Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 6:58 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 45 33 9 2401 1467 222 Max 46 34 11 2412 1491 226 Sum 1651 1189 349 86701 53167 8051 bravais-lattice index = 14 lattice parameter (alat) = 9.4959 a.u. unit-cell volume = 1182.7620 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 9.495873 celldm(2)= 1.000000 celldm(3)= 1.595005 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 1.595005 ) 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 0.626957 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Hf 12.00 178.49000 Hf( 1.00) Fe 8.00 55.84500 Fe( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 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 0.2089858), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2089858), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2089858), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2089858), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2089858), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2089858), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2089858), 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: 86701 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 53167 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 376, 100) NL pseudopotentials 0.92 Mb ( 188, 322) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2408) G-vector shells 0.01 Mb ( 1159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 376, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.98 Mb ( 322, 2, 100) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 83.99077, renormalised to 84.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 55.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 9.8 secs total energy = -562.78236385 Ry Harris-Foulkes estimate = -563.65504820 Ry estimated scf accuracy < 1.10020424 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.9 total cpu time spent up to now is 17.5 secs total energy = -560.33043725 Ry Harris-Foulkes estimate = -566.19578580 Ry estimated scf accuracy < 34.50146654 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 5.0 total cpu time spent up to now is 25.9 secs total energy = -563.28714437 Ry Harris-Foulkes estimate = -563.55033180 Ry estimated scf accuracy < 0.93106234 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.3 total cpu time spent up to now is 30.7 secs total energy = -563.37048730 Ry Harris-Foulkes estimate = -563.51764242 Ry estimated scf accuracy < 0.61795130 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 2.1 total cpu time spent up to now is 34.6 secs total energy = -563.43601106 Ry Harris-Foulkes estimate = -563.44119802 Ry estimated scf accuracy < 0.02472958 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 5.1 total cpu time spent up to now is 41.4 secs total energy = -563.44300786 Ry Harris-Foulkes estimate = -563.44453601 Ry estimated scf accuracy < 0.00669757 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-06, avg # of iterations = 3.0 total cpu time spent up to now is 45.6 secs total energy = -563.44355877 Ry Harris-Foulkes estimate = -563.44370229 Ry estimated scf accuracy < 0.00032060 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 5.4 total cpu time spent up to now is 53.5 secs total energy = -563.44375259 Ry Harris-Foulkes estimate = -563.44388422 Ry estimated scf accuracy < 