Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 7: 6 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 54 54 15 3142 3142 455 Max 55 55 16 3153 3153 462 Sum 1969 1969 547 113281 113281 16503 bravais-lattice index = 14 lattice parameter (alat) = 9.4713 a.u. unit-cell volume = 1173.1415 (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 = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.471307 celldm(2)= 1.000000 celldm(3)= 1.594374 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 1.594374 ) 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 0.627206 ) 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 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ti 12.00 47.86700 Ti( 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 0.2090685), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2090685), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2090685), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2090685), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2090685), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2090685), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2090685), 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: 113281 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 820, 100) NL pseudopotentials 2.01 Mb ( 410, 322) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3144) G-vector shells 0.01 Mb ( 1392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.00 Mb ( 820, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.98 Mb ( 322, 2, 100) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 83.88064, renormalised to 84.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 58.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 19.5 secs total energy = -537.74365911 Ry Harris-Foulkes estimate = -549.10557746 Ry estimated scf accuracy < 13.14153910 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 32.6 secs total energy = -527.50716276 Ry Harris-Foulkes estimate = -579.05788394 Ry estimated scf accuracy < 213.15855414 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 45.0 secs total energy = -547.13804411 Ry Harris-Foulkes estimate = -549.80902334 Ry estimated scf accuracy < 9.87971745 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 51.4 secs total energy = -547.04118042 Ry Harris-Foulkes estimate = -547.84548368 Ry estimated scf accuracy < 6.70799664 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-03, avg # of iterations = 2.4 total cpu time spent up to now is 57.8 secs total energy = -546.84137364 Ry Harris-Foulkes estimate = -547.29815119 Ry estimated scf accuracy < 2.41859058 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 5.0 total cpu time spent up to now is 68.3 secs total energy = -547.40396930 Ry Harris-Foulkes estimate = -548.14908235 Ry estimated scf accuracy < 7.92140174 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 1.9 total cpu time spent up to now is 74.6 secs total energy = -547.66914789 Ry Harris-Foulkes estimate = -547.68063781 Ry estimated scf accuracy < 0.32095864 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.4 total cpu time spent up to now is 81.5 secs total energy = -547.68228143 Ry Harris-Foulkes estimate = -547.68202384 Ry estimated scf accuracy < 0.17269892 