Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:15 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 40 34 9 2026 1550 233 Max 41 35 10 2033 1575 242 Sum 1459 1237 349 73101 56361 8569 bravais-lattice index = 14 lattice parameter (alat) = 9.4278 a.u. unit-cell volume = 1179.7093 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 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)= 9.427843 celldm(2)= 1.000000 celldm(3)= 1.625576 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 1.625576 ) 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 0.615166 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 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 0.2050555), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2050555), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2050555), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2050555), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2050555), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2050555), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2050555), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2050555), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2050555), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2050555), wk = 0.1111111 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 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 = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 73101 G-vectors FFT dimensions: ( 48, 48, 75) Smooth grid: 56361 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 414, 86) NL pseudopotentials 1.06 Mb ( 207, 336) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2033) G-vector shells 0.01 Mb ( 874) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 414, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.88 Mb ( 336, 2, 86) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 71.98703, renormalised to 72.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 8.16E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.5 secs total energy = -429.46958801 Ry Harris-Foulkes estimate = -429.97554438 Ry estimated scf accuracy < 0.70241583 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 5.1 total cpu time spent up to now is 22.5 secs total energy = -428.14495922 Ry Harris-Foulkes estimate = -431.00246453 Ry estimated scf accuracy < 17.43654020 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 5.6 total cpu time spent up to now is 30.9 secs total energy = -429.64373995 Ry Harris-Foulkes estimate = -429.95136947 Ry estimated scf accuracy < 2.30984339 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-04, avg # of iterations = 1.5 total cpu time spent up to now is 34.8 secs total energy = -429.73337382 Ry Harris-Foulkes estimate = -429.75254281 Ry estimated scf accuracy < 0.19907927 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 4.6 total cpu time spent up to now is 39.8 secs total energy = -429.76398879 Ry Harris-Foulkes estimate = -429.76512468 Ry estimated scf accuracy < 0.00280562 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.90E-06, avg # of iterations = 10.5 total cpu time spent up to now is 51.7 secs total energy = -429.77795537 Ry Harris-Foulkes estimate = -429.78150833 Ry estimated scf accuracy < 0.04388920 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 6.8 total cpu time spent up to now is 58.6 secs total energy = -429.77823783 Ry Harris-Foulkes estimate = -429.77921788 Ry estimated scf accuracy < 0.01119816 