Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:12 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 32 23 6 1418 845 130 Max 33 24 7 1423 864 141 Sum 1177 829 241 51121 30755 4895 bravais-lattice index = 14 lattice parameter (alat) = 7.5400 a.u. unit-cell volume = 730.5521 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 258.0000 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)= 7.540007 celldm(2)= 1.000000 celldm(3)= 1.704261 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.704261 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.586765 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1466912), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2933824), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1466912), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2933824), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1466912), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2933824), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1466912), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2933824), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1466912), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2933824), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1466912), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2933824), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1466912), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2933824), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1466912), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2933824), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1466912), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2933824), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1466912), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2933824), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 51121 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 30755 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 236, 56) NL pseudopotentials 0.37 Mb ( 118, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1421) G-vector shells 0.01 Mb ( 670) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 236, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.35 Mb ( 204, 2, 56) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.98969, renormalised to 46.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 40.3 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 8.0 secs total energy = -311.65866642 Ry Harris-Foulkes estimate = -312.75959009 Ry estimated scf accuracy < 1.32127738 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 6.6 total cpu time spent up to now is 13.9 secs total energy = -306.90394986 Ry Harris-Foulkes estimate = -320.14430393 Ry estimated scf accuracy < 107.83084002 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 5.9 total cpu time spent up to now is 19.8 secs total energy = -312.46494587 Ry Harris-Foulkes estimate = -312.70545727 Ry estimated scf accuracy < 1.72023895 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs total energy = -312.58915387 Ry Harris-Foulkes estimate = -312.60727404 Ry estimated scf accuracy < 0.07230304 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.4 total cpu time spent up to now is 25.9 secs total energy = -312.59072043 Ry Harris-Foulkes estimate = -312.59761924 Ry estimated scf accuracy < 0.02124526 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 2.7 