Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:48:11 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 19 13 4 2217 1191 193 Max 20 14 6 2236 1221 214 Sum 703 475 151 80037 43357 7283 bravais-lattice index = 14 lattice parameter (alat) = 6.2172 a.u. unit-cell volume = 1100.6980 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 265.0000 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)= 6.217199 celldm(2)= 1.000000 celldm(3)= 5.288754 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 5.288754 ) 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 0.189080 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) Ta 13.00 180.94790 Ta( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6443769 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6443769 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6443769 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6443769 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6443769 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6443769 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6443769 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6443769 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6443769 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6443769 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6443769 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6443769 ) 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 0.0630268), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0630268), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0630268), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0630268), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0630268), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0630268), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0630268), 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: 80037 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 43357 G-vectors FFT dimensions: ( 27, 27, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 302, 92) NL pseudopotentials 0.63 Mb ( 151, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2232) G-vector shells 0.01 Mb ( 1026) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 302, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.99235, renormalised to 76.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.57E-04, avg # of iterations = 1.4 total cpu time spent up to now is 12.2 secs total energy = -644.91417344 Ry Harris-Foulkes estimate = -645.47646481 Ry estimated scf accuracy < 0.72240113 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-04, avg # of iterations = 4.4 total cpu time spent up to now is 17.5 secs total energy = -643.22631909 Ry Harris-Foulkes estimate = -646.71495768 Ry estimated scf accuracy < 20.06498619 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-04, avg # of iterations = 4.1 total cpu time spent up to now is 22.3 secs total energy = -645.04547715 Ry Harris-Foulkes estimate = -645.58503851 Ry estimated scf accuracy < 3.49932941 