Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8: 5 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 41 31 9 1019 687 111 Max 42 32 10 1022 704 114 Sum 1483 1135 337 36739 25059 4027 bravais-lattice index = 14 lattice parameter (alat) = 9.4543 a.u. unit-cell volume = 593.1698 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 9.454299 celldm(2)= 1.000000 celldm(3)= 0.810514 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 0.810514 ) 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 1.233785 ) 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 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 Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2056309), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4112618), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6168927), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.2056309), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.4112618), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.6168927), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.2056309), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.4112618), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.6168927), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.2056309), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.4112618), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.6168927), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.2056309), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.4112618), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.6168927), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.2056309), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.4112618), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.6168927), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.2056309), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.4112618), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.6168927), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 36739 G-vectors FFT dimensions: ( 48, 48, 40) Smooth grid: 25059 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 180, 44) NL pseudopotentials 0.20 Mb ( 90, 144) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1021) G-vector shells 0.00 Mb ( 484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 180, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.19 Mb ( 144, 2, 44) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 35.99629, renormalised to 36.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 24.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 4.7 secs total energy = -218.75062631 Ry Harris-Foulkes estimate = -219.18627951 Ry estimated scf accuracy < 0.56868885 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 4.5 total cpu time spent up to now is 8.0 secs total energy = -218.06150874 Ry Harris-Foulkes estimate = -220.03523448 Ry estimated scf accuracy < 8.91182581 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 4.1 total cpu time spent up to now is 11.1 secs total energy = -219.05891755 Ry Harris-Foulkes estimate = -219.08052885 Ry estimated scf accuracy < 0.09885035 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.2 total cpu time spent up to now is 12.9 secs total energy = -219.06707625 Ry Harris-Foulkes estimate = -219.06878240 Ry estimated