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.4 total cpu time spent up to now is 87.6 secs total energy = -547.68069852 Ry Harris-Foulkes estimate = -547.68381414 Ry estimated scf accuracy < 0.17218797 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 93.6 secs total energy = -547.68388690 Ry Harris-Foulkes estimate = -547.68195812 Ry estimated scf accuracy < 0.13344588 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.2 total cpu time spent up to now is 99.7 secs total energy = -547.67404224 Ry Harris-Foulkes estimate = -547.69215376 Ry estimated scf accuracy < 0.35331101 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 105.6 secs total energy = -547.66853778 Ry Harris-Foulkes estimate = -547.67776585 Ry estimated scf accuracy < 0.15224139 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 1.2 total cpu time spent up to now is 111.7 secs total energy = -547.66387371 Ry Harris-Foulkes estimate = -547.67030970 Ry estimated scf accuracy < 0.08857082 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.9 total cpu time spent up to now is 117.9 secs total energy = -547.66205426 Ry Harris-Foulkes estimate = -547.66575840 Ry estimated scf accuracy < 0.04527250 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.9 total cpu time spent up to now is 124.5 secs total energy = -547.66061428 Ry Harris-Foulkes estimate = -547.66358638 Ry estimated scf accuracy < 0.01002386 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 5.1 total cpu time spent up to now is 135.7 secs total energy = -547.66316484 Ry Harris-Foulkes estimate = -547.66634655 Ry estimated scf accuracy < 0.03222237 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 142.1 secs total energy = -547.66211444 Ry Harris-Foulkes estimate = -547.66397604 Ry estimated scf accuracy < 0.00950489 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 3.8 total cpu time spent up to now is 149.3 secs total energy = -547.66322852 Ry Harris-Foulkes estimate = -547.66338825 Ry estimated scf accuracy < 0.00088040 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 4.5 total cpu time spent up to now is 157.5 secs total energy = -547.66334754 Ry Harris-Foulkes estimate = -547.66338730 Ry estimated scf accuracy < 0.00018179 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.4 total cpu time spent up to now is 165.0 secs total energy = -547.66337385 Ry Harris-Foulkes estimate = -547.66337598 Ry estimated scf accuracy < 0.00001376 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 4.0 total cpu time spent up to now is 174.4 secs total energy = -547.66336992 Ry Harris-Foulkes estimate = -547.66337983 Ry estimated scf accuracy < 0.00004238 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.2 total cpu time spent up to now is 182.8 secs total energy = -547.66337521 Ry Harris-Foulkes estimate = -547.66337549 Ry estimated scf accuracy < 0.00000227 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 1.3 total cpu time spent up to now is 188.9 secs total energy = -547.66337514 Ry Harris-Foulkes estimate = -547.66337531 Ry estimated scf accuracy < 0.00000101 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.1 total cpu time spent up to now is 196.0 secs total energy = -547.66337520 Ry Harris-Foulkes estimate = -547.66337526 Ry estimated scf accuracy < 