Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:37 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 35 10 2160 1635 246 Max 43 36 11 2166 1653 252 Sum 1519 1261 361 77831 59195 8977 bravais-lattice index = 14 lattice parameter (alat) = 9.5809 a.u. unit-cell volume = 1239.3587 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.580911 celldm(2)= 1.000000 celldm(3)= 1.627219 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.627219 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.614545 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( -0.8136095 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8136095 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) 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 ) ( -0.8136095 ) 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 ) ( -0.8136095 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8136095 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8136095 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) 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 ) ( -0.8136095 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8136095 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) 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 ) ( -0.8136095 ) 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 ) ( -0.8136095 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8136095 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8136095 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2048485), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2048485), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2048485), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2048485), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2048485), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2048485), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2048485), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 77831 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 59195 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 430, 108) NL pseudopotentials 1.10 Mb ( 215, 336) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2166) G-vector shells 0.01 Mb ( 1001) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 430, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 1.11 Mb ( 336, 2, 108) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 89.98271, renormalised to 90.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 2.5 total cpu time spent up to now is 15.5 secs total energy = -748.61322908 Ry Harris-Foulkes estimate = -749.03913752 Ry estimated scf accuracy < 0.61087429 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 4.0 total cpu time spent up to now is 22.8 secs total energy = -747.95530268 Ry Harris-Foulkes estimate = -749.15176997 Ry estimated scf accuracy < 5.06264072 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 5.6 total cpu time spent up to now is 32.2 secs total energy = -748.33480091 