total cpu time spent up to now is 29.4 secs total energy = -312.59332964 Ry Harris-Foulkes estimate = -312.59381286 Ry estimated scf accuracy < 0.00188500 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 4.3 total cpu time spent up to now is 33.6 secs total energy = -312.59367358 Ry Harris-Foulkes estimate = -312.59370728 Ry estimated scf accuracy < 0.00010943 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 3.7 total cpu time spent up to now is 37.3 secs total energy = -312.59367956 Ry Harris-Foulkes estimate = -312.59369766 Ry estimated scf accuracy < 0.00003892 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 2.5 total cpu time spent up to now is 40.8 secs total energy = -312.59368828 Ry Harris-Foulkes estimate = -312.59368894 Ry estimated scf accuracy < 0.00000397 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-09, avg # of iterations = 2.2 total cpu time spent up to now is 43.8 secs total energy = -312.59368873 Ry Harris-Foulkes estimate = -312.59368882 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-10, avg # of iterations = 4.0 total cpu time spent up to now is 48.0 secs total energy = -312.59368880 Ry Harris-Foulkes estimate = -312.59368883 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 1.2 total cpu time spent up to now is 50.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -31.0543 -31.0543 -31.0171 -31.0171 -12.1068 -12.1068 -11.9821 -11.9821 -10.7113 -10.7113 -10.6640 -10.6640 -10.5400 -10.5400 -10.5373 -10.5373 1.5244 1.5244 3.4641 3.4641 6.6727 6.6727 7.9438 7.9438 8.4899 8.4899 8.4958 8.4958 9.0527 9.0527 9.2598 9.2598 9.6620 9.6620 9.6753 9.6753 10.5076 10.5076 11.0158 11.0158 11.0395 11.0395 11.2230 11.2230 11.3586 11.3586 11.7615 11.7615 11.8885 11.8885 12.1183 12.1183 13.5544 13.5544 13.6451 13.6451 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 0.9721 0.9721 0.8588 0.8588 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 0.1467 ( 3868 PWs) bands (ev): -31.0542 -31.0542 -31.0173 -31.0173 -12.1051 -12.1051 -11.9842 -11.9842 -10.7066 -10.7066 -10.6641 -10.6641 -10.5459 -10.5459 -10.5373 -10.5373 1.6528 1.6528 3.3050 3.3050 6.7232 6.7232 7.6644 7.6644 8.5148 8.5148 8.5217 8.5217 9.0562 9.0562 9.4215 9.4215 9.6172 9.6172 9.6291 9.6291 10.6994 10.6994 10.9372 10.9372 11.0318 11.0318 11.0601 11.0601 11.2545 11.2545 11.2848 11.2848 11.8886 11.8886 12.7906 12.7906 13.3430 13.3430 13.4227 13.4227 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 0.9999 0.9999 0.9147 0.9147 0.5721 0.5721 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 0.0000-0.2934 ( 3868 PWs) bands (ev): -31.0540 -31.0540 -31.0175 -31.0175 -12.1032 -12.1032 -11.9863 -11.9863 -10.7015 -10.7015 -10.6642 -10.6642 -10.5521 -10.5521 -10.5372 -10.5372 1.8143 1.8143 3.1070 3.1070 6.9977 6.9977 7.1764 7.1764 8.5420 8.5420 8.5500 8.5500 9.0599 9.0599 9.5693 9.5693 9.5802 9.5802 9.7077 9.7077 10.3760 10.3760 10.7978 10.7978 11.0559 11.0559 11.0826 11.0826 11.2458 11.2458 11.3700 11.3700 11.8894 11.8894 13.1147 13.1147 13.1563 13.1563 13.2305 13.2305 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 0.6469 0.6469 0.2045 0.2045 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 0.1429-0.0000 ( 3840 PWs) bands (ev): -31.0514 -31.0514 -31.0178 -31.0178 -12.1071 -12.1071 -11.9952 -11.9952 -10.7106 -10.7106 -10.6746 -10.6746 -10.5571 -10.5571 -10.5379 -10.5379 1.7100 1.7100 3.5454 3.5454 6.8649 6.8649 7.9780 7.9780 8.3293 8.3293 8.4729 8.4729 