Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:45:28 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 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 61 51 14 2257 1726 252 Max 62 52 15 2262 1752 257 Sum 4429 3721 1039 162643 125139 18297 bravais-lattice index = 14 lattice parameter (alat) = 16.4501 a.u. unit-cell volume = 2622.6063 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.450065 celldm(2)= 1.000000 celldm(3)= 0.680299 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 0.680299 ) 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 1.469943 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for 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. # 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 Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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 ) ( 0.3401493 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3674856), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7349713), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3674856), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7349713), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3674856), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7349713), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 162643 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 125139 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 432, 168) NL pseudopotentials 1.42 Mb ( 216, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2262) G-vector shells 0.01 Mb ( 1162) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.43 Mb ( 432, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.21 Mb ( 432, 2, 168) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 139.97111, renormalised to 140.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 71.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -1027.19912808 Ry Harris-Foulkes estimate = -1031.16422095 Ry estimated scf accuracy < 4.57252232 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 7.8 total cpu time spent up to now is 32.0 secs total energy = -1027.09416575 Ry Harris-Foulkes estimate = -1053.13915452 Ry estimated scf accuracy < 141.10655706 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 6.1 total cpu time spent up to now is 47.3 secs total energy = -1029.52419138 Ry Harris-Foulkes estimate = -1033.50793433 Ry estimated scf accuracy < 36.96532414 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 4.2 total cpu time spent up to now is 56.7 secs total energy = -1030.45481584 Ry Harris-Foulkes estimate = -1030.90964310 Ry estimated scf accuracy < 5.45106900 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.3 total cpu time spent up to now is 64.4 secs total energy = -1030.66902864 Ry Harris-Foulkes estimate = -1030.72338080 Ry estimated scf accuracy < 0.15430791 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 7.8 total cpu time spent up to now is 80.7 secs total energy = -1030.83279134 Ry Harris-Foulkes estimate = -1030.86119343 Ry estimated scf accuracy < 