Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:30: 7 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 Ga.rel-pbe-dnl-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 11 3 1922 1203 185 Max 17 12 4 1949 1230 198 Sum 1099 805 241 139409 87681 13757 bravais-lattice index = 14 lattice parameter (alat) = 8.1296 a.u. unit-cell volume = 2224.5332 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 8.129601 celldm(2)= 1.000000 celldm(3)= 4.780800 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 4.780800 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.209170 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 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 =( 0.0000000 ) ( 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 ) ( 2.3903998 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 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 ) ( 2.3903998 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3903998 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3903998 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3903998 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3903998 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3903998 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3903998 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3903998 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.3903998 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3903998 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.3903998 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0697233), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0697233), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0697233), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0697233), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0697233), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0697233), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0697233), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 139409 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 87681 G-vectors FFT dimensions: ( 36, 36, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 360, 130) NL pseudopotentials 0.91 Mb ( 180, 332) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1935) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 360, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.32 Mb ( 332, 2, 130) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 107.91819, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 55.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 8.0 total cpu time spent up to now is 33.6 secs total energy = -982.79356429 Ry Harris-Foulkes estimate = -982.87084924 Ry estimated scf accuracy < 0.15756804 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 5.6 total cpu time spent up to now is 48.1 secs total energy = -982.72020744 Ry Harris-Foulkes estimate = -982.90563940 Ry estimated scf accuracy < 0.52082113 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 5.4 total cpu time spent up to now is 62.2 secs total energy = -982.79332411 Ry Harris-Foulkes estimate = -982.88990036 Ry estimated scf accuracy < 0.45466108 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 3.9 total cpu time spent up to now is 72.4 secs total energy = -982.83991180 Ry Harris-Foulkes estimate = -982.84136037 Ry estimated scf accuracy < 0.00504965 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 6.1 total cpu time spent up to now is 84.8 secs total energy = -982.84080935 Ry Harris-Foulkes estimate = -982.84084783 Ry estimated scf accuracy < 0.00009516 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-08, avg # of iterations = 3.1 total cpu time spent up to now is 96.3 secs total energy = -982.84084640 Ry Harris-Foulkes estimate = -982.84084753 Ry estimated scf accuracy < 0.00000861 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-09, avg # of iterations = 2.9 total cpu time spent up to now is 106.8 secs total energy = -982.84084845 Ry Harris-Foulkes estimate = -982.84084878 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-10, avg # of iterations = 2.6 total cpu time spent up to now is 116.5 secs total energy = -982.84084866 Ry Harris-Foulkes estimate = -982.84084866 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 4.4 total cpu time spent up to now is 134.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10997 PWs) bands (ev): -19.4283 -19.4283 -19.4282 -19.4282 -19.3064 -19.3064 -19.3063 -19.3063 -6.5343 -6.5343 -6.5338 -6.5338 -6.5330 -6.5330 -6.5324 -6.5324 -6.5056 -6.5056 -6.5047 -6.5047 -6.5035 -6.5035 -6.5028 -6.5028 -6.1385 -6.1385 -6.1333 -6.1333 -6.0966 -6.0966 -6.0936 -6.0936 -6.0887 -6.0887 -6.0684 -6.0684 -6.0641 -6.0641 -6.0511 -6.0511 -6.0399 -6.0399 -6.0389 -6.0389 -6.0374 -6.0374 -6.0366 -6.0366 -5.9777 -5.9777 -5.9693 -5.9693 -5.9265 -5.9265 -5.9103 -5.9103 -4.3033 -4.3033 -4.1934 -4.1934 -4.1701 -4.1701 -4.0193 -4.0193 -3.8040 -3.8040 -3.8036 -3.8036 -3.7044 -3.7044 -3.7040 -3.7040 -1.7460 -1.7460 -1.3899 -1.3899 -1.2226 -1.2226 -0.8695 -0.8695 4.8086 4.8086 5.5513 5.5513 5.6143 5.6143 6.7297 6.7297 7.4999 7.4999 7.6209 7.6209 7.6235 7.6235 7.7320 7.7320 7.7560 7.7560 7.8713 7.8713 7.8983 7.8983 7.9784 7.9784 8.0600 8.0600 8.1178 8.1178 8.1756 8.1756 8.3265 8.3265 8.3370 8.3370 9.4109 9.4109 9.6951 9.6951 10.1734 10.1734 10.2469 10.2469 10.4740 10.4740 10.5070 10.5070 10.6998 10.6998 10.7575 10.9473 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 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 0.0697 ( 10990 PWs) bands (ev): -19.4283 -19.4283 -19.4282 -19.4282 -19.3064 -19.3064 -19.3063 -19.3063 -6.5342 -6.5342 -6.5339 -6.5339 -6.5328 -6.5328 -6.5325 -6.5325 -6.5054 -6.5054 -6.5051 -6.5051 -6.5033 -6.5033 -6.5029 -6.5029 -6.1371 -6.1371 -6.1345 -6.1345 -6.0961 -6.0961 -6.0949 -6.0949 -6.0849 -6.0849 -6.0765 -6.0765 -6.0577 -6.0577 -6.0527 -6.0527 -6.0396 -6.0396 -6.0392 -6.0392 -6.0371 -6.0371 -6.0367 -6.0367 -5.9761 -5.9761 -5.9720 -5.9720 -5.9218 -5.9218 -5.9138 -5.9138 -4.2889 -4.2889 -4.2472 -4.2472 -4.1064 -4.1064 -4.0442 -4.0442 -3.8039 -3.8039 -3.8037 -3.8037 -3.7043 -3.7043 -3.7041 -3.7041 -1.6879 -1.6879 -1.5353 -1.5353 -1.0778 -1.0778 -0.9267 -0.9267 4.9052 4.9052 5.1774 5.1774 6.0589 6.0589 6.5098 6.5098 7.5199 7.5199 7.5744 7.5744 7.6424 7.6424 7.7013 7.7013 7.7912 7.7912 7.8672 7.8672 7.9388 7.9388 8.0246 8.0246 8.0561 8.0561 8.1319 8.1319 8.1519 8.1519 8.2025 8.2025 8.6019 8.6019 9.0283 9.0283 10.0731 10.0731 10.2161 10.2161 10.2961 10.2961 10.3718 10.3718 10.4238 10.4238 10.5201 10.5201 10.8309 10.8312 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 10989 PWs) bands (ev): -19.4166 -19.4166 -19.4166 -19.4166 -19.2942 -19.2942 -19.2942 -19.2942 -6.5342 -6.5342 -6.5339 -6.5339 -6.5332 -6.5332 -6.5329 -6.5329 -6.5040 -6.5040 -6.5038 -6.5038 -6.5007 -6.5007 -6.5007 -6.5007 -6.1468 -6.1468 -6.1435 -6.1435 -6.0998 -6.0998 -6.0944 -6.0944 -6.0884 -6.0884 -6.0753 -6.0753 -6.0672 -6.0672 -6.0606 -6.0606 -6.0454 -6.0454 -6.0443 -6.0443 -6.0423 -6.0423 -6.0394 -6.0394 -5.9788 -5.9788 -5.9679 -5.9679 -5.9341 -5.9341 -5.9218 -5.9218 -4.2889 -4.2889 -4.1999 -4.1999 -4.1733 -4.1733 -4.0591 -4.0591 -3.9046 -3.9046 -3.9028 -3.9028 -3.8163 -3.8163 -3.8158 -3.8158 -1.4057 -1.4057 -1.1429 -1.1429 -1.0267 -1.0267 -0.7707 -0.7707 4.9894 4.9894 5.0864 5.0864 5.2441 5.2441 5.3844 5.3844 5.6606 5.6606 6.0413 6.0413 6.2335 6.2335 6.9478 6.9478 7.2250 7.2250 7.2592 7.2592 7.3197 7.3197 7.3536 7.3536 8.5672 8.5672 8.9724 8.9724 9.1734 9.1734 9.3716 9.3716 9.6161 9.6161 9.7240 9.7240 10.2086 10.2086 10.2299 10.2299 10.3464 10.3464 10.4048 10.4048 10.9981 10.9981 11.0503 11.0503 11.0639 11.0639 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 0.0017 0.0017 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 0.1925 0.0697 ( 11005 PWs) bands (ev): -19.4166 -19.4166 -19.4166 -19.4166 -19.2942 -19.2942 -19.2942 -19.2942 -6.5341 -6.5341 -6.5340 -6.5340 -6.5331 -6.5331 -6.5329 -6.5329 -6.5040 -6.5040 -6.5039 -6.5039 -6.5007 -6.5007 -6.5007 -6.5007 -6.1460 -6.1460 -6.1443 -6.1443 -6.0988 -6.0988 -6.0965 -6.0965 -6.0851 -6.0851 -6.0792 -6.0792 -6.0645 -6.0645 -6.0616 -6.0616 -6.0452 -6.0452 -6.0448 -6.0448 -6.0414 -6.0414 -6.0400 -6.0400 -5.9766 -5.9766 -5.9713 -5.9713 -5.9304 -5.9304 -5.9243 -5.9243 -4.2766 -4.2766 -4.2415 -4.2415 -4.1255 -4.1255 -4.0779 -4.0779 -3.9041 -3.9041 -3.9033 -3.9033 -3.8162 -3.8162 -3.8159 -3.8159 -1.3634 -1.3634 -1.2515 -1.2515 -0.9198 -0.9198 -0.8113 -0.8113 5.0105 5.0105 5.0571 5.0571 5.2832 5.2832 5.3511 5.3511 5.7112 5.7112 5.8600 5.8600 6.4885 6.4885 6.8029 6.8029 7.2318 7.2318 7.2482 7.2482 7.3300 7.3300 7.3460 7.3460 8.6676 8.6676 8.8577 8.8577 9.2351 9.2351 9.3206 9.3206 9.7201 9.7201 9.8147 9.8147 9.9690 9.9690 10.0202 10.0202 10.5922 10.5922 10.6772 10.6772 10.8913 10.8913 10.9987 10.9988 11.0184 11.0184 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 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 0.3849-0.0000 ( 10963 PWs) bands (ev): -19.3931 -19.3931 -19.3931 -19.3931 -19.2697 -19.2697 -19.2697 -19.2697 -6.5342 -6.5342 -6.5338 -6.5338 -6.5332 -6.5332 -6.5329 -6.5329 -6.5017 -6.5017 -6.5008 -6.5008 -6.4979 -6.4979 -6.4967 -6.4967 -6.1980 -6.1980 -6.1917 -6.1917 -6.1271 -6.1271 -6.1101 -6.1101 -6.0870 -6.0870 -6.0840 -6.0840 -6.0754 -6.0754 -6.0742 -6.0742 -6.0426 -6.0426 -6.0410 -6.0410 -6.0395 -6.0395 -6.0389 -6.0389 -5.9975 -5.9975 -5.9725 -5.9725 -5.9541 -5.9541 -5.9366 -5.9366 -4.2802 -4.2802 -4.2595 -4.2595 -4.2214 -4.2214 -4.2104 -4.2104 -4.0091 -4.0091 -4.0006 -4.0006 -3.9350 -3.9350 -3.9228 -3.9228 -0.5886 -0.5886 -0.5310 -0.5310 -0.4821 -0.4821 -0.4374 -0.4374 3.1666 3.1666 3.2214 3.2214 3.2384 3.2384 3.3563 3.3563 6.3720 6.3720 6.4568 6.4568 6.5872 6.5872 6.6203 6.6203 6.6525 6.6525 6.7008 6.7008 6.7070 6.7070 6.8854 6.8854 8.2096 8.2096 8.3312 8.3312 8.4383 8.4383 8.6286 8.6286 9.2361 9.2361 9.5620 9.5620 9.7302 9.7302 10.3467 10.3467 10.4766 10.4766 11.2650 11.2650 11.6209 11.6209 11.6444 11.6444 11.6529 11.6529 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 0.9577 0.9577 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 0.3849 0.0697 ( 10983 PWs) bands (ev): -19.3931 -19.3931 -19.3931 -19.3931 -19.2697 -19.2697 -19.2697 -19.2697 -6.5341 -6.5341 -6.5339 -6.5339 -6.5331 -6.5331 -6.5329 -6.5329 -6.5015 -6.5015 -6.5011 -6.5011 -6.4976 -6.4976 -6.4970 -6.4970 -6.1966 -6.1966 -6.1935 -6.1935 -6.1231 -6.1231 -6.1148 -6.1148 -6.0858 -6.0858 -6.0844 -6.0844 -6.0751 -6.0751 -6.0745 -6.0745 -6.0421 -6.0421 -6.0412 -6.0412 -6.0396 -6.0396 -6.0392 -6.0392 -5.9926 -5.9926 -5.9811 -5.9811 -5.9473 -5.9473 -5.9395 -5.9395 -4.2759 -4.2759 -4.2658 -4.2658 -4.2176 -4.2176 -4.2124 -4.2124 -4.0068 -4.0068 -4.0026 -4.0026 -3.9320 -3.9320 -3.9259 -3.9259 -0.5778 -0.5778 -0.5513 -0.5513 -0.4651 -0.4651 -0.4450 -0.4450 3.1719 3.1719 3.1909 3.1909 3.2844 3.2844 3.3350 3.3350 6.4145 6.4145 6.4836 6.4836 6.5096 6.5096 6.5676 6.5676 6.6732 6.6732 6.6928 6.6928 6.7810 6.7810 6.8558 6.8558 8.2295 8.2295 8.2841 8.2841 8.4981 8.4981 8.5890 8.5890 9.3387 9.3387 9.5200 9.5200 9.7777 9.7777 10.0138 10.0138 10.7648 10.7648 11.0576 11.0576 11.6876 11.6876 11.7940 11.7940 11.8279 11.8279 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 0.2186 0.2186 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10938 