8.7645 8.7645 9.1413 9.1413 9.5027 9.5027 10.0009 10.0009 10.4835 10.4835 10.7763 10.7763 10.8743 10.8743 11.1006 11.1006 11.3189 11.3189 11.6185 11.6185 12.0728 12.0728 12.1106 12.1106 13.0687 13.0687 13.0859 13.0859 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 0.0637 0.0637 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 0.1429 0.1467 ( 3849 PWs) bands (ev): -31.0512 -31.0512 -31.0180 -31.0180 -12.1055 -12.1055 -11.9970 -11.9970 -10.7071 -10.7071 -10.6751 -10.6751 -10.5582 -10.5582 -10.5406 -10.5406 1.8288 1.8288 3.4134 3.4134 6.8687 6.8687 7.6943 7.6943 8.3873 8.3873 8.5071 8.5071 8.8018 8.8018 9.1387 9.1387 9.4501 9.4501 10.0112 10.0112 10.6169 10.6169 10.7598 10.7598 10.8955 10.8955 10.9783 10.9783 11.1485 11.1485 11.4354 11.4354 12.0226 12.0226 12.7468 12.7468 12.8689 12.8689 13.3711 13.3711 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 0.9982 0.9982 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2934 ( 3844 PWs) bands (ev): -31.0510 -31.0510 -31.0181 -31.0181 -12.1040 -12.1040 -11.9989 -11.9989 -10.7033 -10.7033 -10.6758 -10.6758 -10.5596 -10.5596 -10.5430 -10.5430 1.9759 1.9759 3.2465 3.2465 7.1531 7.1531 7.1593 7.1593 8.4368 8.4368 8.5458 8.5458 8.8368 8.8368 9.1368 9.1368 9.3912 9.3912 10.1516 10.1516 10.3192 10.3192 10.7804 10.7804 10.9245 10.9245 10.9652 10.9652 11.1418 11.1418 11.5144 11.5144 11.9875 11.9875 12.7114 12.7114 13.1622 13.1622 13.3651 13.3652 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 0.9993 0.9993 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3848 PWs) bands (ev): -31.0436 -31.0436 -31.0204 -31.0204 -12.1050 -12.1050 -12.0284 -12.0284 -10.7235 -10.7235 -10.6854 -10.6854 -10.5881 -10.5881 -10.5423 -10.5423 2.2243 2.2243 3.6761 3.6761 7.3748 7.3748 7.5525 7.5525 7.9388 7.9388 8.4649 8.4649 8.6590 8.6590 9.1340 9.1340 9.3707 9.3707 10.1309 10.1309 10.3189 10.3189 10.4488 10.4488 10.5195 10.5195 10.8273 10.8273 10.9068 10.9068 11.1408 11.1408 12.2436 12.2436 12.4330 12.4330 12.6045 12.6045 12.9052 12.9052 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1467 ( 3842 PWs) bands (ev): -31.0435 -31.0435 -31.0205 -31.0205 -12.1042 -12.1042 -12.0297 -12.0297 -10.7232 -10.7232 -10.6865 -10.6865 -10.5862 -10.5862 -10.5433 -10.5433 2.3184 2.3184 3.6209 3.6209 6.9672 6.9672 7.6825 7.6825 7.9835 7.9835 8.5024 8.5024 8.5836 8.5836 9.0844 9.0844 9.3715 9.3715 10.0996 10.0996 10.3510 10.3510 10.5385 10.5385 10.5512 10.5512 10.8254 10.8254 10.8595 10.8595 11.6002 11.6002 12.0385 12.0385 12.2490 12.2490 12.5258 12.5258 13.4302 13.4302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2934 ( 3848 PWs) bands (ev): -31.0434 -31.0434 -31.0206 -31.0206 -12.1033 -12.1033 -12.0311 -12.0311 -10.7229 -10.7229 -10.6879 -10.6879 -10.5840 -10.5840 -10.5446 -10.5446 2.4298 2.4298 3.5429 3.5429 6.8096 6.8096 7.4683 7.4683 8.1360 8.1360 8.5148 8.5148 8.5544 8.5544 9.0333 9.0333 9.3638 9.3638 10.0472 10.0472 10.3335 10.3335 10.5788 10.5788 10.6461 10.6461 10.8134 10.8134 11.0762 11.0762 11.6864 11.6864 11.9265 11.9265 12.0861 12.0861 13.0662 13.0662 13.2032 13.2032 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 0.2917 0.2917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3842 PWs) bands (ev): -31.0341 -31.0341 -31.0258 -31.0258 -12.0935 -12.0935 -12.0664 -12.0664 -10.7303 -10.7303 -10.7110 -10.7110 -10.5831 -10.5831 -10.5594 -10.5594 2.9274 2.9274 3.5221 3.5221 7.1421 7.1421 7.3419 7.3419 8.2324 8.2324 8.5490 