Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:52 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 Fe.rel-pbe-n-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 45 32 9 2395 1454 218 Max 46 33 11 2402 1481 225 Sum 1627 1159 337 86269 52789 8005 bravais-lattice index = 14 lattice parameter (alat) = 9.4071 a.u. unit-cell volume = 1176.5404 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 9.407056 celldm(2)= 1.000000 celldm(3)= 1.631981 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 1.631981 ) 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 0.612752 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Hf 12.00 178.49000 Hf( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 ) ( 0.8159904 ) 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 0.2042508), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2042508), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2042508), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2042508), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2042508), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2042508), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2042508), 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: 86269 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 52789 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 370, 134) NL pseudopotentials 1.15 Mb ( 185, 408) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2397) G-vector shells 0.01 Mb ( 1140) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 370, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 111.98846, renormalised to 112.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 2.3 total cpu time spent up to now is 17.9 secs total energy = -990.40585306 Ry Harris-Foulkes estimate = -991.08121455 Ry estimated scf accuracy < 0.96011872 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-04, avg # of iterations = 3.1 total cpu time spent up to now is 25.9 secs total energy = -990.16947534 Ry Harris-Foulkes estimate = -990.93808093 Ry estimated scf accuracy < 1.70505498 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-04, avg # of iterations = 5.0 total cpu time spent up to now is 39.1 secs total energy = -989.65271362 Ry Harris-Foulkes estimate = -991.88106416 Ry estimated scf accuracy < 21.97771855 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-04, avg # of iterations = 4.0 total cpu time spent up to now is 49.8 secs total energy = -990.30072206 Ry Harris-Foulkes estimate = -991.23996192 Ry estimated scf accuracy < 11.98041541 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-04, avg # of iterations = 3.4 total cpu time spent up to now is 57.4 secs total energy = -990.73500593 Ry Harris-Foulkes estimate = -990.73872834 Ry estimated scf accuracy < 0.00943788 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-06, avg # of iterations = 6.4 total cpu time spent up to now is 71.3 secs total energy = -990.74291782 Ry Harris-Foulkes estimate = -990.74372289 Ry estimated scf accuracy < 0.00186638 