0.00000063 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-10, avg # of iterations = 1.2 total cpu time spent up to now is 202.1 secs total energy = -547.66337523 Ry Harris-Foulkes estimate = -547.66337523 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 4.3 total cpu time spent up to now is 212.0 secs total energy = -547.66337523 Ry Harris-Foulkes estimate = -547.66337524 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 218.0 secs total energy = -547.66337523 Ry Harris-Foulkes estimate = -547.66337524 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 3.2 total cpu time spent up to now is 226.6 secs total energy = -547.66337523 Ry Harris-Foulkes estimate = -547.66337524 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 1.1 total cpu time spent up to now is 232.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14221 PWs) bands (ev): -46.8635 -46.8635 -24.8774 -24.8774 -22.1615 -22.1615 -21.7540 -21.7540 -0.9418 -0.9418 1.2082 1.2082 2.7429 2.7429 3.9763 3.9763 4.2096 4.2096 5.1668 5.1668 6.3107 6.3107 6.3339 6.3339 6.3531 6.3531 6.4092 6.4092 6.4596 6.4596 7.5029 7.5029 7.6214 7.6214 7.6992 7.6992 8.0039 8.0039 8.8023 8.8023 8.9006 8.9006 9.0209 9.0209 9.0300 9.0300 9.1772 9.1772 9.4471 9.4471 9.4640 9.4640 9.6780 9.6780 9.8043 9.8043 9.9667 9.9667 9.9792 9.9792 10.5151 10.5151 10.5432 10.5432 10.9483 10.9483 11.0478 11.0478 11.0538 11.0538 11.5081 11.5081 11.5389 11.5389 11.5469 11.5469 11.5791 11.5791 11.6115 11.6115 11.6508 11.6508 11.6850 11.6850 11.7076 11.7076 11.7384 11.7384 11.8014 11.8014 12.7653 12.7653 12.8589 12.8589 12.8607 12.8607 13.0282 13.0282 13.0603 13.0603 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 0.9990 0.9990 0.9817 0.9817 0.8123 0.8123 0.4507 0.4507 0.0786 0.0786 0.0008 0.0008 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 0.2091 ( 14191 PWs) bands (ev): -46.8636 -46.8636 -24.8774 -24.8774 -22.1615 -22.1615 -21.7540 -21.7540 -0.8396 -0.8396 0.7588 0.7588 3.4093 3.4093 3.9217 3.9217 4.2763 4.2763 5.0092 5.0092 6.3092 6.3092 6.4349 6.4349 6.4397 6.4397 6.4570 6.4570 6.5167 6.5167 7.2507 7.2507 7.6267 7.6267 7.7048 7.7048 7.9666 7.9666 8.1922 8.1922 8.2633 8.2633 9.0170 9.0170 9.3401 9.3401 9.3524 9.3524 9.3634 9.3634 9.4613 9.4613 9.4841 9.4841 9.7417 9.7417 9.7621 9.7621 9.7913 9.7913 10.9135 10.9135 10.9263 10.9263 10.9830 10.9830 11.3516 11.3516 11.3865 11.3865 11.5348 11.5348 11.5728 11.5728 11.6477 11.6477 11.6621 11.6621 11.6897 11.6897 11.7054 11.7054 11.7119 11.7119 11.7648 11.7648 11.7938 11.7938 11.8247 11.8247 12.8466 12.8466 12.8589 12.8589 12.8605 12.8605 12.8901 12.8901 13.5815 13.5815 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 0.9999 0.9999 0.9853 0.9853 0.9588 0.9588 0.7540 0.7540 0.4910 0.4910 0.3755 0.3755 0.0122 0.0122 0.0015 0.0015 0.0002 0.0002 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 ( 14189 PWs) bands (ev): -46.8635 -46.8635 -24.8773 -24.8773 -22.1619 -22.1619 -21.7545 -21.7545 -0.7257 -0.7257 1.3611 1.3611 2.9327 2.9327 3.5652 3.5652 3.8887 3.8887 4.5161 4.5161 5.8967 5.8967 6.1601 6.1601 6.2994 6.2994 6.7319 6.7319 6.9517 6.9517 7.5687 7.5687 7.9371 7.9371 7.9552 7.9552 8.2022 8.2022 8.7009 8.7009 8.7901 8.7901 8.9300 8.9300 9.1615 9.1615 9.2358 9.2358 9.4430 9.4430 9.5017 9.5017 9.5201 9.5201 9.8216 