8.5490 8.7769 8.7769 8.7934 8.7934 9.6907 9.6907 9.8509 9.8509 9.9878 9.9878 10.0987 10.0987 10.3183 10.3183 10.5329 10.5329 10.7202 10.7202 10.7646 10.7646 12.1040 12.1040 12.1274 12.1274 13.4383 13.4383 13.5016 13.5016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1467 ( 3839 PWs) bands (ev): -31.0340 -31.0340 -31.0258 -31.0258 -12.0934 -12.0934 -12.0671 -12.0671 -10.7315 -10.7315 -10.7129 -10.7129 -10.5805 -10.5805 -10.5584 -10.5584 2.9913 2.9913 3.5475 3.5475 6.7977 6.7977 7.2047 7.2047 8.3482 8.3482 8.5684 8.5684 8.7351 8.7351 8.7623 8.7623 9.7041 9.7041 9.9369 9.9369 10.0888 10.0888 10.1324 10.1324 10.3790 10.3790 10.4934 10.4934 10.9088 10.9088 11.1641 11.1641 11.9073 11.9073 11.9391 11.9391 12.8965 12.8965 13.4172 13.4172 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2934 ( 3828 PWs) bands (ev): -31.0340 -31.0340 -31.0258 -31.0258 -12.0934 -12.0934 -12.0677 -12.0677 -10.7325 -10.7325 -10.7148 -10.7148 -10.5778 -10.5778 -10.5575 -10.5575 3.0624 3.0624 3.5695 3.5695 6.5612 6.5612 7.0232 7.0232 8.4287 8.4287 8.5907 8.5907 8.6673 8.6673 8.7432 8.7432 9.7146 9.7146 10.0145 10.0145 10.1413 10.1413 10.2296 10.2296 10.3547 10.3547 10.4649 10.4649 11.3627 11.3627 11.6681 11.6681 11.7694 11.7694 11.7793 11.7793 12.4809 12.4809 12.6366 12.6366 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 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 = 0.1429 0.1429-0.0000 ( 3829 PWs) bands (ev): -31.0486 -31.0486 -31.0183 -31.0183 -12.1074 -12.1074 -12.0071 -12.0071 -10.7101 -10.7101 -10.6836 -10.6836 -10.5721 -10.5721 -10.5416 -10.5416 1.8847 1.8847 3.6155 3.6155 7.0536 7.0536 8.0977 8.0977 8.1038 8.1038 8.4278 8.4278 8.5781 8.5781 9.1793 9.1793 9.3615 9.3615 10.0531 10.0531 10.4361 10.4361 10.6029 10.6029 10.7541 10.7541 11.0093 11.0093 11.3190 11.3190 11.6066 11.6066 11.8849 11.8849 12.1237 12.1237 12.3438 12.3438 13.2540 13.2540 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 0.9825 0.9825 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 = 0.1429 0.1429 0.1467 ( 3844 PWs) bands (ev): -31.0484 -31.0484 -31.0185 -31.0185 -12.1061 -12.1061 -12.0087 -12.0087 -10.7077 -10.7077 -10.6841 -10.6841 -10.5719 -10.5719 -10.5442 -10.5442 1.9958 1.9958 3.5052 3.5052 7.0188 7.0188 7.7629 7.7629 8.2200 8.2200 8.4362 8.4362 8.6080 8.6080 9.1780 9.1780 9.2974 9.2974 10.1000 10.1000 10.5416 10.5416 10.6907 10.6907 10.7990 10.7990 10.9416 10.9416 11.1316 11.1316 11.1926 11.1926 12.1073 12.1073 12.5457 12.5457 12.6326 12.6326 13.0720 13.0720 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 0.9999 0.9999 0.0070 0.0070 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2934 ( 3862 PWs) bands (ev): -31.0483 -31.0483 -31.0186 -31.0186 -12.1048 -12.1048 -12.0104 -12.0104 -10.7051 -10.7051 -10.6849 -10.6849 -10.5716 -10.5716 -10.5469 -10.5469 2.1316 2.1316 3.3635 3.3635 7.2255 7.2255 7.2777 7.2777 8.2772 8.2772 8.4484 8.4484 8.6343 8.6343 9.1851 9.1851 9.2140 9.2140 10.2582 10.2582 10.3991 10.3991 10.5982 10.5982 10.8120 10.8120 10.8827 10.8827 11.0707 11.0707 11.4651 11.4651 12.0906 12.0906 12.3606 12.3606 13.1449 13.1449 13.3238 13.3238 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 0.3812 0.3812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3843 PWs) bands (ev): -31.0413 -31.0413 -31.0204 -31.0204 -12.1061 -12.1061 -12.0374 -12.0374 -10.7282 -10.7282 -10.6844 -10.6844 -10.6052 -10.6052 -10.5481 -10.5481 2.3672 2.3672 3.7218 3.7218 7.5607 7.5607 