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.1 secs total energy = -645.30202570 Ry Harris-Foulkes estimate = -645.32155811 Ry estimated scf accuracy < 0.07589786 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 5.1 total cpu time spent up to now is 30.3 secs total energy = -645.31016230 Ry Harris-Foulkes estimate = -645.31089111 Ry estimated scf accuracy < 0.00176432 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 5.4 total cpu time spent up to now is 35.8 secs total energy = -645.31086865 Ry Harris-Foulkes estimate = -645.31094819 Ry estimated scf accuracy < 0.00034968 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 1.8 total cpu time spent up to now is 38.9 secs total energy = -645.31088156 Ry Harris-Foulkes estimate = -645.31089672 Ry estimated scf accuracy < 0.00004125 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 2.9 total cpu time spent up to now is 42.7 secs total energy = -645.31089085 Ry Harris-Foulkes estimate = -645.31089150 Ry estimated scf accuracy < 0.00000218 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.4 total cpu time spent up to now is 46.2 secs total energy = -645.31089121 Ry Harris-Foulkes estimate = -645.31089125 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.6 total cpu time spent up to now is 50.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5481 PWs) bands (ev): -58.0540 -58.0540 -58.0538 -58.0538 -30.7967 -30.7967 -30.7959 -30.7959 -22.0807 -22.0807 -22.0801 -22.0801 -21.8217 -21.8217 -21.8212 -21.8212 -4.3170 -4.3170 -4.3168 -4.3168 -4.2393 -4.2393 -4.2353 -4.2353 -3.5145 -3.5145 -3.5144 -3.5144 -3.4495 -3.4495 -3.4221 -3.4221 -3.2892 -3.2892 -3.2890 -3.2890 -3.1218 -3.1218 -2.9316 -2.9316 -2.9243 -2.9243 -2.6503 -2.6503 2.4843 2.4843 3.1768 3.1768 4.3460 4.3460 6.3985 6.3985 6.6019 6.6019 8.7481 8.7481 9.9481 9.9481 9.9679 9.9679 10.1260 10.1260 10.1501 10.1501 10.2228 10.2228 10.4164 10.4164 10.5117 10.5117 10.6161 10.6161 10.6718 10.6718 10.6739 10.6739 11.8701 11.8701 11.9308 11.9308 12.1185 12.1185 12.1758 12.1758 12.8973 12.8973 12.9897 12.9897 13.2727 13.2727 13.2835 13.2835 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 0.9568 0.9568 0.2692 0.2692 0.2404 0.2404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0630 ( 5500 PWs) bands (ev): -58.0539 -58.0539 -58.0539 -58.0539 -30.7964 -30.7964 -30.7963 -30.7963 -22.0805 -22.0805 -22.0803 -22.0803 -21.8216 -21.8216 -21.8214 -21.8214 -4.3169 -4.3169 -4.3169 -4.3169 -4.2383 -4.2383 -4.2364 -4.2364 -3.5145 -3.5145 -3.5144 -3.5144 -3.4424 -3.4424 -3.4287 -3.4287 -3.2892 -3.2892 -3.2891 -3.2891 -3.1011 -3.1011 -3.0359 -3.0359 -2.7997 -2.7997 -2.6926 -2.6926 2.6078 2.6078 2.9282 2.9282 4.7548 4.7548 5.5593 5.5593 7.4698 7.4698 8.3291 8.3291 9.9528 9.9528 9.9627 9.9627 10.1568 10.1568 10.1654 10.1654 10.2912 10.2912 10.3885 10.3885 10.5532 10.5532 10.6304 10.6304 10.6357 10.6357 10.6593 10.6593 11.8855 11.8855 11.9159 11.9159 12.1328 12.1328 12.1615 12.1615 12.9365 12.9365 12.9774 12.9774 13.2754 13.2754 13.2809 13.2809 