Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:12:28 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 34 10 1035 792 126 Max 42 35 11 1038 808 129 Sum 1483 1237 361 37309 28763 4573 bravais-lattice index = 14 lattice parameter (alat) = 9.4699 a.u. unit-cell volume = 600.5149 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.469919 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 37309 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 28763 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 204, 48) NL pseudopotentials 0.26 Mb ( 102, 168) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1036) G-vector shells 0.00 Mb ( 293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 204, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.25 Mb ( 168, 2, 48) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 39.99353, renormalised to 40.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 25.5 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 = 9.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 9.9 secs total energy = -264.35159729 Ry Harris-Foulkes estimate = -264.72833609 Ry estimated scf accuracy < 0.50888464 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 4.8 total cpu time spent up to now is 15.6 secs total energy = -263.60015294 Ry Harris-Foulkes estimate = -265.43544215 Ry estimated scf accuracy < 9.27582606 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 5.6 total cpu time spent up to now is 21.7 secs total energy = -264.52286277 Ry Harris-Foulkes estimate = -264.67826519 Ry estimated scf accuracy < 0.95770840 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 1.2 total cpu time spent up to now is 24.5 secs total energy = -264.56583584 Ry Harris-Foulkes estimate = -264.57075546 Ry estimated scf accuracy < 0.13836618 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 2.9 total cpu time spent up to now is 27.6 secs total energy = -264.56719480 Ry Harris-Foulkes estimate = -264.58012791 Ry estimated scf accuracy < 0.10581121 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 4.5 total cpu time spent up to now is 31.6 secs total energy = -264.59011500 Ry Harris-Foulkes estimate = -264.59790270 Ry estimated scf accuracy < 0.10340680 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 34.3 secs total energy = -264.58791167 Ry Harris-Foulkes estimate = -264.59223952 Ry estimated scf accuracy < 0.05844984 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.9 secs total energy = -264.58598875 Ry Harris-Foulkes estimate = -264.58912151 Ry estimated scf accuracy < 0.02819689 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-05, avg # of iterations = 2.1 total cpu time spent up to now is 39.9 secs total energy = -264.58747971 Ry Harris-Foulkes estimate = -264.58781574 Ry estimated scf accuracy < 0.00484867 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 5.3 total cpu time spent up to now is 44.9 secs total energy = -264.59088138 Ry Harris-Foulkes estimate = -264.59095223 Ry estimated scf accuracy < 0.00611488 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 47.6 secs total energy = -264.59030914 Ry Harris-Foulkes estimate = -264.59090190 Ry estimated scf accuracy < 0.00582358 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.0 total cpu time spent up to now is 