Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:34:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 56 15 3809 2158 303 Max 82 57 16 3816 2182 307 Sum 5899 4045 1099 274551 156021 21997 bravais-lattice index = 14 lattice parameter (alat) = 17.6791 a.u. unit-cell volume = 3585.1549 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 274.0000 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)= 17.679143 celldm(2)= 1.000000 celldm(3)= 0.749193 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 0.749193 ) 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 1.334770 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 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 Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Fe 8.00 55.84500 Fe( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3745965 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3745965 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3745965 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3745965 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3745965 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3745965 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3745965 ) 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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3745965 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3745965 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3745965 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3745965 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3745965 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4449232), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4449232), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4449232), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 274551 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 156021 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.00 Mb ( 546, 240) NL pseudopotentials 2.55 Mb ( 273, 612) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3814) G-vector shells 0.01 Mb ( 1846) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.00 Mb ( 546, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 4.48 Mb ( 612, 2, 240) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 199.94420, renormalised to 200.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 74.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 total cpu time spent up to now is 27.9 secs total energy = -1673.27028696 Ry Harris-Foulkes estimate = -1683.69757176 Ry estimated scf accuracy < 11.83468828 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 8.7 total cpu time spent up to now is 49.5 secs total energy = -1684.34240067 Ry Harris-Foulkes estimate = -1729.69027381 Ry estimated scf accuracy < 182.39384915 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 5.7 total cpu time spent up to now is 65.1 secs total energy = -1684.77015545 Ry Harris-Foulkes estimate = -1691.61436764 Ry estimated scf accuracy < 65.99918718 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 1.3 total cpu time spent up to now is 73.2 secs total energy = -1680.80600007 Ry Harris-Foulkes estimate = -1685.08159923 Ry estimated scf accuracy < 60.44142075 