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 2.1 total cpu time spent up to now is 62.7 secs total energy = -429.77847161 Ry Harris-Foulkes estimate = -429.77856432 Ry estimated scf accuracy < 0.00335763 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 1.0 total cpu time spent up to now is 66.4 secs total energy = -429.77832022 Ry Harris-Foulkes estimate = -429.77854024 Ry estimated scf accuracy < 0.00273164 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 70.2 secs total energy = -429.77836723 Ry Harris-Foulkes estimate = -429.77842715 Ry estimated scf accuracy < 0.00069874 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 5.8 total cpu time spent up to now is 76.9 secs total energy = -429.77860353 Ry Harris-Foulkes estimate = -429.77862339 Ry estimated scf accuracy < 0.00083278 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 80.7 secs total energy = -429.77851794 Ry Harris-Foulkes estimate = -429.77860937 Ry estimated scf accuracy < 0.00069450 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-07, avg # of iterations = 1.2 total cpu time spent up to now is 84.5 secs total energy = -429.77852883 Ry Harris-Foulkes estimate = -429.77855341 Ry estimated scf accuracy < 0.00007033 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-08, avg # of iterations = 5.4 total cpu time spent up to now is 92.6 secs total energy = -429.77855239 Ry Harris-Foulkes estimate = -429.77861117 Ry estimated scf accuracy < 0.00056157 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-08, avg # of iterations = 3.7 total cpu time spent up to now is 97.5 secs total energy = -429.77855994 Ry Harris-Foulkes estimate = -429.77856880 Ry estimated scf accuracy < 0.00008281 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 101.3 secs total energy = -429.77855787 Ry Harris-Foulkes estimate = -429.77856280 Ry estimated scf accuracy < 0.00002909 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 5.0 total cpu time spent up to now is 107.8 secs total energy = -429.77856686 Ry Harris-Foulkes estimate = -429.77857113 Ry estimated scf accuracy < 0.00004142 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -429.77856691 Ry Harris-Foulkes estimate = -429.77856791 Ry estimated scf accuracy < 0.00001164 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.4 total cpu time spent up to now is 115.4 secs total energy = -429.77856720 Ry Harris-Foulkes estimate = -429.77856733 Ry estimated scf accuracy < 0.00000487 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 4.4 total cpu time spent up to now is 120.2 secs total energy = -429.77856764 Ry Harris-Foulkes estimate = -429.77856766 Ry estimated scf accuracy < 0.00000137 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 5.4 total cpu time spent up to now is 126.8 secs total energy = -429.77856821 Ry Harris-Foulkes estimate = -429.77856823 Ry estimated scf accuracy < 0.00000015 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.5 total cpu time spent up to now is 131.4 secs total energy = -429.77856821 Ry Harris-Foulkes estimate = -429.77856822 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 4.8 total cpu time spent up to now is 138.7 secs total energy = -429.77856826 Ry Harris-Foulkes estimate = -429.77856824 Ry estimated scf accuracy < 0.00000019 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 1.1 total cpu time spent up to now is 142.5 secs total energy = -429.77856825 Ry Harris-Foulkes estimate = -429.77856826 Ry estimated scf accuracy < 0.00000031 