50.3 secs total energy = -264.59040951 Ry Harris-Foulkes estimate = -264.59046137 Ry estimated scf accuracy < 0.00128747 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-06, avg # of iterations = 2.3 total cpu time spent up to now is 53.3 secs total energy = -264.59045524 Ry Harris-Foulkes estimate = -264.59045687 Ry estimated scf accuracy < 0.00086528 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 56.0 secs total energy = -264.59045430 Ry Harris-Foulkes estimate = -264.59046963 Ry estimated scf accuracy < 0.00069706 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 1.0 total cpu time spent up to now is 58.7 secs total energy = -264.59047321 Ry Harris-Foulkes estimate = -264.59046686 Ry estimated scf accuracy < 0.00050219 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 1.1 total cpu time spent up to now is 61.4 secs total energy = -264.59044012 Ry Harris-Foulkes estimate = -264.59048228 Ry estimated scf accuracy < 0.00045490 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 3.2 total cpu time spent up to now is 64.6 secs total energy = -264.59047160 Ry Harris-Foulkes estimate = -264.59047504 Ry estimated scf accuracy < 0.00005145 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 5.3 total cpu time spent up to now is 70.2 secs total energy = -264.59055062 Ry Harris-Foulkes estimate = -264.59055026 Ry estimated scf accuracy < 0.00023189 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 72.8 secs total energy = -264.59054424 Ry Harris-Foulkes estimate = -264.59055077 Ry estimated scf accuracy < 0.00023618 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 75.5 secs total energy = -264.59055240 Ry Harris-Foulkes estimate = -264.59054461 Ry estimated scf accuracy < 0.00018602 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 78.2 secs total energy = -264.59050485 Ry Harris-Foulkes estimate = -264.59055296 Ry estimated scf accuracy < 0.00024765 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 4.1 total cpu time spent up to now is 83.0 secs total energy = -264.59054403 Ry Harris-Foulkes estimate = -264.59053775 Ry estimated scf accuracy < 0.00006198 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 85.7 secs total energy = -264.59053524 Ry Harris-Foulkes estimate = -264.59054537 Ry estimated scf accuracy < 0.00012287 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 88.4 secs total energy = -264.59053637 Ry Harris-Foulkes estimate = -264.59053653 Ry estimated scf accuracy < 0.00006413 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 91.1 secs total energy = -264.59053868 Ry Harris-Foulkes estimate = -264.59053646 Ry estimated scf accuracy < 0.00005932 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 93.8 secs total energy = -264.59053644 Ry Harris-Foulkes estimate = -264.59053880 Ry estimated scf accuracy < 0.00007282 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 96.4 secs total energy = -264.59052768 Ry Harris-Foulkes estimate = -264.59053660 Ry estimated scf accuracy < 0.00005214 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.7 total cpu time spent up to now is 99.3 secs total energy = -264.59053217 Ry Harris-Foulkes estimate = -264.59053198 Ry estimated scf accuracy < 0.00000009 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 10.6 total cpu time spent up