Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:47 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 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 20 13 4 1568 841 136 Max 21 14 5 1579 862 150 Sum 721 475 151 56519 30595 5087 bravais-lattice index = 14 lattice parameter (alat) = 6.2626 a.u. unit-cell volume = 776.4434 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 6.262552 celldm(2)= 1.000000 celldm(3)= 3.650272 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 3.650272 ) 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 0.273952 ) 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 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) 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 ) ( -1.8251358 ) 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 ) ( 1.8251358 ) 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 ) ( -1.8251358 ) 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 ) ( -1.8251358 ) 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 ) ( 1.8251358 ) 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 ) ( 1.8251358 ) 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 ) ( 1.8251358 ) 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 ) ( -1.8251358 ) 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 ) ( 1.8251358 ) 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 ) ( 1.8251358 ) 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 ) ( -1.8251358 ) 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 ) ( -1.8251358 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0913174), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0913174), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0913174), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0913174), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0913174), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0913174), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0913174), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0913174), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0913174), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0913174), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 56519 G-vectors FFT dimensions: ( 36, 36, 120) Smooth grid: 30595 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 232, 60) NL pseudopotentials 0.36 Mb ( 116, 204) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1574) G-vector shells 0.01 Mb ( 797) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 232, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.99822, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 33.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 1.4 total cpu time spent up to now is 11.0 secs total energy = -365.26992002 Ry Harris-Foulkes estimate = -365.50548915 Ry estimated scf accuracy < 0.34144300 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.2 secs total energy = -365.16528395 Ry Harris-Foulkes estimate = -365.57285999 Ry estimated scf accuracy < 1.05293155 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 3.5 total cpu time spent up to now is 17.2 secs total energy = -365.38630631 Ry Harris-Foulkes estimate = -365.44301139 Ry estimated scf accuracy < 0.18285693 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.5 secs total energy = -365.40818431 Ry Harris-Foulkes estimate = -365.41018744 Ry estimated scf accuracy < 0.00545254 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 5.7 total cpu time spent up to now is 23.2 secs total energy = -365.41055794 Ry Harris-Foulkes estimate = -365.41075017 Ry estimated scf accuracy < 0.00077135 