Ry Harris-Foulkes estimate = -749.39985743 Ry estimated scf accuracy < 10.09405277 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-04, avg # of iterations = 4.9 total cpu time spent up to now is 39.6 secs total energy = -748.82423553 Ry Harris-Foulkes estimate = -748.83079884 Ry estimated scf accuracy < 0.02035043 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 5.6 total cpu time spent up to now is 47.5 secs total energy = -748.82911738 Ry Harris-Foulkes estimate = -748.83029437 Ry estimated scf accuracy < 0.00251618 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 5.3 total cpu time spent up to now is 55.2 secs total energy = -748.82987296 Ry Harris-Foulkes estimate = -748.82991102 Ry estimated scf accuracy < 0.00016715 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.86E-07, avg # of iterations = 6.5 total cpu time spent up to now is 63.8 secs total energy = -748.82992443 Ry Harris-Foulkes estimate = -748.82993793 Ry estimated scf accuracy < 0.00005404 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -748.82992733 Ry Harris-Foulkes estimate = -748.82992964 Ry estimated scf accuracy < 0.00000811 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 4.9 total cpu time spent up to now is 75.6 secs total energy = -748.82993018 Ry Harris-Foulkes estimate = -748.82993021 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 5.9 total cpu time spent up to now is 83.6 secs total energy = -748.82993022 Ry Harris-Foulkes estimate = -748.82993029 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 1.6 total cpu time spent up to now is 87.8 secs total energy = -748.82993025 Ry Harris-Foulkes estimate = -748.82993025 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 4.6 total cpu time spent up to now is 95.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7475 PWs) bands (ev): -3.4233 -3.4233 -3.4196 -3.4196 -3.4146 -3.4146 -3.4120 -3.4120 -2.9698 -2.9698 -2.9680 -2.9680 -2.9650 -2.9650 -2.9598 -2.9598 -2.9563 -2.9563 -2.9494 -2.9494 2.3200 2.3200 3.7350 3.7350 5.4635 5.4635 7.2751 7.2751 7.3115 7.3115 7.6039 7.6039 8.0478 8.0478 8.1831 8.1831 8.1888 8.1888 8.4144 8.4144 8.4314 8.4314 8.5343 8.5343 8.6186 8.6186 8.6610 8.6610 9.1982 9.1982 9.3085 9.3085 9.3091 9.3091 9.4653 9.4653 9.4757 9.4757 9.5011 9.5011 9.5046 9.5046 9.9128 9.9128 9.9172 9.9172 10.1471 10.1471 10.2188 10.2188 10.2560 10.2560 10.5512 10.5512 10.9177 10.9177 10.9768 10.9768 10.9807 10.9807 11.0033 11.0033 11.0053 11.0053 11.0779 11.0779 11.0852 11.0852 11.0875 11.0875 11.1153 11.1153 11.2004 11.2004 11.2551 11.2551 11.2880 11.2880 11.2998 11.2998 11.6108 11.6108 11.6603 11.6603 12.2839 12.2839 12.2850 12.2852 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 0.9999 0.9999 0.9891 0.9891 0.9814 0.9814 0.9782 0.9782 0.8526 0.8526 0.0110 0.0110 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 k = 0.0000 0.0000 0.2048 ( 7367 PWs) bands (ev): -3.4221 -3.4221 -3.4203 -3.4203 -3.4135 -3.4135 -3.4122 -3.4122 -2.9691 -2.9691 -2.9681 -2.9681 -2.9625 -2.9625 -2.9582 -2.9582 -2.9571 -2.9571 -2.9519 -2.9519 2.5618 2.5618 3.2034 3.2034 6.1388 6.1388 7.0594 7.0594 7.4541 7.4541 7.4923 7.4923 7.9088 7.9088 7.9281 7.9281 7.9576 7.9576 8.0512 8.0512 8.6484 8.6484 8.7960 8.7960 9.0097 9.0097 9.0223 9.0223 9.2587 9.2587 9.2618 9.2618 9.2916 9.2916 9.3404 9.3404 9.3462 9.3462 9.3574 9.3574 9.3636 9.3636 9.7119 9.7119 10.2067 10.2067 10.2132 10.2132 10.5604 10.5604 10.5881 10.5881 10.7876 10.7876 10.8981 10.8981 10.9133 10.9133 10.9359 10.9359 10.9711 10.9711 10.9947 10.9947 11.0038 11.0038 11.0293 11.0293 11.0696 11.0696 11.0788 11.0788 11.1519 11.1519 11.1988 11.1988 11.2289 11.2289 11.2688 11.2688 11.4401 11.4401 11.4880 11.4880 12.2838 12.2848 12.2848 12.5350 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 0.9997 0.9997 0.9940 0.9940 0.9883 0.9883 0.2820 0.2820 0.0123 0.0123 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7407 PWs) bands (ev): -3.4244 -3.4244 -3.4207 -3.4207 -3.4143 -3.4143 -3.4115 -3.4115 -2.9710 -2.9710 -2.9685 -2.9685 -2.9653 -2.9653 -2.9601 -2.9601 -2.9566 -2.9566 -2.9491 -2.9491 2.5202 2.5202 3.8604 3.8604 5.6030 5.6030 6.7429 6.7429 7.4526 7.4526 7.9775 7.9775 7.9983 7.9983 8.0682 8.0682 8.2107 8.2107 8.3708 8.3708 8.4991 8.4991 8.5113 8.5113 8.7258 8.7258 8.9947 8.9947 9.2065 9.2065 9.2926 9.2926 9.3389 9.3389 9.3685 9.3685 9.5407 9.5407 9.5627 9.5627 9.6703 9.6703 9.7888 9.7888 9.8597 9.8597 9.9350 9.9350 9.9721 9.9721 10.1068 10.1068 10.4445 10.4445 10.5239 10.5239 10.5890 10.5890 10.7937 10.7937 10.8368 10.8368 11.0040 11.0040 11.0441 11.0441 11.0879 11.0879 11.1192 11.1192 11.1516 11.1516 11.2209 11.2209 11.2385 11.2385 11.4775 11.4775 11.6654 11.6654 11.6741 11.6741 11.7764 11.7764 12.1106 12.1106 12.2339 12.2340 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 0.9991 0.9991 0.9775 0.9775 0.8136 0.8136 0.2865 0.2865 0.0025 0.0025 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2048 ( 7378 PWs) bands (ev): -3.4234 -3.4234 -3.4216 -3.4216 -3.4133 -3.4133 -3.4121 -3.4121 -2.9703 -2.9703 -2.9691 -2.9691 -2.9631 -2.9631 -2.9587 -2.9587 -2.9573 -2.9573 -2.9519 -2.9519 2.7520 2.7520 3.3634 3.3634 6.2177 6.2177 6.7774 6.7774 7.5450 7.5450 7.6175 7.6175 7.6275 7.6275 8.0488 8.0488 8.0694 8.0694 8.2231 8.2231 8.6659 8.6659 8.7434 8.7434 9.0589 9.0589 9.0677 9.0677 9.1760 9.1760 9.2803 9.2803 9.3055 9.3055 9.3745 9.3745 9.3879 9.3879 9.4435 9.4435 9.4645 9.4645 9.6229 9.6229 10.1483 10.1483 10.1639 10.1639 10.3252 10.3252 10.3468 10.3468 10.5282 10.5282 10.5514 10.5514 10.5928 10.5928 10.6998 10.6998 10.7393 10.7393 10.8951 10.8951 11.0451 11.0451 11.0705 11.0705 11.1584 11.1584 11.1788 11.1788 11.2182 11.2182 11.2373 11.2373 11.3630 11.3630 11.4187 11.4187 11.4672 11.4672 11.6232 11.6232 12.2495 12.2495 12.2846 12.2846 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 0.9990 0.9990 0.9936 0.9936 0.1963 0.1963 0.0515 0.0515 0.0030 0.0030 0.0007 0.0007 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 ( 7389 