Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:48:32 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 30 8 1801 966 142 Max 46 31 9 1808 987 149 Sum 3295 2197 595 129917 70189 10363 bravais-lattice index = 14 lattice parameter (alat) = 13.4322 a.u. unit-cell volume = 1780.4890 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 13.432172 celldm(2)= 1.000000 celldm(3)= 0.848340 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 0.848340 ) 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 1.178773 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Ta 13.00 180.94790 Ta( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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 ) ( 0.4241699 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2946932), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5893864), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2946932), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5893864), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2946932), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5893864), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2946932), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5893864), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 129917 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 70189 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 268, 98) NL pseudopotentials 0.45 Mb ( 134, 222) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1806) G-vector shells 0.01 Mb ( 899) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 268, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.66 Mb ( 222, 2, 98) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 81.96382, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 64.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.7 secs total energy = -532.51093745 Ry Harris-Foulkes estimate = -532.73556756 Ry estimated scf accuracy < 0.35791804 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 4.2 total cpu time spent up to now is 24.0 secs total energy = -532.52082911 Ry Harris-Foulkes estimate = -532.70568117 Ry estimated scf accuracy < 0.34994953 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-04, avg # of iterations = 3.7 total cpu time spent up to now is 30.2 secs total energy = -532.59707701 Ry Harris-Foulkes estimate = -532.68273953 Ry estimated scf accuracy < 0.27763114 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.9 total cpu time spent up to now is 35.9 secs total energy = -532.63470039 Ry Harris-Foulkes estimate = -532.63524907 Ry estimated scf accuracy < 0.00249819 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 8.0 total cpu time spent up to now is 46.2 secs total energy = -532.63574964 Ry Harris-Foulkes estimate = -532.63585903 Ry estimated scf accuracy < 0.00036681 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-07, avg # of iterations = 2.2 total cpu time spent up to now is 51.0 secs total energy = -532.63575500 Ry Harris-Foulkes estimate = -532.63577817 Ry estimated scf accuracy < 0.00006442 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-08, avg # of iterations = 3.4 total cpu time spent up to now is 56.9 secs total energy = -532.63577227 Ry Harris-Foulkes estimate = -532.63577442 Ry estimated scf accuracy < 0.00000551 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-09, avg # of iterations = 3.2 total cpu time spent up to now is 62.4 secs total energy = -532.63577341 Ry Harris-Foulkes estimate = -532.63577340 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 4.2 total cpu time spent up to now is 70.