9.8216 9.9879 9.9879 10.1407 10.1407 10.4191 10.4191 10.5565 10.5565 10.8949 10.8949 11.0557 11.0557 11.0680 11.0680 11.3718 11.3718 11.5135 11.5135 11.5429 11.5429 11.5723 11.5723 11.5960 11.5960 11.6132 11.6132 11.6411 11.6411 11.6786 11.6786 11.7727 11.7727 11.9979 11.9979 12.5255 12.5255 12.6819 12.6819 12.6973 12.6973 12.9348 12.9348 12.9729 12.9729 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 0.9997 0.9997 0.9988 0.9988 0.9909 0.9909 0.8741 0.8741 0.0068 0.0068 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 0.2091 ( 14191 PWs) bands (ev): -46.8635 -46.8635 -24.8773 -24.8773 -22.1619 -22.1619 -21.7545 -21.7545 -0.6248 -0.6248 0.9344 0.9344 3.5041 3.5041 3.6033 3.6033 3.8810 3.8810 4.5204 4.5204 5.9450 5.9450 6.2378 6.2378 6.2960 6.2960 6.5680 6.5680 6.9257 6.9257 7.4422 7.4422 7.7387 7.7387 7.9760 7.9760 8.1156 8.1156 8.2417 8.2417 8.4635 8.4635 9.1173 9.1173 9.3224 9.3224 9.3989 9.3989 9.4376 9.4376 9.4650 9.4650 9.5209 9.5209 9.7569 9.7569 9.8710 9.8710 9.9903 9.9903 10.5871 10.5871 10.8098 10.8098 11.0221 11.0221 11.2617 11.2617 11.3137 11.3137 11.4465 11.4465 11.5139 11.5139 11.5552 11.5552 11.5882 11.5882 11.6160 11.6160 11.6861 11.6861 11.7409 11.7409 11.7980 11.7980 11.8397 11.8397 11.9545 11.9545 12.4448 12.4448 12.5876 12.5876 12.7401 12.7401 12.8798 12.8798 12.9309 12.9309 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 0.9986 0.9986 0.7992 0.7992 0.0664 0.0664 0.0011 0.0011 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 k = 0.0000 0.3849-0.0000 ( 14180 PWs) bands (ev): -46.8635 -46.8635 -24.8772 -24.8772 -22.1628 -22.1628 -21.7555 -21.7555 -0.1025 -0.1025 1.7798 1.7798 2.2773 2.2773 3.4710 3.4710 3.5543 3.5543 3.8418 3.8418 5.2031 5.2031 5.8733 5.8733 6.1430 6.1430 7.0890 7.0890 7.3117 7.3117 7.7470 7.7470 8.1030 8.1030 8.1860 8.1860 8.4060 8.4060 8.5748 8.5748 8.8773 8.8773 8.9488 8.9488 9.2543 9.2543 9.4749 9.4749 9.5710 9.5710 9.6222 9.6222 9.7677 9.7677 9.9645 9.9645 10.0102 10.0102 10.2533 10.2533 10.2994 10.2994 10.6655 10.6655 10.7538 10.7538 10.8869 10.8869 11.0039 11.0039 11.0350 11.0350 11.2467 11.2467 11.4342 11.4342 11.4411 11.4411 11.4829 11.4829 11.5354 11.5354 11.6657 11.6657 11.6983 11.6983 11.7606 11.7606 11.9454 11.9454 12.0583 12.0583 12.2127 12.2127 12.6312 12.6312 12.9403 12.9403 13.0044 13.0044 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 0.9472 0.9472 0.6192 0.6192 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 k = 0.0000 0.3849 0.2091 ( 14177 PWs) bands (ev): -46.8635 -46.8635 -24.8772 -24.8772 -22.1628 -22.1628 -21.7555 -21.7555 -0.0060 -0.0060 1.4240 1.4240 2.3145 2.3145 3.5284 3.5284 3.6712 3.6712 4.0295 4.0295 5.3484 5.3484 5.9450 5.9450 6.1076 6.1076 6.8113 6.8113 7.4229 7.4229 7.6485 7.6485 7.9690 7.9690 8.0047 8.0047 8.1999 8.1999 8.7032 8.7032 8.7792 8.7792 9.0766 9.0766 9.3211 9.3211 9.4132 9.4132 9.5916 9.5916 9.6324 9.6324 9.7773 9.7773 9.8567 9.8567 10.1120 10.1120 10.2006 10.2006 10.3068 10.3068 10.6889 10.6889 10.9097 10.9097 10.9434 10.9434 11.1086 11.1086 11.1379 11.1379 11.1811 11.1811 11.4788 11.4788 11.5350 11.5350 11.6563 11.6563 11.6818 11.6818 11.7117 11.7117 11.7382 11.7382 11.8431 11.8431 11.8657 11.8657 12.0465 12.0465 12.4064 12.4064 12.4497 12.4497 12.6488 12.6488 12.9592 12.9592 