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 1.0 total cpu time spent up to now is 146.2 secs total energy = -429.77856825 Ry Harris-Foulkes estimate = -429.77856825 Ry estimated scf accuracy < 0.00000027 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 1.0 total cpu time spent up to now is 150.0 secs total energy = -429.77856823 Ry Harris-Foulkes estimate = -429.77856825 Ry estimated scf accuracy < 0.00000024 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 1.5 total cpu time spent up to now is 153.9 secs total energy = -429.77856823 Ry Harris-Foulkes estimate = -429.77856823 Ry estimated scf accuracy < 0.00000011 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 1.0 total cpu time spent up to now is 157.6 secs total energy = -429.77856822 Ry Harris-Foulkes estimate = -429.77856823 Ry estimated scf accuracy < 0.00000010 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 4.2 total cpu time spent up to now is 162.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7067 PWs) bands (ev): 1.5379 1.5379 2.7021 2.7021 5.1260 5.1260 6.8141 6.8141 6.8333 6.8333 7.3765 7.3765 7.6965 7.6965 8.0160 8.0160 8.0380 8.0380 8.0418 8.0418 8.0723 8.0723 8.3156 8.3156 8.3290 8.3290 8.4395 8.4395 9.1839 9.1839 9.3129 9.3129 9.3130 9.3130 9.4671 9.4671 9.4852 9.4852 9.4950 9.4950 9.5024 9.5024 9.8455 9.8455 9.8550 9.8550 9.9699 9.9699 10.2690 10.2690 10.3029 10.3029 10.5670 10.5670 10.7865 10.7865 11.0801 11.0801 11.1415 11.1415 11.1858 11.1858 11.1918 11.1918 11.1979 11.1979 11.1996 11.1996 11.2732 11.2732 11.2906 11.2906 11.3210 11.3210 11.3722 11.3722 11.3991 11.3991 11.4555 11.4555 11.7806 11.7806 11.8378 11.8378 12.5609 12.5613 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 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.9996 0.9996 0.9199 0.9199 0.7617 0.7617 0.2551 0.2551 0.0078 0.0078 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2051 ( 7078 PWs) bands (ev): 1.7566 1.7566 2.3075 2.3075 5.6837 5.6837 6.6244 6.6244 6.9940 6.9940 7.0143 7.0143 7.4771 7.4771 7.5003 7.5003 7.8495 7.8495 7.9237 7.9237 8.3988 8.3988 8.7301 8.7301 8.8292 8.8292 8.8350 8.8350 9.1974 9.1974 9.1989 9.1989 9.2762 9.2762 9.3829 9.3829 9.3842 9.3842 9.3891 9.3891 9.4017 9.4017 9.6495 9.6495 10.1059 10.1059 10.1143 10.1143 10.6150 10.6150 10.6308 10.6308 10.6673 10.6673 10.7742 10.7742 10.8411 10.8411 10.8861 10.8861 11.0927 11.0927 11.1318 11.1318 11.1617 11.1617 11.1938 11.1938 11.2593 11.2593 11.2714 11.2714 11.3070 11.3070 11.3422 11.3422 11.3724 11.3724 11.4215 11.4215 11.5914 11.5914 11.6415 11.6415 12.5597 12.5603 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 0.9997 0.9997 0.9695 0.9695 0.9291 0.9291 0.4891 0.4891 0.0670 0.0670 0.0078 0.0078 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7071 PWs) bands (ev): 1.7098 1.7098 2.8066 2.8066 5.2514 5.2514 6.3332 6.3332 6.9848 6.9848 7.5656 7.5656 7.7063 7.7063 7.7491 7.7491 8.0321 8.0321 8.1328 8.1328 8.2719 8.2719 8.4044 8.4044 8.4252 8.4252 8.8435 8.8435 9.2127 9.2127 9.2792 9.2792 9.3366 9.3366 9.3406 9.3406 9.5257 9.5257 9.5832 9.5832 9.6091 9.6091 9.7837 9.7837 9.8110 9.8110 9.8517 9.8517 9.9636 9.9636 10.1318 10.1318 10.3439 10.3439 10.6064 10.6064 10.6733 10.6733 10.9291 10.9291 10.9896 10.9896 11.1367 11.1367 11.1959 11.1959 11.2279 11.2279 11.2775 11.2775 11.3218 11.3218 11.3908 11.3908 11.4221 11.4221 11.6081 11.6081 11.6424 11.6424 11.7797 11.7797 11.9062 11.9062 12.2857 12.2857 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 0.9997 0.9997 