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 9.2 total cpu time spent up to now is 88.5 secs total energy = -1683.68039489 Ry Harris-Foulkes estimate = -1683.60190825 Ry estimated scf accuracy < 3.16506141 Ry iteration # 6 ecut= 47.00 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 98.4 secs total energy = -1683.77584546 Ry Harris-Foulkes estimate = -1683.79342132 Ry estimated scf accuracy < 7.18111945 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 2.5 total cpu time spent up to now is 107.2 secs total energy = -1683.45375117 Ry Harris-Foulkes estimate = -1683.79441154 Ry estimated scf accuracy < 6.81599823 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.0 total cpu time spent up to now is 115.3 secs total energy = -1683.56484235 Ry Harris-Foulkes estimate = -1683.56233326 Ry estimated scf accuracy < 0.74005767 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 6.2 total cpu time spent up to now is 126.3 secs total energy = -1683.57203334 Ry Harris-Foulkes estimate = -1683.57507235 Ry estimated scf accuracy < 0.84058373 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 134.3 secs total energy = -1683.57251117 Ry Harris-Foulkes estimate = -1683.57511841 Ry estimated scf accuracy < 0.72422068 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 142.3 secs total energy = -1683.57693840 Ry Harris-Foulkes estimate = -1683.57429963 Ry estimated scf accuracy < 0.69970615 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 150.3 secs total energy = -1683.56398541 Ry Harris-Foulkes estimate = -1683.58038285 Ry estimated scf accuracy < 0.38241481 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 1.7 total cpu time spent up to now is 158.7 secs total energy = -1683.54521722 Ry Harris-Foulkes estimate = -1683.56573212 Ry estimated scf accuracy < 0.28712032 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.2 total cpu time spent up to now is 167.6 secs total energy = -1683.55612344 Ry Harris-Foulkes estimate = -1683.56207560 Ry estimated scf accuracy < 0.53081071 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 175.6 secs total energy = -1683.54857816 Ry Harris-Foulkes estimate = -1683.55800107 Ry estimated scf accuracy < 0.34701316 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 183.6 secs total energy = -1683.54610452 Ry Harris-Foulkes estimate = -1683.55038051 Ry estimated scf accuracy < 0.14273495 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 191.7 secs total energy = -1683.53996093 Ry Harris-Foulkes estimate = -1683.54748829 Ry estimated scf accuracy < 0.03845434 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 10.2 total cpu time spent up to now is 206.8 secs total energy = -1683.54308769 Ry Harris-Foulkes estimate = -1683.54467561 Ry estimated scf accuracy < 0.00456176 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 10.3 total cpu time spent up to now is 228.9 secs total energy = -1683.54416009 Ry Harris-Foulkes estimate = -1683.54472312 Ry estimated scf accuracy < 0.00402751 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 237.0 secs total energy = -1683.54436295 Ry Harris-Foulkes estimate = -1683.54445627 Ry estimated scf accuracy < 0.00111239 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-07, avg # of iterations = 