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 25.3 secs total energy = -365.41055669 Ry Harris-Foulkes estimate = -365.41060703 Ry estimated scf accuracy < 0.00013304 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-07, avg # of iterations = 3.1 total cpu time spent up to now is 28.0 secs total energy = -365.41059611 Ry Harris-Foulkes estimate = -365.41059958 Ry estimated scf accuracy < 0.00001251 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs total energy = -365.41059666 Ry Harris-Foulkes estimate = -365.41059718 Ry estimated scf accuracy < 0.00000155 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 3.9 total cpu time spent up to now is 33.0 secs total energy = -365.41059716 Ry Harris-Foulkes estimate = -365.41059718 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.3 total cpu time spent up to now is 35.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3877 PWs) bands (ev): -58.0512 -58.0512 -58.0510 -58.0510 -30.8940 -30.8940 -30.8936 -30.8936 -22.2362 -22.2362 -22.2358 -22.2358 -22.0984 -22.0984 -22.0981 -22.0981 -4.5371 -4.5371 -4.2622 -4.2622 -3.0701 -3.0701 -2.5678 -2.5678 3.4682 3.4682 4.6807 4.6807 7.0918 7.0918 7.1894 7.1894 7.2270 7.2270 7.3563 7.3563 7.3749 7.3749 8.3172 8.3172 8.3577 8.3577 8.4623 8.4623 8.5018 8.5018 9.4899 9.4899 10.3762 10.3762 11.4316 11.4316 12.8377 12.8377 12.8488 12.8488 13.0074 13.0076 13.0580 13.1453 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 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 0.0913 ( 3864 PWs) bands (ev): -58.0511 -58.0511 -58.0511 -58.0511 -30.8937 -30.8937 -30.8937 -30.8937 -22.2360 -22.2360 -22.2359 -22.2359 -22.0982 -22.0982 -22.0981 -22.0981 -4.4808 -4.4808 -4.3466 -4.3466 -2.9323 -2.9323 -2.6846 -2.6846 3.7089 3.7089 4.2870 4.2870 7.1986 7.1986 7.2174 7.2174 7.3304 7.3304 7.3628 7.3628 7.6835 7.6835 8.3235 8.3235 8.3505 8.3505 8.4725 8.4725 8.4923 8.4923 8.7399 8.7399 10.8688 10.8688 11.2975 11.2975 12.8706 12.8706 12.8743 12.8743 12.9389 12.9389 12.9701 12.9701 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 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 0.1443-0.0000 ( 3863 PWs) bands (ev): -58.0489 -58.0489 -58.0489 -58.0489 -30.9027 -30.9027 -30.9026 -30.9026 -22.2422 -22.2422 -22.2421 -22.2421 -22.1348 -22.1348 -22.1347 -22.1347 -4.3152 -4.3152 -4.0436 -4.0436 -2.9869 -2.9869 -2.5185 -2.5185 3.7372 3.7372 4.9346 4.9346 6.6114 6.6114 6.6825 6.6825 6.7700 6.7700 7.4448 7.4448 7.5023 7.5023 7.7867 7.7867 8.0362 8.0362 8.1234 8.1234 8.3464 8.3464 9.4563 9.4563 10.2659 10.2659 10.8367 10.8367 12.6288 12.6288 12.8257 12.8257 12.9611 12.9611 13.1095 13.1095 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 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 0.1443 0.0913 ( 3861 PWs) bands (ev): -58.0489 -58.0489 -58.0489 -58.0489 -30.9026 -30.9026 -30.9026 -30.9026 -22.2422 -22.2422 -22.2421 -22.2421 -22.1348 -22.1348 -22.1348 -22.1348 -4.2602 -4.2602 -4.1280 -4.1280 -2.8558 -2.8558 -2.6254 -2.6254 3.9661 3.9661 4.5292 4.5292 6.6277 6.6277 6.6618 6.6618 7.2054 7.2054 7.4594 7.4594 7.4857 7.4857 7.6855 7.6855 8.0594 8.0594 8.1026 8.1026 8.4566 8.4566 8.9550 8.9550 10.5446 10.5446 10.7717 10.7717 12.7148 12.7148 12.8120 12.8120 12.9844 12.9844 13.0634 13.0635 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 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 0.2887-0.0000 ( 3797 PWs) bands (ev): -58.0435 -58.0435 -58.0434 -58.0434 -30.9240 -30.9240 -30.9239 -30.9239 -22.2871 -22.2871 -22.2871 -22.2871 -22.1901 -22.1901 -22.1901 -22.1901 -3.7311 -3.7311 -3.4811 -3.4811 -2.7670 -2.7670 -2.3946 -2.3946 4.3265 4.3265 5.2763 5.2763 5.5543 5.5543 5.7697 5.7697 6.0428 