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.67E-06, avg # of iterations = 6.8 total cpu time spent up to now is 81.4 secs total energy = -990.74321986 Ry Harris-Foulkes estimate = -990.74327300 Ry estimated scf accuracy < 0.00025210 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 4.7 total cpu time spent up to now is 89.4 secs total energy = -990.74325617 Ry Harris-Foulkes estimate = -990.74325890 Ry estimated scf accuracy < 0.00000704 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 5.4 total cpu time spent up to now is 102.1 secs total energy = -990.74326148 Ry Harris-Foulkes estimate = -990.74326269 Ry estimated scf accuracy < 0.00000937 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-09, avg # of iterations = 1.2 total cpu time spent up to now is 107.4 secs total energy = -990.74326168 Ry Harris-Foulkes estimate = -990.74326186 Ry estimated scf accuracy < 0.00000096 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-10, avg # of iterations = 4.1 total cpu time spent up to now is 116.1 secs total energy = -990.74326193 Ry Harris-Foulkes estimate = -990.74326198 Ry estimated scf accuracy < 0.00000038 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 1.1 total cpu time spent up to now is 121.4 secs total energy = -990.74326194 Ry Harris-Foulkes estimate = -990.74326195 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-11, avg # of iterations = 4.1 total cpu time spent up to now is 128.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6627 PWs) bands (ev): -47.3031 -47.3031 -47.2854 -47.2854 -47.2530 -47.2530 -47.2353 -47.2353 -21.6981 -21.6981 -21.6485 -21.6485 -21.5538 -21.5538 -21.4989 -21.4989 -14.1204 -14.1204 -14.0892 -14.0892 -14.0786 -14.0786 -13.9479 -13.9479 -13.8489 -13.8489 -13.7028 -13.7028 -13.7021 -13.7021 -13.6588 -13.6588 6.3631 6.3631 8.8787 8.8787 8.9039 8.9039 10.3954 10.3954 10.6851 10.6851 10.8531 10.8531 10.8772 10.8772 10.8966 10.8966 10.9282 10.9282 10.9398 10.9398 11.4292 11.4292 11.4893 11.4893 11.7781 11.7781 11.8640 11.8640 12.1007 12.1007 12.1216 12.1216 12.1521 12.1521 12.1917 12.1917 12.2708 12.2708 12.4246 12.4246 12.4263 12.4263 12.4678 12.4678 12.5522 12.5522 12.9639 12.9639 13.0708 13.0708 13.1264 13.1264 13.3366 13.3366 13.3680 13.3680 13.4954 13.4954 13.7467 13.7467 13.8896 13.8896 13.9149 13.9149 13.9738 13.9738 14.0130 14.0130 14.0428 14.0428 14.0755 14.0755 14.0807 14.0807 14.1163 14.1163 14.1612 14.1612 14.1682 14.1682 14.2466 14.2466 14.3058 14.3058 14.3360 14.3360 14.3656 14.3656 14.4423 14.4423 14.8083 14.8083 14.9514 14.9514 14.9549 14.9549 15.0001 15.0001 15.1355 15.1355 15.4436 15.4436 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 0.9997 0.9997 0.9930 0.9930 0.9884 0.9884 0.2104 0.2104 0.0034 0.0034 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 k = 0.0000 0.0000 0.2043 ( 6610 PWs) bands (ev): -47.2996 -47.2996 -47.2912 -47.2912 -47.2472 -47.2472 -47.2387 -47.2387 -21.6885 -21.6885 -21.6647 -21.6647 -21.5359 -21.5359 -21.5097 -21.5097 -14.1107 -14.1107 -14.0898 -14.0898 -14.0651 -14.0651 -14.0022 -14.0022 -13.7931 -13.7931 -13.7277 -13.7277 -13.6909 -13.6909 -13.6689 -13.6689 6.6929 6.6929 7.6111 7.6111 10.0167 10.0167 10.3354 10.3354 10.5988 10.5988 10.8951 10.8951 10.9167 10.9167 10.9241 10.9241 10.9506 10.9506 10.9832 10.9832 11.3520 11.3520 11.6932 11.6932 11.8838 11.8838 11.9383 11.9383 11.9904 11.9904 12.0763 12.0763 12.2016 12.2016 12.2055 12.2055 12.3147 12.3147 12.3285 12.3285 12.4686 12.4686 12.6129 12.6129 12.6331 12.6331 12.9246 12.9246 12.9368 12.9368 13.1212 13.1212 13.2308 13.2308 13.3116 13.3116 13.3490 13.3490 13.4453 13.4453 13.4578 13.4578 13.5923 13.5923 13.9890 13.9890 14.0553 14.0553 14.0741 14.0741 14.0834 14.0834 14.1348 14.1348 14.1540 14.1540 14.1587 14.1587 14.1975 14.1975 14.2191 14.2191 14.2581 14.2581 14.5208 14.5208 14.6084 14.6084 14.8187 14.8187 14.9824 14.9824 15.1247 15.1247 15.1641 15.1641 15.1938 15.1938 15.3049 15.3049 15.4427 15.4430 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 0.9990 0.9990 0.9959 0.9959 0.9942 0.9942 0.9080 0.9080 0.6694 0.6694 0.1030 0.1030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6592 PWs) bands (ev): -47.3001 -47.3001 -47.2824 -47.2824 -47.2559 -47.2559 -47.2382 -47.2382 -21.6895 -21.6895 -21.6400 -21.6400 -21.5622 -21.5622 -21.5085 -21.5085 -14.1158 -14.1158 -14.0906 -14.0906 -14.0739 -14.0739 -13.9263 -13.9263 -13.8670 -13.8670 -13.7129 -13.7129 -13.6968 -13.6968 -13.6655 -13.6655 6.6555 6.6555 9.0481 9.0481 9.1220 9.1220 10.4531 10.4531 10.5312 10.5312 10.6584 10.6584 10.8021 10.8021 10.8747 10.8747 11.0853 11.0853 11.2245 11.2245 11.4366 11.4366 11.6243 11.6243 11.7387 11.7387 11.8445 11.8445 12.0801 12.0801 12.1589 12.1589 12.1835 12.1835 12.2766 12.2766 12.3263 12.3263 12.4102 12.4102 12.4391 12.4391 12.4815 12.4815 12.4871 12.4871 12.7995 12.7995 12.8082 12.8082 12.9923 12.9923 13.0320 13.0320 13.2303 13.2303 13.3126 13.3126 13.4016 13.4016 13.5774 13.5774 13.6410 13.6410 13.8091 13.8091 13.9112 13.9112 13.9778 13.9778 14.0325 14.0325 14.0606 14.0606 14.1409 14.1409 14.1816 14.1816 14.2864 14.2864 14.3325 14.3325 14.3519 14.3519 14.4145 14.4145 14.5517 14.5517 14.5850 14.5850 14.6803 14.6803 14.8062 14.8062 14.8887 14.8887 15.0182 15.0182 15.3071 15.3071 15.4886 15.4886 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9695 0.9695 0.0141 0.0141 0.0005 0.0005 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 0.0000 0.0000 k = 0.0000 0.1925 0.2043 ( 6630 PWs) bands (ev): -47.2968 -47.2968 -47.2885 -47.2885 -47.2499 -47.2499 -47.2416 -47.2416 -21.6804 -21.6804 -21.6569 -21.6569 -21.5444 -21.5444 -21.5190 -21.5190 -14.1114 -14.1114 -14.0943 -14.0943 -14.0527 -14.0527 -13.9873 -13.9873 -13.8051 -13.8051 -13.7378 -13.7378 -13.6896 -13.6896 -13.6715 -13.6715 6.9764 6.9764 7.8645 7.8645 10.1265 10.1265 10.4029 10.4029 10.5918 10.5918 10.6357 10.6357 10.8778 10.8778 10.9115 10.9115 11.1015 11.1015 11.1266 11.1266 11.3871 11.3871 11.6580 11.6580 11.8364 11.8364 11.9347 11.9347 11.9991 11.9991 12.1132 12.1132 12.1927 12.1927 12.2560 12.2560 12.2794 12.2794 12.3502 12.3502 12.4323 12.4323 12.6242 12.6242 