2.5 total cpu time spent up to now is 245.9 secs total energy = -1683.54443020 Ry Harris-Foulkes estimate = -1683.54443612 Ry estimated scf accuracy < 0.00003829 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 5.7 total cpu time spent up to now is 262.5 secs total energy = -1683.54445647 Ry Harris-Foulkes estimate = -1683.54446135 Ry estimated scf accuracy < 0.00001836 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 2.3 total cpu time spent up to now is 271.4 secs total energy = -1683.54445656 Ry Harris-Foulkes estimate = -1683.54445766 Ry estimated scf accuracy < 0.00001140 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 3.2 total cpu time spent up to now is 280.6 secs total energy = -1683.54445671 Ry Harris-Foulkes estimate = -1683.54445712 Ry estimated scf accuracy < 0.00000105 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-10, avg # of iterations = 6.0 total cpu time spent up to now is 295.9 secs total energy = -1683.54445770 Ry Harris-Foulkes estimate = -1683.54445785 Ry estimated scf accuracy < 0.00000067 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 304.0 secs total energy = -1683.54445760 Ry Harris-Foulkes estimate = -1683.54445772 Ry estimated scf accuracy < 0.00000041 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 4.0 total cpu time spent up to now is 314.6 secs total energy = -1683.54445763 Ry Harris-Foulkes estimate = -1683.54445766 Ry estimated scf accuracy < 0.00000012 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-11, avg # of iterations = 5.0 total cpu time spent up to now is 325.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19523 PWs) bands (ev): -33.1159 -33.1159 -33.1157 -33.1157 -33.0966 -33.0966 -33.0966 -33.0966 -32.7164 -32.7164 -32.7147 -32.7147 -32.7147 -32.7147 -32.7137 -32.7137 -32.7134 -32.7134 -32.7134 -32.7134 -14.4275 -14.4275 -14.4268 -14.4268 -14.3663 -14.3663 -14.3643 -14.3643 -14.0801 -14.0801 -14.0795 -14.0795 -14.0483 -14.0483 -14.0228 -14.0228 -14.0053 -14.0053 -14.0023 -14.0023 -13.9982 -13.9982 -13.9929 -13.9929 -13.9895 -13.9895 -13.9842 -13.9842 -13.9818 -13.9818 -13.9639 -13.9639 -13.9421 -13.9421 -13.9388 -13.9388 -13.6433 -13.6433 -13.6346 -13.6346 -13.6341 -13.6341 -13.6310 -13.6310 -13.6278 -13.6278 -13.6256 -13.6256 -13.6184 -13.6184 -13.6149 -13.6149 -13.6119 -13.6119 -13.6047 -13.6047 -13.6016 -13.6016 -13.5978 -13.5978 -9.3832 -9.3832 -9.3823 -9.3823 -9.3804 -9.3804 -9.3747 -9.3747 -9.3738 -9.3738 -9.3734 -9.3734 -9.3384 -9.3384 -9.3381 -9.3381 -9.3380 -9.3380 -9.3366 -9.3366 -9.3319 -9.3319 -9.3315 -9.3315 -6.8378 -6.8378 -6.8366 -6.8366 -6.8347 -6.8347 -6.8296 -6.8296 -6.8288 -6.8288 -6.8286 -6.8286 -6.8098 -6.8098 -6.8068 -6.8068 -6.8019 -6.8019 -6.8005 -6.8005 -6.7997 -6.7997 -6.7967 -6.7967 -6.7813 -6.7813 -6.7785 -6.7785 -6.7736 -6.7736 -6.7719 -6.7719 -6.7669 -6.7669 -6.7652 -6.7652 -0.5812 -0.5812 0.0982 0.0982 0.0985 0.0985 0.5976 0.5976 0.6026 0.6026 0.6044 0.6044 4.9742 4.9742 5.1723 5.1723 5.4169 5.4169 5.7217 5.7217 6.0142 6.0142 6.1875 6.1875 6.4138 6.4138 6.7293 6.7293 6.9037 6.9037 7.0160 7.0160 7.2572 7.2572 7.3320 7.3320 7.3603 7.3603 7.4220 7.4220 7.5156 7.5156 7.5165 7.5165 7.8098 7.8098 7.8374 7.8374 7.8850 7.8850 7.8884 7.8884 7.9626 7.9626 8.0613 8.0613 