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8767 PWs) bands (ev): -59.3473 -59.3473 -59.3204 -59.3204 -32.2873 -32.2873 -32.2115 -32.2115 -23.7557 -23.7557 -23.6832 -23.6832 -23.5855 -23.5855 -23.3373 -23.3373 -19.2204 -19.2204 -19.2118 -19.2118 -5.8649 -5.8649 -5.8173 -5.8173 -4.9976 -4.9976 -3.9830 -3.9830 -3.9130 -3.9130 -3.9093 -3.9093 -3.8458 -3.8458 -3.5553 -3.5553 -3.5375 -3.5375 -3.4650 -3.4650 -3.4387 -3.4387 -3.2583 -3.2583 2.8013 2.8013 3.5614 3.5614 4.3313 4.3313 4.3596 4.3596 4.8511 4.8511 5.4701 5.4701 5.5508 5.5508 5.7160 5.7160 5.8599 5.8599 6.0856 6.0856 6.1653 6.1653 6.4226 6.4226 6.5140 6.5140 7.4973 7.4973 7.5618 7.5618 7.9335 7.9335 8.4689 8.4689 8.5851 8.5851 8.8074 8.8074 9.6209 9.6209 9.7478 9.7478 10.0230 10.0230 10.1573 10.1573 11.1393 11.1393 11.3990 11.3990 12.0067 12.0067 12.4648 12.4649 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 0.9870 0.9870 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 0.2947 ( 8748 PWs) bands (ev): -59.3434 -59.3434 -59.3244 -59.3244 -32.2758 -32.2758 -32.2221 -32.2221 -23.6979 -23.6979 -23.6689 -23.6689 -23.6000 -23.6000 -23.4022 -23.4022 -19.2190 -19.2190 -19.2129 -19.2129 -5.8656 -5.8656 -5.8379 -5.8379 -4.8417 -4.8417 -4.1086 -4.1086 -3.9128 -3.9128 -3.8681 -3.8681 -3.7723 -3.7723 -3.6342 -3.6342 -3.4997 -3.4997 -3.4883 -3.4883 -3.4556 -3.4556 -3.3471 -3.3471 3.1376 3.1376 3.7184 3.7184 4.4839 4.4839 4.4896 4.4896 4.9643 4.9643 5.1407 5.1407 5.1547 5.1547 5.4348 5.4348 5.5433 5.5433 6.0373 6.0373 6.0960 6.0960 6.6514 6.6514 7.1592 7.1592 7.3645 7.3645 7.6589 7.6589 8.2548 8.2548 8.5372 8.5372 8.5952 8.5952 8.6351 8.6351 9.7411 9.7411 9.8654 9.8654 10.1330 10.1330 10.1758 10.1758 11.3651 11.3651 11.4367 11.4367 11.4532 11.4532 12.2565 12.2571 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 0.9920 0.9920 0.0131 0.0131 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 0.0000-0.5894 ( 8736 PWs) bands (ev): -59.3339 -59.3339 -59.3339 -59.3339 -32.2485 -32.2485 -32.2485 -32.2485 -23.6346 -23.6346 -23.6346 -23.6346 -23.5535 -23.5535 -23.5535 -23.5535 -19.2157 -19.2157 -19.2157 -19.2157 -5.8612 -5.8612 -5.8612 -5.8612 -4.4880 -4.4880 -4.4880 -4.4880 -3.8151 -3.8151 -3.8151 -3.8151 -3.6094 -3.6094 -3.6094 -3.6094 -3.5622 -3.5622 -3.5622 -3.5622 -3.5048 -3.5048 -3.5048 -3.5048 3.7691 3.7691 3.7691 3.7691 4.7562 4.7562 4.7562 4.7562 4.8147 4.8147 4.8147 4.8147 5.3604 5.3604 5.3604 5.3604 5.5795 5.5795 5.5795 5.5795 5.5932 5.5932 5.5932 5.5932 8.0214 8.0214 8.0214 8.0214 8.2089 8.2089 8.2089 8.2089 8.4428 8.4428 8.4428 8.4428 9.7865 9.7865 9.7865 9.7865 9.9280 9.9280 9.9280 9.9280 10.1546 10.1546 10.1546 10.1546 11.5954 11.5954 11.5963 11.5971 11.5973 11.5973 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 0.8150 0.8150 0.8150 0.8150 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8753 PWs) bands (ev): -59.3473 -59.3473 -59.3204 -59.3204 -32.2873 -32.2873 -32.2114 -32.2114 -23.7558 -23.7558 -23.6832 -23.6832 -23.5855 -23.5855 -23.3373 -23.3373 -19.2192 -19.2192 -19.2129 -19.2129 -5.8747 -5.8747 -5.8577 -5.8577 -4.9567 -4.9567 -4.1450 -4.1450 -4.0049 -4.0049 -3.7900 -3.7900 -3.7284 -3.7284 -3.7079 -3.7079 -3.5807 -3.5807 -3.3596 -3.3596 -3.3305 -3.3305 -3.1872 -3.1872 3.1309 3.1309 3.5415 3.5415 4.0875 4.0875 4.4611 4.4611 5.0566 5.0566 5.4851 5.4851 5.5750 5.5750 5.6343 5.6343 5.6821 5.6821 5.8692 5.8692 6.0834 6.0834 6.4683 6.4683 6.5126 6.5126 6.8869 6.8869 7.0380 7.0380 7.9925 7.9925 8.1896 8.1896 8.3493 8.3493 8.4660 8.4660 9.8533 9.8533 10.1360 10.1360 10.2159 10.2159 10.5975 10.5975 11.3833 11.3833 11.5885 11.5885 12.0574 12.0574 12.1676 12.1676 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 0.0314 0.0314 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 0.2887 0.2947 ( 8776 PWs) bands (ev): -59.3434 -59.3434 -59.3244 -59.3244 -32.2758 -32.2758 -32.2223 -32.2223 -23.6980 -23.6980 -23.6691 -23.6691 -23.5999 -23.5999 -23.4024 -23.4024 -19.2181 -19.2181 -19.2136 -19.2136 -5.8768 -5.8768 -5.8651 -5.8651 -4.8114 -4.8114 -4.2073 -4.2073 -4.0346 -4.0346 -3.8513 -3.8513 -3.7493 -3.7493 -3.5758 -3.5758 -3.5406 -3.5406 -3.4813 -3.4813 -3.3219 -3.3219 -3.2497 -3.2497 3.4296 3.4296 3.8059 3.8059 4.3504 4.3504 4.6035 4.6035 4.8923 4.8923 4.9933 4.9933 5.1818 5.1818 5.4326 5.4326 5.5287 5.5287 5.8667 5.8667 6.1432 6.1432 6.7658 6.7658 6.8442 6.8442 7.0353 7.0353 7.2015 7.2015 7.6208 7.6208 8.0780 8.0780 8.3222 8.3222 9.0408 9.0408 9.9186 9.9186 10.1169 10.1169 10.2254 10.2254 10.5804 10.5804 11.3719 11.3719 11.7103 11.7103 11.7902 11.7902 12.1857 12.1857 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5894 ( 8752 PWs) bands (ev): -59.3339 -59.3339 -59.3339 -59.3339 -32.2486 -32.2486 -32.2486 -32.2486 -23.6346 -23.6346 -23.6346 -23.6346 -23.5536 -23.5536 -23.5536 -23.5536 -19.2157 -19.2157 -19.2157 -19.2157 -5.8761 -5.8761 -5.8761 -5.8761 -4.4789 -4.4789 -4.4789 -4.4789 -3.9458 -3.9458 -3.9458 -3.9458 -3.7191 -3.7191 -3.7191 -3.7191 -3.4354 -3.4354 -3.4354 -3.4354 -3.3477 -3.3477 -3.3477 -3.3477 4.0127 4.0127 4.0127 4.0127 4.5540 4.5540 4.5540 4.5540 4.8659 4.8659 4.8659 4.8659 5.3204 5.3204 5.3204 5.3204 5.5860 5.5860 5.5860 5.5860 5.6276 5.6276 5.6276 5.6276 7.4318 7.4318 7.4318 7.4318 7.6852 7.6852 7.6852 7.6852 8.2548 8.2548 8.2548 8.2548 9.8310 9.8310 9.8310 9.8310 10.1706 10.1706 10.1706 10.1706 10.4030 10.4030 10.4030 10.4030 11.8677 11.8677 11.8678 11.8678 12.0831 12.0831 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 0.1433 0.1433 0.1433 0.1433 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 ( 8754 PWs) bands (ev): -59.3473 -59.3473 -59.3205 -59.3205 -32.2873 -32.2873 -32.2114 -32.2114 -23.7558 -23.7558 -23.6832 -23.6832 -23.5855 -23.5855 -23.3373 -23.3373 -19.2173 -19.2173 -19.2146 -19.2146 -5.9045 -5.9045 -5.8740 -5.8740 -4.9177 -4.9177 -4.2362 -4.2362 -3.9974 -3.9974 -3.8815 -3.8815 -3.7923 -3.7923 -3.5771 -3.5771 -3.4857 -3.4857 -3.4756 -3.4756 -3.2312 -3.2312 -3.0835 -3.0835 3.4027 3.4027 3.5194 3.5194 4.1905 4.1905 4.6223 4.6223 5.1253 5.1253 5.2185 5.2185 5.5238 5.5238 5.5841 5.5841 5.6811 5.6811 5.7390 5.7390 6.0963 6.0963 6.1028 6.1028 6.3374 6.3374 6.5303 6.5303 6.8077 6.8077 7.9455 7.9455 8.0235 8.0235 8.1185 8.1185 8.4369 8.4369 10.0234 10.0234 10.2252 10.2252 10.2808 10.2808 11.1349 11.1349 11.6053 11.6053 12.0965 12.0965 12.2461 12.2462 12.3803 12.3805 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 0.0000 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 