PWs) bands (ev): -3.4271 -3.4271 -3.4234 -3.4234 -3.4138 -3.4138 -3.4110 -3.4110 -2.9738 -2.9738 -2.9708 -2.9708 -2.9663 -2.9663 -2.9603 -2.9603 -2.9574 -2.9574 -2.9486 -2.9486 3.0019 3.0019 4.1307 4.1307 5.9519 5.9519 6.1746 6.1746 7.5691 7.5691 7.6794 7.6794 7.8709 7.8709 8.2920 8.2920 8.3567 8.3567 8.6695 8.6695 8.7164 8.7164 8.8260 8.8260 8.9141 8.9141 8.9416 8.9416 9.0807 9.0807 9.1883 9.1883 9.3603 9.3603 9.3775 9.3775 9.5395 9.5395 9.5665 9.5665 9.5841 9.5841 9.6361 9.6361 9.6788 9.6788 9.7397 9.7397 10.0124 10.0124 10.1346 10.1346 10.1994 10.1994 10.2515 10.2515 10.2565 10.2565 10.3026 10.3026 10.3460 10.3460 10.8382 10.8382 10.9675 10.9675 11.1002 11.1002 11.1187 11.1187 11.1646 11.1646 11.2520 11.2520 11.2524 11.2524 11.4366 11.4366 11.6821 11.6821 11.8918 11.8918 12.0334 12.0334 12.1359 12.1359 12.1714 12.1715 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 0.9461 0.9461 0.8185 0.8185 0.1340 0.1340 0.0003 0.0003 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 k = 0.0000 0.3849 0.2048 ( 7400 PWs) bands (ev): -3.4262 -3.4262 -3.4243 -3.4243 -3.4130 -3.4130 -3.4116 -3.4116 -2.9731 -2.9731 -2.9716 -2.9716 -2.9642 -2.9642 -2.9598 -2.9598 -2.9574 -2.9574 -2.9516 -2.9516 3.2032 3.2032 3.7263 3.7263 6.3538 6.3538 6.4368 6.4368 7.1921 7.1921 7.5114 7.5114 8.0170 8.0170 8.2363 8.2363 8.3646 8.3646 8.3854 8.3854 8.6243 8.6243 8.6834 8.6834 9.0362 9.0362 9.1343 9.1343 9.2808 9.2808 9.2973 9.2973 9.3396 9.3396 9.4225 9.4225 9.4613 9.4613 9.4987 9.4987 9.5431 9.5431 9.6127 9.6127 9.7884 9.7884 9.9294 9.9294 10.0088 10.0088 10.1281 10.1281 10.1704 10.1704 10.1944 10.1944 10.2268 10.2268 10.2709 10.2709 10.3050 10.3050 10.6867 10.6867 11.0612 11.0612 11.0999 11.0999 11.1257 11.1257 11.1891 11.1891 11.2083 11.2083 11.3107 11.3107 11.4945 11.4945 11.5972 11.5972 11.8563 11.8563 11.9262 11.9262 12.0869 12.0869 12.2441 12.2442 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 0.9968 0.9968 0.9473 0.9473 0.7294 0.7294 0.0249 0.0249 0.0062 0.0062 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7396 PWs) bands (ev): -3.4285 -3.4285 -3.4248 -3.4248 -3.4136 -3.4136 -3.4109 -3.4109 -2.9753 -2.9753 -2.9723 -2.9723 -2.9668 -2.9668 -2.9602 -2.9602 -2.9578 -2.9578 -2.9485 -2.9485 3.3120 3.3120 4.2766 4.2766 5.8840 5.8840 6.2162 6.2162 7.4041 7.4041 7.4395 7.4395 8.2798 8.2798 8.4707 8.4707 8.5080 8.5080 8.5331 8.5331 8.5762 8.5762 8.7766 8.7766 9.0246 9.0246 9.1192 9.1192 9.1459 9.1459 9.2911 9.2911 9.3388 9.3388 9.3585 9.3585 9.4114 9.4114 9.4194 9.4194 9.5842 9.5842 9.6166 9.6166 9.7021 9.7021 9.7611 9.7611 9.7912 9.7912 9.8418 9.8418 9.9053 9.9053 10.0798 10.0798 10.1102 10.1102 10.4099 10.4099 10.5578 10.5578 10.6419 10.6419 10.9040 10.9040 11.0844 11.0844 11.1499 11.1499 11.1651 11.1651 11.2277 11.2277 11.2855 11.2855 11.5177 11.5177 11.6238 11.6238 11.8017 11.8017 12.0832 12.0832 12.0835 12.0835 12.1670 12.1670 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 0.9825 0.9825 0.3138 0.3138 0.1300 0.1300 0.0015 0.0015 