8.2129 8.2129 8.2518 8.2518 8.2791 8.2791 8.3251 8.3251 8.3733 8.3733 8.5246 8.5246 8.7750 8.7750 8.9543 8.9543 9.1557 9.1557 9.2459 9.2459 9.6614 9.6614 9.6759 9.6759 10.0033 10.0033 10.0978 10.0978 10.2141 10.2141 10.2195 10.2195 10.3739 10.3739 10.3814 10.3814 10.3835 10.3835 10.4030 10.4030 10.6012 10.6012 10.6023 10.6023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9194 0.9194 0.3953 0.3953 0.0808 0.0808 0.0030 0.0030 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 ( 19511 PWs) bands (ev): -33.1111 -33.1111 -33.1109 -33.1109 -33.1014 -33.1014 -33.1014 -33.1014 -32.7158 -32.7158 -32.7144 -32.7144 -32.7143 -32.7143 -32.7143 -32.7143 -32.7137 -32.7137 -32.7137 -32.7137 -14.4045 -14.4045 -14.4045 -14.4045 -14.3749 -14.3749 -14.3734 -14.3734 -14.0566 -14.0566 -14.0557 -14.0557 -14.0414 -14.0414 -14.0268 -14.0268 -14.0065 -14.0065 -14.0031 -14.0031 -13.9988 -13.9988 -13.9967 -13.9967 -13.9960 -13.9960 -13.9889 -13.9889 -13.9772 -13.9772 -13.9753 -13.9753 -13.9717 -13.9717 -13.9679 -13.9679 -13.6420 -13.6420 -13.6371 -13.6371 -13.6294 -13.6294 -13.6278 -13.6278 -13.6272 -13.6272 -13.6259 -13.6259 -13.6218 -13.6218 -13.6140 -13.6140 -13.6092 -13.6092 -13.6052 -13.6052 -13.6029 -13.6029 -13.6028 -13.6028 -9.3811 -9.3811 -9.3806 -9.3806 -9.3788 -9.3788 -9.3768 -9.3768 -9.3763 -9.3763 -9.3753 -9.3753 -9.3376 -9.3376 -9.3368 -9.3368 -9.3366 -9.3366 -9.3360 -9.3360 -9.3331 -9.3331 -9.3330 -9.3330 -6.8364 -6.8364 -6.8348 -6.8348 -6.8335 -6.8335 -6.8310 -6.8310 -6.8300 -6.8300 -6.8295 -6.8295 -6.8089 -6.8089 -6.8068 -6.8068 -6.8060 -6.8060 -6.8014 -6.8014 -6.8011 -6.8011 -6.8004 -6.8004 -6.7767 -6.7767 -6.7729 -6.7729 -6.7717 -6.7717 -6.7705 -6.7705 -6.7691 -6.7691 -6.7667 -6.7667 -0.3350 -0.3350 0.2307 0.2307 0.2312 0.2312 0.2422 0.2422 0.4871 0.4871 0.4883 0.4883 5.3130 5.3130 5.4209 5.4209 5.4467 5.4467 5.7364 5.7364 5.7442 5.7442 5.9399 5.9399 6.1859 6.1859 6.3415 6.3415 6.4908 6.4908 7.1129 7.1129 7.1561 7.1561 7.4017 7.4017 7.4357 7.4357 7.5040 7.5040 7.6703 7.6703 7.7386 7.7386 7.7468 7.7468 7.7628 7.7628 7.7971 7.7971 7.9097 7.9097 7.9176 7.9176 7.9722 7.9722 7.9933 7.9933 8.0029 8.0029 8.4560 8.4560 8.5844 8.5844 8.7284 8.7284 8.8529 8.8529 8.9040 8.9040 9.0599 9.0599 9.6728 9.6728 9.6956 9.6956 9.7273 9.7273 9.7647 9.7647 9.7757 9.7757 9.9729 9.9729 10.2581 10.2581 10.2869 10.2869 10.4514 10.4514 10.4594 10.4594 10.4720 10.4720 10.4882 10.4882 10.8078 10.8078 10.8728 10.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 19502 PWs) bands (ev): -33.1159 -33.1159 -33.1158 -33.1158 -33.0966 -33.0966 -33.0966 -33.0966 -32.7165 -32.7165 -32.7147 -32.7147 -32.7147 -32.7147 -32.7137 -32.7137 -32.7134 -32.7134 -32.7134 -32.7134 -14.4274 -14.4274 -14.4270 -14.4270 -14.3658 -14.3658 -14.3646 -14.3646 -14.0809 -14.0809 -14.0804 -14.0804 -14.0425 -14.0425 -14.0280 -14.0280 -14.0044 -14.0044 -13.9998 -13.9998 -13.9984 -13.9984 -13.9937 -13.9937 -13.9903 -13.9903 -13.9859 -13.9859 -13.9776 -13.9776 -13.9666 -13.9666 -13.9416 -13.9416 -13.9396 -13.9396 -13.6425 -13.6425 -13.6340 -13.6340 -13.6320 -13.6320 -13.6314 -13.6314 -13.6279 -13.6279 -13.6258 -13.6258 -13.6197 -13.6197 -13.6143 -13.6143 -13.6121 -13.6121 -13.6060 -13.6060 -13.6018 -13.6018 -13.5980 -13.5980 -9.3833 -9.3833 -9.3820 -9.3820 -9.3808 -9.3808 -9.3752 -9.3752 -9.3738 -9.3738 -9.3727 -9.3727 -9.3398 -9.3398 -9.3387 -9.3387 -9.3359 -9.3359 -9.3356 -9.3356 -9.3326 -9.3326 -9.3317 -9.3317 -6.8371 -6.8371 -6.8366 -6.8366 -6.8352 -6.8352 -6.8306 -6.8306 -6.8289 -6.8289 -6.8273 -6.8273 -6.8083 -6.8083 -6.8063 -6.8063 -6.8053 -6.8053 -6.8008 -6.8008 -6.7992 -6.7992 -6.7960 -6.7960 -6.7801 -6.7801 -6.7781 -6.7781 -6.7753 -6.7753 -6.7711 -6.7711 -6.7676 -6.7676 -6.7651 -6.7651 -0.4337 -0.4337 -0.0687 -0.0687 0.0588 0.0588 0.5694 0.5694 0.6057 0.6057 0.6452 0.6452 4.9215 4.9215 5.2772 5.2772 5.5612 5.5612 5.8831 5.8831 6.0687 6.0687 6.2735 6.2735 6.5291 6.5291 6.7108 6.7108 6.7661 6.7661 6.9089 6.9089 6.9711 6.9711 7.0626 7.0626 7.2753 7.2753 7.3423 7.3423 7.4966 7.4966 7.5519 7.5519 7.7367 7.7367 7.7701 7.7701 7.8336 7.8336 7.8721 7.8721 7.9321 7.9321 8.0969 8.0969 8.1833 8.1833 8.2841 8.2841 8.3577 8.3577 8.4017 8.4017 8.4575 8.4575 8.6178 8.6178 9.0119 9.0119 9.2243 9.2243 9.2870 9.2870 9.3573 9.3573 9.6379 9.6379 9.6842 9.6842 9.7339 9.7339 9.9187 9.9187 10.0130 10.0130 10.1060 10.1060 10.1757 10.1757 10.3174 10.3174 10.4373 10.4373 10.6657 10.6657 10.7500 10.7500 11.0054 11.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0575 0.0575 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4449 ( 19495 PWs) bands (ev): -33.1110 -33.1110 -33.1110 -33.1110 -33.1014 -33.1014 -33.1014 -33.1014 -32.7158 -32.7158 -32.7144 -32.7144 -32.7143 -32.7143 -32.7143 -32.7143 -32.7137 -32.7137 -32.7137 -32.7137 -14.4045 -14.4045 -14.4045 -14.4045 -14.3744 -14.3744 -14.3736 -14.3736 -14.0575 -14.0575 -14.0565 -14.0565 -14.0348 -14.0348 -14.0225 -14.0225 -14.0165 -14.0165 -14.0054 -14.0054 -14.0010 -14.0010 -13.9963 -13.9963 -13.9911 -13.9911 -13.9866 -13.9866 -13.9808 -13.9808 -13.9740 -13.9740 -13.9710 -13.9710 -13.9685 -13.9685 -13.6417 -13.6417 -13.6362 -13.6362 -13.6305 -13.6305 -13.6286 -13.6286 -13.6272 -13.6272 -13.6261 -13.6261 -13.6226 -13.6226 -13.6141 -13.6141 -13.6082 -13.6082 -13.6056 -13.6056 -13.6028 -13.6028 -13.6019 -13.6019 -9.3815 -9.3815 -9.3806 -9.3806 -9.3789 -9.3789 -9.3770 -9.3770 -9.3761 -9.3761 -9.3747 -9.3747 -9.3381 -9.3381 -9.3375 -9.3375 -9.3356 -9.3356 -9.3352 -9.3352 -9.3335 -9.3335 -9.3331 -9.3331 -6.8359 -6.8359 -6.8351 -6.8351 -6.8340 -6.8340 -6.8313 -6.8313 -6.8302 -6.8302 -6.8291 -6.8291 -6.8084 -6.8084 -6.8072 -6.8072 -6.8051 -6.8051 -6.8039 -6.8039 -6.8011 -6.8011 -6.7992 -6.7992 -6.7758 -6.7758 -6.7735 -6.7735 -6.7715 -6.7715 -6.7706 -6.7706 -6.7693 -6.7693 -6.7662 -6.7662 -0.2048 -0.2048 0.0991 0.0991 0.1898 0.1898 0.3239 0.3239 0.4481 0.4481 0.4548 0.4548 4.9755 4.9755 5.4147 5.4147 5.4719 5.4719 5.5872 5.5872 5.8200 5.8200 6.2660 6.2660 6.4856 6.4856 6.5440 6.5440 6.8706 6.8706 6.9832 6.9832 7.1442 7.1442 7.3021 7.3021 7.4031 7.4031 7.4852 7.4852 7.5351 7.5351 7.6306 7.6306 7.7435 7.7435 7.7891 7.7891 7.8907 7.8907 7.9109 7.9109 7.9603 7.9603 7.9965 7.9965 8.0829 8.0829 8.1544 8.1544 8.2674 8.2674 8.3796 8.3796 8.4550 8.4550 8.5962 8.5962 8.8339 8.8339 9.0050 9.0050 9.5657 9.5657 9.6075 9.6075 9.9454 9.9454 10.0045 10.0045 10.0373 10.0373 10.1114 10.1114 10.2552 10.2552 10.3049 10.3049 10.3602 10.3602 10.4210 10.4210 10.4511 10.4511 10.7507 10.7507 10.8377 