0.2947 ( 8788 PWs) bands (ev): -59.3434 -59.3434 -59.3244 -59.3244 -32.2759 -32.2759 -32.2222 -32.2222 -23.6980 -23.6980 -23.6691 -23.6691 -23.6000 -23.6000 -23.4023 -23.4023 -19.2167 -19.2167 -19.2148 -19.2148 -5.8985 -5.8985 -5.8795 -5.8795 -4.7816 -4.7816 -4.2645 -4.2645 -4.1287 -4.1287 -3.8807 -3.8807 -3.7557 -3.7557 -3.5726 -3.5726 -3.4902 -3.4902 -3.4015 -3.4015 -3.2930 -3.2930 -3.1488 -3.1488 3.6542 3.6542 3.9893 3.9893 4.4262 4.4262 4.7546 4.7546 4.7963 4.7963 4.8599 4.8599 5.1629 5.1629 5.2795 5.2795 5.3381 5.3381 6.0294 6.0294 6.1436 6.1436 6.2579 6.2579 6.8133 6.8133 6.8793 6.8793 6.9331 6.9331 7.1621 7.1621 7.7129 7.7129 8.2199 8.2199 9.2894 9.2894 10.0052 10.0052 10.1789 10.1789 10.2889 10.2889 10.9580 10.9580 11.2735 11.2735 11.7840 11.7840 12.1254 12.1255 12.1914 12.1914 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 0.0000 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 = 0.0000-0.5774-0.5894 ( 8808 PWs) bands (ev): -59.3339 -59.3339 -59.3339 -59.3339 -32.2487 -32.2487 -32.2487 -32.2487 -23.6347 -23.6347 -23.6347 -23.6347 -23.5538 -23.5538 -23.5538 -23.5538 -19.2156 -19.2156 -19.2156 -19.2156 -5.8904 -5.8904 -5.8904 -5.8904 -4.4694 -4.4694 -4.4694 -4.4694 -4.0375 -4.0375 -4.0375 -4.0375 -3.7616 -3.7616 -3.7616 -3.7616 -3.3629 -3.3629 -3.3629 -3.3629 -3.2421 -3.2421 -3.2421 -3.2421 4.1862 4.1862 4.1862 4.1862 4.5690 4.5690 4.5690 4.5690 4.9628 4.9628 4.9628 4.9628 5.1446 5.1446 5.1446 5.1446 5.5893 5.5893 5.5893 5.5893 5.6771 5.6771 5.6771 5.6771 6.9527 6.9527 6.9527 6.9527 7.1523 7.1523 7.1523 7.1523 8.1788 8.1788 8.1788 8.1788 9.7891 9.7891 9.7891 9.7891 10.4025 10.4025 10.4025 10.4025 10.7432 10.7432 10.7432 10.7432 11.6741 11.6741 11.6741 11.6741 12.2448 12.2448 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 0.7842 0.7842 0.7842 0.7842 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 = 0.2500 0.4330-0.0000 ( 8764 PWs) bands (ev): -59.3473 -59.3473 -59.3204 -59.3204 -32.2873 -32.2873 -32.2115 -32.2115 -23.7558 -23.7558 -23.6832 -23.6832 -23.5855 -23.5855 -23.3373 -23.3373 -19.2173 -19.2173 -19.2145 -19.2145 -5.9067 -5.9067 -5.8707 -5.8707 -4.9166 -4.9166 -4.2715 -4.2715 -4.0226 -4.0226 -3.8180 -3.8180 -3.6961 -3.6961 -3.6876 -3.6876 -3.5441 -3.5441 -3.3545 -3.3545 -3.1992 -3.1992 -3.1718 -3.1718 3.5190 3.5190 3.5590 3.5590 4.0061 4.0061 4.4656 4.4656 5.1502 5.1502 5.3374 5.3374 5.4898 5.4898 5.6018 5.6018 5.6616 5.6616 5.7698 5.7698 6.0666 6.0666 6.2243 6.2243 6.5527 6.5527 6.6207 6.6207 6.7221 6.7221 7.4365 7.4365 7.9955 7.9955 8.2980 8.2980 8.3932 8.3932 10.1624 10.1624 10.2322 10.2322 10.3712 10.3712 10.8673 10.8673 11.3345 11.3345 12.0565 12.0565 12.2316 12.2316 12.5142 12.5143 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 0.0000 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 = 0.2500 0.4330 0.2947 ( 8776 PWs) bands (ev): -59.3434 -59.3434 -59.3244 -59.3244 -32.2759 -32.2759 -32.2222 -32.2222 -23.6980 -23.6980 -23.6690 -23.6690 -23.6000 -23.6000 -23.4023 -23.4023 -19.2167 -19.2167 -19.2148 -19.2148 -5.8984 -5.8984 -5.8785 -5.8785 -4.7811 -4.7811 -4.3011 -4.3011 -4.1168 -4.1168 -3.8843 -3.8843 -3.6988 -3.6988 -3.5772 -3.5772 -3.4949 -3.4949 -3.3643 -3.3643 -3.3076 -3.3076 -3.1947 -3.1947 3.8306 3.8306 3.9550 3.9550 4.2229 4.2229 4.6281 4.6281 4.8025 4.8025 4.8595 4.8595 5.2339 5.2339 5.2577 5.2577 5.6303 