scf accuracy < 0.00622447 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.8 total cpu time spent up to now is 15.4 secs total energy = -219.06956765 Ry Harris-Foulkes estimate = -219.06979899 Ry estimated scf accuracy < 0.00111713 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.2 secs total energy = -219.06962163 Ry Harris-Foulkes estimate = -219.06970316 Ry estimated scf accuracy < 0.00038477 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 18.9 secs total energy = -219.06980505 Ry Harris-Foulkes estimate = -219.06984587 Ry estimated scf accuracy < 0.00018896 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-07, avg # of iterations = 2.9 total cpu time spent up to now is 20.8 secs total energy = -219.06982910 Ry Harris-Foulkes estimate = -219.06982982 Ry estimated scf accuracy < 0.00000290 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 4.8 total cpu time spent up to now is 24.0 secs total energy = -219.06983256 Ry Harris-Foulkes estimate = -219.06983298 Ry estimated scf accuracy < 0.00000088 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.9 total cpu time spent up to now is 26.3 secs total energy = -219.06983256 Ry Harris-Foulkes estimate = -219.06983282 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 2.5 total cpu time spent up to now is 28.3 secs total energy = -219.06983271 Ry Harris-Foulkes estimate = -219.06983273 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 2.3 total cpu time spent up to now is 30.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3167 PWs) bands (ev): -2.1091 -2.1091 1.9255 1.9255 3.6783 3.6783 5.7096 5.7096 5.7897 5.7897 6.0138 6.0138 6.4464 6.4464 7.2250 7.2250 7.3202 7.3202 7.3522 7.3522 7.7767 7.7767 7.7934 7.7934 8.3679 8.3679 8.4052 8.4052 9.8412 9.8412 9.8894 9.8894 10.0732 10.0732 10.0897 10.0897 10.1489 10.1489 10.8329 10.8329 11.2566 11.2566 12.1587 12.1587 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 0.7695 0.7695 0.4982 0.4982 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2056 ( 3113 PWs) bands (ev): -1.8702 -1.8702 1.7669 1.7669 3.4492 3.4492 5.5482 5.5482 5.9772 5.9772 6.0560 6.0560 6.4978 6.4978 7.3016 7.3016 7.3559 7.3559 7.6811 7.6811 7.7828 7.7828 7.8028 7.8028 8.4092 8.4092 8.4180 8.4180 9.8409 9.8409 9.8892 9.8892 10.0625 10.0625 10.0670 10.0670 10.1268 10.1268 10.7550 10.7550 11.2551 11.2551 11.6325 11.6325 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 0.8805 0.8805 0.8412 0.8412 0.0611 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4113 ( 3112 PWs) bands (ev): -1.1888 -1.1888 1.1023 1.1023 3.1158 3.1158 4.7177 4.7177 6.7087 6.7087 6.7814 6.7814 7.3378 7.3378 7.3549 7.3549 7.5226 7.5226 7.7882 7.7882 7.8260 7.8260 7.9407 7.9407 8.4609 8.4609 8.5135 8.5135 9.8267 9.8267 9.8722 9.8722 10.0205 10.0205 10.0400 10.0400 10.0805 10.0805 10.2186 10.2186 10.3696 10.3696 10.4130 10.4130 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 0.9938 0.9938 0.9746 0.9746 0.6619 0.6619 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6169 ( 3148 PWs) bands (ev): -0.4207 -0.4207 0.2645 0.2645 2.9827 2.9827 4.5174 4.5174 7.3504 7.3504 7.3505 7.3505 7.3813 7.3813 7.3939 7.3939 7.7256 7.7256 7.8638 7.8638 8.0316 8.0316 8.2357 8.2357 8.4913 8.4913 8.5776 8.5776 9.4237 9.4237 9.4267 9.4267 9.8244 9.8244 9.8818 9.8818 9.9278 9.9278 10.0003 