7.6221 7.6221 7.7152 7.7152 8.5380 8.5380 8.6274 8.6274 9.0275 9.0275 9.3312 9.3312 9.9833 9.9833 10.2677 10.2677 10.2928 10.2928 10.6488 10.6488 10.7755 10.7755 11.0007 11.0007 11.2082 11.2082 11.8770 11.8770 12.0114 12.0114 12.4112 12.4112 13.4015 13.4015 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 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1467 ( 3845 PWs) bands (ev): -31.0412 -31.0412 -31.0205 -31.0205 -12.1054 -12.1054 -12.0385 -12.0385 -10.7284 -10.7284 -10.6854 -10.6854 -10.6031 -10.6031 -10.5490 -10.5490 2.4582 2.4582 3.6736 3.6736 7.1537 7.1537 7.5467 7.5467 7.9684 7.9684 8.4018 8.4018 8.6504 8.6504 9.0099 9.0099 9.3590 9.3590 10.0492 10.0492 10.3310 10.3310 10.4393 10.4393 10.6448 10.6448 10.7218 10.7218 10.8547 10.8547 11.3581 11.3581 11.8858 11.8858 12.1506 12.1506 12.5982 12.5982 12.9872 12.9872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2934 ( 3846 PWs) bands (ev): -31.0411 -31.0411 -31.0206 -31.0206 -12.1046 -12.1046 -12.0397 -12.0397 -10.7285 -10.7285 -10.6865 -10.6865 -10.6008 -10.6008 -10.5501 -10.5501 2.5656 2.5656 3.6043 3.6043 7.0160 7.0160 7.3473 7.3473 8.1832 8.1832 8.1906 8.1906 8.6852 8.6852 8.9784 8.9784 9.3746 9.3746 10.1345 10.1345 10.2576 10.2576 10.5557 10.5557 10.6312 10.6312 10.6853 10.6853 10.9511 10.9511 11.4310 11.4310 11.9777 11.9777 12.1373 12.1373 12.7683 12.7683 12.9212 12.9212 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3848 PWs) bands (ev): -31.0325 -31.0325 -31.0251 -31.0251 -12.0962 -12.0962 -12.0719 -12.0719 -10.7428 -10.7428 -10.6981 -10.6981 -10.6085 -10.6085 -10.5604 -10.5604 3.0213 3.0213 3.5694 3.5694 7.1730 7.1730 7.3061 7.3061 8.1929 8.1929 8.6221 8.6221 8.7541 8.7541 8.9172 8.9172 9.4937 9.4937 9.6253 9.6253 10.1408 10.1408 10.1938 10.1938 10.4576 10.4576 10.4978 10.4978 10.7162 10.7162 10.7997 10.7997 11.9032 11.9032 11.9464 11.9464 13.0085 13.0085 13.5478 13.5478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1467 ( 3838 PWs) bands (ev): -31.0325 -31.0325 -31.0251 -31.0251 -12.0961 -12.0961 -12.0725 -12.0725 -10.7438 -10.7438 -10.6999 -10.6999 -10.6063 -10.6063 -10.5596 -10.5596 3.0857 3.0857 3.5934 3.5934 6.8836 6.8836 7.1141 7.1141 8.3539 8.3539 8.6335 8.6335 8.7430 8.7430 8.7962 8.7962 9.5825 9.5825 9.7912 9.7912 10.1674 10.1674 10.1925 10.1925 10.4403 10.4403 10.5073 10.5073 10.8390 10.8390 11.0855 11.0855 11.7858 11.7858 11.9276 11.9276 12.7891 12.7891 13.0006 13.0006 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 0.1712 0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2934 ( 3842 PWs) bands (ev): -31.0325 -31.0325 -31.0251 -31.0251 -12.0961 -12.0961 -12.0730 -12.0730 -10.7447 -10.7447 -10.7016 -10.7016 -10.6041 -10.6041 -10.5588 -10.5588 3.1578 3.1578 3.6134 3.6134 6.6693 6.6693 6.9264 6.9264 8.5208 8.5208 8.5380 8.5380 8.6752 8.6752 8.7838 8.7838 9.6563 9.6563 9.9865 9.9865 10.0623 10.0623 10.2500 10.2500 10.4474 10.4474 10.4752 10.4752 11.1008 11.1008 11.3452 11.3452 11.7789 11.7789 11.9622 11.9622 12.4871 12.4871 12.5952 12.5952 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 0.0629 0.0629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3836 PWs) bands (ev): -31.0356 -31.0356 -31.0211 -31.0211 -12.1073 -12.1073 -12.0602 -12.0602 -10.7439 -10.7439 -10.6780 -10.6780 -10.6394 -10.6394 -10.5614 -10.5614 2.7560 2.7560 3.7847 3.7847 7.3234 7.3234 7.3990 7.3990 8.0696 8.0696 8.5533 8.5533 8.8142 8.8142 8.9668 8.9668 9.3100 9.3100 9.8464 9.8464 