0.9969 0.9969 0.8933 0.8933 0.2439 0.2439 0.0020 0.0020 0.0002 0.0002 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 0.2051 ( 7055 PWs) bands (ev): 1.9179 1.9179 2.4388 2.4388 5.7651 5.7651 6.3648 6.3648 7.0584 7.0584 7.1589 7.1589 7.1923 7.1923 7.6210 7.6210 7.9898 7.9898 8.1185 8.1185 8.4575 8.4575 8.6417 8.6417 8.8796 8.8796 8.9398 8.9398 9.1229 9.1229 9.2138 9.2138 9.2959 9.2959 9.3886 9.3886 9.4370 9.4370 9.4790 9.4790 9.4943 9.4943 9.5766 9.5766 10.0961 10.0961 10.1237 10.1237 10.2727 10.2727 10.3941 10.3941 10.4799 10.4799 10.5788 10.5788 10.6113 10.6113 10.7313 10.7313 10.8555 10.8555 10.9403 10.9403 11.1865 11.1865 11.2248 11.2248 11.2802 11.2802 11.3272 11.3272 11.3604 11.3604 11.4181 11.4181 11.4943 11.4943 11.5101 11.5101 11.5796 11.5796 11.7207 11.7207 12.4186 12.4186 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 0.9999 0.9999 0.9975 0.9975 0.8723 0.8723 0.1783 0.1783 0.0185 0.0185 0.0003 0.0003 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 ( 7024 PWs) bands (ev): 2.0982 2.0982 3.0234 3.0234 5.5612 5.5612 5.8453 5.8453 7.1542 7.1542 7.3986 7.3986 7.5609 7.5609 7.7761 7.7761 8.3056 8.3056 8.3623 8.3623 8.5339 8.5339 8.6193 8.6193 8.8093 8.8093 8.8248 8.8248 9.0369 9.0369 9.1929 9.1929 9.3771 9.3771 9.3946 9.3946 9.5331 9.5331 9.5468 9.5468 9.6188 9.6188 9.6460 9.6460 9.7050 9.7050 9.8016 9.8016 9.9972 9.9972 10.1067 10.1067 10.2004 10.2004 10.2330 10.2330 10.2633 10.2633 10.3675 10.3675 10.4324 10.4324 10.9218 10.9218 11.0112 11.0112 11.2039 11.2039 11.2566 11.2566 11.2948 11.2948 11.3951 11.3951 11.4317 11.4317 11.5819 11.5819 11.7244 11.7244 12.0348 12.0348 12.1152 12.1152 12.2026 12.2026 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 0.9995 0.9995 0.9749 0.9749 0.7015 0.7015 0.0015 0.0015 0.0001 0.0001 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 0.2051 ( 7045 PWs) bands (ev): 2.2771 2.2771 2.7202 2.7202 5.9911 5.9911 6.0339 6.0339 6.7984 6.7984 7.0781 7.0781 7.5476 7.5476 7.9320 7.9320 8.1134 8.1134 8.2826 8.2826 8.4977 8.4977 8.5720 8.5720 8.9378 8.9378 8.9481 8.9481 9.2381 9.2381 9.2541 9.2541 9.3548 9.3548 9.4228 9.4228 9.4641 9.4641 9.5663 9.5663 9.5711 9.5711 9.6586 9.6586 9.8205 9.8205 9.9731 9.9731 10.0170 10.0170 10.1145 10.1145 10.1690 10.1690 10.2142 10.2142 10.2474 10.2474 10.2789 10.2789 10.3382 10.3382 10.7325 10.7325 11.1210 11.1210 11.1793 11.1793 11.2778 11.2778 11.3151 11.3151 11.3451 11.3451 11.3651 11.3651 11.5588 11.5588 11.6863 11.6863 11.9150 11.9150 12.1107 12.1107 12.3114 12.3114 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 0.9999 0.9999 0.8912 0.8912 0.3444 0.3444 0.0550 0.0550 0.0132 0.0132 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 ( 7048 PWs) bands (ev): 2.3227 2.3227 3.1351 3.1351 5.6649 5.6649 5.7681 5.7681 7.0350 7.0350 7.3194 7.3194 7.7220 7.7220 7.9066 7.9066 8.4458 8.4458 8.4699 8.4699 8.4943 8.4943 8.5054 8.5054 8.6981 8.6981 9.0071 9.0071 9.1070 9.1070 9.2979 9.2979 9.3576 9.3576 9.4296 9.4296 9.4350 9.4350 9.4665 9.4665 9.6061 9.6061 9.7323 9.7323 9.7858 9.7858 9.8155 9.8155 9.8404 9.8404 9.8842 9.8842 9.9030 9.9030 10.0866 10.0866 10.1844 10.1844 10.3884 10.3884 10.4642 10.4642 10.6141 10.6141 10.8586 10.8586 11.1628 11.1628 11.2822 11.2822 11.3143 11.3143 11.3376 11.3376 11.3927 11.3927 11.5773 11.5773 11.8189 11.8189 11.9143 11.9143 12.0086 12.0086 12.3276 12.3279 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 0.8551 0.8551 0.3588 0.3588 0.0914 0.0914 0.0018 0.0018 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 