0.00066579 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-07, avg # of iterations = 2.1 total cpu time spent up to now is 57.4 secs total energy = -563.44377137 Ry Harris-Foulkes estimate = -563.44379198 Ry estimated scf accuracy < 0.00010905 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 3.5 total cpu time spent up to now is 61.7 secs total energy = -563.44378600 Ry Harris-Foulkes estimate = -563.44378720 Ry estimated scf accuracy < 0.00000531 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 4.8 total cpu time spent up to now is 67.9 secs total energy = -563.44378773 Ry Harris-Foulkes estimate = -563.44378821 Ry estimated scf accuracy < 0.00000191 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 2.1 total cpu time spent up to now is 71.9 secs total energy = -563.44378793 Ry Harris-Foulkes estimate = -563.44378796 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 4.1 total cpu time spent up to now is 78.0 secs total energy = -563.44378797 Ry Harris-Foulkes estimate = -563.44378798 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 1.1 total cpu time spent up to now is 81.5 secs total energy = -563.44378797 Ry Harris-Foulkes estimate = -563.44378797 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 3.3 total cpu time spent up to now is 86.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6681 PWs) bands (ev): -49.9469 -49.9469 -24.2645 -24.2645 -16.5627 -16.5627 -16.5367 -16.5367 -0.3883 -0.3883 1.1051 1.1051 3.1244 3.1244 4.3328 4.3328 5.0684 5.0684 5.7506 5.7506 6.9243 6.9243 7.1542 7.1542 7.2017 7.2017 8.2952 8.2952 8.3463 8.3463 8.3632 8.3632 8.4289 8.4289 9.1083 9.1083 9.1963 9.1963 9.3344 9.3344 9.7104 9.7104 9.8145 9.8145 9.8243 9.8243 9.9507 9.9507 10.1742 10.1742 10.2295 10.2295 10.2302 10.2302 10.2478 10.2478 10.2686 10.2686 10.4387 10.4387 10.4540 10.4540 10.4566 10.4566 10.5004 10.5004 11.8095 11.8095 11.8149 11.8149 12.2514 12.2514 12.2977 12.2977 12.3035 12.3035 12.3366 12.3366 12.3659 12.3659 12.3852 12.3852 12.4402 12.4402 12.4406 12.4406 12.4446 12.4446 12.4966 12.4966 12.8993 12.8993 13.4762 13.4762 13.5995 13.5995 13.6125 13.6125 13.8070 13.8070 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 0.9999 0.9999 0.9997 0.9997 0.9804 0.9804 0.9799 0.9799 0.9732 0.9732 0.4436 0.4436 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 0.2090 ( 6628 PWs) bands (ev): -49.9469 -49.9469 -24.2643 -24.2643 -16.5626 -16.5626 -16.5365 -16.5365 -0.1887 -0.1887 0.6500 0.6500 3.4829 3.4829 4.5124 4.5124 5.1780 5.1780 5.5633 5.5633 6.6542 6.6542 7.3156 7.3156 7.3581 7.3581 7.8394 7.8394 8.3524 8.3524 8.4197 8.4197 8.5396 8.5396 8.6187 8.6187 8.8019 8.8019 9.5882 9.5882 9.7861 9.7861 9.8288 9.8288 9.9576 9.9576 10.0390 10.0390 10.0910 10.0910 10.1029 10.1029 10.2306 10.2306 10.2468 10.2468 10.3868 10.3868 10.4147 10.4147 10.4585 10.4585 10.4955 10.4955 10.6489 10.6489 12.1985 12.1985 12.2392 12.2392 12.2742 12.2742 12.3099 12.3099 12.3760 12.3760 12.3953 12.3953 12.4204 12.4204 12.4247 12.4247 12.4341 12.4341 12.4940 12.4940 12.5170 12.5170 12.5392 12.5392 13.0218 13.0218 13.6036 13.6036 13.6122 13.6122 13.6721 13.6721 13.6998 13.6998 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 0.9998 0.9998 0.9993 0.9993 0.9954 0.9954 0.9937 0.9937 0.9875 0.9875 0.4905 0.4905 0.1506 0.1506 0.0335 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6650 PWs) bands (ev): -49.9469 -49.9469 -24.2647 -24.2647 -16.5631 -16.5631 -16.5384 -16.5384 -0.1666 -0.1666 1.3018 1.3018 3.3133 3.3133 4.0432 4.0432 4.5731 4.5731 4.9568 4.9568 6.8425 6.8425 7.0310 7.0310 7.6020 7.6020 8.1064 8.1064 8.1364 8.1364 8.4153 8.4153 8.7864 8.7864 9.2031 9.2031 9.4454 9.4454 9.5343 9.5343 9.5872 9.5872 9.7470 9.7470 9.9096 9.9096 10.0895 10.0895 10.1462 10.1462 10.2043 10.2043 10.2494 10.2494 10.2979 10.2979 10.3356 10.3356 10.3867 10.3867 10.4130 10.4130 10.6154 10.6154 10.7137 10.7137 11.8170 11.8170 11.8402 11.8402 12.1504 12.1504 12.2578 12.2578 12.2930 12.2930 12.3199 12.3199 12.3317 12.3317 12.3729 12.3729 12.4297 12.4297 12.4678 12.4678 12.5114 12.5114 12.6163 12.6163 12.8197 12.8197 13.5315 13.5315 13.5925 13.5925 13.7368 13.7368 14.0219 14.0219 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 0.9999 0.9999 0.9909 0.9909 0.8686 0.8686 0.2111 0.2111 0.0001 0.0001 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 0.2090 ( 6659 PWs) bands (ev): -49.9469 -49.9469 -24.2647 -24.2647 -16.5631 -16.5631 -16.5384 -16.5384 0.0273 0.0273 0.8659 0.8659 3.6047 3.6047 4.2108 4.2108 4.5800 4.5800 4.9704 4.9704 6.5993 6.5993 7.2427 7.2427 7.6781 7.6781 7.7790 7.7790 8.0267 8.0267 8.0811 8.0811 8.8091 8.8091 9.0864 9.0864 9.4332 9.4332 9.6118 9.6118 9.8241 9.8241 9.8762 9.8762 9.9381 9.9381 10.0007 10.0007 10.0985 10.0985 10.1955 10.1955 10.2310 10.2310 10.2743 10.2743 10.3903 10.3903 10.4357 10.4357 10.5303 10.5303 10.6306 10.6306 10.7537 10.7537 12.0612 12.0612 12.1266 12.1266 12.2135 12.2135 12.2581 12.2581 12.3260 12.3260 12.3606 12.3606 12.3926 12.3926 12.4138 12.4138 12.4583 12.4583 12.4783 12.4783 12.5433 12.5433 12.6905 12.6905 13.0119 13.0119 13.5277 13.5277 13.6131 13.6131 13.6237 13.6237 13.6653 13.6653 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 0.9999 0.9999 0.9994 0.9994 0.9971 0.9971 0.9299 0.9299 0.7540 0.7540 0.0250 0.0250 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 ( 6636 PWs) bands (ev): -49.9469 -49.9469 -24.2651 -24.2651 -16.5641 -16.5641 -16.5420 -16.5420 0.4830 0.4830 1.8334 1.8334 2.9172 2.9172 3.6706 3.6706 3.8187 3.8187 4.3948 4.3948 6.4057 6.4057 6.7271 6.7271 7.3056 7.3056 8.0714 8.0714 8.5129 8.5129 8.5655 8.5655 8.5981 8.5981 9.1527 9.1527 9.2790 9.2790 9.2955 9.2955 9.6379 9.6379 9.8641 9.8641 10.1846 10.1846 10.2356 10.2356 10.3720 10.3720 10.4158 10.4158 10.4762 10.4762 10.5125 10.5125 10.5878 10.5878 10.6732 10.6732 10.8639 10.8639 10.9079 10.9079 10.9363 10.9363 11.6658 11.6658 11.8018 11.8018 11.8751 11.8751 11.9332 11.9332 12.0285 12.0285 12.2204 12.2204 12.3349 12.3349 12.3919 12.3919 12.4781 12.4781 12.5001 12.5001 12.5126 12.5126 12.6663 12.6663 12.9424 12.9424 13.4400 13.4400 13.7210 13.7210 13.7517 13.7517 13.9984 13.9984 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 0.9994 0.9994 0.7564 0.7564 0.3818 0.3818 0.1970 0.1970 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 0.2090 ( 6644 PWs) bands (ev): -49.9469 -49.9469 -24.2651 -24.2651 -16.5641 -16.5641 -16.5420 -16.5420 0.6623 0.6623 1.4713 1.4713 3.0185 3.0185 3.5222 3.5222 3.9596 3.9596 4.4611 4.4611 6.5938 6.5938 6.8793 6.8793 7.6593 7.6593 7.7425 7.7425 8.0479 8.0479 8.3797 8.3797 8.5452 8.5452 8.9202 8.9202 9.4941 9.4941 9.5979 9.5979 9.6261 9.6261 10.0728 10.0728 10.1664 10.1664 10.2363 10.2363 10.2972 10.2972 10.3713 10.3713 10.3898 10.3898 10.5265 10.5265 10.5408 10.5408 10.7182 10.7182 10.8042 10.8042 