to now is 108.7 secs total energy = -264.59053111 Ry Harris-Foulkes estimate = -264.59054081 Ry estimated scf accuracy < 0.00010604 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 7.6 total cpu time spent up to now is 116.2 secs total energy = -264.59053335 Ry Harris-Foulkes estimate = -264.59053431 Ry estimated scf accuracy < 0.00000910 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 5.2 total cpu time spent up to now is 122.0 secs total energy = -264.59053370 Ry Harris-Foulkes estimate = -264.59053376 Ry estimated scf accuracy < 0.00000018 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 4.3 total cpu time spent up to now is 127.5 secs total energy = -264.59053374 Ry Harris-Foulkes estimate = -264.59053383 Ry estimated scf accuracy < 0.00000115 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 130.8 secs total energy = -264.59053374 Ry Harris-Foulkes estimate = -264.59053376 Ry estimated scf accuracy < 0.00000031 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 133.5 secs total energy = -264.59053373 Ry Harris-Foulkes estimate = -264.59053375 Ry estimated scf accuracy < 0.00000020 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.6 total cpu time spent up to now is 136.8 secs total energy = -264.59053373 Ry Harris-Foulkes estimate = -264.59053374 Ry estimated scf accuracy < 0.00000003 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 4.9 total cpu time spent up to now is 141.9 secs total energy = -264.59053376 Ry Harris-Foulkes estimate = -264.59053376 Ry estimated scf accuracy < 0.00000006 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 1.2 total cpu time spent up to now is 144.6 secs total energy = -264.59053375 Ry Harris-Foulkes estimate = -264.59053376 Ry estimated scf accuracy < 0.00000007 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 1.0 total cpu time spent up to now is 147.3 secs total energy = -264.59053375 Ry Harris-Foulkes estimate = -264.59053375 Ry estimated scf accuracy < 0.00000004 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 1.0 total cpu time spent up to now is 150.0 secs total energy = -264.59053375 Ry Harris-Foulkes estimate = -264.59053375 Ry estimated scf accuracy < 0.00000002 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 1.0 total cpu time spent up to now is 152.7 secs total energy = -264.59053375 Ry Harris-Foulkes estimate = -264.59053375 Ry estimated scf accuracy < 0.00000002 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-11, avg # of iterations = 1.2 total cpu time spent up to now is 155.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3647 PWs) bands (ev): 3.7486 3.7486 7.2508 7.2508 7.6948 7.6948 7.7169 7.7169 7.7169 7.7169 8.7109 8.7109 8.7306 8.7306 8.7306 8.7306 8.9461 8.9461 8.9461 8.9461 9.6488 9.6488 9.6488 9.6488 10.5838 10.5838 10.6426 10.6426 10.6426 10.6426 10.6567 10.6567 10.6567 10.6567 10.7205 10.7205 10.8814 10.8814 10.8814 10.8814 10.9269 10.9269 10.9269 10.9269 10.9960 10.9960 12.1531 12.1531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9990 0.9990 0.8616 0.8616 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3602 PWs) bands (ev): 4.0516 4.0516 7.3200 7.3200 7.6983 7.6983 7.7145 7.7145 7.7864 7.7864 8.4837 8.4837 8.7485 8.7485 8.7523 8.7523 9.0005 9.0005 9.0013 9.0013 9.7156 9.7156 9.7171 9.7171 10.1082 