0.2051 ( 7026 PWs) bands (ev): 2.4803 2.4803 2.8709 2.8709 5.9207 5.9207 6.2274 6.2274 6.5493 6.5493 7.0233 7.0233 7.8331 7.8331 8.1091 8.1091 8.1249 8.1249 8.2509 8.2509 8.4378 8.4378 8.7177 8.7177 8.8931 8.8931 9.0620 9.0620 9.1158 9.1158 9.2821 9.2821 9.3823 9.3823 9.4043 9.4043 9.5051 9.5051 9.5673 9.5673 9.6544 9.6544 9.6683 9.6683 9.7032 9.7032 9.8469 9.8469 9.8929 9.8929 9.9509 9.9509 10.0006 10.0006 10.0449 10.0449 10.0721 10.0721 10.0913 10.0913 10.2577 10.2577 10.5880 10.5880 11.1395 11.1395 11.2107 11.2107 11.2755 11.2755 11.3178 11.3178 11.3397 11.3397 11.3943 11.3943 11.5463 11.5463 11.7548 11.7548 11.7907 11.7907 12.1524 12.1524 12.3293 12.3293 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 0.9991 0.9991 0.9061 0.9061 0.3017 0.3017 0.0794 0.0794 0.0016 0.0016 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 ( 7047 PWs) bands (ev): 1.9911 1.9911 2.9661 2.9661 5.4776 5.4776 5.9929 5.9929 7.2037 7.2037 7.2672 7.2672 7.7359 7.7359 7.8799 7.8799 7.9254 7.9254 8.2627 8.2627 8.4778 8.4778 8.5271 8.5271 8.7200 8.7200 9.0519 9.0519 9.0570 9.0570 9.1825 9.1825 9.2652 9.2652 9.4782 9.4782 9.5736 9.5736 9.6069 9.6069 9.6214 9.6214 9.7748 9.7748 9.7898 9.7898 9.7991 9.7991 9.8927 9.8927 9.9176 9.9176 10.2030 10.2030 10.3245 10.3245 10.3484 10.3484 10.5313 10.5313 10.6140 10.6140 11.1085 11.1085 11.1328 11.1328 11.1802 11.1802 11.2367 11.2367 11.2407 11.2407 11.2870 11.2870 11.4934 11.4934 11.6912 11.6912 11.7826 11.7826 11.9919 11.9919 12.0634 12.0634 12.0971 12.0971 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 0.9999 0.9999 0.9941 0.9941 0.9920 0.9920 0.8065 0.8065 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 0.2051 ( 7051 PWs) bands (ev): 2.1789 2.1789 2.6449 2.6449 5.9251 5.9251 6.1358 6.1358 6.9402 6.9402 7.1354 7.1354 7.3738 7.3738 7.7709 7.7709 8.0863 8.0863 8.2757 8.2757 8.4942 8.4942 8.5067 8.5067 8.9225 8.9225 8.9722 8.9722 9.0226 9.0226 9.2631 9.2631 9.4133 9.4133 9.4940 9.4940 9.5334 9.5334 9.5426 9.5426 9.5712 9.5712 9.6190 9.6190 9.9390 9.9390 9.9943 9.9943 10.0493 10.0493 10.0545 10.0545 10.2550 10.2550 10.2915 10.2915 10.3745 10.3745 10.4343 10.4343 10.5346 10.5346 10.9069 10.9069 11.0365 11.0365 11.1003 11.1003 11.2492 11.2492 11.2869 11.2869 11.3423 11.3423 11.4503 11.4503 11.5856 11.5856 11.7954 11.7954 11.8341 11.8341 11.9164 11.9164 12.3625 12.3626 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 0.9853 0.9853 0.8076 0.8076 0.0665 0.0665 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 ( 7034 PWs) bands (ev): 2.3041 2.3041 3.1249 3.1249 5.7872 5.7872 5.8622 5.8622 7.1498 7.1498 7.1788 7.1788 7.6517 7.6517 7.8351 7.8351 8.0608 8.0608 8.1765 8.1765 8.5940 8.5940 8.7850 8.7850 8.8379 8.8379 9.0141 9.0141 9.1144 9.1144 9.1628 9.1628 9.2167 9.2167 9.4701 9.4701 9.5081 9.5081 9.5623 9.5623 9.6872 9.6872 9.6936 9.6936 9.7852 9.7852 9.8154 9.8154 9.8969 9.8969 9.9979 9.9979 10.0393 10.0393 10.0548 10.0548 10.1267 10.1267 10.3860 10.3860 10.4473 10.4473 10.7555 10.7555 10.9203 10.9203 11.1401 11.1401 11.1730 11.1730 11.2310 11.2310 11.2787 11.2787 11.4185 11.4185 11.6029 11.6029 11.9890 11.9890 12.0291 12.0291 12.1789 12.1789 12.1925 12.1925 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 0.9999 0.9999 0.9961 0.9961 0.8844 0.8844 0.0003 0.0003 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 0.2051 ( 7042 PWs) bands (ev): 2.4636 2.4636 2.8584 2.8584 6.0902 6.0902 6.2253 6.2253 6.7660 6.7660 7.1256 7.1256 7.4557 7.4557 7.7870 7.7870 8.0896 