12.7082 12.7082 12.8589 12.8589 12.8831 12.8831 12.9294 12.9294 13.0483 13.0483 13.1321 13.1321 13.2578 13.2578 13.3250 13.3250 13.4002 13.4002 13.4821 13.4821 13.7590 13.7590 13.8574 13.8574 13.9263 13.9263 13.9462 13.9462 14.0193 14.0193 14.0877 14.0877 14.1328 14.1328 14.1886 14.1886 14.2816 14.2816 14.3532 14.3532 14.4348 14.4348 14.6590 14.6590 14.7701 14.7701 14.8150 14.8150 14.8460 14.8460 15.0120 15.0120 15.2827 15.2827 15.3540 15.3540 15.5546 15.5547 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 0.9991 0.9991 0.9499 0.9499 0.0201 0.0201 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6602 PWs) bands (ev): -47.2925 -47.2925 -47.2748 -47.2748 -47.2635 -47.2635 -47.2459 -47.2459 -21.6679 -21.6679 -21.6183 -21.6183 -21.5846 -21.5846 -21.5327 -21.5327 -14.1263 -14.1263 -14.0726 -14.0726 -14.0548 -14.0548 -13.9060 -13.9060 -13.8838 -13.8838 -13.7338 -13.7338 -13.7133 -13.7133 -13.6602 -13.6602 7.4792 7.4792 9.4605 9.4605 9.7308 9.7308 9.8831 9.8831 10.2805 10.2805 10.7129 10.7129 10.7344 10.7344 10.8970 10.8970 11.1342 11.1342 11.3324 11.3324 11.6972 11.6972 11.8052 11.8052 11.8524 11.8524 11.8870 11.8870 11.9591 11.9591 12.1218 12.1218 12.2703 12.2703 12.3290 12.3290 12.4242 12.4242 12.4372 12.4372 12.4628 12.4628 12.5037 12.5037 12.5196 12.5196 12.5413 12.5413 12.5629 12.5629 12.6222 12.6222 12.7336 12.7336 12.8466 12.8466 12.9158 12.9158 13.0399 13.0399 13.1080 13.1080 13.1877 13.1877 13.2131 13.2131 13.4857 13.4857 13.7767 13.7767 14.0509 14.0509 14.1455 14.1455 14.1809 14.1809 14.2235 14.2235 14.2578 14.2578 14.2689 14.2689 14.3623 14.3623 14.4492 14.4492 14.7267 14.7267 14.7636 14.7636 14.9317 14.9317 15.0219 15.0219 15.0487 15.0487 15.1190 15.1190 15.2520 15.2520 15.3543 15.3543 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 0.9978 0.9978 0.9710 0.9710 0.5937 0.5937 0.1049 0.1049 0.0495 0.0495 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 0.0000 0.0000 k = 0.0000 0.3849 0.2043 ( 6613 PWs) bands (ev): -47.2895 -47.2895 -47.2818 -47.2818 -47.2566 -47.2566 -47.2488 -47.2488 -21.6596 -21.6596 -21.6380 -21.6380 -21.5647 -21.5647 -21.5415 -21.5415 -14.1193 -14.1193 -14.0959 -14.0959 -14.0199 -14.0199 -13.9587 -13.9587 -13.8307 -13.8307 -13.7689 -13.7689 -13.6905 -13.6905 -13.6674 -13.6674 7.7726 7.7726 8.5649 8.5649 9.9615 9.9615 10.2143 10.2143 10.5261 10.5261 10.5737 10.5737 10.8380 10.8380 10.9432 10.9432 11.0602 11.0602 11.4240 11.4240 11.4559 11.4559 11.6026 11.6026 11.9686 11.9686 12.0221 12.0221 12.0364 12.0364 12.1043 12.1043 12.1920 12.1920 12.2313 12.2313 12.3545 12.3545 12.3956 12.3956 12.4279 12.4279 12.4818 12.4818 12.5517 12.5517 12.5745 12.5745 12.6174 12.6174 12.6804 12.6804 12.7732 12.7732 12.9283 12.9283 13.0269 13.0269 13.0712 13.0712 13.1457 13.1457 13.2005 13.2005 13.3474 13.3474 13.5795 13.5795 13.7509 13.7509 13.8409 13.8409 13.9082 13.9082 13.9998 13.9998 14.0491 14.0491 14.0929 14.0929 14.3272 14.3272 14.3892 14.3892 14.5123 14.5123 14.6942 14.6942 14.7188 14.7188 14.7652 14.7652 14.9936 14.9936 15.0568 15.0568 15.3935 15.3935 15.4972 15.4972 