10.1082 10.2317 10.2317 10.2524 10.2524 10.7212 10.7212 10.7302 10.7302 10.8047 10.8047 10.9105 10.9105 10.9454 10.9454 10.9683 10.9683 11.1806 11.1806 11.2116 11.2116 11.3545 11.3545 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 0.9997 0.9997 0.9961 0.9961 0.9794 0.9794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3615 PWs) bands (ev): 4.8886 4.8886 7.1199 7.1199 7.7323 7.7323 7.7514 7.7514 7.9476 7.9476 8.1482 8.1482 8.8908 8.8908 8.8996 8.8996 9.1294 9.1294 9.1294 9.1294 9.4299 9.4299 9.5191 9.5191 9.5305 9.5305 9.9207 9.9207 9.9360 9.9360 9.9544 9.9544 10.8046 10.8046 10.8449 10.8449 10.9249 10.9249 10.9954 10.9954 11.0468 11.0468 11.4953 11.4953 11.6927 11.6927 11.7150 11.7150 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 0.9991 0.9991 0.8671 0.8671 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3600 PWs) bands (ev): 5.8049 5.8049 6.4144 6.4144 7.6955 7.6955 7.7766 7.7766 7.7979 7.7979 8.4574 8.4574 9.0072 9.0072 9.0234 9.0234 9.2445 9.2445 9.2448 9.2448 9.2695 9.2695 9.2848 9.2848 9.2878 9.2878 9.4174 9.4174 9.7722 9.7722 9.8028 9.8028 10.8387 10.8387 10.8566 10.8566 10.9329 10.9329 11.1034 11.1034 11.1531 11.1531 11.5381 11.5381 11.5630 11.5630 12.1190 12.1191 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 0.9984 0.9984 0.0023 0.0023 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3602 PWs) bands (ev): 4.0516 4.0516 7.3200 7.3200 7.6983 7.6983 7.7145 7.7145 7.7864 7.7864 8.4837 8.4837 8.7485 8.7485 8.7523 8.7523 9.0005 9.0005 9.0013 9.0013 9.7156 9.7156 9.7171 9.7171 10.1082 10.1082 10.2317 10.2317 10.2524 10.2524 10.7212 10.7212 10.7302 10.7302 10.8047 10.8047 10.9105 10.9105 10.9454 10.9454 10.9683 10.9683 11.1806 11.1806 11.2116 11.2116 11.3545 11.3545 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 0.9997 0.9997 0.9961 0.9961 0.9794 0.9794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3603 PWs) bands (ev): 4.1508 4.1508 7.3829 7.3829 7.4293 7.4293 7.8930 7.8930 7.9026 7.9026 8.5393 8.5393 8.7644 8.7644 8.7750 8.7750 8.9985 8.9985 9.0268 9.0268 9.5444 9.5444 9.7999 9.7999 9.9251 9.9251 10.1811 10.1811 10.2154 10.2154 10.6358 10.6358 10.6480 10.6480 10.7772 10.7772 10.8566 10.8566 11.0032 11.0032 11.1418 11.1418 11.1464 11.1464 11.1745 11.1745 11.2140 11.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7864 0.7864 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3583 PWs) bands (ev): 4.8038 4.8038 7.2510 7.2510 7.4733 7.4733 8.0272 8.0272 8.1332 8.1332 8.2375 8.2375 8.8574 8.8574 8.9168 8.9168 9.0527 9.0527 9.1389 9.1389 9.4320 9.4320 9.4644 9.4644 9.6707 9.6707 9.7467 9.7467 9.9344 9.9344 10.1523 10.1523 10.5782 10.5782 10.6235 10.6235 10.8531 10.8531 11.0298 11.0298 11.0794 11.0794 11.2186 11.2186 11.4831 11.4831 11.5121 11.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3429 0.3429 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3576 PWs) bands (ev): 5.7807 5.7807 6.7306 6.7306 7.5868 7.5868 7.8056 7.8056 7.9782 7.9782 8.4698 8.4698 8.9254 8.9254 8.9808 8.9808 9.1055 9.1055 9.2658 9.2658 9.2716 9.2716 9.3344 9.3344 9.4149 9.4149 9.4528 9.4528 9.7029 9.7029 9.7898 9.7898 10.6042 10.6042 10.6533 10.6533 10.7770 10.7770 10.9695 10.9695 11.0902 11.0902 11.6214 11.6214 11.6918 11.6918 11.8661 11.