6.0428 6.7457 6.7457 7.3869 7.3869 7.5041 7.5041 7.8183 7.8183 7.9052 7.9052 8.0081 8.0081 9.1437 9.1437 9.6106 9.6106 9.9051 9.9051 12.4447 12.4447 12.7434 12.7434 13.0408 13.0408 13.2275 13.2275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0913 ( 3831 PWs) bands (ev): -58.0435 -58.0435 -58.0435 -58.0435 -30.9241 -30.9241 -30.9241 -30.9241 -22.2873 -22.2873 -22.2873 -22.2873 -22.1902 -22.1902 -22.1902 -22.1902 -3.6822 -3.6822 -3.5618 -3.5618 -2.6568 -2.6568 -2.4752 -2.4752 4.5104 4.5104 4.9704 4.9704 5.5414 5.5414 5.6181 5.6181 6.4015 6.4015 6.6756 6.6756 7.4110 7.4110 7.4681 7.4681 7.8813 7.8813 7.9367 7.9367 8.1748 8.1748 8.7515 8.7515 9.7468 9.7468 9.8653 9.8653 12.6098 12.6098 12.7725 12.7725 12.9778 12.9778 13.0452 13.0452 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 0.6946 0.6946 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3820 PWs) bands (ev): -58.0382 -58.0382 -58.0381 -58.0381 -30.9460 -30.9460 -30.9458 -30.9458 -22.3718 -22.3718 -22.3717 -22.3717 -22.2033 -22.2033 -22.2031 -22.2031 -3.0371 -3.0371 -2.8563 -2.8563 -2.5078 -2.5078 -2.2704 -2.2704 4.1373 4.1373 4.3510 4.3510 5.2809 5.2809 5.5659 5.5659 5.8784 5.8784 5.9819 5.9819 6.8941 6.8941 7.0274 7.0274 7.5527 7.5527 8.1960 8.1960 8.3758 8.3758 8.8811 8.8811 9.2087 9.2087 9.4947 9.4947 12.9470 12.9470 13.0615 13.0615 13.3054 13.3054 13.6123 13.6123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0913 ( 3817 PWs) bands (ev): -58.0382 -58.0382 -58.0381 -58.0381 -30.9459 -30.9459 -30.9458 -30.9458 -22.3718 -22.3718 -22.3717 -22.3717 -22.2033 -22.2033 -22.2031 -22.2031 -3.0034 -3.0034 -2.9179 -2.9179 -2.4323 -2.4323 -2.3186 -2.3186 4.2059 4.2059 4.3151 4.3151 5.2756 5.2756 5.4040 5.4040 5.9281 5.9281 6.0274 6.0274 6.9239 6.9239 6.9900 6.9900 7.8299 7.8299 8.2444 8.2444 8.3092 8.3092 8.5011 8.5011 9.3744 9.3744 9.4727 9.4727 13.0176 13.0176 13.0717 13.0717 13.2953 13.2953 13.4304 13.4304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3830 PWs) bands (ev): -58.0360 -58.0360 -58.0359 -58.0359 -30.9551 -30.9551 -30.9548 -30.9548 -22.4099 -22.4099 -22.4097 -22.4097 -22.2049 -22.2049 -22.2045 -22.2045 -2.6808 -2.6808 -2.5852 -2.5852 -2.3784 -2.3784 -2.2301 -2.2301 3.8031 3.8031 3.9433 3.9433 4.9616 4.9616 5.5005 5.5005 5.8329 5.8329 5.9067 5.9067 6.7170 6.7170 6.8547 6.8547 7.4657 7.4657 8.3005 8.3005 8.4995 8.4995 8.8116 8.8116 9.3052 9.3052 9.6302 9.6302 13.3570 13.3570 13.3592 13.3592 13.6965 13.6966 13.8811 13.9501 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0913 ( 3802 PWs) bands (ev): -58.0360 -58.0360 -58.0359 -58.0359 -30.9550 -30.9550 -30.9547 -30.9547 -22.4098 -22.4098 -22.4096 -22.4096 -22.2047 -22.2047 -22.2044 -22.2044 -2.6634 -2.6634 -2.6183 -2.6183 -2.3322 -2.3322 -2.2609 -2.2609 3.8484 3.8484 3.9187 3.9187 5.0238 5.0238 5.2552 5.2552 5.9175 5.9175 5.9499 5.9499 6.7484 6.7484 6.8167 6.8167 7.7443 7.7443 8.2967 8.2967 8.3842 8.3842 8.5393 8.5393 9.4722 9.4722 9.5975 9.5975 13.3571 13.3571 13.3590 13.3590 13.7159 13.7159 13.7952 13.7952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3837 PWs) bands (ev): -58.0451 -58.0451 -58.0451 -58.0451 -30.9186 -30.9186 -30.9169 -30.9169 -22.2652 -22.2652 -22.2647 -22.2647 -22.1868 -22.1868 -22.1802 -22.1802 -3.9116 -3.9116 -3.6512 -3.6512 -2.8342 -2.8342 -2.4307 -2.4307 4.1987 4.1987 5.3593 5.3593 5.8091 5.8091 5.9030 5.9030 6.3570 6.3570 7.0029 7.0029 7.2998 7.2998 7.4697 7.4697 7.6294 7.6294 7.7782 7.7782 8.3783 8.3783 9.2989 9.2989 9.9230 9.9230 10.0976 10.0976 12.3595 12.3595 12.7458 12.7458 12.9138 12.9138 13.0264 13.0264 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 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 = 0.1250 0.2165 0.0913 ( 3829 PWs) bands (ev): -58.0451 -58.0451 -58.0450 -58.0450 -30.9186 -30.9186 -30.9169 -30.9169 -22.2651 -22.2651 -22.2647 -22.2647 -22.1868 -22.1868 -22.1802 -22.1802 -3.8608 -3.8608 -3.7333 -3.7333 -2.7169 -2.7169 -2.5195 -2.5195 4.4023 4.4023 4.9267 4.9267 5.8268 5.8268 5.8813 5.8813 6.7409 6.7409 7.0049 7.0049 7.2842 7.2842 7.3891 7.3891 7.6264 7.6264 7.7721 7.7721 8.5376 8.5376 8.9788 8.9788 9.9891 9.9891 10.0954 10.0954 12.5054 12.5054 12.7602 12.7602 12.9023 12.9023 12.9493 12.9493 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 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 = 0.1250 0.3608-0.0000 ( 3818 PWs) bands (ev): -58.0397 -58.0397 -58.0397 -58.0397 -30.9414 -30.9414 -30.9374 -30.9374 -22.3396 -22.3396 -22.3280 -22.3280 -22.2151 -22.2151 -22.2120 -22.2120 -3.2667 -3.2667 -3.0427 -3.0427 -2.5866 -2.5866 -2.3000 -2.3000 4.5126 4.5126 4.8483 4.8483 5.4407 5.4407 5.6475 5.6475 5.9368 5.9368 6.0045 6.0045 6.6259 6.6259 7.0884 7.0884 7.5779 7.5779 7.8421 7.8421 8.0973 8.0973 8.9416 8.9416 9.4413 9.4413 9.6861 9.6861 12.3860 12.3860 12.9992 12.9992 13.3334 13.3334 13.4433 13.4433 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0913 ( 3833 PWs) bands (ev): -58.0397 -58.0397 -58.0397 -58.0397 -30.9415 -30.9415 -30.9374 -30.9374 -22.3396 -22.3396 -22.3281 -22.3281 -22.2152 -22.2152 -22.2121 -22.2121 -3.2304 -3.2304 -3.1102 -3.1102 -2.4971 -2.4971 -2.3591 -2.3591 4.6167 4.6167 4.8000 4.8000 5.3858 5.3858 5.4600 5.4600 5.9866 5.9866 6.1023 6.1023 6.7641 6.7641 6.9908 6.9908 7.5879 7.5879 7.8046 7.8046 8.3013 8.3013 8.7008 8.7008 9.4803 9.4803 9.6795 9.6795 12.5421 12.5421 12.9148 12.9148 13.3052 13.3052 13.3370 13.3370 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3819 PWs) bands (ev): -58.0360 -58.0360 -58.0359 -58.0359 -30.9577 -30.9577 -30.9519 -30.9519 -22.4046 -22.4046 -22.3836 -22.3836 -22.2219 -22.2219 -22.2213 -22.2213 -2.7217 -2.7217 -2.5639 -2.5639 -2.3728 -2.3728 -2.2160 -2.2160 4.1116 4.1116 4.2248 4.2248 4.9796 4.9796 5.3344 5.3344 5.8041 5.8041 5.9968 5.9968 6.5983 6.5983 6.9288 6.9288 7.4138 7.4138 7.6885 7.6885 7.8244 7.8244 8.6468 8.6468 9.5369 9.5369 9.8911 9.8911 12.9790 12.9790 13.2498 13.2498 13.6328 13.6328 13.9906 13.9906 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0913 ( 3821 PWs) bands (ev): -58.0359 -58.0359 -58.0359 -58.0359 -30.9577 -30.9577 -30.9519 -30.9519 -22.4046 -22.4046 -22.3836 -22.3836 -22.2219 -22.2219 -22.2213 -22.2213 -2.7105 -2.7105 -2.5950 -2.5950 -2.3219 -2.3219 -2.2473 -2.2473 4.1462 4.1462 4.2164 4.2164 5.0162 5.0162 5.1802 5.1802 5.8715 5.8715 5.9839 5.9839 6.6911 6.6911 6.8527 6.8527 7.4625 7.4625 7.7265 7.7265 7.9434 7.9434 8.3747 8.3747 9.6205 9.6205 9.8866 9.8866 13.0409 13.0409 13.2051 13.2051 13.6404 13.6404 13.9239 13.9239 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3831 PWs) bands (ev): -58.0360 -58.0360 -58.0359 -58.0359 -30.9588 -30.9588 -30.9506 -30.9506 -22.3916 -22.3916 -22.3570 -22.3570 -22.2457 -22.2457 -22.2399 -22.2399 -2.7526 -2.7526 -2.5526 -2.5526 -2.3667 -2.3667 -2.2022 -2.2022 4.4902 4.4902 4.6972 4.6972 5.0605 5.0605 5.1243 5.1243 5.6705 5.6705 6.1831 6.1831 6.4215 6.4215 6.7017 6.7017 6.9564 6.9564 7.1197 7.1197 7.9433 7.9433 8.4626 8.4626 9.7165 9.7165 9.9731 9.9731 12.5860 12.5860 13.1034 13.1034 13.6525 13.6525 13.9279 13.9279 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 0.9545 0.9545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0913 ( 3833 PWs) bands (ev): -58.0360 -58.0360 -58.0360 -58.0360 -30.9588 -30.9588 -30.9506 -30.9506 -22.3916 -22.3916 -22.3570 -22.3570 -22.2457 -22.2457 -22.2399 -22.2399 -2.7419 -2.7419 -2.5868 -2.5868 -2.3115 -2.3115 -2.2339 -2.2339 4.5455 4.5455 4.6525 4.6525 5.0421 5.0421 5.0743 5.0743 5.8102 5.8102 6.0604 6.0604 6.5336 6.5336 6.7127 6.7127 6.8986 6.8986 7.0351 7.0351 8.1006 8.1006 8.3474 8.3474 9.7355 9.7355 9.9791 9.9791 12.6991 12.6991 12.9584 12.9584 13.6537 13.6537 13.8457 13.8457 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 0.8389 0.8389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3826 PWs) bands (ev): -58.0344 -58.0344 -58.0344 -58.0344 -30.9659 -30.9659 -30.9561 -30.9561 -22.4132 -22.4132 -22.3657 -22.3657 -22.2627 -22.2627 -22.2499 -22.2499 -2.5204 -2.5204 -2.3280 -2.3280 -2.2455 -2.2455 -2.1797 -2.1797 4.5777 4.5777 4.6906 4.6906 4.7382 4.7382 4.8085 4.8085 5.7292 5.7292 6.0719 6.0719 6.1717 6.1717 6.6243 6.6243 6.7067 6.7067 7.1739 7.1739 7.7290 7.7290 8.1372 8.1372 10.0884 10.0884 10.4033 10.4033 12.3993 12.3993 12.4949 12.4949 13.9376 13.9376 14.0716 14.0716 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 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 = 0.2500 0.5774 0.0913 ( 3812 PWs) bands (ev): -58.0344 -58.0344 -58.0344 -58.0344 -30.9658 -30.9658 -30.9560 -30.9560 -22.4131 -22.4131 -22.3657 -22.3657 -22.2626 -22.2626 -22.2498 -22.2498 -2.5199 -2.5199 -2.3357 -2.3357 -2.2251 -2.2251 -2.1930 -2.1930 4.6076 4.6076 4.6900 4.6900 4.7318 4.7318 4.7674 4.7674 5.7940 5.7940 5.9881 5.9881 6.2594 6.2594 6.5555 6.5555 6.7838 6.7838 7.0496 7.0496 7.8567 7.8567 8.0601 8.0601 10.1174 10.1174 10.4167 10.4167 12.4025 12.4025 12.4853 12.4853 13.7517 13.7517 13.9134 13.9134 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 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 9.7580 ev ! total energy = -365.41059716 Ry Harris-Foulkes estimate = -365.41059717 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.95833295 Ry hartree contribution = 79.96106569 Ry xc contribution = -102.17032019 Ry ewald contribution = -221.24285592 Ry smearing contrib. (-TS) = -0.00015379 Ry convergence has been achieved in 10 iterations Writing output data file TaS2.save init_run : 4.34s CPU 4.46s WALL ( 1 calls) electrons : 28.25s CPU 28.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.19s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.84s CPU 23.22s WALL ( 11 calls) sum_band : 4.43s CPU 4.50s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.98s CPU 0.99s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 460 calls) cegterg : 21.48s CPU 21.73s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.41s WALL ( 220 calls) addusdens : 0.48s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 16.49s CPU 16.79s WALL ( 883 calls) s_psi : 1.26s CPU 1.32s WALL ( 883 calls) g_psi : 0.03s CPU 0.03s WALL ( 643 calls) cdiaghg : 5.61s CPU 5.62s WALL ( 843 calls) cegterg:over : 0.66s CPU 0.67s WALL ( 643 calls) cegterg:upda : 0.55s CPU 0.59s WALL ( 643 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 220 calls) cdiaghg:chol : 0.30s CPU 0.33s WALL ( 843 calls) cdiaghg:inve : 0.17s CPU 0.20s WALL ( 843 calls) cdiaghg:para : 0.39s CPU 0.34s WALL ( 1686 calls) Called by h_psi: h_psi:vloc : 13.65s CPU 13.84s WALL ( 883 calls) h_psi:vnl : 2.80s CPU 2.91s WALL ( 883 calls) add_vuspsi : 1.52s CPU 1.59s WALL ( 883 calls) General routines calbec : 1.71s CPU 1.75s WALL ( 1103 calls) fft : 0.08s CPU 0.08s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 14.73s CPU 15.00s WALL ( 166632 calls) interpolate : 0.03s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 7.76s CPU 8.14s WALL ( 167055 calls) PWSCF : 35.31s CPU 36.96s WALL This run was terminated on: 21:11:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=