15.5972 15.5972 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6580 PWs) bands (ev): -47.2863 -47.2863 -47.2696 -47.2696 -47.2687 -47.2687 -47.2520 -47.2520 -21.6501 -21.6501 -21.6028 -21.6028 -21.6004 -21.6004 -21.5515 -21.5515 -14.1333 -14.1333 -14.0618 -14.0618 -14.0371 -14.0371 -13.9306 -13.9306 -13.8589 -13.8589 -13.7464 -13.7464 -13.7295 -13.7295 -13.6536 -13.6536 8.6540 8.6540 8.6741 8.6741 9.8470 9.8470 10.1240 10.1240 10.4853 10.4853 10.5272 10.5272 10.6376 10.6376 10.6744 10.6744 10.9887 10.9887 11.5317 11.5317 11.8329 11.8329 11.8835 11.8835 11.9819 11.9819 12.0504 12.0504 12.1433 12.1433 12.1864 12.1864 12.1956 12.1956 12.2124 12.2124 12.2815 12.2815 12.4499 12.4499 12.4878 12.4878 12.5061 12.5061 12.5401 12.5401 12.5503 12.5503 12.5544 12.5544 12.5650 12.5650 12.5915 12.5915 12.6372 12.6372 12.7329 12.7329 12.7971 12.7971 12.8059 12.8059 12.9392 12.9392 12.9581 12.9581 13.1559 13.1559 13.8072 13.8072 14.0914 14.0914 14.1115 14.1115 14.1847 14.1847 14.2050 14.2050 14.2735 14.2735 14.2930 14.2930 14.2964 14.2964 14.3393 14.3393 14.7949 14.7949 14.9737 14.9737 15.0444 15.0444 15.0924 15.0924 15.1527 15.1527 15.1928 15.1928 15.3389 15.3389 15.4259 15.4259 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 0.9998 0.9998 0.9620 0.9620 0.8503 0.8503 0.0357 0.0357 0.0088 0.0088 0.0068 0.0068 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 6616 PWs) bands (ev): -47.2840 -47.2840 -47.2778 -47.2778 -47.2606 -47.2606 -47.2543 -47.2543 -21.6439 -21.6439 -21.6262 -21.6262 -21.5769 -21.5769 -21.5584 -21.5584 -14.1245 -14.1245 -14.0952 -14.0952 -13.9974 -13.9974 -13.9462 -13.9462 -13.8428 -13.8428 -13.7910 -13.7910 -13.6923 -13.6923 -13.6628 -13.6628 8.8721 8.8721 8.9364 8.9364 9.4006 9.4006 9.6298 9.6298 10.5769 10.5769 10.6391 10.6391 10.7182 10.7182 10.7430 10.7430 11.1760 11.1760 11.6008 11.6008 11.6445 11.6445 11.7817 11.7817 11.9860 11.9860 12.0855 12.0855 12.1223 12.1223 12.1406 12.1406 12.1560 12.1560 12.1704 12.1704 12.3439 12.3439 12.3805 12.3805 12.4537 12.4537 12.4886 12.4886 12.4949 12.4949 12.5271 12.5271 12.5330 12.5330 12.5506 12.5506 12.5724 12.5724 12.6028 12.6028 12.8297 12.8297 12.8574 12.8574 12.9223 12.9223 13.0065 13.0065 13.2847 13.2847 13.4268 13.4268 13.7832 13.7832 13.8638 13.8638 13.9221 13.9221 13.9908 13.9908 14.0843 14.0843 14.1270 14.1270 14.2775 14.2775 14.2957 14.2957 14.5791 14.5791 14.6949 14.6949 14.7307 14.7307 14.8624 14.8624 15.0836 15.0836 15.0946 15.0946 15.2710 15.2710 15.5982 15.5982 15.7373 15.7373 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 0.9994 0.9994 0.0269 0.0269 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6613 PWs) bands (ev): -47.2947 -47.2947 -47.2771 -47.2771 -47.2613 -47.2613 -47.2437 -47.2437 -21.6741 -21.6741 -21.6248 -21.6248 -21.5782 -21.5782 -21.5257 -21.5257 -14.1275 -14.1275 -14.0764 -14.0764 -14.0567 -14.0567 -13.8995 -13.8995 -13.8907 -13.8907 -13.7337 -13.7337 -13.7070 -13.7070 -13.6591 -13.6591 7.2134 7.2134 9.3421 9.3421 9.5400 9.5400 10.2187 10.2187 10.3920 10.3920 10.5424 10.5424 10.8106 