10.0003 10.0294 10.0294 10.0679 10.0679 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 0.9986 0.9986 0.9882 0.9882 0.8318 0.8318 k = 0.0000 0.1925-0.0000 ( 3116 PWs) bands (ev): -1.8970 -1.8970 1.8347 1.8347 2.8756 2.8756 5.4070 5.4070 6.0477 6.0477 6.0882 6.0882 6.6034 6.6034 7.2225 7.2225 7.5737 7.5737 7.6009 7.6009 7.8056 7.8056 7.8828 7.8828 8.2478 8.2478 8.4839 8.4839 9.8043 9.8043 9.9550 9.9550 9.9876 9.9876 10.1097 10.1097 10.2969 10.2969 11.1940 11.1940 11.2626 11.2626 12.2676 12.2676 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 0.9999 0.9999 0.9994 0.9994 0.1866 0.1866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2056 ( 3125 PWs) bands (ev): -1.6616 -1.6616 1.7346 1.7346 2.8324 2.8324 5.5197 5.5197 5.6508 5.6508 5.9667 5.9667 6.7107 6.7107 7.5927 7.5927 7.6782 7.6782 7.7196 7.7196 7.7603 7.7603 7.8171 7.8171 8.2255 8.2255 8.4731 8.4731 9.8353 9.8353 9.9288 9.9288 10.0178 10.0178 10.0814 10.0814 10.1479 10.1479 11.2224 11.2224 11.2823 11.2823 11.6780 11.6781 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 0.9949 0.9949 0.6477 0.6477 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4113 ( 3123 PWs) bands (ev): -0.9939 -0.9939 1.2038 1.2038 2.7405 2.7405 4.6854 4.6854 6.2495 6.2495 6.3115 6.3115 7.1430 7.1430 7.4854 7.4854 7.5883 7.5883 7.9279 7.9279 7.9993 7.9993 8.0867 8.0867 8.2324 8.2324 8.4674 8.4674 9.8035 9.8035 9.8802 9.8802 9.9398 9.9398 10.0341 10.0341 10.1107 10.1107 10.3344 10.3344 10.4974 10.4974 10.6292 10.6292 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 0.9834 0.9834 0.1750 0.1750 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6169 ( 3134 PWs) bands (ev): -0.2644 -0.2644 0.4550 0.4550 2.6943 2.6943 4.4817 4.4817 6.6493 6.6493 6.8969 6.8969 6.9678 6.9678 7.2182 7.2182 7.8674 7.8674 8.0781 8.0781 8.1541 8.1541 8.2372 8.2372 8.2499 8.2499 8.4663 8.4663 9.4225 9.4225 9.4531 9.4531 9.8932 9.8932 9.9910 9.9910 10.0220 10.0220 10.0679 10.0679 10.1518 10.1518 10.2498 10.2498 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 0.9993 0.9993 0.9931 0.9931 0.8315 0.8315 0.0103 0.0103 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3132 PWs) bands (ev): -1.2771 -1.2771 1.0485 1.0485 2.1811 2.1811 4.9578 4.9578 6.2146 6.2146 6.2765 6.2765 7.0416 7.0416 7.0997 7.0997 7.6916 7.6916 7.7880 7.7880 7.9803 7.9803 8.0177 8.0177 8.2824 8.2824 8.7475 8.7475 9.5705 9.5705 9.6368 9.6368 10.0373 10.0373 10.1188 10.1188 10.8248 10.8248 11.3722 11.3722 11.4666 11.4666 12.7900 12.7901 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 0.9792 0.9792 0.1052 0.1052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2056 ( 3119 PWs) bands (ev): -1.0537 -1.0537 1.1607 1.1607 2.1474 2.1474 5.1940 5.1940 5.5215 5.5215 6.2046 6.2046 6.7833 6.7833 7.2570 7.2570 7.6932 7.6932 7.7181 7.7181 8.0840 8.0840 8.2247 8.2247 8.2795 8.2795 8.6999 8.6999 9.5627 9.5627 9.6973 9.6973 10.0474 10.0474 10.1051 10.1051 10.2762 10.2762 11.2686 11.2686 11.3542 11.3542 11.9046 11.9046 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 0.9570 0.9570 0.2433 0.2433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4113 ( 3117 PWs) bands (ev): -0.4352 -0.4352 1.2740 1.2740 2.0118 2.0118 4.5050 4.5050 5.8462 5.8462 6.0799 6.0799 6.4254 6.4254 7.0728 7.0728 7.4518 7.4518 8.0280 8.0280 8.2440 8.2440 8.3822 8.3822 8.5019 8.5019 8.6562 