0.0000 0.0000 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 = 0.0000-0.5774 0.2048 ( 7400 PWs) bands (ev): -3.4276 -3.4276 -3.4258 -3.4258 -3.4128 -3.4128 -3.4114 -3.4114 -2.9746 -2.9746 -2.9731 -2.9731 -2.9647 -2.9647 -2.9603 -2.9603 -2.9573 -2.9573 -2.9514 -2.9514 3.4854 3.4854 3.9364 3.9364 6.1551 6.1551 6.7115 6.7115 6.8256 6.8256 7.3945 7.3945 8.3175 8.3175 8.3627 8.3627 8.3872 8.3872 8.4935 8.4935 8.6654 8.6654 8.8060 8.8060 9.0620 9.0620 9.0941 9.0941 9.1457 9.1457 9.2823 9.2823 9.4145 9.4145 9.4207 9.4207 9.4807 9.4807 9.4969 9.4969 9.5733 9.5733 9.6354 9.6354 9.6516 9.6516 9.7475 9.7475 9.8844 9.8844 9.8960 9.8960 9.9097 9.9097 10.0296 10.0296 10.1005 10.1005 10.1702 10.1702 10.2391 10.2391 10.5945 10.5945 11.0994 11.0994 11.1147 11.1147 11.1625 11.1625 11.1704 11.1704 11.2111 11.2111 11.4780 11.4780 11.5913 11.5913 11.6337 11.6337 11.7169 11.7169 11.9280 11.9280 12.1387 12.1387 12.3193 12.3194 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 0.9492 0.9492 0.8587 0.8587 0.1527 0.1527 0.0916 0.0916 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 k = 0.1667 0.2887-0.0000 ( 7403 PWs) bands (ev): -3.4264 -3.4264 -3.4227 -3.4227 -3.4140 -3.4140 -3.4112 -3.4112 -2.9730 -2.9730 -2.9702 -2.9702 -2.9660 -2.9660 -2.9604 -2.9604 -2.9573 -2.9573 -2.9488 -2.9488 2.8636 2.8636 4.0577 4.0577 5.8582 5.8582 6.3529 6.3529 7.6493 7.6493 7.6814 7.6814 7.9827 7.9827 8.0909 8.0909 8.2605 8.2605 8.5279 8.5279 8.6130 8.6130 8.7770 8.7770 8.8288 8.8288 9.0882 9.0882 9.1338 9.1338 9.2013 9.2013 9.2354 9.2354 9.4965 9.4965 9.5604 9.5604 9.5836 9.5836 9.5994 9.5994 9.7503 9.7503 9.8254 9.8254 9.8313 9.8313 9.9199 9.9199 10.0473 10.0473 10.1957 10.1957 10.2513 10.2513 10.2925 10.2925 10.4376 10.4376 10.5208 10.5208 10.9752 10.9752 11.0247 11.0247 11.0479 11.0479 11.0777 11.0777 11.1462 11.1462 11.1611 11.1611 11.3563 11.3563 11.5077 11.5077 11.7065 11.7065 11.8938 11.8938 11.9789 11.9789 12.0753 12.0753 12.0834 12.0834 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 0.9998 0.9998 0.9988 0.9988 0.9892 0.9892 0.3742 0.3742 0.1665 0.1665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2048 ( 7404 PWs) bands (ev): -3.4255 -3.4255 -3.4236 -3.4236 -3.4132 -3.4132 -3.4118 -3.4118 -2.9724 -2.9724 -2.9709 -2.9709 -2.9639 -2.9639 -2.9595 -2.9595 -2.9576 -2.9576 -2.9518 -2.9518 3.0749 3.0749 3.6259 3.6259 6.3669 6.3669 6.4989 6.4989 7.3593 7.3593 7.6290 7.6290 7.8176 7.8176 8.1377 8.1377 8.1429 8.1429 8.4659 8.4659 8.6025 8.6025 8.6774 8.6774 9.0079 9.0079 9.0344 9.0344 9.1250 9.1250 9.3335 9.3335 9.4219 9.4219 9.4372 9.4372 9.5050 9.5050 9.5240 9.5240 9.5486 9.5486 9.6038 9.6038 9.9327 9.9327 9.9678 9.9678 10.0477 10.0477 10.1383 10.1383 10.2468 10.2468 10.2736 10.2736 10.3230 10.3230 10.3532 10.3532 10.5116 10.5116 10.8417 10.8417 10.9266 10.9266 11.0293 11.0293 11.1051 11.1051 11.1370 11.1370 11.2396 11.2396 11.4088 11.4088 11.4373 11.4373 11.6798 11.6798 11.7968 11.7968 11.8173 11.8173 12.1743 12.1743 12.2378 12.2378 