10.8377 10.9060 10.9060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1715 0.1715 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 19605 PWs) bands (ev): -33.1158 -33.1158 -33.1158 -33.1158 -33.0966 -33.0966 -33.0966 -33.0966 -32.7165 -32.7165 -32.7147 -32.7147 -32.7147 -32.7147 -32.7137 -32.7137 -32.7134 -32.7134 -32.7134 -32.7134 -14.4273 -14.4273 -14.4273 -14.4273 -14.3652 -14.3652 -14.3651 -14.3651 -14.0815 -14.0815 -14.0806 -14.0806 -14.0380 -14.0380 -14.0325 -14.0325 -14.0010 -14.0010 -14.0007 -14.0007 -13.9977 -13.9977 -13.9958 -13.9958 -13.9909 -13.9909 -13.9861 -13.9861 -13.9758 -13.9758 -13.9682 -13.9682 -13.9407 -13.9407 -13.9406 -13.9406 -13.6421 -13.6421 -13.6334 -13.6334 -13.6317 -13.6317 -13.6305 -13.6305 -13.6279 -13.6279 -13.6272 -13.6272 -13.6203 -13.6203 -13.6143 -13.6143 -13.6124 -13.6124 -13.6065 -13.6065 -13.6021 -13.6021 -13.5982 -13.5982 -9.3838 -9.3838 -9.3813 -9.3813 -9.3807 -9.3807 -9.3764 -9.3764 -9.3731 -9.3731 -9.3725 -9.3725 -9.3415 -9.3415 -9.3369 -9.3369 -9.3357 -9.3357 -9.3338 -9.3338 -9.3333 -9.3333 -9.3332 -9.3332 -6.8366 -6.8366 -6.8364 -6.8364 -6.8356 -6.8356 -6.8319 -6.8319 -6.8276 -6.8276 -6.8271 -6.8271 -6.8092 -6.8092 -6.8071 -6.8071 -6.8029 -6.8029 -6.8023 -6.8023 -6.7987 -6.7987 -6.7960 -6.7960 -6.7789 -6.7789 -6.7779 -6.7779 -6.7766 -6.7766 -6.7706 -6.7706 -6.7686 -6.7686 -6.7647 -6.7647 -0.2348 -0.2348 -0.2344 -0.2344 -0.0057 -0.0057 0.5308 0.5308 0.6494 0.6494 0.6494 0.6494 4.9310 4.9310 5.5721 5.5721 5.6309 5.6309 5.8185 5.8185 5.8372 5.8372 6.1571 6.1571 6.4444 6.4444 6.7004 6.7004 6.7268 6.7268 6.9217 6.9217 7.0983 7.0983 7.1509 7.1509 7.2374 7.2374 7.4777 7.4777 7.5699 7.5699 7.5987 7.5987 7.6038 7.6038 7.7444 7.7444 7.7854 7.7854 7.7983 7.7983 7.8828 7.8828 8.1087 8.1087 8.1499 8.1499 8.2299 8.2299 8.3811 8.3811 8.4471 8.4471 8.7316 8.7316 8.7347 8.7347 8.7555 8.7555 9.1311 9.1311 9.2352 9.2352 9.3206 9.3206 9.3851 9.3851 9.9392 9.9392 9.9553 9.9553 10.0193 10.0193 10.0361 10.0361 10.0693 10.0693 10.0906 10.0906 10.3675 10.3675 10.4072 10.4072 10.7817 10.7817 10.7850 10.7850 11.0203 11.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7657 0.7657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4449 ( 19467 PWs) bands (ev): -33.1110 -33.1110 -33.1110 -33.1110 -33.1014 -33.1014 -33.1014 -33.1014 -32.7158 -32.7158 -32.7144 -32.7144 -32.7143 -32.7143 -32.7143 -32.7143 -32.7137 -32.7137 -32.7137 -32.7137 -14.4045 -14.4045 -14.4045 -14.4045 -14.3740 -14.3740 -14.3739 -14.3739 -14.0579 -14.0579 -14.0565 -14.0565 -14.0299 -14.0299 -14.0240 -14.0240 -14.0164 -14.0164 -14.0067 -14.0067 -14.0054 -14.0054 -13.9942 -13.9942 -13.9891 -13.9891 -13.9876 -13.9876 -13.9804 -13.9804 -13.9749 -13.9749 -13.9713 -13.9713 -13.9678 -13.9678 -13.6415 -13.6415 -13.6356 -13.6356 -13.6306 -13.6306 -13.6284 -13.6284 -13.6276 -13.6276 -13.6270 -13.6270 -13.6228 -13.6228 -13.6141 -13.6141 -13.6077 -13.6077 -13.6056 -13.6056 -13.6028 -13.6028 -13.6016 -13.6016 -9.3820 -9.3820 -9.3799 -9.3799 -9.3785 -9.3785 -9.3783 -9.3783 -9.3758 -9.3758 -9.3743 -9.3743 -9.3393 -9.3393 -9.3359 -9.3359 -9.3356 -9.3356 -9.3347 -9.3347 -9.3340 -9.3340 -9.3335 -9.3335 -6.8354 -6.8354 -6.8348 -6.8348 -6.8347 -6.8347 -6.8317 -6.8317 -6.8299 -6.8299 -6.8292 -6.8292 -6.8087 -6.8087 -6.8068 -6.8068 -6.8055 -6.8055 -6.8036 -6.8036 -6.8013 -6.8013 -6.7990 -6.7990 -6.7747 -6.7747 -6.7744 -6.7744 -6.7713 -6.7713 -6.7708 -6.7708 -6.7698 -6.7698 -6.7659 -6.7659 -0.0335 -0.0335 -0.0332 -0.0332 0.1354 0.1354 0.4078 0.4078 0.4078 0.4078 0.4084 0.4084 4.9369 4.9369 5.4961 5.4961 5.5128 5.5128 5.5488 5.5488 5.7748 5.7748 5.8572 5.8572 6.7213 6.7213 6.9206 6.9206 6.9333 6.9333 7.1786 7.1786 7.1917 7.1917 7.3489 7.3489 7.4002 7.4002 7.4794 7.4794 7.5457 7.5457 7.6404 7.6404 7.7357 7.7357 7.7561 7.7561 7.8730 7.8730 7.8732 7.8732 7.9539 7.9539 8.0333 8.0333 8.0385 8.0385 8.0512 8.0512 8.2215 8.2215 8.2559 8.2559 8.4683 8.4683 8.5929 8.5929 8.6128 8.6128 8.9428 8.9428 9.5256 9.5256 9.5532 9.5532 10.0463 10.0463 10.0505 10.0505 10.0921 10.0921 10.1941 10.1941 10.2169 10.2169 10.2459 10.2459 10.3495 10.3495 10.3809 10.3809 10.4995 10.4995 10.7538 10.7538 10.7590 10.7590 10.7888 10.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8587 0.8587 0.3262 0.3262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2460 ev ! total energy = -1683.54445764 Ry Harris-Foulkes estimate = -1683.54445764 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -565.31934633 Ry hartree contribution = 373.82109979 Ry xc contribution = -376.65495424 Ry ewald contribution = -1115.39023474 Ry smearing contrib. (-TS) = -0.00102213 Ry convergence has been achieved in 28 iterations Writing output data file Ca5FePb3.save init_run : 4.25s CPU 4.58s WALL ( 1 calls) electrons : 305.72s CPU 316.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 3.61s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 261.69s CPU 267.15s WALL ( 28 calls) sum_band : 35.60s CPU 38.01s WALL ( 28 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 29 calls) v_h : 0.02s CPU 0.02s WALL ( 29 calls) v_xc : 0.23s CPU 0.23s WALL ( 29 calls) newd : 7.93s CPU 10.67s WALL ( 29 calls) mix_rho : 0.28s CPU 0.28s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.50s WALL ( 342 calls) cegterg : 252.38s CPU 257.53s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.17s CPU 4.16s WALL ( 168 calls) addusdens : 3.46s CPU 5.60s WALL ( 28 calls) Called by *egterg: h_psi : 129.18s CPU 131.23s WALL ( 838 calls) s_psi : 22.63s CPU 22.62s WALL ( 838 calls) g_psi : 0.19s CPU 0.19s WALL ( 664 calls) cdiaghg : 72.86s CPU 73.15s WALL ( 832 calls) cegterg:over : 11.85s CPU 11.76s WALL ( 664 calls) cegterg:upda : 8.92s CPU 8.93s WALL ( 664 calls) cegterg:last : 3.83s CPU 3.84s WALL ( 168 calls) cdiaghg:chol : 4.11s CPU 4.12s WALL ( 832 calls) cdiaghg:inve : 3.28s CPU 3.33s WALL ( 832 calls) cdiaghg:para : 6.50s CPU 6.53s WALL ( 1664 calls) Called by h_psi: h_psi:vloc : 92.43s CPU 94.11s WALL ( 838 calls) h_psi:vnl : 36.16s CPU 36.53s WALL ( 838 calls) add_vuspsi : 18.19s CPU 18.60s WALL ( 838 calls) General routines calbec : 25.16s CPU 25.14s WALL ( 1006 calls) fft : 1.19s CPU 1.18s WALL ( 883 calls) ffts : 0.11s CPU 0.12s WALL ( 228 calls) fftw : 106.73s CPU 108.57s WALL ( 465204 calls) interpolate : 0.30s CPU 0.29s WALL ( 228 calls) Parallel routines fft_scatter : 59.23s CPU 60.55s WALL ( 466315 calls) PWSCF : 5m17.34s CPU 5m31.57s WALL This run was terminated on: 4:40:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=