0.15398108 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.4 total cpu time spent up to now is 88.0 secs total energy = -1030.83561277 Ry Harris-Foulkes estimate = -1030.84628447 Ry estimated scf accuracy < 0.09862258 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-05, avg # of iterations = 1.4 total cpu time spent up to now is 94.8 secs total energy = -1030.83909958 Ry Harris-Foulkes estimate = -1030.84413115 Ry estimated scf accuracy < 0.06226818 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-05, avg # of iterations = 1.0 total cpu time spent up to now is 101.3 secs total energy = -1030.84168523 Ry Harris-Foulkes estimate = -1030.84260376 Ry estimated scf accuracy < 0.01002621 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-06, avg # of iterations = 7.6 total cpu time spent up to now is 113.8 secs total energy = -1030.84384293 Ry Harris-Foulkes estimate = -1030.84397988 Ry estimated scf accuracy < 0.00384694 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 2.8 total cpu time spent up to now is 121.1 secs total energy = -1030.84357801 Ry Harris-Foulkes estimate = -1030.84391505 Ry estimated scf accuracy < 0.00241968 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 1.1 total cpu time spent up to now is 127.6 secs total energy = -1030.84327832 Ry Harris-Foulkes estimate = -1030.84365152 Ry estimated scf accuracy < 0.00144029 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 5.0 total cpu time spent up to now is 137.5 secs total energy = -1030.84352313 Ry Harris-Foulkes estimate = -1030.84359201 Ry estimated scf accuracy < 0.00023106 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 4.4 total cpu time spent up to now is 146.9 secs total energy = -1030.84356467 Ry Harris-Foulkes estimate = -1030.84356665 Ry estimated scf accuracy < 0.00002706 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 5.0 total cpu time spent up to now is 157.2 secs total energy = -1030.84356966 Ry Harris-Foulkes estimate = -1030.84357048 Ry estimated scf accuracy < 0.00000856 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-09, avg # of iterations = 2.1 total cpu time spent up to now is 164.2 secs total energy = -1030.84356921 Ry Harris-Foulkes estimate = -1030.84357008 Ry estimated scf accuracy < 0.00000494 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 2.7 total cpu time spent up to now is 171.4 secs total energy = -1030.84356934 Ry Harris-Foulkes estimate = -1030.84356949 Ry estimated scf accuracy < 0.00000068 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 5.6 total cpu time spent up to now is 183.9 secs total energy = -1030.84356969 Ry Harris-Foulkes estimate = -1030.84356971 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 1.0 total cpu time spent up to now is 190.3 secs total energy = -1030.84356968 Ry Harris-Foulkes estimate = -1030.84356969 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 3.2 total cpu time spent up to now is 198.