10.9077 10.9077 11.1990 11.1990 11.7203 11.7203 11.8296 11.8296 11.8726 11.8726 12.0211 12.0211 12.3230 12.3230 12.3740 12.3740 12.4064 12.4064 12.4143 12.4143 12.4721 12.4721 12.4990 12.4990 12.5375 12.5375 12.8096 12.8096 12.8717 12.8717 13.5218 13.5218 13.5462 13.5462 13.6840 13.6840 13.7756 13.7756 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 0.9998 0.9998 0.9983 0.9983 0.9970 0.9970 0.8286 0.8286 0.4003 0.4003 0.0380 0.0380 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 ( 6628 PWs) bands (ev): -49.9469 -49.9469 -24.2653 -24.2653 -16.5647 -16.5647 -16.5437 -16.5437 1.4629 1.4629 1.5411 1.5411 2.5710 2.5710 2.9577 2.9577 4.2206 4.2206 4.2432 4.2432 5.9369 5.9369 6.5889 6.5889 7.0837 7.0837 8.0947 8.0947 8.3751 8.3751 8.7639 8.7639 9.0016 9.0016 9.0601 9.0601 9.1341 9.1341 9.1812 9.1812 9.4400 9.4400 9.6478 9.6478 10.2711 10.2711 10.4352 10.4352 10.4850 10.4850 10.5113 10.5113 10.5603 10.5603 10.8399 10.8399 10.8815 10.8815 10.9268 10.9268 11.0499 11.0499 11.1128 11.1128 11.1240 11.1240 11.4448 11.4448 11.5205 11.5205 11.6567 11.6567 11.7872 11.7872 12.0688 12.0688 12.1375 12.1375 12.3302 12.3302 12.3561 12.3561 12.3936 12.3936 12.4894 12.4894 12.5391 12.5391 12.6205 12.6205 13.0515 13.0515 13.3041 13.3041 13.6929 13.6929 13.8828 13.8828 14.6640 14.6640 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 0.9994 0.9994 0.5755 0.5755 0.0339 0.0339 0.0001 0.0001 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 0.2090 ( 6644 PWs) bands (ev): -49.9469 -49.9469 -24.2654 -24.2654 -16.5647 -16.5647 -16.5437 -16.5437 1.5957 1.5957 1.7335 1.7335 2.2380 2.2380 2.7012 2.7012 4.0949 4.0949 4.3447 4.3447 6.6048 6.6048 6.7092 6.7092 7.6150 7.6150 7.6944 7.6944 7.9606 7.9606 8.3082 8.3082 8.6618 8.6618 8.9290 8.9290 9.2244 9.2244 9.5207 9.5207 9.5537 9.5537 10.0539 10.0539 10.1936 10.1936 10.2723 10.2723 10.3920 10.3920 10.5889 10.5889 10.6053 10.6053 10.7267 10.7267 10.8352 10.8352 10.8848 10.8848 10.9633 10.9633 11.2137 11.2137 11.3161 11.3161 11.3985 11.3985 11.5243 11.5243 11.6892 11.6892 11.9152 11.9152 12.2862 12.2862 12.3407 12.3407 12.3600 12.3600 12.4102 12.4102 12.4485 12.4485 12.4821 12.4821 12.5356 12.5356 12.9115 12.9115 12.9359 12.9359 13.3807 13.3807 13.6214 13.6214 13.8183 13.8183 13.8983 13.8983 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 0.9999 0.9999 0.9978 0.9978 0.9648 0.9648 0.6985 0.6985 0.0434 0.0434 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 ( 6635 PWs) bands (ev): -49.9469 -49.9469 -24.2650 -24.2650 -16.5638 -16.5638 -16.5411 -16.5411 0.2692 0.2692 1.6699 1.6699 3.5443 3.5443 3.6603 3.6603 3.7630 3.7630 4.2269 4.2269 6.6308 6.6308 7.1230 7.1230 7.1705 7.1705 8.0701 8.0701 8.3845 8.3845 8.5381 8.5381 9.0079 9.0079 9.0201 9.0201 9.2572 9.2572 9.3827 9.3827 9.4010 9.4010 9.9607 9.9607 10.0169 10.0169 10.1666 10.1666 10.1948 10.1948 10.3674 10.3674 10.4142 10.4142 10.5481 10.5481 10.5652 10.5652 10.6076 10.6076 10.6437 10.6437 10.8527 10.8527 10.9809 10.9809 11.7266 11.7266 11.8051 11.8051 11.9199 11.9199 12.0830 12.0830 12.0904 12.0904 12.2777 12.2777 12.2905 12.2905 12.3368 12.3368 12.4055 12.4055 12.5013 12.5013 12.6043 12.6043 12.7245 12.7245 12.9394 12.9394 13.4264 13.4264 13.7359 13.7359 13.7572 13.7572 14.1238 14.1238 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 0.9984 0.9984 0.3601 0.3601 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2090 ( 6654 