10.8106 10.9015 10.9015 11.1793 11.1793 11.2316 11.2316 11.5083 11.5083 11.7677 11.7677 11.8201 11.8201 11.9067 11.9067 11.9886 11.9886 12.1658 12.1658 12.1791 12.1791 12.3336 12.3336 12.3829 12.3829 12.4485 12.4485 12.4771 12.4771 12.4898 12.4898 12.5485 12.5485 12.6020 12.6020 12.6140 12.6140 12.7788 12.7788 12.8230 12.8230 12.8761 12.8761 12.9717 12.9717 13.1072 13.1072 13.2329 13.2329 13.3894 13.3894 13.4515 13.4515 13.5561 13.5561 13.8262 13.8262 13.9201 13.9201 13.9981 13.9981 14.1744 14.1744 14.2178 14.2178 14.2918 14.2918 14.3532 14.3532 14.3887 14.3887 14.5850 14.5850 14.6370 14.6370 14.6912 14.6912 14.7285 14.7285 14.9695 14.9695 14.9921 14.9921 15.0617 15.0617 15.3923 15.3923 15.5018 15.5018 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 0.9818 0.9818 0.6894 0.6894 0.0095 0.0095 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2043 ( 6611 PWs) bands (ev): -47.2916 -47.2916 -47.2836 -47.2836 -47.2547 -47.2547 -47.2467 -47.2467 -21.6656 -21.6656 -21.6433 -21.6433 -21.5589 -21.5589 -21.5351 -21.5351 -14.1284 -14.1284 -14.0764 -14.0764 -14.0403 -14.0403 -13.9604 -13.9604 -13.8289 -13.8289 -13.7497 -13.7497 -13.7090 -13.7090 -13.6576 -13.6576 7.5161 7.5161 8.3416 8.3416 10.2767 10.2767 10.2962 10.2962 10.5436 10.5436 10.5564 10.5564 10.5849 10.5849 10.9994 10.9994 11.2494 11.2494 11.2634 11.2634 11.4352 11.4352 11.5971 11.5971 11.8867 11.8867 11.9478 11.9478 11.9997 11.9997 12.1657 12.1657 12.2066 12.2066 12.2649 12.2649 12.2680 12.2680 12.3346 12.3346 12.4813 12.4813 12.5445 12.5445 12.5851 12.5851 12.5996 12.5996 12.7196 12.7196 12.7927 12.7927 12.9022 12.9022 12.9786 12.9786 13.0534 13.0534 13.1277 13.1277 13.2261 13.2261 13.3650 13.3650 13.4407 13.4407 13.5869 13.5869 13.7389 13.7389 13.8568 13.8568 13.9112 13.9112 13.9986 13.9986 14.0500 14.0500 14.0998 14.0998 14.2569 14.2569 14.3626 14.3626 14.5778 14.5778 14.6766 14.6766 14.7052 14.7052 14.7347 14.7347 14.9774 14.9774 15.0556 15.0556 15.3993 15.3993 15.4821 15.4821 15.6458 15.6458 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 0.9999 0.9999 0.1113 0.1113 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6605 PWs) bands (ev): -47.2863 -47.2863 -47.2696 -47.2696 -47.2687 -47.2687 -47.2520 -47.2520 -21.6504 -21.6504 -21.6031 -21.6031 -21.6003 -21.6003 -21.5513 -21.5513 -14.1443 -14.1443 -14.0501 -14.0501 -14.0367 -14.0367 -13.9131 -13.9131 -13.8745 -13.8745 -13.7546 -13.7546 -13.7344 -13.7344 -13.6438 -13.6438 8.2173 8.2173 9.4041 9.4041 9.8294 9.8294 10.1249 10.1249 10.2016 10.2016 10.5120 10.5120 10.6459 10.6459 10.8114 10.8114 10.8292 10.8292 11.4394 11.4394 11.8625 11.8625 11.9100 11.9100 11.9476 11.9476 11.9720 11.9720 12.0752 12.0752 12.1176 12.1176 12.1370 12.1370 12.2383 12.2383 12.3414 12.3414 12.3683 12.3683 12.4304 12.4304 12.5152 12.5152 12.5332 12.5332 12.5681 12.5681 12.5998 12.5998 12.6462 12.6462 12.6844 12.6844 12.7447 12.7447 12.7984 12.7984 12.8406 12.8406 12.9191 12.9191 12.9682 12.9682 13.1099 13.1099 13.2288 13.2288 13.7260 13.7260 13.8685 13.8685 13.9851 13.9851 14.0428 14.0428 14.1450 14.1450 