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3574 PWs) bands (ev): 5.4495 5.4495 7.0173 7.0173 7.6190 7.6190 7.7421 7.7421 7.9069 7.9069 8.3588 8.3588 8.8873 8.8873 9.0870 9.0870 9.1786 9.1786 9.2064 9.2064 9.2707 9.2707 9.3785 9.3785 9.4103 9.4103 9.4797 9.4797 9.8584 9.8584 9.9464 9.9464 10.6105 10.6105 10.6840 10.6840 10.7212 10.7212 10.9287 10.9287 11.1508 11.1508 11.4099 11.4099 11.5962 11.5962 11.9532 11.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3591 PWs) bands (ev): 4.5308 4.5308 7.3892 7.3892 7.6116 7.6116 7.6328 7.6328 8.0642 8.0642 8.2487 8.2487 8.8106 8.8106 8.8836 8.8836 9.0785 9.0785 9.0916 9.0916 9.4109 9.4109 9.7440 9.7440 9.8085 9.8085 9.9850 9.9850 10.0209 10.0209 10.2704 10.2704 10.6822 10.6822 10.7544 10.7544 10.8849 10.8849 10.9547 10.9547 11.0337 11.0337 11.0769 11.0769 11.3379 11.3379 11.7150 11.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.2814 0.2814 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3615 PWs) bands (ev): 4.8886 4.8886 7.1199 7.1199 7.7323 7.7323 7.7514 7.7514 7.9476 7.9476 8.1482 8.1482 8.8908 8.8908 8.8996 8.8996 9.1294 9.1294 9.1294 9.1294 9.4299 9.4299 9.5191 9.5191 9.5305 9.5305 9.9207 9.9207 9.9360 9.9360 9.9544 9.9544 10.8046 10.8046 10.8449 10.8449 10.9249 10.9249 10.9954 10.9954 11.0468 11.0468 11.4953 11.4953 11.6927 11.6927 11.7150 11.7150 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 0.9991 0.9991 0.8671 0.8671 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3583 PWs) bands (ev): 4.8038 4.8038 7.2510 7.2510 7.4733 7.4733 8.0272 8.0272 8.1332 8.1332 8.2375 8.2375 8.8574 8.8574 8.9168 8.9168 9.0527 9.0527 9.1389 9.1389 9.4320 9.4320 9.4644 9.4644 9.6707 9.6707 9.7467 9.7467 9.9344 9.9344 10.1523 10.1523 10.5782 10.5782 10.6235 10.6235 10.8531 10.8531 11.0298 11.0298 11.0794 11.0794 11.2186 11.2186 11.4831 11.4831 11.5121 11.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3429 0.3429 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3567 PWs) bands (ev): 5.2333 5.2333 7.0014 7.0014 7.7238 7.7238 8.3190 8.3190 8.3448 8.3448 8.3452 8.3452 8.7523 8.7523 9.0556 9.0556 9.0623 9.0623 9.2055 9.2055 9.2676 9.2676 9.3538 9.3538 9.4207 9.4207 9.5767 9.5767 9.5885 9.5885 9.9010 9.9010 10.3548 10.3548 10.3809 10.3809 10.8392 10.8392 11.1121 11.1121 11.1287 11.1287 11.1550 11.1550 11.2674 11.2674 11.3045 11.3045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3578 PWs) bands (ev): 6.0084 6.0084 6.8529 6.8529 7.6706 7.6706 7.9544 7.9544 8.4622 8.4622 8.5418 8.5418 8.7703 8.7703 8.9016 8.9016 8.9548 8.9548 9.2065 9.2065 9.2910 9.2910 9.3195 9.3195 9.3793 9.3793 9.4559 9.4559 9.5709 9.5709 9.6851 9.6851 10.1918 10.1918 10.2491 10.2491 10.7644 10.7644 10.8258 10.8258 11.0287 11.0287 11.2852 11.2852 11.4518 11.4518 11.5762 11.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3600 0.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3578 PWs) bands (ev): 6.1925 6.1925 6.9831 6.9831 7.3215 7.3215 7.8231 7.8231 8.0733 8.0733 8.4995 8.4995 8.9155 8.9155 8.9521 8.9521 9.0419 9.0419 9.0486 9.0486 9.2873 9.2873 9.3191 9.3191 9.3542 9.3542 9.5980 9.5980 9.6792 9.6792 10.0448 10.0448 10.1650 10.1650 10.4315 10.4315 10.5650 10.5650 10.6165 10.6165 11.1566 11.1566 11.4110 11.4110 11.6195 11.6195 11.8579 11.