8.0896 8.1921 8.1921 8.4739 8.4739 8.6359 8.6359 8.8775 8.8775 8.9852 8.9852 9.0748 9.0748 9.3310 9.3310 9.4369 9.4369 9.4752 9.4752 9.5030 9.5030 9.5524 9.5524 9.7033 9.7033 9.7296 9.7296 9.7911 9.7911 9.8688 9.8688 9.8905 9.8905 9.9404 9.9404 10.0428 10.0428 10.0791 10.0791 10.1064 10.1064 10.1640 10.1640 10.4629 10.4629 10.7029 10.7029 10.9338 10.9338 11.0788 11.0788 11.1893 11.1893 11.2606 11.2606 11.2867 11.2867 11.5631 11.5631 11.6490 11.6490 11.8205 11.8205 12.0073 12.0073 12.1421 12.1421 12.2686 12.2686 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 0.9998 0.9998 0.9667 0.9667 0.8094 0.8094 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 ( 7032 PWs) bands (ev): 2.3982 2.3982 3.1676 3.1676 5.9537 5.9537 6.3760 6.3760 6.4140 6.4140 7.5657 7.5657 7.5997 7.5997 7.7725 7.7725 7.7749 7.7749 7.8966 7.8966 8.7280 8.7280 8.8867 8.8867 8.9695 8.9695 8.9903 8.9903 9.0547 9.0547 9.0606 9.0606 9.3761 9.3761 9.4944 9.4944 9.5001 9.5001 9.5772 9.5772 9.5999 9.5999 9.6510 9.6510 9.7970 9.7970 9.8153 9.8153 9.9651 9.9651 9.9917 9.9917 10.0123 10.0123 10.0321 10.0321 10.0957 10.0957 10.5239 10.5239 10.5982 10.5982 10.6417 10.6417 10.7945 10.7945 10.9562 10.9562 10.9872 10.9872 11.2782 11.2782 11.3160 11.3160 11.5649 11.5649 11.5653 11.5653 12.1412 12.1412 12.1524 12.1524 12.1839 12.1839 12.3183 12.3183 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 0.8884 0.8884 0.3301 0.3301 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 0.2051 ( 7038 PWs) bands (ev): 2.5480 2.5480 2.9187 2.9187 6.4401 6.4401 6.5962 6.5962 6.6352 6.6352 7.1739 7.1739 7.2068 7.2068 7.3701 7.3701 7.9296 7.9296 7.9306 7.9306 8.6519 8.6519 8.6614 8.6614 8.8880 8.8880 8.9127 8.9127 9.2829 9.2829 9.3006 9.3006 9.3213 9.3213 9.4714 9.4714 9.4723 9.4723 9.5935 9.5935 9.7518 9.7518 9.7572 9.7572 9.7909 9.7909 9.8641 9.8641 9.8719 9.8719 9.9188 9.9188 10.0464 10.0464 10.0628 10.0628 10.2652 10.2652 10.2846 10.2846 10.3199 10.3199 10.6419 10.6419 10.9658 10.9658 10.9917 10.9917 10.9966 10.9966 11.3050 11.3050 11.3155 11.3155 11.6486 11.6486 11.7013 11.7013 11.7470 11.7470 12.2060 12.2060 12.2190 12.2190 12.3108 12.3108 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 0.5261 0.5261 0.3388 0.3388 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 0.1925-0.2051 ( 7055 PWs) bands (ev): 1.9179 1.9179 2.4388 2.4388 5.7651 5.7651 6.3648 6.3648 7.0584 7.0584 7.1589 7.1589 7.1923 7.1923 7.6210 7.6210 7.9898 7.9898 8.1185 8.1185 8.4575 8.4575 8.6416 8.6416 8.8796 8.8796 8.9398 8.9398 9.1229 9.1229 9.2138 9.2138 9.2959 9.2959 9.3886 9.3886 9.4370 9.4370 9.4790 9.4790 9.4943 9.4943 9.5766 9.5766 10.0961 10.0961 10.1237 10.1237 10.2727 10.2727 10.3941 10.3941 10.4799 10.4799 10.5789 10.5789 10.6113 10.6113 10.7313 10.7313 10.8555 10.8555 10.9403 10.9403 11.1865 11.1865 11.2248 11.2248 11.2802 11.2802 11.3272 11.3272 11.3604 11.3604 11.4182 11.4182 11.4943 11.4943 11.5101 11.5101 11.5796 11.5796 11.7207 11.7207 12.4186 12.4186 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 0.9999 0.9999 0.9975 0.9975 0.8723 0.8723 0.1783 0.1783 0.0185 0.0185 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2051 ( 7045 PWs) bands (ev): 2.2771 2.2771 2.7202 2.7202 5.9911 5.9911 6.0339 6.0339 6.7984 6.7984 7.0781 7.0781 7.5476 7.5476 7.9320 7.9320 8.1134 8.1134 8.2826 8.2826 8.4977 8.4977 8.5720 8.5720 8.9378 8.9378 8.9481 8.9481 9.2381 9.2381 9.2541 9.2541 9.3548 9.3548 9.4228 9.4228 9.4640 9.4640 9.5663 9.5663 9.5711 9.5711 9.6586 9.6586 9.8205 9.8205 9.9731 