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 0.9996 0.9996 0.8855 0.8855 0.8391 0.8391 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5473 PWs) bands (ev): -58.0503 -58.0503 -58.0503 -58.0503 -30.8100 -30.8100 -30.8100 -30.8100 -22.0922 -22.0922 -22.0921 -22.0921 -21.8747 -21.8747 -21.8746 -21.8746 -4.3083 -4.3083 -4.3079 -4.3079 -4.2322 -4.2322 -4.2311 -4.2311 -3.5017 -3.5017 -3.4996 -3.4996 -3.4401 -3.4401 -3.4368 -3.4368 -3.3361 -3.3361 -3.3349 -3.3349 -2.8026 -2.8026 -2.6249 -2.6249 -2.5016 -2.5016 -2.2829 -2.2829 2.9834 2.9834 3.5267 3.5267 4.9118 4.9118 6.5582 6.5582 7.0445 7.0445 8.6168 8.6168 8.7710 8.7710 9.0650 9.0650 9.1387 9.1387 9.2498 9.2498 9.9739 9.9739 10.0379 10.0379 10.0743 10.0743 10.1269 10.1269 10.1874 10.1874 10.3395 10.3395 11.0899 11.0899 11.8946 11.8946 12.1621 12.1621 12.2563 12.2563 12.6471 12.6471 13.1032 13.1032 13.2969 13.2969 13.4278 13.4278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0630 ( 5452 PWs) bands (ev): -58.0503 -58.0503 -58.0503 -58.0503 -30.8099 -30.8099 -30.8099 -30.8099 -22.0921 -22.0921 -22.0920 -22.0920 -21.8746 -21.8746 -21.8746 -21.8746 -4.3081 -4.3081 -4.3080 -4.3080 -4.2319 -4.2319 -4.2314 -4.2314 -3.5012 -3.5012 -3.5002 -3.5002 -3.4392 -3.4392 -3.4376 -3.4376 -3.3358 -3.3358 -3.3352 -3.3352 -2.7745 -2.7745 -2.6977 -2.6977 -2.4187 -2.4187 -2.3214 -2.3214 3.0870 3.0870 3.3458 3.3458 5.2377 5.2377 5.9269 5.9269 7.7044 7.7044 8.4160 8.4160 8.7754 8.7754 8.8820 8.8820 9.1382 9.1382 9.2088 9.2088 10.0093 10.0093 10.0393 10.0393 10.1071 10.1071 10.1510 10.1510 10.2294 10.2294 10.3146 10.3146 11.2861 11.2861 11.6785 11.6785 12.1809 12.1809 12.2237 12.2237 12.8094 12.8094 13.0371 13.0371 13.2944 13.2944 13.3375 13.3375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5424 PWs) bands (ev): -58.0431 -58.0431 -58.0430 -58.0430 -30.8374 -30.8374 -30.8373 -30.8373 -22.1320 -22.1320 -22.1320 -22.1320 -21.9614 -21.9614 -21.9612 -21.9612 -4.3223 -4.3223 -4.3221 -4.3221 -4.2382 -4.2382 -4.2378 -4.2378 -3.4992 -3.4992 -3.4981 -3.4981 -3.4178 -3.4178 -3.4172 -3.4172 -3.2865 -3.2865 -3.2859 -3.2859 -1.9615 -1.9615 -1.8816 -1.8816 -1.6348 -1.6348 -1.5413 -1.5413 4.3131 4.3131 4.4673 4.4673 6.0212 6.0212 6.1432 6.1432 6.4511 6.4511 6.4995 6.4995 6.8033 6.8033 7.5104 7.5104 8.5661 8.5661 9.2697 9.2697 9.3757 9.3757 9.5006 9.5006 9.5284 9.5284 9.7499 9.7499 9.8457 9.8457 10.0255 10.0255 11.4660 11.4660 12.0515 12.0515 12.1211 12.1211 12.8119 12.8119 12.9438 12.9438 13.0339 13.0339 13.1823 13.1823 13.3523 13.3523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0630 ( 5420 PWs) bands (ev): -58.0431 -58.0431 -58.0430 -58.0430 -30.8374 -30.8374 -30.8372 -30.8372 -22.1320 -22.1320 -22.1319 -22.1319 -21.9614 -21.9614 -21.9612 -21.9612 -4.3223 -4.3223 -4.3221 -4.3221 -4.2381 -4.2381 -4.2379 -4.2379 -3.4989 -3.4989 -3.4984 -3.4984 -3.4176 -3.4176 -3.4174 -3.4174 -3.2863 -3.2863 -3.2861 -3.2861 -1.9451 -1.9451 -1.9062 -1.9062 -1.6068 -1.6068 -1.5611 -1.5611 4.3493 4.3493 4.4262 4.4262 6.0429 6.0429 6.1005 6.1005 6.4647 6.4647 6.4878 6.4878 6.9625 