PWs) bands (ev): -49.9469 -49.9469 -24.2650 -24.2650 -16.5638 -16.5638 -16.5412 -16.5412 0.4529 0.4529 1.2776 1.2776 3.6112 3.6112 3.8134 3.8134 3.8764 3.8764 4.1695 4.1695 6.5269 6.5269 7.1423 7.1423 7.7768 7.7768 7.7982 7.7982 8.1259 8.1259 8.2149 8.2149 8.8778 8.8778 8.9605 8.9605 9.3990 9.3990 9.4721 9.4721 9.7992 9.7992 9.8163 9.8163 9.9501 9.9501 10.0544 10.0544 10.1718 10.1718 10.3945 10.3945 10.4172 10.4172 10.5231 10.5231 10.5713 10.5713 10.6500 10.6500 10.6951 10.6951 10.8713 10.8713 11.1151 11.1151 11.7658 11.7658 11.9503 11.9503 12.0027 12.0027 12.0849 12.0849 12.2849 12.2849 12.2870 12.2870 12.3105 12.3105 12.4418 12.4418 12.5140 12.5140 12.5492 12.5492 12.6371 12.6371 12.7609 12.7609 12.9356 12.9356 13.4366 13.4366 13.5416 13.5416 13.6223 13.6223 13.6645 13.6645 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 0.9782 0.9782 0.1812 0.1812 0.0164 0.0164 0.0000 0.0000 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 ( 6643 PWs) bands (ev): -49.9469 -49.9469 -24.2654 -24.2654 -16.5645 -16.5645 -16.5439 -16.5439 1.1062 1.1062 2.1200 2.1200 2.5450 2.5450 3.1110 3.1110 3.6567 3.6567 4.1781 4.1781 6.2198 6.2198 6.5364 6.5364 7.3389 7.3389 7.6301 7.6301 8.4834 8.4834 8.7334 8.7334 9.0828 9.0828 9.0935 9.0935 9.3593 9.3593 9.4128 9.4128 9.6379 9.6379 9.6947 9.6947 9.9911 9.9911 10.2345 10.2345 10.4065 10.4065 10.4806 10.4806 10.5093 10.5093 10.5933 10.5933 10.8786 10.8786 10.9263 10.9263 11.0638 11.0638 11.2030 11.2030 11.3452 11.3452 11.4470 11.4470 11.6248 11.6248 11.6969 11.6969 11.7943 11.7943 11.9203 11.9203 12.1020 12.1020 12.2202 12.2202 12.2733 12.2733 12.2839 12.2839 12.5569 12.5569 12.6865 12.6865 12.7697 12.7697 13.2500 13.2500 13.3041 13.3041 13.5219 13.5219 14.1015 14.1015 14.2832 14.2832 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 0.0094 0.0094 0.0000 0.0000 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 0.2090 ( 6630 PWs) bands (ev): -49.9469 -49.9469 -24.2653 -24.2653 -16.5645 -16.5645 -16.5439 -16.5439 1.2739 1.2739 1.9757 1.9757 2.5066 2.5066 3.0176 3.0176 3.6080 3.6080 4.0320 4.0320 6.5690 6.5690 7.0266 7.0266 7.3907 7.3907 7.9329 7.9329 7.9993 7.9993 8.5183 8.5183 8.6526 8.6526 9.1074 9.1074 9.2688 9.2688 9.5474 9.5474 9.7074 9.7074 9.9925 9.9925 10.0884 10.0884 10.1403 10.1403 10.3379 10.3379 10.4549 10.4549 10.4824 10.4824 10.6070 10.6070 10.6987 10.6987 10.9035 10.9035 11.0044 11.0044 11.1446 11.1446 11.4014 11.4014 11.4881 11.4881 11.5960 11.5960 11.8277 11.8277 11.8474 11.8474 12.1538 12.1538 12.1799 12.1799 12.2903 12.2903 12.3865 12.3865 12.5092 12.5092 12.6079 12.6079 12.7445 12.7445 12.8047 12.8047 13.0559 13.0559 13.3702 13.3702 13.4841 13.4841 13.5791 13.5791 13.7865 13.7865 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 0.9996 0.9996 0.2394 0.2394 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6630 PWs) bands (ev): -49.9469 -49.9469 -24.2655 -24.2655 -16.5646 -16.5646 -16.5449 -16.5449 1.9493 1.9493 2.1106 2.1106 2.1471 2.1471 2.9831 2.9831 3.0150 3.0150 4.3896 4.3896 6.0383 6.0383 6.6132 6.6132 6.6232 6.6232 8.0924 8.0924 8.8345 8.8345 8.8657 8.8657 8.9038 8.9038 8.9086 8.9086 9.5729 9.5729 9.5791 9.5791 9.6451 9.6451 9.6763 9.6763 10.0449 10.0449 10.0463 10.0463 10.3314 10.3314 10.4848 10.4848 10.5069 10.5069 10.7325 10.7325 11.0825 11.0825 11.1030 11.1030 11.1765 11.1765 11.2053 11.2053 11.3234 11.3234 11.3594 11.3594 11.7428 11.7428 11.7855 11.7855 