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 0.9727 0.9727 0.8461 0.8461 0.3779 0.3779 0.0796 0.0796 0.0000 0.0000 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 ( 14182 PWs) bands (ev): -46.8635 -46.8635 -24.8771 -24.8771 -22.1633 -22.1633 -21.7560 -21.7560 0.6335 0.6335 1.2735 1.2735 2.1627 2.1627 3.0976 3.0976 3.6782 3.6782 4.1091 4.1091 4.4956 4.4956 5.7615 5.7615 6.0719 6.0719 7.4549 7.4549 7.5496 7.5496 7.5599 7.5599 8.0301 8.0301 8.0672 8.0672 8.3837 8.3837 8.7521 8.7521 8.8476 8.8476 8.9817 8.9817 9.2051 9.2051 9.6202 9.6202 9.6325 9.6325 9.8098 9.8098 10.0288 10.0288 10.2809 10.2809 10.3172 10.3172 10.3301 10.3301 10.3463 10.3463 10.4594 10.4594 10.6374 10.6374 10.6699 10.6699 10.7851 10.7851 10.9196 10.9196 11.0408 11.0408 11.3220 11.3220 11.3806 11.3806 11.4486 11.4486 11.4782 11.4782 11.5305 11.5305 11.5858 11.5858 11.7241 11.7241 11.8870 11.8870 11.9201 11.9201 11.9990 11.9990 12.7940 12.7940 13.0627 13.0627 13.5374 13.5374 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 0.1960 0.1960 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 0.2091 ( 14160 PWs) bands (ev): -46.8635 -46.8635 -24.8771 -24.8771 -22.1633 -22.1633 -21.7560 -21.7560 0.7296 0.7296 1.3296 1.3296 1.8926 1.8926 2.9005 2.9005 3.6054 3.6054 4.3343 4.3343 4.9237 4.9237 5.8321 5.8321 6.0245 6.0245 7.1943 7.1943 7.5830 7.5830 7.7665 7.7665 7.9417 7.9417 7.9905 7.9905 8.2176 8.2176 8.5543 8.5543 8.7224 8.7224 9.2056 9.2056 9.2700 9.2700 9.5597 9.5597 9.6564 9.6564 9.8287 9.8287 9.8804 9.8804 10.0163 10.0163 10.2267 10.2267 10.2604 10.2604 10.5066 10.5066 10.6171 10.6171 10.7425 10.7425 10.7680 10.7680 10.8361 10.8361 10.8958 10.8958 11.1153 11.1153 11.4270 11.4270 11.4666 11.4666 11.5480 11.5480 11.5849 11.5849 11.6046 11.6046 11.6966 11.6966 11.8275 11.8275 11.8517 11.8517 12.0371 12.0371 12.3021 12.3021 12.5838 12.5838 12.7227 12.7227 12.9945 12.9945 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 0.9994 0.9994 0.6487 0.6487 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 k = 0.1667 0.2887-0.0000 ( 14203 PWs) bands (ev): -46.8635 -46.8635 -24.8772 -24.8772 -22.1626 -22.1626 -21.7553 -21.7553 -0.3050 -0.3050 1.6514 1.6514 2.7940 2.7940 3.2974 3.2974 3.4715 3.4715 3.8854 3.8854 5.5111 5.5111 6.0256 6.0256 6.2185 6.2185 7.0228 7.0228 7.2351 7.2351 7.6951 7.6951 7.7206 7.7206 8.3618 8.3618 8.3845 8.3845 8.7501 8.7501 8.8468 8.8468 8.9502 8.9502 9.2496 9.2496 9.3759 9.3759 9.4588 9.4588 9.5231 9.5231 9.6452 9.6452 9.9176 9.9176 9.9862 9.9862 10.2770 10.2770 10.3389 10.3389 10.5745 10.5745 10.8328 10.8328 10.9480 10.9480 11.0436 11.0436 11.1567 11.1567 11.3268 11.3268 11.3963 11.3963 11.4876 11.4876 11.5420 11.5420 11.5800 11.5800 11.6870 11.6870 11.6879 11.6879 11.7241 11.7241 12.0692 12.0692 12.1480 12.1480 12.4505 12.4505 12.5396 12.5396 12.7952 12.7952 12.8554 12.8554 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 0.7887 0.7887 0.7775 0.7775 0.1961 0.1961 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 0.2091 ( 14183 PWs) bands (ev): -46.8635 -46.8635 -24.8772 -24.8772 -22.1626 -22.1626 -21.7553 -21.7553 -0.2071 -0.2071 1.2711 1.2711 2.8133 2.8133 3.4498 3.4498 3.8363 3.8363 3.8651 3.8651 5.5460 5.5460 6.0460 6.0460 6.1577 6.1577 7.0103 7.0103 7.0492 7.0492 7.7465 7.7465 7.7675 7.7675 7.8392 7.8392 8.3127 8.3127 8.5174 