PWs) bands (ev): -19.3812 -19.3812 -19.3812 -19.3812 -19.2574 -19.2574 -19.2574 -19.2574 -6.5348 -6.5348 -6.5336 -6.5336 -6.5330 -6.5330 -6.5319 -6.5319 -6.5014 -6.5014 -6.4980 -6.4980 -6.4979 -6.4979 -6.4942 -6.4942 -6.2352 -6.2352 -6.2266 -6.2266 -6.1557 -6.1557 -6.1331 -6.1331 -6.0867 -6.0867 -6.0818 -6.0818 -6.0759 -6.0759 -6.0758 -6.0758 -6.0425 -6.0425 -6.0381 -6.0381 -6.0369 -6.0369 -6.0340 -6.0340 -6.0080 -6.0080 -5.9759 -5.9759 -5.9638 -5.9638 -5.9408 -5.9408 -4.3237 -4.3237 -4.3174 -4.3174 -4.2752 -4.2752 -4.2662 -4.2662 -4.0170 -4.0170 -4.0149 -4.0149 -3.9405 -3.9405 -3.9283 -3.9283 -0.2123 -0.2123 -0.0913 -0.0913 0.0681 0.0681 0.2030 0.2030 1.9928 1.9928 2.1522 2.1522 2.2789 2.2789 2.4558 2.4558 6.1612 6.1612 6.3541 6.3541 6.4428 6.4428 6.6075 6.6075 6.6796 6.6796 6.8684 6.8684 7.1548 7.1548 7.4475 7.4475 7.5903 7.5903 7.9610 7.9610 7.9738 7.9738 8.1662 8.1662 8.8650 8.8650 9.0527 9.0527 9.6988 9.6988 9.8672 9.8672 10.5652 10.5652 11.5013 11.5013 11.8706 11.8706 12.0129 12.0129 12.3051 12.4917 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0697 ( 10962 PWs) bands (ev): -19.3812 -19.3812 -19.3812 -19.3812 -19.2574 -19.2574 -19.2574 -19.2574 -6.5346 -6.5346 -6.5341 -6.5341 -6.5325 -6.5325 -6.5321 -6.5321 -6.5009 -6.5009 -6.4997 -6.4997 -6.4962 -6.4962 -6.4947 -6.4947 -6.2333 -6.2333 -6.2291 -6.2291 -6.1503 -6.1503 -6.1391 -6.1391 -6.0850 -6.0850 -6.0826 -6.0826 -6.0759 -6.0759 -6.0759 -6.0759 -6.0411 -6.0411 -6.0388 -6.0388 -6.0367 -6.0367 -6.0354 -6.0354 -6.0020 -6.0020 -5.9879 -5.9879 -5.9538 -5.9538 -5.9442 -5.9442 -4.3223 -4.3223 -4.3192 -4.3192 -4.2728 -4.2728 -4.2683 -4.2683 -4.0165 -4.0165 -4.0155 -4.0155 -3.9374 -3.9374 -3.9312 -3.9312 -0.1904 -0.1904 -0.1343 -0.1343 0.1144 0.1144 0.1775 0.1775 2.0198 2.0198 2.0907 2.0907 2.3448 2.3448 2.4244 2.4244 6.1901 6.1901 6.2701 6.2701 6.5369 6.5369 6.6363 6.6363 6.6644 6.6644 6.7889 6.7889 7.2286 7.2286 7.4399 7.4399 7.5499 7.5499 7.7284 7.7284 8.1942 8.1942 8.1981 8.1981 8.9608 8.9608 9.2493 9.2493 9.4148 9.4148 9.5703 9.5703 11.0490 11.0490 11.6105 11.6105 11.7040 11.7040 11.9200 11.9200 12.0612 12.0612 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 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 = 0.1667 0.2887-0.0000 ( 10989 PWs) bands (ev): -19.3990 -19.3990 -19.3990 -19.3990 -19.2759 -19.2759 -19.2758 -19.2758 -6.5385 -6.5385 -6.5376 -6.5376 -6.5287 -6.5287 -6.5283 -6.5283 -6.5027 -6.5027 -6.5013 -6.5013 -6.4986 -6.4986 -6.4979 -6.4979 -6.1812 -6.1812 -6.1724 -6.1724 -6.1149 -6.1149 -6.1084 -6.1084 -6.0930 -6.0930 -6.0883 -6.0883 -6.0690 -6.0690 -6.0645 -6.0645 -6.0463 -6.0463 -6.0449 -6.0449 -6.0400 -6.0400 -6.0397 -6.0397 -5.9907 -5.9907 -5.9648 -5.9648 -5.9466 -5.9466 -5.9373 -5.9373 -4.2638 -4.2638 -4.2215 -4.2215 -4.1870 -4.1870 -4.1546 -4.1546 -4.0150 -4.0150 -3.9999 -3.9999 -3.9409 -3.9409 -3.9333 -3.9333 -0.8232 -0.8232 -0.7022 -0.7022 -0.6579 -0.6579 -0.5523 -0.5523 3.8014 3.8014 3.8033 3.8033 3.8222 3.8222 3.8353 3.8353 6.0249 6.0249 6.0447 6.0447 6.1293 6.1293 6.3356 6.3356 6.3883 6.3883 6.7690 6.7690 6.8315 6.8315 6.8796 6.8796 8.6218 8.6218 8.8619 8.8619 9.1126 9.1126 9.5289 9.5289 9.7583 9.7583 10.0955 10.0955 10.3562 10.3562 10.3939 10.3939 10.4706 10.4706 10.7438 10.7438 10.7478 10.7478 11.3612 11.3612 11.5558 11.5560 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 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 = 0.1667 0.2887 0.0697 ( 10985 PWs) bands (ev): -19.3990 -19.3990 -19.3990 -19.3990 -19.2759 -19.2759 -19.2758 -19.2758 -6.5385 -6.5385 -6.5376 -6.5376 -6.5286 -6.5286 -6.5283 -6.5283 -6.5027 -6.5027 -6.5013 -6.5013 -6.4987 -6.4987 -6.4978 -6.4978 -6.1811 -6.1811 -6.1725 -6.1725 -6.1138 -6.1138 -6.1096 -6.1096 -6.0927 -6.0927 -6.0888 -6.0888 -6.0677 -6.0677 -6.0655 -6.0655 -6.0463 -6.0463 -6.0449 -6.0449 -6.0402 -6.0402 -6.0396 -6.0396 -5.9902 -5.9902 -5.9660 -5.9660 -5.9451 -5.9451 -5.9380 -5.9380 -4.2565 -4.2565 -4.2373 -4.2373 -4.1735 -4.1735 -4.1593 -4.1593 -4.0125 -4.0125 -4.0025 -4.0025 -3.9391 -3.9391 -3.9353 -3.9353 -0.8037 -0.8037 -0.7521 -0.7521 -0.6117 -0.6117 -0.5680 -0.5680 3.8014 3.8014 3.8033 3.8033 3.8227 3.8227 3.8349 3.8349 6.0136 6.0136 6.0688 6.0688 6.1310 6.1310 6.2600 6.2600 6.4949 6.4949 6.6660 6.6660 6.8692 6.8692 6.9003 6.9003 8.6571 8.6571 8.7598 8.7598 9.2805 9.2805 9.5532 9.5532 9.6382 9.6382 9.9196 9.9196 10.2540 10.2540 10.4624 10.4624 10.6257 10.6257 10.9006 10.9006 10.9903 10.9903 11.1062 11.1062 11.4680 11.4680 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 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 = 0.1667 0.4811-0.0000 ( 10939 PWs) bands (ev): -19.3812 -19.3812 -19.3812 -19.3812 -19.2574 -19.2574 -19.2574 -19.2574 -6.5417 -6.5417 -6.5407 -6.5407 -6.5250 -6.5250 -6.5223 -6.5223 -6.5017 -6.5017 -6.4990 -6.4990 -6.4974 -6.4974 -6.4949 -6.4949 -6.2317 -6.2317 -6.2156 -6.2156 -6.1482 -6.1482 -6.1409 -6.1409 -6.0971 -6.0971 -6.0956 -6.0956 -6.0685 -6.0685 -6.0599 -6.0599 -6.0429 -6.0429 -6.0399 -6.0399 -6.0383 -6.0383 -6.0355 -6.0355 -6.0023 -6.0023 -5.9760 -5.9760 -5.9496 -5.9496 -5.9444 -5.9444 -4.2876 -4.2876 -4.2791 -4.2791 -4.2366 -4.2366 -4.2281 -4.2281 -4.0728 -4.0728 -4.0670 -4.0670 -4.0036 -4.0036 -3.9884 -3.9884 -0.1485 -0.1485 -0.0768 -0.0768 0.0045 0.0045 0.0724 0.0724 2.3667 2.3667 2.3784 2.3784 2.4425 2.4425 2.4648 2.4648 5.5107 5.5107 5.6102 5.6102 5.6240 5.6240 5.8488 5.8488 6.8206 6.8206 7.0312 7.0312 7.1416 7.1416 7.2533 7.2533 8.0307 8.0307 8.2060 8.2060 8.2607 8.2607 9.0151 9.0151 9.4672 9.4672 10.3863 10.3863 10.4513 10.4513 10.6917 10.6917 11.0894 11.0894 11.4469 11.4469 11.4781 11.4781 11.5859 11.5859 11.9565 11.9565 