8.6562 9.4531 9.4531 9.6155 9.6155 9.8866 9.8866 10.0383 10.0383 10.1056 10.1056 10.2405 10.2405 10.6146 10.6146 11.1780 11.1780 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 0.9776 0.9776 0.2358 0.2358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6169 ( 3136 PWs) bands (ev): 0.1690 0.1690 0.9442 0.9442 2.0093 2.0093 4.1399 4.1399 5.9207 5.9207 6.2020 6.2020 6.5872 6.5872 6.8834 6.8834 7.2098 7.2098 8.0993 8.0993 8.4181 8.4181 8.5568 8.5568 8.5908 8.5908 8.6608 8.6608 9.2682 9.2682 9.4165 9.4165 9.6394 9.6394 9.9294 9.9294 10.0268 10.0268 10.1115 10.1115 10.1244 10.1244 10.7341 10.7341 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 0.9903 0.9903 0.1672 0.1672 0.0719 0.0719 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3112 PWs) bands (ev): -0.4927 -0.4927 0.0138 0.0138 2.1018 2.1018 4.7853 4.7853 6.2918 6.2918 6.4297 6.4297 6.9723 6.9723 7.3234 7.3234 7.6881 7.6881 7.7185 7.7185 7.8619 7.8619 8.1491 8.1491 8.4964 8.4964 9.0239 9.0239 9.3191 9.3191 9.4256 9.4256 9.9499 9.9499 10.1139 10.1139 11.4102 11.4102 11.4789 11.4789 11.5420 11.5420 12.1937 12.1937 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 0.1440 0.1440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2056 ( 3132 PWs) bands (ev): -0.2918 -0.2918 0.2006 0.2006 2.0840 2.0840 5.0208 5.0208 5.6270 5.6270 6.3433 6.3433 6.8103 6.8103 6.9154 6.9154 7.6551 7.6551 7.7097 7.7097 8.1795 8.1795 8.2876 8.2876 8.5239 8.5239 8.9913 8.9913 9.2183 9.2183 9.6120 9.6120 9.9520 9.9520 10.0928 10.0928 10.4304 10.4304 10.9791 10.9791 11.3839 11.3839 12.3581 12.3581 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 0.4423 0.4423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4113 ( 3132 PWs) bands (ev): 0.2166 0.2166 0.7130 0.7130 1.9090 1.9090 4.3870 4.3870 5.6760 5.6760 6.0156 6.0156 6.2019 6.2019 6.8241 6.8241 7.3607 7.3607 8.0386 8.0386 8.3085 8.3085 8.5957 8.5957 8.6510 8.6510 8.9854 8.9854 9.0968 9.0968 9.4346 9.4346 9.8590 9.8590 9.9552 9.9552 10.0564 10.0564 10.1999 10.1999 10.6475 10.6475 11.3217 11.3217 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 0.9999 0.9999 0.9203 0.9203 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6169 ( 3136 PWs) bands (ev): 0.5732 0.5732 1.2989 1.2989 1.4837 1.4837 3.7282 3.7282 5.6593 5.6593 6.1330 6.1330 6.4506 6.4506 6.7313 6.7313 6.8453 6.8453 8.1223 8.1223 8.6418 8.6418 8.6941 8.6941 8.8190 8.8190 8.8359 8.8359 9.0494 9.0494 9.4039 9.4039 9.4408 9.4408 9.8755 9.8755 9.9578 9.9578 10.0479 10.0479 10.1116 10.1116 10.8841 10.8841 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 0.9999 0.9999 0.9555 0.9555 0.1662 0.1662 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3116 PWs) bands (ev): -1.4800 -1.4800 1.6078 1.6078 1.9096 1.9096 5.2622 5.2622 6.2197 6.2197 6.2732 6.2732 6.8452 6.8452 7.1366 7.1366 7.4132 7.4132 7.8363 7.8363 8.0391 8.0391 8.0490 8.0490 8.1495 8.1495 8.6659 8.6659 9.6579 9.6579 9.8013 9.8013 9.9906 9.9906 10.0797 10.0797 10.6931 10.6931 11.2294 11.2294 11.5003 11.5003 12.7242 12.7242 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 0.9993 0.9993 0.6743 0.6743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2056 ( 3121 PWs) bands (ev): -1.2522 -1.2522 1.6024 1.6024 1.9893 1.9893 5.1606 5.1606 5.8844 5.8844 6.0558 6.0558 6.8077 6.8077 7.3711 7.3711 7.6904 7.6904 7.7484 7.7484 7.7693 