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3574 PWs) bands (ev): 5.4495 5.4495 7.0173 7.0173 7.6190 7.6190 7.7421 7.7421 7.9069 7.9069 8.3588 8.3588 8.8873 8.8873 9.0870 9.0870 9.1786 9.1786 9.2064 9.2064 9.2707 9.2707 9.3785 9.3785 9.4103 9.4103 9.4797 9.4797 9.8584 9.8584 9.9464 9.9464 10.6105 10.6105 10.6840 10.6840 10.7212 10.7212 10.9287 10.9287 11.1508 11.1508 11.4099 11.4099 11.5962 11.5962 11.9532 11.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3600 PWs) bands (ev): 5.8049 5.8049 6.4144 6.4144 7.6955 7.6955 7.7766 7.7766 7.7979 7.7979 8.4574 8.4574 9.0072 9.0072 9.0234 9.0234 9.2445 9.2445 9.2448 9.2448 9.2695 9.2695 9.2848 9.2848 9.2878 9.2878 9.4174 9.4174 9.7722 9.7722 9.8028 9.8028 10.8387 10.8387 10.8566 10.8566 10.9329 10.9329 11.1034 11.1034 11.1531 11.1531 11.5381 11.5381 11.5630 11.5630 12.1190 12.1191 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 0.9984 0.9984 0.0023 0.0023 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3576 PWs) bands (ev): 5.7807 5.7807 6.7306 6.7306 7.5868 7.5868 7.8056 7.8056 7.9782 7.9782 8.4698 8.4698 8.9254 8.9254 8.9808 8.9808 9.1055 9.1055 9.2658 9.2658 9.2716 9.2716 9.3344 9.3344 9.4149 9.4149 9.4528 9.4528 9.7029 9.7029 9.7898 9.7898 10.6042 10.6042 10.6533 10.6533 10.7770 10.7770 10.9695 10.9695 11.0902 11.0902 11.6214 11.6214 11.6918 11.6918 11.8661 11.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3578 PWs) bands (ev): 6.0084 6.0084 6.8529 6.8529 7.6706 7.6706 7.9544 7.9544 8.4622 8.4622 8.5418 8.5418 8.7703 8.7703 8.9016 8.9016 8.9548 8.9548 9.2065 9.2065 9.2910 9.2910 9.3195 9.3195 9.3793 9.3793 9.4559 9.4559 9.5709 9.5709 9.6851 9.6851 10.1918 10.1918 10.2491 10.2491 10.7644 10.7644 10.8258 10.8258 11.0287 11.0287 11.2852 11.2852 11.4518 11.4518 11.5762 11.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3600 0.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3572 PWs) bands (ev): 6.4702 6.4702 6.4702 6.4702 7.9317 7.9317 7.9317 7.9317 8.6585 8.6585 8.6585 8.6585 8.7995 8.7995 8.7995 8.7995 9.0171 9.0171 9.0171 9.0171 9.3427 9.3427 9.3427 9.3427 9.3742 9.3742 9.3742 9.3742 9.5692 9.5692 9.5692 9.5692 9.9171 9.9171 9.9171 9.9171 10.9547 10.9547 10.9547 10.9547 11.0147 11.0147 11.0147 11.0147 11.3812 11.3812 11.3812 11.3812 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 0.9923 0.9923 0.9923 0.9923 0.6120 0.6120 0.6120 0.6120 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3583 PWs) bands (ev): 4.8038 4.8038 7.2510 7.2510 7.4733 7.4733 8.0272 8.0272 8.1332 8.1332 8.2375 8.2375 8.8574 8.8574 8.9168 8.9168 9.0527 9.0527 9.1389 9.1389 9.4320 9.4320 9.4644 9.4644 9.6707 9.6707 9.7467 9.7467 9.9344 9.9344 10.1523 10.1523 10.5782 10.5782 10.6235 10.6235 10.8531 10.8531 11.0298 11.0298 11.0794 11.0794 11.2186 11.2186 11.4831 11.4831 11.5121 11.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3429 0.3429 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3591 PWs) bands (ev): 4.5308 4.5308 7.3892 7.3892 7.6116 7.6116 7.6328 7.6328 8.0642 8.0642 8.2487 8.2487 8.8106 8.8106 8.8836 8.8836 9.0785 9.0785 9.0916 9.0916 9.4109 9.4109 9.7440 9.7440 9.8085 9.8085 9.9850 9.9850 10.0209 10.0209 10.2704 10.2704 10.6822 10.6822 10.7544 10.7544 10.8849 10.8849 10.9547 10.9547 11.0337 11.0337 11.0769 11.0769 11.3379 11.3379 11.7150 11.7150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.2814 0.2814 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3571 PWs) bands (ev): 5.5325 5.5325 7.1243 7.1243 7.4684 7.4684 8.0031 8.0031 8.1119 8.1119 8.4094 8.4094 8.8906 8.8906 9.0037 9.0037 9.0680 9.0680 9.1632 9.1632 9.2193 9.2193 9.3858 9.3858 9.4524 9.4524 9.5316 9.5316 9.7452 9.7452 9.9127 9.9127 10.3207 10.3207 10.5166 10.5166 10.7406 10.7406 10.8205 10.8205 11.0675 11.0675 11.4177 11.4177 11.4609 11.4609 11.7541 11.