14.2005 14.2005 14.3981 14.3981 14.4270 14.4270 14.5134 14.5134 14.7022 14.7022 14.7446 14.7446 14.8864 14.8864 15.0351 15.0351 15.2149 15.2149 15.2348 15.2348 15.3548 15.3548 15.4937 15.4937 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 0.9979 0.9979 0.8879 0.8879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 6606 PWs) bands (ev): -47.2840 -47.2840 -47.2778 -47.2778 -47.2606 -47.2606 -47.2543 -47.2543 -21.6440 -21.6440 -21.6262 -21.6262 -21.5768 -21.5768 -21.5582 -21.5582 -14.1453 -14.1453 -14.0601 -14.0601 -14.0199 -14.0199 -13.9223 -13.9223 -13.8643 -13.8643 -13.7700 -13.7700 -13.7281 -13.7281 -13.6418 -13.6418 8.4794 8.4794 9.1601 9.1601 9.5946 9.5946 10.0400 10.0400 10.3312 10.3312 10.5985 10.5985 10.6450 10.6450 10.7497 10.7497 11.1588 11.1588 11.4990 11.4990 11.6420 11.6420 11.7561 11.7561 11.9395 11.9395 11.9997 11.9997 12.1030 12.1030 12.1232 12.1232 12.1681 12.1681 12.2132 12.2132 12.2903 12.2903 12.3451 12.3451 12.3824 12.3824 12.4293 12.4293 12.4917 12.4917 12.5142 12.5142 12.5525 12.5525 12.5998 12.5998 12.6533 12.6533 12.6798 12.6798 12.8771 12.8771 12.9727 12.9727 13.0693 13.0693 13.1834 13.1834 13.3242 13.3242 13.4026 13.4026 13.6901 13.6901 13.7411 13.7411 13.8058 13.8058 13.9383 13.9383 14.0758 14.0758 14.1351 14.1351 14.1931 14.1931 14.2760 14.2760 14.6436 14.6436 14.6659 14.6659 14.7176 14.7176 14.7777 14.7777 15.1576 15.1576 15.2329 15.2329 15.3901 15.3901 15.4879 15.4879 15.6171 15.6171 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 0.9990 0.9990 0.9317 0.9317 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6612 PWs) bands (ev): -47.2780 -47.2780 -47.2780 -47.2780 -47.2604 -47.2604 -47.2604 -47.2604 -21.6277 -21.6277 -21.6258 -21.6258 -21.5773 -21.5773 -21.5753 -21.5753 -14.1561 -14.1561 -14.0446 -14.0446 -14.0153 -14.0153 -13.9021 -13.9021 -13.8830 -13.8830 -13.7768 -13.7768 -13.7411 -13.7411 -13.6329 -13.6329 9.1128 9.1128 9.2576 9.2576 9.3607 9.3607 10.2501 10.2501 10.4697 10.4697 10.4750 10.4750 10.5638 10.5638 10.5856 10.5856 10.6186 10.6186 11.3627 11.3627 11.9735 11.9735 12.0073 12.0073 12.0107 12.0107 12.0126 12.0126 12.0932 12.0932 12.1775 12.1775 12.1846 12.1846 12.1994 12.1994 12.2266 12.2266 12.2760 12.2760 12.3328 12.3328 12.4162 12.4162 12.4543 12.4543 12.4993 12.4993 12.6513 12.6513 12.6743 12.6743 12.7045 12.7045 12.7401 12.7401 12.7629 12.7629 13.0211 13.0211 13.0263 13.0263 13.0343 13.0343 13.0374 13.0374 13.1505 13.1505 13.6945 13.6945 13.7272 13.7272 13.8034 13.8034 13.8376 13.8376 13.8479 13.8479 14.1087 14.1087 14.5331 14.5331 14.5502 14.5502 14.6143 14.6143 14.6275 14.6275 14.7652 14.7652 14.8711 14.8711 15.0269 15.0269 15.0448 15.0448 15.2653 15.2653 15.3855 15.3855 15.7366 15.7366 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2043 ( 6603 PWs) bands (ev): -47.2780 -47.2780 -47.2780 -47.2780 -47.2604 -47.2604 -47.2604 -47.2604 -21.6275 -21.6275 -21.6256 -21.6256 -21.5774 -21.5774 -21.5754 -21.5754 -14.1590 -14.1590 -14.0393 -14.0393 -14.0145 -14.0145 -13.8986 -13.8986 -13.8843 -13.8843 -13.7778 -13.7778 -13.7502 -13.7502 -13.6284 -13.6284 9.2700 9.2700 9.4990 9.4990 9.5984 9.5984 9.7220 9.7220 10.0573 10.0573 10.1400 10.1400 10.7398 10.7398 10.7474 10.7474 11.1228 11.1228 11.4339 11.4339 11.7859 11.7859 11.8032 11.8032 11.9033 11.9033 11.9462 11.9462 12.1289 12.1289 12.1593 12.1593 12.1602 12.1602 12.1785 12.1785 12.2688 12.2688 12.2896 12.2896 12.3010 12.3010 12.3190 12.3190 12.3835 12.3835 12.3944 12.3944 12.5588 12.5588 12.5730 12.5730 12.7966 12.7966 12.8024 12.8024 12.8305 12.8305 12.9429 12.9429 13.2366 13.2366 13.2598 13.2598 13.2747 13.2747 13.4286 13.4286 13.5874 13.5874 13.5890 13.5890 13.6166 13.6166 13.8920 13.8920 13.9335 13.9335 14.0151 14.0151 14.2562 14.2562 14.2643 14.2643 14.6388 14.6388 14.6738 14.6738 14.7707 14.7707 14.8012 14.8012 15.2696 15.2696 15.3172 15.3172 15.3933 15.3933 15.4412 15.4412 15.6929 15.6929 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 0.1163 0.1163 0.0678 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.2287 ev ! total energy = -990.74326195 Ry Harris-Foulkes estimate = -990.74326195 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -27.25833698 Ry hartree contribution = 118.12929962 Ry xc contribution = -411.84086429 Ry ewald contribution = -669.77252436 Ry smearing contrib. (-TS) = -0.00083593 Ry convergence has been achieved in 13 iterations Writing output data file HfFe2.save init_run : 3.52s CPU 3.65s WALL ( 1 calls) electrons : 121.57s CPU 123.04s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.14s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 106.62s CPU 107.87s WALL ( 14 calls) sum_band : 12.73s CPU 12.87s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.06s WALL ( 14 calls) newd : 2.19s CPU 2.22s WALL ( 14 calls) mix_rho : 0.06s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.24s WALL ( 406 calls) cegterg : 102.20s CPU 103.22s WALL ( 196 calls) Called by sum_band: sum_band:bec : 2.85s CPU 2.83s WALL ( 196 calls) addusdens : 0.92s CPU 0.92s WALL ( 14 calls) Called by *egterg: h_psi : 50.34s CPU 50.81s WALL ( 960 calls) s_psi : 9.80s CPU 9.89s WALL ( 960 calls) g_psi : 0.12s CPU 0.11s WALL ( 750 calls) cdiaghg : 32.78s CPU 33.28s WALL ( 932 calls) cegterg:over : 4.48s CPU 4.49s WALL ( 750 calls) cegterg:upda : 3.64s CPU 3.61s WALL ( 750 calls) cegterg:last : 1.31s CPU 1.33s WALL ( 201 calls) cdiaghg:chol : 2.18s CPU 2.15s WALL ( 932 calls) cdiaghg:inve : 1.55s CPU 1.63s WALL ( 932 calls) cdiaghg:para : 2.95s CPU 2.94s WALL ( 1864 calls) Called by h_psi: h_psi:vloc : 34.78s CPU 35.22s WALL ( 960 calls) h_psi:vnl : 15.40s CPU 15.43s WALL ( 960 calls) add_vuspsi : 8.65s CPU 8.59s WALL ( 960 calls) General routines calbec : 9.07s CPU 9.18s WALL ( 1156 calls) fft : 0.14s CPU 0.15s WALL ( 428 calls) ffts : 0.00s CPU 0.02s WALL ( 112 calls) fftw : 38.26s CPU 38.75s WALL ( 360296 calls) interpolate : 0.03s CPU 0.06s WALL ( 112 calls) Parallel routines fft_scatter : 12.96s CPU 13.14s WALL ( 360836 calls) PWSCF : 2m 8.98s CPU 2m12.48s WALL This run was terminated on: 18: 7: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=