8.5174 8.9652 8.9652 9.2906 9.2906 9.3149 9.3149 9.4048 9.4048 9.4245 9.4245 9.4984 9.4984 9.6857 9.6857 9.7816 9.7816 9.9216 9.9216 10.2819 10.2819 10.4294 10.4294 10.5761 10.5761 10.8828 10.8828 11.1260 11.1260 11.1980 11.1980 11.2386 11.2386 11.3104 11.3104 11.4574 11.4574 11.5236 11.5236 11.5976 11.5976 11.6488 11.6488 11.7384 11.7384 11.7739 11.7739 11.9473 11.9473 12.0245 12.0245 12.0425 12.0425 12.3937 12.3937 12.5036 12.5036 12.7599 12.7599 12.8228 12.8228 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 0.9996 0.9996 0.9841 0.9841 0.0789 0.0789 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 = 0.1667 0.4811-0.0000 ( 14168 PWs) bands (ev): -46.8635 -46.8635 -24.8771 -24.8771 -22.1633 -22.1633 -21.7560 -21.7560 0.4678 0.4678 1.7083 1.7083 2.1388 2.1388 3.0501 3.0501 3.2045 3.2045 3.9450 3.9450 4.8848 4.8848 5.7204 5.7204 6.3733 6.3733 7.2756 7.2756 7.3820 7.3820 7.8132 7.8132 7.8438 7.8438 8.0262 8.0262 8.5763 8.5763 8.7045 8.7045 8.8034 8.8034 9.1141 9.1141 9.2333 9.2333 9.4570 9.4570 9.6301 9.6301 9.6926 9.6926 10.0371 10.0371 10.0660 10.0660 10.1739 10.1739 10.3832 10.3832 10.4788 10.4788 10.6120 10.6120 10.6918 10.6918 10.7531 10.7531 10.9015 10.9015 10.9431 10.9431 11.0703 11.0703 11.2253 11.2253 11.3719 11.3719 11.3969 11.3969 11.4865 11.4865 11.5502 11.5502 11.6801 11.6801 11.7539 11.7539 11.7869 11.7869 12.0078 12.0078 12.0983 12.0983 12.5014 12.5014 13.0888 13.0888 13.5079 13.5079 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 0.8614 0.8614 0.0266 0.0266 0.0024 0.0024 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 0.2091 ( 14164 PWs) bands (ev): -46.8635 -46.8635 -24.8771 -24.8771 -22.1633 -22.1633 -21.7560 -21.7560 0.5586 0.5586 1.7606 1.7606 1.8524 1.8524 3.0235 3.0235 3.1027 3.1027 4.1727 4.1727 5.1151 5.1151 5.7790 5.7790 6.3376 6.3376 7.1663 7.1663 7.5124 7.5124 7.6723 7.6723 7.8322 7.8322 8.1477 8.1477 8.1825 8.1825 8.5286 8.5286 9.1015 9.1015 9.1402 9.1402 9.3829 9.3829 9.4491 9.4491 9.5851 9.5851 9.6954 9.6954 9.8543 9.8543 10.0207 10.0207 10.1322 10.1322 10.2619 10.2619 10.4406 10.4406 10.5699 10.5699 10.7239 10.7239 10.8379 10.8379 10.9952 10.9952 11.0623 11.0623 11.1092 11.1092 11.3372 11.3372 11.3951 11.3951 11.5137 11.5137 11.5964 11.5964 11.6549 11.6549 11.7334 11.7334 11.8758 11.8758 11.9409 11.9409 12.0705 12.0705 12.2889 12.2889 12.5041 12.5041 12.6557 12.6557 13.0086 13.0086 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 0.9997 0.9997 0.9754 0.9754 0.1096 0.1096 0.0000 0.0000 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 ( 14172 PWs) bands (ev): -46.8635 -46.8635 -24.8771 -24.8771 -22.1635 -22.1635 -21.7563 -21.7563 1.2034 1.2034 1.2040 1.2040 2.4737 2.4737 2.6328 2.6328 2.6384 2.6384 4.3407 4.3407 4.9801 4.9801 5.0543 5.0543 6.7887 6.7887 7.4305 7.4305 7.6301 7.6301 7.6769 7.6769 7.8775 7.8775 7.8952 7.8952 8.3460 8.3460 8.3588 8.3588 9.1922 9.1922 9.1968 9.1968 9.3488 9.3488 9.3711 9.3711 9.5425 9.5425 9.6900 9.6900 10.0522 10.0522 10.2819 10.2819 10.2909 10.2909 10.3329 10.3329 10.3674 10.3674 10.7160 10.7160 10.7220 10.7220 10.9353 10.9353 10.9745 10.9745 11.0306 11.0306 11.0401 11.0401 11.0784 11.0784 11.1723 11.1723 11.1859 11.1859 11.3572 11.3572 11.6137 11.6137 11.6771 11.6771 11.6948 11.6948 11.9307 11.9307 12.0101 12.0101 12.0903 