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 0.9997 0.9997 0.9247 0.9247 0.5413 0.5413 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7395 PWs) bands (ev): -3.4285 -3.4285 -3.4248 -3.4248 -3.4137 -3.4137 -3.4108 -3.4108 -2.9753 -2.9753 -2.9723 -2.9723 -2.9668 -2.9668 -2.9604 -2.9604 -2.9580 -2.9580 -2.9485 -2.9485 3.2817 3.2817 4.2620 4.2620 6.1022 6.1022 6.2377 6.2377 7.3628 7.3628 7.5755 7.5755 7.9104 7.9104 8.1912 8.1912 8.3552 8.3552 8.5931 8.5931 8.6869 8.6869 8.8784 8.8784 8.9981 8.9981 9.0812 9.0812 9.1172 9.1172 9.1698 9.1698 9.3111 9.3111 9.4246 9.4246 9.5112 9.5112 9.5487 9.5487 9.6287 9.6287 9.6685 9.6685 9.7039 9.7039 9.7953 9.7953 9.8438 9.8438 9.8933 9.8933 9.9765 9.9765 10.0749 10.0749 10.1238 10.1238 10.4125 10.4125 10.5125 10.5125 10.6977 10.6977 10.8969 10.8969 11.0025 11.0025 11.0306 11.0306 11.1509 11.1509 11.2696 11.2696 11.2863 11.2863 11.4964 11.4964 11.8125 11.8125 11.9279 11.9279 11.9636 11.9636 12.1360 12.1360 12.2389 12.2389 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 0.9997 0.9997 0.2967 0.2967 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 k = 0.1667 0.4811 0.2048 ( 7401 PWs) bands (ev): -3.4276 -3.4276 -3.4258 -3.4258 -3.4129 -3.4129 -3.4114 -3.4114 -2.9746 -2.9746 -2.9730 -2.9730 -2.9646 -2.9646 -2.9603 -2.9603 -2.9576 -2.9576 -2.9516 -2.9516 3.4587 3.4587 3.9172 3.9172 6.3486 6.3486 6.6707 6.6707 7.1145 7.1145 7.4833 7.4833 7.8872 7.8872 8.0940 8.0940 8.2942 8.2942 8.4401 8.4401 8.6263 8.6263 8.7966 8.7966 8.9379 8.9379 8.9932 8.9932 9.1411 9.1411 9.3617 9.3617 9.4249 9.4249 9.4650 9.4650 9.5085 9.5085 9.5407 9.5407 9.6658 9.6658 9.6831 9.6831 9.7732 9.7732 9.8110 9.8110 9.8324 9.8324 9.8935 9.8935 10.0172 10.0172 10.0752 10.0752 10.1114 10.1114 10.1502 10.1502 10.4494 10.4494 10.6674 10.6674 10.9024 10.9024 11.0049 11.0049 11.0545 11.0545 11.1593 11.1593 11.2340 11.2340 11.5521 11.5521 11.6313 11.6313 11.7122 11.7122 11.9296 11.9296 11.9874 11.9874 12.1050 12.1050 12.2764 12.2764 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 0.9999 0.9999 0.9980 0.9980 0.1854 0.1854 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 k = 0.3333 0.5774-0.0000 ( 7413 PWs) bands (ev): -3.4293 -3.4293 -3.4256 -3.4256 -3.4139 -3.4139 -3.4107 -3.4107 -2.9763 -2.9763 -2.9728 -2.9728 -2.9670 -2.9670 -2.9607 -2.9607 -2.9584 -2.9584 -2.9486 -2.9486 3.4148 3.4148 4.3168 4.3168 6.4402 6.4402 6.5992 6.5992 6.6214 6.6214 7.9058 7.9058 7.9092 7.9092 7.9610 7.9610 7.9696 7.9696 8.5294 8.5294 8.7987 8.7987 8.9361 8.9361 9.0208 9.0208 9.0391 9.0391 9.1421 9.1421 9.1567 9.1567 9.4212 9.4212 9.4537 9.4537 9.4613 9.4613 9.5612 9.5612 9.5820 9.5820 9.6054 9.6054 9.8496 9.8496 9.8722 9.8722 9.9105 9.9105 9.9312 9.9312 9.9377 9.9377 9.9503 9.9503 9.9754 9.9754 10.5574 10.5574 10.5760 10.5760 10.6472 10.6472 10.6473 10.6473 10.8751 10.8751 10.8916 10.8916 11.2843 11.2843 11.2987 11.2987 11.4416 11.4416 11.4419 11.4419 11.9506 11.9506 11.9610 11.9610 11.9693 11.9693 12.3996 12.3996 12.4010 