9.9731 10.0170 10.0170 10.1145 10.1145 10.1690 10.1690 10.2142 10.2142 10.2474 10.2474 10.2789 10.2789 10.3382 10.3382 10.7325 10.7325 11.1210 11.1210 11.1793 11.1793 11.2778 11.2778 11.3151 11.3151 11.3451 11.3451 11.3651 11.3651 11.5588 11.5588 11.6863 11.6863 11.9150 11.9150 12.1106 12.1106 12.3114 12.3114 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 0.9999 0.9999 0.8913 0.8913 0.3444 0.3444 0.0550 0.0550 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2051 ( 7042 PWs) bands (ev): 2.4636 2.4636 2.8584 2.8584 6.0902 6.0902 6.2253 6.2253 6.7660 6.7660 7.1256 7.1256 7.4557 7.4557 7.7870 7.7870 8.0896 8.0896 8.1920 8.1920 8.4739 8.4739 8.6359 8.6359 8.8775 8.8775 8.9852 8.9852 9.0748 9.0748 9.3310 9.3310 9.4369 9.4369 9.4752 9.4752 9.5030 9.5030 9.5523 9.5523 9.7033 9.7033 9.7296 9.7296 9.7911 9.7911 9.8687 9.8687 9.8905 9.8905 9.9404 9.9404 10.0428 10.0428 10.0791 10.0791 10.1064 10.1064 10.1640 10.1640 10.4629 10.4629 10.7029 10.7029 10.9338 10.9338 11.0788 11.0788 11.1893 11.1893 11.2606 11.2606 11.2867 11.2867 11.5631 11.5631 11.6490 11.6490 11.8205 11.8205 12.0073 12.0073 12.1421 12.1421 12.2686 12.2686 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 0.9998 0.9998 0.9667 0.9667 0.8094 0.8094 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 11.3064 ev ! total energy = -429.77856822 Ry Harris-Foulkes estimate = -429.77856823 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.54559243 Ry hartree contribution = 87.58844088 Ry xc contribution = -223.05085311 Ry ewald contribution = -275.76884205 Ry smearing contrib. (-TS) = -0.00172151 Ry convergence has been achieved in 29 iterations Writing output data file Zr2Fe3Si.save init_run : 3.25s CPU 3.37s WALL ( 1 calls) electrons : 155.74s CPU 157.55s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 3.00s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 131.25s CPU 132.78s WALL ( 30 calls) sum_band : 20.77s CPU 20.97s WALL ( 30 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 30 calls) v_h : 0.01s CPU 0.01s WALL ( 30 calls) v_xc : 0.12s CPU 0.13s WALL ( 30 calls) newd : 3.45s CPU 3.48s WALL ( 30 calls) mix_rho : 0.13s CPU 0.13s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.59s WALL ( 1037 calls) cegterg : 122.14s CPU 123.44s WALL ( 510 calls) Called by sum_band: sum_band:bec : 4.88s CPU 4.88s WALL ( 510 calls) addusdens : 1.60s CPU 1.62s WALL ( 30 calls) Called by *egterg: h_psi : 72.28s CPU 73.27s WALL ( 2140 calls) s_psi : 11.89s CPU 11.88s WALL ( 2140 calls) g_psi : 0.18s CPU 0.18s WALL ( 1613 calls) cdiaghg : 25.83s CPU 26.21s WALL ( 2106 calls) cegterg:over : 4.90s CPU 4.92s WALL ( 1613 calls) cegterg:upda : 4.06s CPU 4.08s WALL ( 1613 calls) cegterg:last : 2.08s CPU 2.07s WALL ( 571 calls) cdiaghg:chol : 1.51s CPU 1.56s WALL ( 2106 calls) cdiaghg:inve : 1.07s CPU 1.06s WALL ( 2106 calls) cdiaghg:para : 1.80s CPU 1.99s WALL ( 4212 calls) Called by h_psi: h_psi:vloc : 52.24s CPU 53.11s WALL ( 2140 calls) h_psi:vnl : 19.77s CPU 19.88s WALL ( 2140 calls) add_vuspsi : 10.84s CPU 10.92s WALL ( 2140 calls) General routines calbec : 12.20s CPU 12.29s WALL ( 2650 calls) fft : 0.32s CPU 0.32s WALL ( 924 calls) ffts : 0.06s CPU 0.05s WALL ( 240 calls) fftw : 58.16s CPU 59.09s WALL ( 560812 calls) interpolate : 0.14s CPU 0.13s WALL ( 240 calls) Parallel routines fft_scatter : 19.00s CPU 19.62s WALL ( 561976 calls) PWSCF : 2m42.38s CPU 2m45.68s WALL This run was terminated on: 18:16: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=