7.7693 8.1337 8.1337 8.3387 8.3387 8.5871 8.5871 9.7193 9.7193 9.7628 9.7628 9.9485 9.9485 10.1105 10.1105 10.3051 10.3051 11.2623 11.2623 11.4248 11.4248 11.8296 11.8296 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 0.1778 0.1778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4113 ( 3124 PWs) bands (ev): -0.6156 -0.6156 1.3422 1.3422 2.1451 2.1451 4.5303 4.5303 5.9099 5.9099 5.9263 5.9263 6.9428 6.9428 7.3153 7.3153 7.4706 7.4706 7.8651 7.8651 8.0891 8.0891 8.2488 8.2488 8.4537 8.4537 8.6033 8.6033 9.5196 9.5196 9.7666 9.7666 9.9679 9.9679 9.9840 9.9840 10.1664 10.1664 10.2620 10.2620 10.5164 10.5164 11.0456 11.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6169 ( 3122 PWs) bands (ev): 0.0341 0.0341 0.7994 0.7994 2.2195 2.2195 4.3369 4.3369 5.8037 5.8037 6.1692 6.1692 6.8352 6.8352 7.0716 7.0716 7.5886 7.5886 8.1793 8.1793 8.2072 8.2072 8.2576 8.2576 8.4676 8.4676 8.7247 8.7247 9.3319 9.3319 9.4153 9.4153 9.7881 9.7881 9.9495 9.9495 9.9744 9.9744 10.1365 10.1365 10.2298 10.2298 10.6799 10.6799 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 0.9998 0.9998 0.0309 0.0309 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3134 PWs) bands (ev): -0.6888 -0.6888 0.5488 0.5488 1.5090 1.5090 5.3624 5.3624 6.3279 6.3279 6.4415 6.4415 6.9487 6.9487 7.1949 7.1949 7.3207 7.3207 7.8333 7.8333 7.8710 7.8710 8.0615 8.0615 8.6035 8.6035 8.9817 8.9817 9.3409 9.3409 9.4723 9.4723 9.9380 9.9380 10.1435 10.1435 11.3210 11.3210 11.4143 11.4143 11.5136 11.5136 12.3722 12.3722 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 0.0187 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2056 ( 3125 PWs) bands (ev): -0.4805 -0.4805 0.7086 0.7086 1.5817 1.5817 5.2749 5.2749 5.7620 5.7620 6.3164 6.3164 6.8261 6.8261 6.9529 6.9529 7.6224 7.6224 7.7189 7.7189 8.0571 8.0571 8.1253 8.1253 8.6516 8.6516 8.8960 8.8960 9.3769 9.3769 9.5137 9.5137 9.8688 9.8688 10.1694 10.1694 10.5688 10.5688 11.1313 11.1313 11.3794 11.3794 11.6096 11.6096 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.4113 ( 3119 PWs) bands (ev): 0.0746 0.0746 1.0873 1.0873 1.6463 1.6463 4.4783 4.4783 5.3268 5.3268 5.7859 5.7859 6.7345 6.7345 7.0007 7.0007 7.4422 7.4422 8.0093 8.0093 8.1593 8.1593 8.4309 8.4309 8.7349 8.7349 8.8967 8.8967 9.1711 9.1711 9.5391 9.5391 9.7511 9.7511 9.9969 9.9969 10.1023 10.1023 10.2654 10.2654 10.5241 10.5241 11.3792 11.3792 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 0.9989 0.9989 0.2827 0.2827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.6169 ( 3124 PWs) bands (ev): 0.5402 0.5402 1.2721 1.2721 1.5605 1.5605 3.9947 3.9947 5.1986 5.1986 5.4248 5.4248 6.8266 6.8266 7.1255 7.1255 7.1907 7.1907 8.1151 8.1151 8.3136 8.3136 8.4837 8.4837 8.8897 8.8897 9.0222 9.0222 9.1553 9.1553 9.4062 9.4062 9.5999 9.5999 9.8292 9.8292 9.8728 9.8728 9.9446 9.9446 10.2944 10.2944 11.0757 11.0757 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3138 PWs) bands (ev): 0.1353 0.1353 0.1418 0.1418 0.7383 0.7383 6.2630 6.2630 6.3702 6.3702 6.4006 6.4006 6.6930 6.6930 6.6932 6.6932 7.6568 7.6568 7.6654 7.6654 7.8259 7.8259 7.9548 7.9548 8.9883 8.9883 9.0675 9.0675 9.2776 9.2776 9.2889 9.2889 9.7665 9.7665 10.2914 10.2914 11.4744 11.4744 11.5214 11.5214 11.6156 11.6156 12.3346 12.3346 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 