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0315 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3586 PWs) bands (ev): 6.2341 6.2341 6.8129 6.8129 7.4708 7.4708 7.7869 7.7869 8.1476 8.1476 8.5802 8.5802 8.7365 8.7365 8.9819 8.9819 9.0259 9.0259 9.1074 9.1074 9.1247 9.1247 9.3495 9.3495 9.5194 9.5194 9.5660 9.5660 9.7625 9.7625 9.8120 9.8120 10.1961 10.1961 10.4244 10.4244 10.6061 10.6061 10.6827 10.6827 11.1556 11.1556 11.4466 11.4466 11.6525 11.6525 11.8250 11.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3576 PWs) bands (ev): 5.7807 5.7807 6.7306 6.7306 7.5868 7.5868 7.8056 7.8056 7.9782 7.9782 8.4698 8.4698 8.9254 8.9254 8.9808 8.9808 9.1055 9.1055 9.2658 9.2658 9.2716 9.2716 9.3344 9.3344 9.4149 9.4149 9.4528 9.4528 9.7029 9.7029 9.7898 9.7898 10.6042 10.6042 10.6533 10.6533 10.7770 10.7770 10.9695 10.9695 11.0902 11.0902 11.6214 11.6214 11.6918 11.6918 11.8661 11.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3574 PWs) bands (ev): 5.4495 5.4495 7.0173 7.0173 7.6190 7.6190 7.7421 7.7421 7.9069 7.9069 8.3588 8.3588 8.8873 8.8873 9.0870 9.0870 9.1786 9.1786 9.2064 9.2064 9.2707 9.2707 9.3785 9.3785 9.4103 9.4103 9.4797 9.4797 9.8584 9.8584 9.9464 9.9464 10.6105 10.6105 10.6840 10.6840 10.7212 10.7212 10.9287 10.9287 11.1508 11.1508 11.4099 11.4099 11.5962 11.5962 11.9532 11.9532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3571 PWs) bands (ev): 5.5325 5.5325 7.1243 7.1243 7.4684 7.4684 8.0031 8.0031 8.1119 8.1119 8.4094 8.4094 8.8906 8.8906 9.0037 9.0037 9.0680 9.0680 9.1632 9.1632 9.2193 9.2193 9.3858 9.3858 9.4524 9.4524 9.5316 9.5316 9.7452 9.7452 9.9127 9.9127 10.3207 10.3207 10.5166 10.5166 10.7406 10.7406 10.8205 10.8205 11.0675 11.0675 11.4177 11.4177 11.4609 11.4609 11.7541 11.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0315 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3578 PWs) bands (ev): 6.0084 6.0084 6.8529 6.8529 7.6706 7.6706 7.9544 7.9544 8.4622 8.4622 8.5418 8.5418 8.7703 8.7703 8.9016 8.9016 8.9548 8.9548 9.2065 9.2065 9.2910 9.2910 9.3195 9.3195 9.3793 9.3793 9.4559 9.4559 9.5709 9.5709 9.6851 9.6851 10.1918 10.1918 10.2491 10.2491 10.7644 10.7644 10.8258 10.8258 11.0287 11.0287 11.2852 11.2852 11.4518 11.4518 11.5762 11.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3600 0.3600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3594 PWs) bands (ev): 6.5856 6.5856 6.5998 6.5998 7.7049 7.7049 7.7211 7.7211 8.5580 8.5580 8.5615 8.5615 8.7256 8.7256 8.7335 8.7335 8.9707 8.9707 8.9811 8.9811 9.2094 9.2094 9.2108 9.2108 9.5889 9.5889 9.6121 9.6121 9.7609 9.7609 9.7687 9.7687 10.0429 10.0429 10.0571 10.0571 10.6163 10.6163 10.7009 10.7009 11.1914 11.1914 11.2009 11.2009 11.6239 11.6239 11.6360 11.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3586 PWs) bands (ev): 6.2341 6.2341 6.8129 6.8129 7.4708 7.4708 7.7869 7.7869 8.1476 8.1476 8.5802 8.5802 8.7365 8.7365 8.9819 8.9819 9.0259 9.0259 9.1074 9.1074 9.1247 9.1247 9.3495 9.3495 9.5194 9.5194 9.5660 9.5660 9.7625 9.7625 9.8120 9.8120 10.1961 10.1961 10.4244 10.4244 10.6061 10.6061 10.6827 10.6827 11.1556 11.1556 11.4466 11.4466 11.6525 11.6525 11.8250 11.