9.9584 9.9584 10.1820 10.1820 10.6488 10.6488 10.7265 10.7265 11.1091 11.1091 11.3378 11.3378 11.4107 11.4107 11.5019 11.5019 12.2715 12.2715 13.3039 13.3039 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 0.0353 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1467 ( 3855 PWs) bands (ev): -31.0355 -31.0355 -31.0211 -31.0211 -12.1068 -12.1068 -12.0610 -12.0610 -10.7443 -10.7443 -10.6796 -10.6796 -10.6370 -10.6370 -10.5620 -10.5620 2.8374 2.8374 3.7612 3.7612 7.1526 7.1526 7.3699 7.3699 7.8185 7.8185 8.5722 8.5722 8.8513 8.8513 8.9590 8.9590 9.3672 9.3672 10.0148 10.0148 10.0328 10.0328 10.3115 10.3115 10.5558 10.5558 10.7721 10.7721 10.8744 10.8744 11.0426 11.0426 11.7659 11.7659 11.9239 11.9239 12.2603 12.2603 12.7402 12.7402 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 0.8290 0.8290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2934 ( 3852 PWs) bands (ev): -31.0354 -31.0354 -31.0212 -31.0212 -12.1063 -12.1063 -12.0617 -12.0617 -10.7447 -10.7447 -10.6811 -10.6811 -10.6346 -10.6346 -10.5627 -10.5627 2.9330 2.9330 3.7220 3.7220 7.0020 7.0020 7.3426 7.3426 7.6711 7.6711 8.4638 8.4638 8.8864 8.8864 8.9571 8.9571 9.4369 9.4369 10.1009 10.1009 10.2042 10.2042 10.3048 10.3048 10.4363 10.4363 10.8264 10.8264 10.8978 10.8978 10.9957 10.9957 12.0941 12.0941 12.2067 12.2067 12.2262 12.2262 12.2861 12.2861 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 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3863 PWs) bands (ev): -31.0289 -31.0289 -31.0237 -31.0237 -12.1025 -12.1025 -12.0858 -12.0858 -10.7559 -10.7559 -10.6931 -10.6931 -10.6411 -10.6411 -10.5756 -10.5756 3.2644 3.2644 3.6677 3.6677 7.0130 7.0130 7.0307 7.0307 8.5601 8.5601 8.6974 8.6974 9.0091 9.0091 9.1108 9.1108 9.3463 9.3463 9.5004 9.5004 9.9814 9.9814 10.0872 10.0872 10.5331 10.5331 10.6903 10.6903 10.8066 10.8066 10.9279 10.9279 11.4668 11.4668 11.4870 11.4870 12.4816 12.4816 12.8409 12.8409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1467 ( 3861 PWs) bands (ev): -31.0288 -31.0288 -31.0237 -31.0237 -12.1023 -12.1023 -12.0861 -12.0861 -10.7562 -10.7562 -10.6934 -10.6934 -10.6408 -10.6408 -10.5756 -10.5756 3.3259 3.3259 3.6894 3.6894 6.8586 6.8586 6.9138 6.9138 8.4179 8.4179 8.8229 8.8229 8.8980 8.8980 8.9650 8.9650 9.4753 9.4753 9.7342 9.7342 10.0306 10.0306 10.1274 10.1274 10.4922 10.4922 10.6006 10.6006 10.8445 10.8445 11.0610 11.0610 11.4347 11.4347 11.6262 11.6262 12.4308 12.4308 12.6089 12.6089 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 0.5567 0.5567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2934 ( 3872 PWs) bands (ev): -31.0288 -31.0288 -31.0237 -31.0237 -12.1022 -12.1022 -12.0863 -12.0863 -10.7566 -10.7566 -10.6936 -10.6936 -10.6406 -10.6406 -10.5756 -10.5756 3.3954 3.3954 3.7064 3.7064 6.7120 6.7120 6.8050 6.8050 8.3301 8.3301 8.7050 8.7050 8.9295 8.9295 8.9470 8.9470 9.6032 9.6032 9.8824 9.8824 10.0746 10.0746 10.1289 10.1289 10.4462 10.4462 10.5694 10.5694 10.9590 10.9590 11.0832 11.0832 11.5304 11.5304 11.7206 11.7206 12.3714 12.3714 12.4112 12.4112 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 0.9996 0.9996 0.1968 0.1968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3872 PWs) bands (ev): -31.0252 -31.0252 -31.0233 -31.0233 -12.1059 -12.1059 -12.1000 -12.1000 -10.7564 -10.7564 -10.7221 -10.7221 -10.6324 -10.6324 -10.5971 -10.5971 3.5419 3.5419 3.6954 3.6954 6.7454 6.7454 6.7555 6.7555 8.9608 8.9608 9.0595 9.0595 9.1211 9.1211 