11.8106 11.8106 11.8838 11.8838 11.9378 11.9378 11.9764 11.9764 12.0078 12.0078 12.1496 12.1496 12.7352 12.7352 12.7428 12.7428 13.0970 13.0970 13.1043 13.1043 13.1971 13.1971 13.8594 13.8594 13.8759 13.8759 14.3506 14.3506 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 0.0000 0.0000 0.0000 0.0000 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 0.2090 ( 6636 PWs) bands (ev): -49.9469 -49.9469 -24.2655 -24.2655 -16.5646 -16.5646 -16.5449 -16.5449 2.0621 2.0621 2.2863 2.2863 2.3205 2.3205 2.7111 2.7111 2.7426 2.7426 3.9093 3.9093 6.5449 6.5449 7.1258 7.1258 7.1360 7.1360 8.1213 8.1213 8.1361 8.1361 8.2820 8.2820 9.0526 9.0526 9.0655 9.0655 9.5705 9.5705 9.6027 9.6027 9.8293 9.8293 9.8394 9.8394 10.1538 10.1538 10.1562 10.1562 10.2474 10.2474 10.3640 10.3640 10.4424 10.4424 10.5583 10.5583 10.8668 10.8668 10.8717 10.8717 10.9599 10.9599 10.9947 10.9947 11.5535 11.5535 11.5968 11.5968 11.6523 11.6523 11.7746 11.7746 11.8390 11.8390 11.8486 11.8486 12.0504 12.0504 12.2664 12.2664 12.3133 12.3133 12.5420 12.5420 12.7143 12.7143 12.8132 12.8132 13.0960 13.0960 13.1312 13.1312 13.2717 13.2717 13.2937 13.2937 13.3862 13.3862 13.9758 13.9758 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 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 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 12.4935 ev ! total energy = -563.44378797 Ry Harris-Foulkes estimate = -563.44378798 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.62399827 Ry hartree contribution = 97.20259448 Ry xc contribution = -266.93004049 Ry ewald contribution = -364.09082549 Ry smearing contrib. (-TS) = -0.00151819 Ry convergence has been achieved in 15 iterations Writing output data file HfxFeGex6.save init_run : 2.84s CPU 2.98s WALL ( 1 calls) electrons : 79.80s CPU 81.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.22s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 67.87s CPU 68.93s WALL ( 15 calls) sum_band : 9.93s CPU 10.00s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.07s WALL ( 16 calls) newd : 1.90s CPU 1.93s WALL ( 16 calls) mix_rho : 0.07s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 434 calls) cegterg : 64.66s CPU 65.39s WALL ( 210 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.89s WALL ( 210 calls) addusdens : 1.08s CPU 1.09s WALL ( 15 calls) Called by *egterg: h_psi : 37.13s CPU 37.68s WALL ( 954 calls) s_psi : 4.37s CPU 4.40s WALL ( 954 calls) g_psi : 0.11s CPU 0.09s WALL ( 730 calls) cdiaghg : 16.73s CPU 16.97s WALL ( 940 calls) cegterg:over : 2.90s CPU 2.86s WALL ( 730 calls) cegterg:upda : 2.32s CPU 2.32s WALL ( 730 calls) cegterg:last : 1.00s CPU 1.00s WALL ( 227 calls) cdiaghg:chol : 1.00s CPU 1.03s WALL ( 940 calls) cdiaghg:inve : 0.78s CPU 0.76s WALL ( 940 calls) cdiaghg:para : 1.34s CPU 1.38s WALL ( 1880 calls) Called by h_psi: h_psi:vloc : 27.72s CPU 28.23s WALL ( 954 calls) h_psi:vnl : 9.26s CPU 9.30s WALL ( 954 calls) add_vuspsi : 4.91s CPU 4.93s WALL ( 954 calls) General routines calbec : 5.95s CPU 5.89s WALL ( 1164 calls) fft : 0.16s CPU 0.17s WALL ( 480 calls) ffts : 0.03s CPU 0.02s WALL ( 124 calls) fftw : 30.52s CPU 31.06s WALL ( 284308 calls) interpolate : 0.10s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 10.70s CPU 10.64s WALL ( 284912 calls) PWSCF : 1m26.34s CPU 1m29.21s WALL This run was terminated on: 18: 8:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=