6.9625 7.2995 7.2995 8.7729 8.7729 9.1205 9.1205 9.3366 9.3366 9.4027 9.4027 9.6803 9.6803 9.7536 9.7536 9.8871 9.8871 9.9816 9.9816 11.6032 11.6032 11.9094 11.9094 12.1831 12.1831 12.4632 12.4632 13.0526 13.0526 13.1388 13.1388 13.2313 13.2313 13.3452 13.3452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5390 PWs) bands (ev): -58.0394 -58.0394 -58.0394 -58.0394 -30.8510 -30.8510 -30.8510 -30.8510 -22.1642 -22.1642 -22.1642 -22.1642 -21.9907 -21.9907 -21.9907 -21.9907 -4.3422 -4.3422 -4.3420 -4.3420 -4.2475 -4.2475 -4.2472 -4.2472 -3.5105 -3.5105 -3.5101 -3.5101 -3.3858 -3.3858 -3.3855 -3.3855 -3.2346 -3.2346 -3.2344 -3.2344 -1.4078 -1.4078 -1.3946 -1.3946 -1.1025 -1.1025 -1.0899 -1.0899 4.8770 4.8770 4.9723 4.9723 5.0437 5.0437 5.6001 5.6001 6.1789 6.1789 6.2980 6.2980 6.4233 6.4233 7.4495 7.4495 8.6081 8.6081 9.0049 9.0049 9.1260 9.1260 9.1794 9.1794 9.3838 9.3838 9.4368 9.4368 9.5809 9.5809 9.8675 9.8675 10.9514 10.9514 11.1512 11.1512 12.3041 12.3041 12.6297 12.6297 12.9516 12.9516 13.0576 13.0576 13.3437 13.3437 13.7197 13.7197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0630 ( 5400 PWs) bands (ev): -58.0394 -58.0394 -58.0394 -58.0394 -30.8511 -30.8511 -30.8511 -30.8511 -22.1642 -22.1642 -22.1642 -22.1642 -21.9908 -21.9908 -21.9907 -21.9907 -4.3422 -4.3422 -4.3421 -4.3421 -4.2474 -4.2474 -4.2473 -4.2473 -3.5104 -3.5104 -3.5102 -3.5102 -3.3857 -3.3857 -3.3856 -3.3856 -3.2345 -3.2345 -3.2345 -3.2345 -1.4046 -1.4046 -1.3980 -1.3980 -1.0993 -1.0993 -1.0930 -1.0930 4.8789 4.8789 4.9066 4.9066 5.1980 5.1980 5.4462 5.4462 6.1727 6.1727 6.2482 6.2482 6.7155 6.7155 7.1825 7.1825 8.8322 8.8322 9.0372 9.0372 9.0804 9.0804 9.2192 9.2192 9.2651 9.2651 9.3356 9.3356 9.6679 9.6679 9.8044 9.8044 11.0673 11.0673 11.2112 11.2112 12.1187 12.1187 12.3440 12.3440 13.0049 13.0049 13.1353 13.1353 13.5881 13.5881 13.8891 13.8891 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 0.0000 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 = 0.1667 0.2887-0.0000 ( 5455 PWs) bands (ev): -58.0449 -58.0449 -58.0449 -58.0449 -30.8308 -30.8308 -30.8303 -30.8303 -22.1147 -22.1147 -22.1140 -22.1140 -21.9494 -21.9494 -21.9469 -21.9469 -4.3028 -4.3028 -4.3023 -4.3023 -4.2331 -4.2331 -4.2330 -4.2330 -3.5176 -3.5176 -3.5156 -3.5156 -3.3852 -3.3852 -3.3837 -3.3837 -3.3530 -3.3530 -3.3521 -3.3521 -2.1902 -2.1902 -2.0786 -2.0786 -1.8812 -1.8812 -1.7489 -1.7489 3.9167 3.9167 4.1984 4.1984 5.8404 5.8404 6.7615 6.7615 6.8266 6.8266 7.1374 7.1374 7.6343 7.6343 7.6957 7.6957 8.5769 8.5769 8.9805 8.9805 9.0945 9.0945 9.2457 9.2457 9.3001 9.3001 9.7535 9.7535 9.8685 9.8685 10.1616 10.1616 10.6747 10.6747 12.1420 12.1420 12.5550 12.5550 12.6290 12.6290 12.8903 12.8903 13.0617 13.0617 13.1138 13.1138 13.8736 13.8736 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 0.2295 0.2295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0630 ( 5443 PWs) bands (ev): -58.0449 -58.0449 -58.0449 -58.0449 -30.8307 -30.8307 -30.8302 -30.8302 -22.1147 -22.1147 -22.1140 -22.1140 -21.9494 -21.9494 -21.9468 -21.9468 -4.3026 -4.3026 -4.3024 -4.3024 -4.2331 -4.2331 -4.2329 -4.2329 -3.5171 -3.5171 -3.5161 -3.5161 -3.3850 -3.3850 -3.3839 -3.3839 -3.3530 -3.3530 -3.3521 -3.3521 -2.1694 -2.1694 -2.1166 -2.1166 -1.8381 -1.8381 -1.7750 -1.7750 3.9771 3.9771 4.1161 4.1161 6.0120 6.0120 6.3990 6.3990 7.0353 7.0353 7.1202 7.1202 7.6473 7.6473 7.6796 7.6796 8.7683 8.7683 8.9819 8.9819 9.0784 9.0784 9.2417 9.2417 9.2844 9.2844 9.3943 9.3943 9.9719 9.9719 10.1386 10.1386 11.0449 11.0449 11.6947 11.6947 12.5991 12.5991 12.7353 12.7353 12.9620 12.9620 13.0774 13.0774 13.2401 13.2401 13.6566 13.6566 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 0.0000 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 = 0.1667 0.4811-0.0000 ( 5410 PWs) bands (ev): -58.0394 -58.0394 -58.0394 -58.0394 -30.8515 -30.8515 -30.8505 -30.8505 -22.1432 -22.1432 -22.1427 -22.1427 -22.0154 -22.0154 -22.0114 -22.0114 -4.3046 -4.3046 -4.3045 -4.3045 -4.2395 -4.2395 -4.2393 -4.2393 -3.5074 -3.5074 -3.5072 -3.5072 -3.3951 -3.3951 -3.3949 -3.3949 -3.2931 -3.2931 -3.2928 -3.2928 -1.3881 -1.3881 -1.3805 -1.3805 -1.1536 -1.1536 -1.1443 -1.1443 5.1029 5.1029 5.1382 5.1382 5.6440 5.6440 6.0945 6.0945 6.2008 6.2008 6.4711 6.4711 6.7745 6.7745 7.3186 7.3186 7.9040 7.9040 8.1381 8.1381 8.2968 8.2968 8.4190 8.4190 9.0717 9.0717 9.7597 9.7597 9.8654 9.8654 10.0940 10.0940 11.4861 11.4861 11.5948 11.5948 11.7755 11.7755 12.1280 12.1280 12.4668 12.4668 12.7853 12.7853 13.3037 13.3037 13.4996 13.4996 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 0.0000 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 = 0.1667 0.4811 0.0630 ( 5419 PWs) bands (ev): -58.0395 -58.0395 -58.0394 -58.0394 -30.8515 -30.8515 -30.8505 -30.8505 -22.1432 -22.1432 -22.1427 -22.1427 -22.0154 -22.0154 -22.0114 -22.0114 -4.3046 -4.3046 -4.3045 -4.3045 -4.2395 -4.2395 -4.2393 -4.2393 -3.5074 -3.5074 -3.5072 -3.5072 -3.3950 -3.3950 -3.3950 -3.3950 -3.2930 -3.2930 -3.2928 -3.2928 -1.3881 -1.3881 -1.3806 -1.3806 -1.1530 -1.1530 -1.1448 -1.1448 5.1093 5.1093 5.1276 5.1276 5.7182 5.7182 5.9076 5.9076 6.3255 6.3255 6.4239 6.4239 6.9259 6.9259 7.1905 7.1905 7.9393 7.9393 8.0499 8.0499 8.3436 8.3436 8.4120 8.4120 9.2156 9.2156 9.5215 9.5215 9.9896 9.9896 10.1010 10.1010 11.4335 11.4335 11.5555 11.5555 11.9129 11.9129 12.1735 12.1735 12.3629 12.3629 12.7643 12.7643 13.1987 13.1987 13.7003 13.7003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5400 PWs) bands (ev): -58.0376 -58.0376 -58.0376 -58.0376 -30.8584 -30.8584 -30.8569 -30.8569 -22.1248 -22.1248 -22.1220 -22.1220 -22.0690 -22.0690 -22.0610 -22.0610 -4.2668 -4.2668 -4.2666 -4.2666 -4.2436 -4.2436 -4.2434 -4.2434 -3.4746 -3.4746 -3.4739 -3.4739 -3.4250 -3.4250 -3.4248 -3.4248 -3.3246 -3.3246 -3.3244 -3.3244 -1.0247 -1.0247 -1.0163 -1.0163 -0.9965 -0.9965 -0.9628 -0.9628 5.6016 5.6016 5.9672 5.9672 6.1531 6.1531 6.3690 6.3690 6.3944 6.3944 6.5067 6.5067 6.6123 6.6123 6.7864 6.7864 7.1221 7.1221 7.1619 7.1619 7.1689 7.1689 7.2532 7.2532 9.5689 9.5689 10.3263 10.3263 10.3762 10.3762 10.6284 10.6284 10.7893 10.7893 