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15631 PWs) bands (ev): -6.7440 -6.7440 -6.7361 -6.7361 -6.7327 -6.7327 -6.7291 -6.7291 -6.7240 -6.7240 -6.7174 -6.7174 -6.7163 -6.7163 -6.7160 -6.7160 -6.7121 -6.7121 -6.7096 -6.7096 -6.7056 -6.7056 -6.7005 -6.7005 -4.2384 -4.2384 -4.2337 -4.2337 -4.2325 -4.2325 -4.2310 -4.2310 -4.2299 -4.2299 -4.2178 -4.2178 -4.1986 -4.1986 -4.1958 -4.1958 -4.1882 -4.1882 -4.1851 -4.1851 -4.1694 -4.1694 -4.1694 -4.1694 -4.1655 -4.1655 -4.1631 -4.1631 -4.1586 -4.1586 -4.1471 -4.1471 -4.1313 -4.1313 -4.1302 -4.1302 0.7834 0.7834 1.9492 1.9492 1.9522 1.9522 2.7660 2.7660 2.7723 2.7723 3.0967 3.0967 6.5588 6.5588 7.0358 7.0358 7.1617 7.1617 7.4666 7.4666 7.6143 7.6143 7.8867 7.8867 8.1587 8.1587 8.2414 8.2414 8.3843 8.3843 8.5220 8.5220 8.6780 8.6780 8.7782 8.7782 8.9693 8.9693 9.2563 9.2563 9.6247 9.6247 9.6983 9.6983 9.7056 9.7056 9.7408 9.7408 9.9180 9.9180 9.9533 9.9533 9.9689 9.9689 9.9953 9.9953 10.0198 10.0198 10.0730 10.0730 10.1547 10.1547 10.3773 10.3773 10.4023 10.4023 10.5833 10.5833 10.7194 10.7194 10.7572 10.7572 10.9375 10.9375 10.9406 10.9406 11.0861 11.0861 11.1045 11.1045 11.3402 11.3402 11.3555 11.3555 11.4120 11.4120 11.4475 11.4475 11.6104 11.6104 11.6925 11.6925 11.8608 11.8608 12.2380 12.2380 12.2505 12.2505 12.3060 12.3060 13.1991 13.1991 13.2263 13.2263 13.2543 13.2543 13.3677 13.3678 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 0.0007 0.0007 0.0002 0.0002 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 0.3675 ( 15667 PWs) bands (ev): -6.7402 -6.7402 -6.7366 -6.7366 -6.7325 -6.7325 -6.7267 -6.7267 -6.7247 -6.7247 -6.7214 -6.7214 -6.7201 -6.7201 -6.7146 -6.7146 -6.7104 -6.7104 -6.7070 -6.7070 -6.7056 -6.7056 -6.7038 -6.7038 -4.2390 -4.2390 -4.2355 -4.2355 -4.2297 -4.2297 -4.2291 -4.2291 -4.2194 -4.2194 -4.2190 -4.2190 -4.2000 -4.2000 -4.1907 -4.1907 -4.1905 -4.1905 -4.1878 -4.1878 -4.1809 -4.1809 -4.1796 -4.1796 -4.1663 -4.1663 -4.1551 -4.1551 -4.1540 -4.1540 -4.1386 -4.1386 -4.1360 -4.1360 -4.1359 -4.1359 1.0518 1.0518 2.1128 2.1128 2.1145 2.1145 2.6599 2.6599 2.7340 2.7340 2.7389 2.7389 6.8857 6.8857 6.9588 6.9588 7.1251 7.1251 7.3805 7.3805 7.5214 7.5214 7.5420 7.5420 8.0015 8.0015 8.4183 8.4183 8.6585 8.6585 8.6682 8.6682 8.6910 8.6910 8.9111 8.9111 9.0316 9.0316 9.1328 9.1328 9.3172 9.3172 9.3520 9.3520 9.4371 9.4371 9.4755 9.4755 9.9043 9.9043 9.9612 9.9612 10.0148 10.0148 10.0759 10.0759 10.0940 10.0940 10.1309 10.1309 10.1361 10.1361 10.2505 10.2505 10.5366 10.5366 10.6178 10.6178 10.8810 10.8810 10.8887 10.8887 10.9668 10.9668 11.1290 11.1290 11.1767 11.1767 11.1963 11.1963 11.2708 11.2708 11.2797 11.2797 11.4794 11.4794 11.4946 11.4946 11.7821 11.7821 11.8462 11.8462 11.9482 11.9482 12.5332 12.5332 12.7186 12.7186 12.8104 12.8104 13.0132 13.0132 13.1238 13.1238 13.1266 13.1267 13.2307 13.2309 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 0.9998 0.9998 0.9918 0.9918 0.9664 0.9664 0.1074 0.1074 0.0588 0.0588 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 0.0000-0.7350 ( 15602 PWs) bands (ev): -6.7332 -6.7332 -6.7332 -6.7332 -6.7303 -6.7303 -6.7303 -6.7303 -6.7287 -6.7287 -6.7287 -6.7287 -6.7142 -6.7142 -6.7142 -6.7142 -6.7087 -6.7087 -6.7087 -6.7087 -6.7067 -6.7067 -6.7067 -6.7067 -4.2290 -4.2290 -4.2290 -4.2290 -4.2244 -4.2244 -4.2244 -4.2244 -4.2212 -4.2212 -4.2212 -4.2212 -4.2030 -4.2030 -4.2030 -4.2030 -4.1961 -4.1961 -4.1961 -4.1961 -4.1863 -4.1863 -4.1863 -4.1863 -4.1502 -4.1502 -4.1502 -4.1502 -4.1438 -4.1438 -4.1438 -4.1438 -4.1401 -4.1401 -4.1401 -4.1401 1.7774 1.7774 1.7774 1.7774 2.4848 2.4848 2.4848 2.4848 2.4864 2.4864 2.4864 2.4864 6.9981 6.9981 6.9981 6.9981 7.2152 7.2152 7.2152 7.2152 7.7927 7.7927 7.7927 7.7927 8.0002 8.0002 8.0002 8.0002 8.3380 8.3380 8.3380 8.3380 8.9775 8.9775 8.9775 8.9775 8.9811 8.9811 8.9811 8.9811 9.2888 9.2888 9.2888 9.2888 9.3923 9.3923 9.3923 9.3923 9.6130 9.6130 9.6130 9.6130 10.0419 10.0419 10.0419 10.0419 10.0496 10.0496 10.0496 10.0496 10.5291 10.5291 10.5291 10.5291 10.5324 10.5324 10.5324 10.5324 10.8641 10.8641 10.8641 10.8641 11.1810 11.1810 11.1810 11.1810 11.2528 11.2528 11.2528 11.2528 11.5229 11.5229 11.5229 11.5229 11.8254 11.8254 11.8254 11.8254 11.8967 11.8967 11.8967 11.8967 12.2886 12.2886 12.2886 12.2886 13.0777 13.0777 13.0777 13.0777 13.2867 13.2867 13.2867 13.2872 13.3099 13.3099 13.3099 13.3099 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 0.9888 0.9888 0.9888 0.9888 0.3112 0.3112 0.3112 0.3112 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 ( 15646 PWs) bands (ev): -6.7406 -6.7406 -6.7351 -6.7351 -6.7331 -6.7331 -6.7274 -6.7274 -6.7233 -6.7233 -6.7224 -6.7224 -6.7191 -6.7191 -6.7142 -6.7142 -6.7114 -6.7114 -6.7097 -6.7097 -6.7059 -6.7059 -6.7011 -6.7011 -4.2358 -4.2358 -4.2346 -4.2346 -4.2298 -4.2298 -4.2290 -4.2290 -4.2248 -4.2248 -4.2214 -4.2214 -4.1956 -4.1956 -4.1935 -4.1935 -4.1926 -4.1926 -4.1794 -4.1794 -4.1786 -4.1786 -4.1722 -4.1722 -4.1700 -4.1700 -4.1613 -4.1613 -4.1587 -4.1587 -4.1434 -4.1434 -4.1346 -4.1346 -4.1300 -4.1300 1.0277 1.0277 1.6469 1.6469 1.8723 1.8723 2.6774 2.6774 2.8476 2.8476 3.1169 3.1169 6.5873 6.5873 6.9767 6.9767 7.2294 7.2294 7.6609 7.6609 7.8965 7.8965 7.9877 7.9877 8.2429 8.2429 8.3337 8.3337 8.4463 8.4463 8.6700 8.6700 8.7393 8.7393 8.8382 8.8382 8.9089 8.9089 9.0421 9.0421 9.3614 9.3614 9.4517 9.4517 9.6541 9.6541 9.7279 9.7279 9.7611 9.7611 9.8152 9.8152 9.9365 9.9365 10.0224 10.0224 10.0688 10.0688 10.1157 10.1157 10.2794 10.2794 10.3162 10.3162 10.4294 10.4294 10.4665 10.4665 10.4784 10.4784 10.5289 10.5289 10.9038 10.9038 10.9259 10.9259 11.0483 11.0483 11.1231 11.1231 11.1671 11.1671 11.2201 11.2201 11.2984 11.2984 11.5418 11.5418 11.5888 11.5888 12.1319 12.1319 12.2183 12.2183 12.4403 12.4403 12.5385 12.5385 12.7567 12.7567 13.0147 13.0147 13.1054 13.1055 13.1231 13.1232 13.1860 13.1864 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 0.9998 0.9998 0.9959 0.9959 0.8331 0.8331 0.0156 0.0156 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 0.3675 ( 15655 PWs) bands (ev): -6.7389 -6.7389 -6.7351 -6.7351 -6.7331 -6.7331 -6.7284 -6.7284 -6.7240 -6.7240 -6.7224 -6.7224 -6.7188 -6.7188 -6.7149 -6.7149 -6.7109 -6.7109 -6.7085 -6.7085 -6.7059 -6.7059 -6.7026 -6.7026 -4.2373 -4.2373 -4.2354 -4.2354 -4.2306 -4.2306 -4.2258 -4.2258 -4.2218 -4.2218 -4.2157 -4.2157 -4.2015 -4.2015 -4.1969 -4.1969 -4.1903 -4.1903 -4.1845 -4.1845 -4.1824 -4.1824 -4.1800 -4.1800 -4.1637 -4.1637 -4.1575 -4.1575 -4.1508 -4.1508 -4.1389 -4.1389 -4.1371 -4.1371 -4.1359 -4.1359 1.2829 1.2829 1.8482 1.8482 2.0340 2.0340 2.6547 2.6547 2.7089 2.7089 2.8002 2.8002 6.5081 6.5081 6.9768 6.9768 7.0332 7.0332 7.2647 7.2647 7.6533 7.6533 8.1219 8.1219 8.1866 8.1866 8.3547 8.3547 8.5397 8.5397 8.7910 8.7910 8.8718 8.8718 8.9604 8.9604 9.0989 9.0989 9.1509 9.1509 9.3793 9.3793 9.4684 9.4684 9.6023 9.6023 9.6627 9.6627 9.7172 9.7172 9.8182 9.8182 9.9217 9.9217 10.0354 10.0354 10.0662 10.0662 10.1514 10.1514 10.2141 10.2141 10.3964 10.3964 10.5017 10.5017 10.5646 10.5646 10.7471 10.7471 10.8317 10.8317 10.8857 10.8857 10.9471 10.9471 11.0320 11.0320 11.2322 11.2322 11.2763 11.2763 11.3367 11.3367 11.4899 11.4899 11.5416 11.5416 11.6892 11.6892 11.8310 11.8310 12.3530 12.3530 12.4185 12.4185 12.4964 12.4964 12.5478 12.5478 12.8098 12.8098 12.9420 12.9420 13.0869 13.0869 13.1484 13.1484 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 0.6726 0.6726 0.0742 0.0742 0.0009 0.0009 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 0.3849-0.7350 ( 15660 PWs) bands (ev): -6.7341 -6.7341 -6.7340 -6.7340 -6.7312 -6.7312 -6.7311 -6.7311 -6.7283 -6.7283 -6.7282 -6.7282 -6.7126 -6.7126 -6.7123 -6.7123 -6.7099 -6.7099 -6.7082 -6.7082 -6.7076 -6.7076 -6.7063 -6.7063 -4.2289 -4.2289 -4.2275 -4.2275 -4.2268 -4.2268 -4.2261 -4.2261 -4.2221 -4.2221 -4.2217 -4.2217 -4.2049 -4.2049 -4.2048 -4.2048 -4.1954 -4.1954 -4.1943 -4.1943 -4.1859 -4.1859 -4.1851 -4.1851 -4.1481 -4.1481 -4.1480 -4.1480 -4.1444 -4.1444 -4.1440 -4.1440 -4.1397 -4.1397 -4.1395 -4.1395 1.9573 1.9573 1.9574 1.9574 2.3294 2.3294 2.3306 2.3306 2.4282 2.4282 2.4292 2.4292 6.7425 6.7425 6.7603 6.7603 6.9569 6.9569 6.9838 6.9838 7.7057 7.7057 7.7228 7.7228 8.4464 8.4464 8.4698 8.4698 8.5904 8.5904 8.6955 8.6955 8.8309 8.8309 8.8968 8.8968 9.1841 9.1841 9.2024 9.2024 9.3529 9.3529 9.3560 9.3560 9.4993 9.4993 9.5258 9.5258 9.9042 9.9042 9.9336 9.9336 10.0612 10.0612 10.0699 10.0699 10.1533 10.1533 10.1564 10.1564 10.2312 10.2312 10.2660 10.2660 10.4872 10.4872 10.5201 10.5201 10.8941 10.8941 10.9131 10.9131 11.0660 11.0660 11.1023 11.1023 11.2362 11.2362 11.2524 11.2524 11.6011 11.6011 11.6131 11.6131 11.6839 11.6839 11.6982 11.6982 11.9943 11.9943 12.0050 12.0050 12.3549 12.3549 12.3966 12.3966 12.5903 12.5903 12.5965 12.5965 12.7866 12.7866 12.8092 12.8092 12.8723 12.8723 12.9088 12.9088 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 0.6053 0.6053 0.3174 0.3174 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 ( 15690 PWs) bands (ev): -6.7385 -6.7385 -6.7350 -6.7350 -6.7333 -6.7333 -6.7296 -6.7296 -6.7232 -6.7232 -6.7206 -6.7206 -6.7171 -6.7171 -6.7143 -6.7143 -6.7141 -6.7141 -6.7104 -6.7104 -6.7046 -6.7046 -6.7026 -6.7026 -4.2378 -4.2378 -4.2313 -4.2313 -4.2298 -4.2298 -4.2257 -4.2257 -4.2247 -4.2247 -4.2216 -4.2216 -4.1969 -4.1969 -4.1954 -4.1954 -4.1859 -4.1859 -4.1810 -4.1810 -4.1805 -4.1805 -4.1744 -4.1744 -4.1683 -4.1683 -4.1649 -4.1649 -4.1589 -4.1589 -4.1411 -4.1411 -4.1368 -4.1368 -4.1302 -4.1302 1.3686 1.3686 1.3719 1.3719 1.7296 1.7296 2.5830 2.5830 3.0319 3.0319 3.0382 3.0382 6.7153 6.7153 7.2185 7.2185 7.2520 7.2520 7.5115 7.5115 7.5470 7.5470 8.1942 8.1942 8.2008 8.2008 8.2011 8.2011 8.5934 8.5934 8.7899 8.7899 8.8796 8.8796 8.8799 8.8799 8.9056 8.9056 9.1788 9.1788 9.2808 9.2808 9.3893 9.3893 9.6516 9.6516 9.6663 9.6663 9.7679 9.7679 9.7736 9.7736 9.8216 9.8216 10.0920 10.0920 10.1460 10.1460 10.1699 10.1699 10.1740 10.1740 10.2328 10.2328 10.2888 10.2888 10.5249 10.5249 10.5652 10.5652 10.5822 10.5822 10.6161 10.6161 10.8973 10.8973 10.9126 10.9126 10.9971 10.9971 11.1480 11.1480 11.2864 11.2864 11.3137 11.3137 11.3991 11.3991 12.1908 12.1908 12.2078 12.2078 12.2105 12.2105 12.5344 12.5344 12.5752 12.5752 12.8218 12.8218 12.8753 12.8753 12.9053 12.9053 13.0453 13.0453 13.0881 13.0881 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 0.9990 0.9990 0.0367 0.0367 0.0051 0.0051 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 0.3675 ( 15651 PWs) bands (ev): -6.7373 -6.7373 -6.7367 -6.7367 -6.7321 -6.7321 -6.7296 -6.7296 -6.7245 -6.7245 -6.7221 -6.7221 -6.7154 -6.7154 -6.7140 -6.7140 -6.7138 -6.7138 -6.7104 -6.7104 -6.7046 -6.7046 -6.7030 -6.7030 -4.2369 -4.2369 -4.2348 -4.2348 -4.2310 -4.2310 -4.2245 -4.2245 -4.2234 -4.2234 -4.2141 -4.2141 -4.2037 -4.2037 -4.1964 -4.1964 -4.1889 -4.1889 -4.1852 -4.1852 -4.1836 -4.1836 -4.1801 -4.1801 -4.1617 -4.1617 -4.1593 -4.1593 -4.1492 -4.1492 -4.1395 -4.1395 -4.1382 -4.1382 -4.1355 -4.1355 1.6009 1.6009 1.6038 1.6038 1.9041 1.9041 2.5519 2.5519 2.8107 2.8107 2.8146 2.8146 6.4767 6.4767 7.0080 7.0080 7.0415 7.0415 7.4011 7.4011 7.4180 7.4180 7.6719 7.6719 8.4616 8.4616 8.4962 8.4962 8.7229 8.7229 8.8621 8.8621 8.9351 8.9351 9.0680 9.0680 9.1726 9.1726 9.2605 9.2605 9.4043 9.4043 9.5521 9.5521 9.5664 9.5664 9.6106 9.6106 9.8318 9.8318 9.8464 9.8464 9.9252 9.9252 9.9945 9.9945 10.0574 10.0574 10.1233 10.1233 10.2953 10.2953 10.3104 10.3104 10.3913 10.3913 10.5469 10.5469 10.6458 10.6458 10.6623 10.6623 11.0023 11.0023 11.0231 11.0231 11.0255 11.0255 11.0765 11.0765 11.2513 11.2513 11.2861 11.2861 11.4550 11.4550 11.5241 11.5241 11.8976 11.8976 11.9055 11.9056 12.3125 12.3125 12.3999 12.3999 12.4404 12.4404 12.4462 12.4462 12.6111 12.6111 13.0708 13.0708 13.1207 13.1207 13.1220 13.1220 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 0.3356 0.3356 0.0375 0.0375 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 0.5774-0.7350 ( 15612 PWs) bands (ev): -6.7342 -6.7342 -6.7342 -6.7342 -6.7318 -6.7318 -6.7318 -6.7318 -6.7277 -6.7277 -6.7277 -6.7277 -6.7126 -6.7126 -6.7126 -6.7126 -6.7083 -6.7083 -6.7083 -6.7083 -6.7071 -6.7071 -6.7071 -6.7071 -4.2276 -4.2276 -4.2276 -4.2276 -4.2260 -4.2260 -4.2260 -4.2260 -4.2243 -4.2243 -4.2243 -4.2243 -4.2061 -4.2061 -4.2061 -4.2061 -4.1930 -4.1930 -4.1930 -4.1930 -4.1853 -4.1853 -4.1853 -4.1853 -4.1477 -4.1477 -4.1477 -4.1477 -4.1439 -4.1439 -4.1439 -4.1439 -4.1395 -4.1395 -4.1395 -4.1395 2.1990 2.1990 2.1990 2.1990 2.2013 2.2013 2.2013 2.2013 2.2957 2.2957 2.2957 2.2957 6.6634 6.6634 6.6634 6.6634 7.1607 7.1607 7.1607 7.1607 7.2469 7.2469 7.2469 7.2469 8.7771 8.7771 8.7771 8.7771 8.7891 8.7891 8.7891 8.7891 9.0073 9.0073 9.0073 9.0073 9.2955 9.2955 9.2955 9.2955 9.4235 9.4235 9.4235 9.4235 9.4564 9.4564 9.4564 9.4564 9.7727 9.7727 9.7727 9.7727 10.1207 10.1207 10.1207 10.1207 10.1335 10.1335 10.1335 10.1335 10.4668 10.4668 10.4668 10.4668 10.4878 10.4878 10.4878 10.4878 10.9138 10.9138 10.9138 10.9138 10.9822 10.9822 10.9822 10.9822 11.4035 11.4035 11.4035 11.4035 11.4320 11.4320 11.4320 11.4320 11.8118 11.8118 11.8118 11.8118 11.8139 11.8139 11.8139 11.8139 12.2558 12.2558 12.2558 12.2558 12.5808 12.5808 12.5808 12.5808 12.6930 12.6930 12.6930 12.6930 12.6981 12.6981 12.6981 12.6981 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 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 11.2420 ev ! total energy = -1030.84356969 Ry Harris-Foulkes estimate = -1030.84356969 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -229.29207207 Ry hartree contribution = 227.08518098 Ry xc contribution = -321.00096762 Ry ewald contribution = -707.63412956 Ry smearing contrib. (-TS) = -0.00158141 Ry convergence has been achieved in 20 iterations Writing output data file Zr5FePb3.save init_run : 5.20s CPU 5.34s WALL ( 1 calls) electrons : 188.82s CPU 191.35s WALL ( 1 calls) Called by init_run: wfcinit : 4.56s CPU 4.61s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 164.22s CPU 165.55s WALL ( 20 calls) sum_band : 21.70s CPU 21.90s WALL ( 20 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.12s CPU 0.12s WALL ( 21 calls) newd : 2.64s CPU 2.67s WALL ( 21 calls) mix_rho : 0.14s CPU 0.14s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.30s WALL ( 369 calls) cegterg : 159.91s CPU 161.16s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.89s WALL ( 180 calls) addusdens : 1.29s CPU 1.30s WALL ( 20 calls) Called by *egterg: h_psi : 95.96s CPU 97.18s WALL ( 878 calls) s_psi : 9.54s CPU 9.57s WALL ( 878 calls) g_psi : 0.12s CPU 0.13s WALL ( 689 calls) cdiaghg : 39.98s CPU 40.10s WALL ( 869 calls) cegterg:over : 6.87s CPU 6.81s WALL ( 689 calls) cegterg:upda : 5.15s CPU 5.11s WALL ( 689 calls) cegterg:last : 2.34s CPU 2.31s WALL ( 188 calls) cdiaghg:chol : 1.94s CPU 2.06s WALL ( 869 calls) cdiaghg:inve : 1.78s CPU 1.66s WALL ( 869 calls) cdiaghg:para : 3.17s CPU 3.23s WALL ( 1738 calls) Called by h_psi: h_psi:vloc : 77.83s CPU 79.11s WALL ( 878 calls) h_psi:vnl : 17.86s CPU 17.80s WALL ( 878 calls) add_vuspsi : 9.14s CPU 9.14s WALL ( 878 calls) General routines calbec : 11.92s CPU 11.87s WALL ( 1058 calls) fft : 0.34s CPU 0.34s WALL ( 635 calls) ffts : 0.08s CPU 0.08s WALL ( 164 calls) fftw : 88.81s CPU 90.52s WALL ( 378724 calls) interpolate : 0.18s CPU 0.17s WALL ( 164 calls) Parallel routines fft_scatter : 49.74s CPU 50.73s WALL ( 379523 calls) PWSCF : 3m20.10s CPU 3m24.70s WALL This run was terminated on: 20:48:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=