12.0903 12.1115 12.1115 13.5596 13.5596 13.6217 13.6217 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 0.9988 0.9988 0.8856 0.8856 0.6778 0.6778 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 0.2091 ( 14160 PWs) bands (ev): -46.8635 -46.8635 -24.8770 -24.8770 -22.1635 -22.1635 -21.7563 -21.7563 1.2776 1.2776 1.2790 1.2790 2.4355 2.4355 2.4404 2.4404 2.5141 2.5141 4.2083 4.2083 5.2620 5.2620 5.3475 5.3475 6.9268 6.9268 7.3558 7.3558 7.3761 7.3761 7.5165 7.5165 8.0168 8.0168 8.0506 8.0506 8.2329 8.2329 8.2438 8.2438 9.3231 9.3231 9.3319 9.3319 9.3983 9.3983 9.4153 9.4153 9.5712 9.5712 9.6512 9.6512 10.0439 10.0439 10.1302 10.1302 10.1366 10.1366 10.2358 10.2358 10.2432 10.2432 10.3622 10.3622 10.8857 10.8857 10.9410 10.9410 11.0221 11.0221 11.0657 11.0657 11.0669 11.0669 11.1607 11.1607 11.2585 11.2585 11.4764 11.4764 11.4992 11.4992 11.7081 11.7081 11.7102 11.7102 11.9516 11.9516 11.9820 11.9820 12.1366 12.1366 12.1486 12.1486 12.3283 12.3283 12.9067 12.9067 12.9303 12.9303 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 0.4423 0.4423 0.4042 0.4042 0.0000 0.0000 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 11.7049 ev ! total energy = -547.66337523 Ry Harris-Foulkes estimate = -547.66337523 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.11530171 Ry hartree contribution = 141.95458801 Ry xc contribution = -241.90969140 Ry ewald contribution = -325.59137070 Ry smearing contrib. (-TS) = -0.00159943 Ry convergence has been achieved in 29 iterations Writing output data file TixFeGex6.save init_run : 3.74s CPU 4.03s WALL ( 1 calls) electrons : 225.16s CPU 227.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.29s CPU 3.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 192.03s CPU 193.68s WALL ( 29 calls) sum_band : 29.61s CPU 29.82s WALL ( 29 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 30 calls) v_h : 0.02s CPU 0.01s WALL ( 30 calls) v_xc : 0.16s CPU 0.16s WALL ( 30 calls) newd : 3.15s CPU 3.18s WALL ( 30 calls) mix_rho : 0.22s CPU 0.23s WALL ( 29 calls) Called by c_bands: init_us_2 : 1.00s CPU 1.06s WALL ( 826 calls) cegterg : 178.39s CPU 179.72s WALL ( 406 calls) Called by sum_band: sum_band:bec : 3.14s CPU 3.13s WALL ( 406 calls) addusdens : 1.49s CPU 1.50s WALL ( 29 calls) Called by *egterg: h_psi : 119.14s CPU 120.10s WALL ( 1570 calls) s_psi : 10.50s CPU 10.49s WALL ( 1570 calls) g_psi : 0.28s CPU 0.32s WALL ( 1150 calls) cdiaghg : 24.06s CPU 24.46s WALL ( 1556 calls) cegterg:over : 8.79s CPU 8.81s WALL ( 1150 calls) cegterg:upda : 7.71s CPU 7.64s WALL ( 1150 calls) cegterg:last : 3.28s CPU 3.30s WALL ( 424 calls) cdiaghg:chol : 1.58s CPU 1.47s WALL ( 1556 calls) cdiaghg:inve : 1.01s CPU 1.10s WALL ( 1556 calls) cdiaghg:para : 1.78s CPU 1.92s WALL ( 3112 calls) Called by h_psi: h_psi:vloc : 95.07s CPU 96.03s WALL ( 1570 calls) h_psi:vnl : 23.62s CPU 23.56s WALL ( 1570 calls) add_vuspsi : 12.19s CPU 12.18s WALL ( 1570 calls) General routines calbec : 15.72s CPU 15.69s WALL ( 1976 calls) fft : 0.22s CPU 0.24s WALL ( 566 calls) fftw : 108.15s CPU 109.08s WALL ( 495392 calls) Parallel routines fft_scatter : 31.80s CPU 32.20s WALL ( 495958 calls) PWSCF : 3m53.01s CPU 3m57.67s WALL This run was terminated on: 18:11: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=