10.9765 10.9765 11.4881 11.4881 11.5495 11.5495 12.3209 12.3209 12.8836 12.8836 12.9303 12.9303 13.4804 13.6160 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 0.8996 0.8996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0630 ( 5370 PWs) bands (ev): -58.0376 -58.0376 -58.0376 -58.0376 -30.8583 -30.8583 -30.8568 -30.8568 -22.1246 -22.1246 -22.1219 -22.1219 -22.0690 -22.0690 -22.0609 -22.0609 -4.2667 -4.2667 -4.2665 -4.2665 -4.2436 -4.2436 -4.2433 -4.2433 -3.4746 -3.4746 -3.4738 -3.4738 -3.4250 -3.4250 -3.4248 -3.4248 -3.3245 -3.3245 -3.3244 -3.3244 -1.0246 -1.0246 -1.0163 -1.0163 -0.9965 -0.9965 -0.9628 -0.9628 5.6527 5.6527 5.8013 5.8013 6.3371 6.3371 6.3882 6.3882 6.3900 6.3900 6.5507 6.5507 6.6274 6.6274 6.6598 6.6598 7.0155 7.0155 7.1054 7.1054 7.2460 7.2460 7.3084 7.3084 9.7809 9.7809 10.2301 10.2301 10.4091 10.4091 10.4536 10.4536 10.6589 10.6589 10.7984 10.7984 11.8200 11.8200 11.8505 11.8505 12.2842 12.2842 12.4745 12.4745 12.9372 12.9372 13.3415 13.3415 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 0.4868 0.4868 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 10.6582 ev ! total energy = -645.31089124 Ry Harris-Foulkes estimate = -645.31089125 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.32139201 Ry hartree contribution = 107.60091290 Ry xc contribution = -193.77714798 Ry ewald contribution = -429.81306124 Ry smearing contrib. (-TS) = -0.00020291 Ry convergence has been achieved in 10 iterations Writing output data file TaInS2.save init_run : 1.45s CPU 1.54s WALL ( 1 calls) electrons : 44.15s CPU 44.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.13s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.41s CPU 36.85s WALL ( 11 calls) sum_band : 6.25s CPU 6.30s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.50s CPU 1.53s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 322 calls) cegterg : 34.54s CPU 34.93s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.41s WALL ( 154 calls) addusdens : 0.96s CPU 0.96s WALL ( 11 calls) Called by *egterg: h_psi : 19.46s CPU 19.69s WALL ( 684 calls) s_psi : 3.18s CPU 3.19s WALL ( 684 calls) g_psi : 0.03s CPU 0.04s WALL ( 516 calls) cdiaghg : 9.13s CPU 9.19s WALL ( 656 calls) cegterg:over : 1.38s CPU 1.37s WALL ( 516 calls) cegterg:upda : 1.05s CPU 1.08s WALL ( 516 calls) cegterg:last : 0.42s CPU 0.41s WALL ( 154 calls) cdiaghg:chol : 0.61s CPU 0.54s WALL ( 656 calls) cdiaghg:inve : 0.38s CPU 0.40s WALL ( 656 calls) cdiaghg:para : 0.67s CPU 0.70s WALL ( 1312 calls) Called by h_psi: h_psi:vloc : 14.65s CPU 14.92s WALL ( 684 calls) h_psi:vnl : 4.70s CPU 4.71s WALL ( 684 calls) add_vuspsi : 2.53s CPU 2.58s WALL ( 684 calls) General routines calbec : 2.96s CPU 2.95s WALL ( 838 calls) fft : 0.11s CPU 0.11s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 16.44s CPU 16.63s WALL ( 179088 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 6.81s CPU 6.86s WALL ( 179511 calls) PWSCF : 49.47s CPU 52.59s WALL This run was terminated on: 19:49: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=