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3578 PWs) bands (ev): 6.1925 6.1925 6.9831 6.9831 7.3215 7.3215 7.8231 7.8231 8.0733 8.0733 8.4995 8.4995 8.9155 8.9155 8.9521 8.9521 9.0419 9.0419 9.0486 9.0486 9.2873 9.2873 9.3191 9.3191 9.3542 9.3542 9.5980 9.5980 9.6792 9.6792 10.0448 10.0448 10.1650 10.1650 10.4315 10.4315 10.5650 10.5650 10.6165 10.6165 11.1566 11.1566 11.4110 11.4110 11.6195 11.6195 11.8579 11.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3586 PWs) bands (ev): 6.2341 6.2341 6.8129 6.8129 7.4708 7.4708 7.7869 7.7869 8.1476 8.1476 8.5802 8.5802 8.7365 8.7365 8.9819 8.9819 9.0259 9.0259 9.1074 9.1074 9.1247 9.1247 9.3495 9.3495 9.5194 9.5194 9.5660 9.5660 9.7625 9.7625 9.8120 9.8120 10.1961 10.1961 10.4244 10.4244 10.6061 10.6061 10.6827 10.6827 11.1556 11.1556 11.4466 11.4466 11.6525 11.6525 11.8250 11.8250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0209 ev ! total energy = -264.59053375 Ry Harris-Foulkes estimate = -264.59053375 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.49024638 Ry hartree contribution = 55.43458262 Ry xc contribution = -135.73820671 Ry ewald contribution = -165.79607186 Ry smearing contrib. (-TS) = -0.00059141 Ry convergence has been achieved in 41 iterations Writing output data file ZrFe2.save init_run : 2.25s CPU 2.33s WALL ( 1 calls) electrons : 149.30s CPU 151.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.16s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 124.42s CPU 126.66s WALL ( 42 calls) sum_band : 22.61s CPU 22.82s WALL ( 42 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 42 calls) v_h : 0.02s CPU 0.01s WALL ( 42 calls) v_xc : 0.10s CPU 0.12s WALL ( 42 calls) newd : 2.01s CPU 2.00s WALL ( 42 calls) mix_rho : 0.09s CPU 0.10s WALL ( 42 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 2720 calls) cegterg : 118.53s CPU 120.03s WALL ( 1344 calls) Called by sum_band: sum_band:bec : 5.72s CPU 5.59s WALL ( 1344 calls) addusdens : 0.58s CPU 0.56s WALL ( 42 calls) Called by *egterg: h_psi : 84.14s CPU 85.49s WALL ( 4838 calls) s_psi : 4.47s CPU 4.54s WALL ( 4838 calls) g_psi : 0.15s CPU 0.14s WALL ( 3462 calls) cdiaghg : 22.98s CPU 22.91s WALL ( 4774 calls) cegterg:over : 2.44s CPU 2.65s WALL ( 3462 calls) cegterg:upda : 1.97s CPU 2.02s WALL ( 3462 calls) cegterg:last : 1.18s CPU 1.22s WALL ( 1559 calls) cdiaghg:chol : 1.36s CPU 1.34s WALL ( 4774 calls) cdiaghg:inve : 0.72s CPU 0.77s WALL ( 4774 calls) cdiaghg:para : 1.28s CPU 1.33s WALL ( 9548 calls) Called by h_psi: h_psi:vloc : 72.59s CPU 73.88s WALL ( 4838 calls) h_psi:vnl : 11.44s CPU 11.47s WALL ( 4838 calls) add_vuspsi : 5.96s CPU 5.77s WALL ( 4838 calls) General routines calbec : 7.31s CPU 7.42s WALL ( 6182 calls) fft : 0.28s CPU 0.27s WALL ( 1296 calls) ffts : 0.07s CPU 0.07s WALL ( 336 calls) fftw : 81.30s CPU 83.24s WALL ( 820148 calls) interpolate : 0.12s CPU 0.14s WALL ( 336 calls) Parallel routines fft_scatter : 27.22s CPU 27.47s WALL ( 821780 calls) PWSCF : 2m33.77s CPU 2m37.64s WALL This run was terminated on: 18:15: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=