9.3393 9.3393 9.4013 9.4013 9.4440 9.4440 9.8415 9.8415 9.9386 9.9386 10.5371 10.5371 10.6630 10.6630 10.8412 10.8412 11.0033 11.0033 11.1234 11.1234 11.1969 11.1969 12.3007 12.3007 12.4315 12.4315 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 0.9887 0.9887 0.0126 0.0126 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1467 ( 3865 PWs) bands (ev): -31.0252 -31.0252 -31.0233 -31.0233 -12.1057 -12.1057 -12.1000 -12.1000 -10.7560 -10.7560 -10.7209 -10.7209 -10.6339 -10.6339 -10.5979 -10.5979 3.5888 3.5888 3.7231 3.7231 6.6721 6.6721 6.7252 6.7252 8.7024 8.7024 8.8940 8.8940 9.0921 9.0921 9.1096 9.1096 9.5930 9.5930 9.7851 9.7851 9.8554 9.8554 9.9711 9.9711 10.5317 10.5317 10.6515 10.6515 10.8612 10.8612 10.9778 10.9778 11.1905 11.1905 11.2689 11.2689 12.2821 12.2821 12.3699 12.3699 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 0.9982 0.9982 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2934 ( 3856 PWs) bands (ev): -31.0252 -31.0252 -31.0233 -31.0233 -12.1056 -12.1056 -12.1000 -12.1000 -10.7556 -10.7556 -10.7197 -10.7197 -10.6353 -10.6353 -10.5987 -10.5987 3.6405 3.6405 3.7489 3.7489 6.5970 6.5970 6.6983 6.6983 8.4698 8.4698 8.6911 8.6911 9.1146 9.1146 9.1468 9.1468 9.6998 9.6998 9.8729 9.8729 9.9269 9.9269 9.9744 9.9744 10.5251 10.5251 10.6679 10.6679 10.8915 10.8915 10.9520 10.9520 11.2546 11.2546 11.3364 11.3364 12.2590 12.2590 12.3130 12.3130 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0641 ev ! total energy = -312.59368881 Ry Harris-Foulkes estimate = -312.59368881 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.24503618 Ry hartree contribution = 54.53065820 Ry xc contribution = -109.87681447 Ry ewald contribution = -213.00208259 Ry smearing contrib. (-TS) = -0.00041376 Ry convergence has been achieved in 12 iterations Writing output data file YFeSi.save init_run : 1.81s CPU 1.90s WALL ( 1 calls) electrons : 44.96s CPU 45.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.97s CPU 37.80s WALL ( 12 calls) sum_band : 6.70s CPU 6.76s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.03s WALL ( 13 calls) newd : 1.29s CPU 1.31s WALL ( 13 calls) mix_rho : 0.01s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 750 calls) cegterg : 34.54s CPU 35.16s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.30s WALL ( 360 calls) addusdens : 0.69s CPU 0.70s WALL ( 12 calls) Called by *egterg: h_psi : 21.05s CPU 21.51s WALL ( 1589 calls) s_psi : 2.27s CPU 2.32s WALL ( 1589 calls) g_psi : 0.04s CPU 0.05s WALL ( 1199 calls) cdiaghg : 9.06s CPU 9.26s WALL ( 1559 calls) cegterg:over : 1.10s CPU 1.12s WALL ( 1199 calls) cegterg:upda : 0.98s CPU 0.92s WALL ( 1199 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 418 calls) cdiaghg:chol : 0.61s CPU 0.55s WALL ( 1559 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 1559 calls) cdiaghg:para : 0.54s CPU 0.56s WALL ( 3118 calls) Called by h_psi: h_psi:vloc : 16.16s CPU 16.61s WALL ( 1589 calls) h_psi:vnl : 4.82s CPU 4.84s WALL ( 1589 calls) add_vuspsi : 2.69s CPU 2.68s WALL ( 1589 calls) General routines calbec : 2.77s CPU 2.81s WALL ( 1949 calls) fft : 0.09s CPU 0.08s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 17.89s CPU 18.38s WALL ( 276608 calls) interpolate : 0.03s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 7.33s CPU 7.51s WALL ( 277095 calls) PWSCF : 50.66s CPU 53.20s WALL This run was terminated on: 18:24: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=