPU 11.05s WALL ( 109028 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.52s CPU 3.58s WALL ( 109334 calls) PWSCF : 22.74s CPU 24.04s WALL This run was terminated on: 13:55:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=