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 0.2056 ( 3138 PWs) bands (ev): 0.3149 0.3149 0.3212 0.3212 0.8842 0.8842 5.8216 5.8216 5.8402 5.8402 5.9654 5.9654 6.8463 6.8463 6.8553 6.8553 7.7426 7.7426 7.7509 7.7509 7.9708 7.9708 7.9806 7.9806 8.9558 8.9558 9.0057 9.0057 9.2875 9.2875 9.3310 9.3310 9.6863 9.6863 10.3045 10.3045 10.9816 10.9816 11.0120 11.0120 11.1181 11.1181 11.8104 11.8104 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 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 0.4113 ( 3129 PWs) bands (ev): 0.7542 0.7542 0.7601 0.7601 1.2352 1.2352 4.9063 4.9063 4.9191 4.9191 5.2342 5.2342 6.9745 6.9745 6.9857 6.9857 7.8203 7.8203 7.8295 7.8295 8.0368 8.0368 8.5831 8.5831 8.7976 8.7976 8.8201 8.8201 9.3603 9.3603 9.4275 9.4275 9.5276 9.5276 9.9940 9.9940 10.0375 10.0375 10.3385 10.3385 10.4624 10.4624 11.8033 11.8033 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 0.9991 0.9991 0.9788 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.6169 ( 3090 PWs) bands (ev): 1.0425 1.0425 1.0484 1.0484 1.4583 1.4583 4.4114 4.4114 4.4230 4.4230 4.8165 4.8165 7.0352 7.0352 7.0484 7.0484 7.8109 7.8109 7.8219 7.8219 8.0685 8.0685 8.7129 8.7129 8.7357 8.7357 9.3916 9.3916 9.3977 9.3977 9.4454 9.4454 9.4679 9.4679 9.7049 9.7049 9.7550 9.7550 9.7609 9.7609 10.3534 10.3534 11.4992 11.4992 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0896 ev ! total energy = -219.06983271 Ry Harris-Foulkes estimate = -219.06983272 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.34693338 Ry hartree contribution = 48.17015192 Ry xc contribution = -112.43531627 Ry ewald contribution = -131.45692651 Ry smearing contrib. (-TS) = -0.00080846 Ry convergence has been achieved in 12 iterations Writing output data file FeGe.save init_run : 1.08s CPU 1.27s WALL ( 1 calls) electrons : 26.56s CPU 27.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 1.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.22s CPU 22.93s WALL ( 12 calls) sum_band : 3.76s CPU 3.81s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.53s CPU 0.54s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 700 calls) cegterg : 21.15s CPU 21.56s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 336 calls) addusdens : 0.19s CPU 0.19s WALL ( 12 calls) Called by *egterg: h_psi : 13.10s CPU 13.32s WALL ( 1385 calls) s_psi : 1.14s CPU 1.05s WALL ( 1385 calls) g_psi : 0.01s CPU 0.03s WALL ( 1021 calls) cdiaghg : 5.96s CPU 6.13s WALL ( 1357 calls) cegterg:over : 0.56s CPU 0.59s WALL ( 1021 calls) cegterg:upda : 0.50s CPU 0.48s WALL ( 1021 calls) cegterg:last : 0.21s CPU 0.21s WALL ( 357 calls) cdiaghg:chol : 0.32s CPU 0.36s WALL ( 1357 calls) cdiaghg:inve : 0.17s CPU 0.17s WALL ( 1357 calls) cdiaghg:para : 0.38s CPU 0.37s WALL ( 2714 calls) Called by h_psi: h_psi:vloc : 10.92s CPU 11.06s WALL ( 1385 calls) h_psi:vnl : 2.16s CPU 2.22s WALL ( 1385 calls) add_vuspsi : 1.02s CPU 1.12s WALL ( 1385 calls) General routines calbec : 1.43s CPU 1.40s WALL ( 1721 calls) fft : 0.09s CPU 0.08s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 12.09s CPU 12.21s WALL ( 198848 calls) interpolate : 0.03s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 5.02s CPU 5.14s WALL ( 199335 calls) PWSCF : 29.80s CPU 32.33s WALL This run was terminated on: 18: 8:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=