5.6303 5.7264 5.7264 6.2860 6.2860 6.4627 6.4627 6.5629 6.5629 6.8816 6.8816 7.0189 7.0189 7.3719 7.3719 7.6930 7.6930 7.7896 7.7896 9.4578 9.4578 10.0608 10.0608 10.2400 10.2400 10.2981 10.2981 10.7680 10.7680 11.4898 11.4898 11.6555 11.6555 12.0970 12.0970 12.2908 12.2908 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 0.0000 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 = 0.2500 0.4330-0.5894 ( 8806 PWs) bands (ev): -59.3339 -59.3339 -59.3339 -59.3339 -32.2487 -32.2487 -32.2487 -32.2487 -23.6347 -23.6347 -23.6347 -23.6347 -23.5538 -23.5538 -23.5538 -23.5538 -19.2156 -19.2156 -19.2156 -19.2156 -5.8925 -5.8925 -5.8871 -5.8871 -4.4843 -4.4843 -4.4466 -4.4466 -4.1454 -4.1454 -4.0208 -4.0208 -3.6998 -3.6998 -3.6189 -3.6189 -3.4648 -3.4648 -3.3913 -3.3913 -3.2769 -3.2769 -3.2014 -3.2014 4.3358 4.3358 4.3448 4.3448 4.4198 4.4198 4.4319 4.4319 4.9303 4.9303 4.9439 4.9439 5.0415 5.0415 5.0727 5.0727 5.6461 5.6461 5.6529 5.6530 5.6994 5.6994 5.7203 5.7203 6.9458 6.9458 6.9693 6.9693 7.3245 7.3245 7.4421 7.4421 7.8094 7.8094 7.8735 7.8735 9.7996 9.7996 10.0746 10.0746 10.2979 10.2979 10.3960 10.3960 10.6300 10.6300 10.7394 10.7394 11.8271 11.8271 11.9398 11.9399 12.4579 12.4580 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 0.6260 0.6260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8066 ev ! total energy = -532.63577344 Ry Harris-Foulkes estimate = -532.63577344 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -157.64796844 Ry hartree contribution = 109.79525260 Ry xc contribution = -161.49232851 Ry ewald contribution = -323.29028675 Ry smearing contrib. (-TS) = -0.00044234 Ry convergence has been achieved in 9 iterations Writing output data file BaTaSe3.save init_run : 2.11s CPU 2.24s WALL ( 1 calls) electrons : 63.98s CPU 64.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.68s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 55.77s CPU 56.29s WALL ( 10 calls) sum_band : 7.24s CPU 7.33s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.07s WALL ( 10 calls) newd : 0.88s CPU 0.91s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 252 calls) cegterg : 54.93s CPU 55.38s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.67s WALL ( 120 calls) addusdens : 0.55s CPU 0.55s WALL ( 10 calls) Called by *egterg: h_psi : 32.19s CPU 32.65s WALL ( 606 calls) s_psi : 1.33s CPU 1.32s WALL ( 606 calls) g_psi : 0.02s CPU 0.03s WALL ( 474 calls) cdiaghg : 17.77s CPU 17.83s WALL ( 582 calls) cegterg:over : 2.12s CPU 2.08s WALL ( 474 calls) cegterg:upda : 1.24s CPU 1.18s WALL ( 474 calls) cegterg:last : 0.44s CPU 0.44s WALL ( 120 calls) cdiaghg:chol : 0.68s CPU 0.69s WALL ( 582 calls) cdiaghg:inve : 0.46s CPU 0.52s WALL ( 582 calls) cdiaghg:para : 1.35s CPU 1.20s WALL ( 1164 calls) Called by h_psi: h_psi:vloc : 29.04s CPU 29.42s WALL ( 606 calls) h_psi:vnl : 3.10s CPU 3.17s WALL ( 606 calls) add_vuspsi : 1.45s CPU 1.50s WALL ( 606 calls) General routines calbec : 2.20s CPU 2.23s WALL ( 726 calls) fft : 0.16s CPU 0.17s WALL ( 304 calls) ffts : 0.05s CPU 0.03s WALL ( 80 calls) fftw : 33.24s CPU 33.79s WALL ( 153416 calls) interpolate : 0.07s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 24.49s CPU 24.88s WALL ( 153800 calls) PWSCF : 1m11.88s CPU 1m15.83s WALL This run was terminated on: 23:49:48 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=