12.4011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2048 ( 7410 PWs) bands (ev): -3.4284 -3.4284 -3.4265 -3.4265 -3.4129 -3.4129 -3.4114 -3.4114 -2.9755 -2.9755 -2.9737 -2.9737 -2.9649 -2.9649 -2.9605 -2.9605 -2.9577 -2.9577 -2.9517 -2.9517 3.5782 3.5782 4.0022 4.0022 6.8277 6.8277 6.8509 6.8509 6.9840 6.9840 7.4743 7.4743 7.4870 7.4870 7.9449 7.9449 8.1015 8.1015 8.1079 8.1079 8.7851 8.7851 8.7903 8.7903 8.9450 8.9450 8.9698 8.9698 9.2698 9.2698 9.2899 9.2899 9.4132 9.4132 9.4200 9.4200 9.4243 9.4243 9.6162 9.6162 9.6999 9.6999 9.7930 9.7930 9.8026 9.8026 9.8344 9.8344 9.8713 9.8713 9.8752 9.8752 9.9887 9.9887 10.0094 10.0094 10.1943 10.1943 10.2902 10.2902 10.3115 10.3115 10.5070 10.5070 10.9029 10.9029 10.9075 10.9075 10.9916 10.9916 11.3023 11.3023 11.3073 11.3073 11.5809 11.5809 11.6789 11.6789 11.6981 11.6981 12.0049 12.0049 12.0164 12.0164 12.1933 12.1933 12.3134 12.3137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1392 ev ! total energy = -748.82993025 Ry Harris-Foulkes estimate = -748.82993026 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.43790505 Ry hartree contribution = 230.53298577 Ry xc contribution = -297.41041835 Ry ewald contribution = -428.51298940 Ry smearing contrib. (-TS) = -0.00160322 Ry convergence has been achieved in 12 iterations Writing output data file Zr2GaFe3.save init_run : 3.10s CPU 3.22s WALL ( 1 calls) electrons : 89.51s CPU 90.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.80s CPU 2.84s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 78.41s CPU 79.30s WALL ( 13 calls) sum_band : 9.46s CPU 9.57s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.52s CPU 1.57s WALL ( 13 calls) mix_rho : 0.06s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 378 calls) cegterg : 74.92s CPU 75.73s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.86s WALL ( 182 calls) addusdens : 0.80s CPU 0.80s WALL ( 13 calls) Called by *egterg: h_psi : 38.23s CPU 38.62s WALL ( 976 calls) s_psi : 6.12s CPU 6.20s WALL ( 976 calls) g_psi : 0.10s CPU 0.10s WALL ( 780 calls) cdiaghg : 23.24s CPU 23.49s WALL ( 948 calls) cegterg:over : 3.37s CPU 3.43s WALL ( 780 calls) cegterg:upda : 3.16s CPU 3.19s WALL ( 780 calls) cegterg:last : 1.00s CPU 1.01s WALL ( 188 calls) cdiaghg:chol : 1.41s CPU 1.47s WALL ( 948 calls) cdiaghg:inve : 1.15s CPU 1.07s WALL ( 948 calls) cdiaghg:para : 1.98s CPU 1.96s WALL ( 1896 calls) Called by h_psi: h_psi:vloc : 27.54s CPU 28.00s WALL ( 976 calls) h_psi:vnl : 10.54s CPU 10.46s WALL ( 976 calls) add_vuspsi : 5.74s CPU 5.67s WALL ( 976 calls) General routines calbec : 6.34s CPU 6.38s WALL ( 1158 calls) fft : 0.15s CPU 0.14s WALL ( 397 calls) ffts : 0.01s CPU 0.02s WALL ( 104 calls) fftw : 30.30s CPU 30.75s WALL ( 281592 calls) interpolate : 0.04s CPU 0.06s WALL ( 104 calls) Parallel routines fft_scatter : 10.34s CPU 10.59s WALL ( 282093 calls) PWSCF : 1m36.24s CPU 1m38.61s WALL This run was terminated on: 18:14:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=