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 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 = 0.1667 0.4811 0.0697 ( 10946 PWs) bands (ev): -19.3812 -19.3812 -19.3812 -19.3812 -19.2574 -19.2574 -19.2574 -19.2574 -6.5417 -6.5417 -6.5407 -6.5407 -6.5250 -6.5250 -6.5223 -6.5223 -6.5018 -6.5018 -6.4987 -6.4987 -6.4977 -6.4977 -6.4948 -6.4948 -6.2316 -6.2316 -6.2157 -6.2157 -6.1468 -6.1468 -6.1424 -6.1424 -6.0970 -6.0970 -6.0957 -6.0957 -6.0682 -6.0682 -6.0598 -6.0598 -6.0425 -6.0425 -6.0404 -6.0404 -6.0383 -6.0383 -6.0361 -6.0361 -6.0015 -6.0015 -5.9767 -5.9767 -5.9488 -5.9488 -5.9449 -5.9449 -4.2868 -4.2868 -4.2801 -4.2801 -4.2345 -4.2345 -4.2302 -4.2302 -4.0727 -4.0727 -4.0673 -4.0673 -3.9996 -3.9996 -3.9920 -3.9920 -0.1354 -0.1354 -0.1020 -0.1020 0.0274 0.0274 0.0614 0.0614 2.3670 2.3670 2.3778 2.3778 2.4465 2.4465 2.4610 2.4610 5.5184 5.5184 5.5522 5.5522 5.7117 5.7117 5.8072 5.8072 6.8645 6.8645 6.9657 6.9657 7.1809 7.1809 7.2423 7.2423 8.0328 8.0328 8.0927 8.0927 8.4747 8.4747 8.7815 8.7815 9.7458 9.7458 10.1458 10.1458 10.5459 10.5459 10.6453 10.6453 11.1679 11.1679 11.3581 11.3581 11.4552 11.4552 11.6409 11.6409 11.8146 11.8146 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 0.6090 0.6090 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 = 0.3333 0.5774-0.0000 ( 10950 PWs) bands (ev): -19.3753 -19.3753 -19.3753 -19.3753 -19.2512 -19.2512 -19.2512 -19.2512 -6.5452 -6.5452 -6.5433 -6.5433 -6.5204 -6.5204 -6.5164 -6.5164 -6.5008 -6.5008 -6.5000 -6.5000 -6.4974 -6.4974 -6.4935 -6.4935 -6.2476 -6.2476 -6.2225 -6.2225 -6.1602 -6.1602 -6.1553 -6.1553 -6.1026 -6.1026 -6.1024 -6.1024 -6.0636 -6.0636 -6.0544 -6.0544 -6.0410 -6.0410 -6.0394 -6.0394 -6.0378 -6.0378 -6.0355 -6.0355 -6.0071 -6.0071 -5.9690 -5.9690 -5.9570 -5.9570 -5.9363 -5.9363 -4.2866 -4.2866 -4.2670 -4.2670 -4.2044 -4.2044 -4.1797 -4.1797 -4.1567 -4.1567 -4.1350 -4.1350 -4.0782 -4.0782 -4.0554 -4.0554 0.2698 0.2698 0.2903 0.2903 0.3613 0.3613 0.4094 0.4094 1.8810 1.8810 1.8862 1.8862 2.0317 2.0317 2.0657 2.0657 4.6616 4.6616 5.0216 5.0216 5.1185 5.1185 5.5428 5.5428 7.2820 7.2820 7.3245 7.3245 7.4327 7.4327 7.5359 7.5359 7.9939 7.9939 8.0449 8.0449 8.0999 8.0999 8.1258 8.1258 10.7701 10.7701 10.7713 10.7713 11.4658 11.4658 11.4865 11.4865 11.5849 11.5849 11.5995 11.5995 11.7891 11.7891 12.3048 12.3053 12.3340 12.3392 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 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 = 0.3333 0.5774 0.0697 ( 10926 PWs) bands (ev): -19.3753 -19.3753 -19.3753 -19.3753 -19.2512 -19.2512 -19.2512 -19.2512 -6.5452 -6.5452 -6.5433 -6.5433 -6.5204 -6.5204 -6.5164 -6.5164 -6.5008 -6.5008 -6.4999 -6.4999 -6.4975 -6.4975 -6.4935 -6.4935 -6.2476 -6.2476 -6.2226 -6.2226 -6.1590 -6.1590 -6.1565 -6.1565 -6.1026 -6.1026 -6.1024 -6.1024 -6.0636 -6.0636 -6.0540 -6.0540 -6.0410 -6.0410 -6.0394 -6.0394 -6.0379 -6.0379 -6.0372 -6.0372 -6.0034 -6.0034 -5.9751 -5.9751 -5.9520 -5.9520 -5.9375 -5.9375 -4.2837 -4.2837 -4.2714 -4.2714 -4.2005 -4.2005 -4.1822 -4.1822 -4.1537 -4.1537 -4.1401 -4.1401 -4.0714 -4.0714 -4.0601 -4.0601 0.2700 0.2700 0.2907 0.2907 0.3611 0.3611 0.4089 0.4089 1.8817 1.8817 1.8866 1.8866 2.0313 2.0313 2.0651 2.0651 4.7126 4.7126 4.8558 4.8558 5.2999 5.2999 5.4755 5.4755 7.2817 7.2817 7.3249 7.3249 7.4331 7.4331 7.5356 7.5356 7.9935 7.9935 8.0449 8.0449 8.1012 8.1012 8.1243 8.1243 10.8581 10.8581 10.8592 10.8592 11.1331 11.1331 11.1506 11.1506 11.8958 11.8958 11.9334 11.9334 11.9385 11.9385 12.1929 12.1930 12.3361 12.3363 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 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 8.4807 ev ! total energy = -982.84084866 Ry Harris-Foulkes estimate = -982.84084866 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -506.25258150 Ry hartree contribution = 332.46199164 Ry xc contribution = -282.00128250 Ry ewald contribution = -527.04854045 Ry smearing contrib. (-TS) = -0.00043585 Ry convergence has been achieved in 9 iterations Writing output data file BaGaGe.save init_run : 3.65s CPU 3.78s WALL ( 1 calls) electrons : 126.44s CPU 127.65s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 3.19s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 112.33s CPU 113.36s WALL ( 10 calls) sum_band : 12.70s CPU 12.83s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 1.29s CPU 1.31s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.13s WALL ( 294 calls) cegterg : 110.16s CPU 111.11s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.44s WALL ( 140 calls) addusdens : 0.59s CPU 0.60s WALL ( 10 calls) Called by *egterg: h_psi : 60.32s CPU 61.11s WALL ( 829 calls) s_psi : 3.93s CPU 3.94s WALL ( 829 calls) g_psi : 0.06s CPU 0.06s WALL ( 675 calls) cdiaghg : 37.29s CPU 37.41s WALL ( 801 calls) cegterg:over : 4.68s CPU 4.72s WALL ( 675 calls) cegterg:upda : 3.09s CPU 3.05s WALL ( 675 calls) cegterg:last : 1.02s CPU 1.05s WALL ( 140 calls) cdiaghg:chol : 1.39s CPU 1.43s WALL ( 801 calls) cdiaghg:inve : 1.10s CPU 1.15s WALL ( 801 calls) cdiaghg:para : 2.70s CPU 2.62s WALL ( 1602 calls) Called by h_psi: h_psi:vloc : 51.50s CPU 52.32s WALL ( 829 calls) h_psi:vnl : 8.69s CPU 8.67s WALL ( 829 calls) add_vuspsi : 4.26s CPU 4.23s WALL ( 829 calls) General routines calbec : 5.96s CPU 5.97s WALL ( 969 calls) fft : 0.18s CPU 0.20s WALL ( 304 calls) ffts : 0.08s CPU 0.06s WALL ( 80 calls) fftw : 58.67s CPU 59.51s WALL ( 240636 calls) interpolate : 0.11s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 43.96s CPU 44.37s WALL ( 241020 calls) PWSCF : 2m18.32s CPU 2m22.07s WALL This run was terminated on: 23:32:30 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=