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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 32 9 6462 1037 153 Max 109 33 10 6469 1059 157 Sum 7789 2335 649 465389 75367 11101 bravais-lattice index = 14 lattice parameter (alat) = 13.2262 a.u. unit-cell volume = 1678.2334 (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 = 48.0000 Ry charge density cutoff = 646.0000 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)= 13.226192 celldm(2)= 1.000000 celldm(3)= 0.837563 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 0.837563 ) 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 1.193941 ) 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 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 1.00) V 13.00 50.94150 V( 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 ) ( -0.4187813 ) 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 ) ( 0.4187813 ) 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 ) ( -0.4187813 ) 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 ) ( -0.4187813 ) 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 ) ( 0.4187813 ) 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 ) ( 0.4187813 ) 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 ) ( 0.4187813 ) 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 ) ( -0.4187813 ) 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 ) ( 0.4187813 ) 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 ) ( 0.4187813 ) 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 ) ( -0.4187813 ) 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 ) ( -0.4187813 ) 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 0.2984852), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5969704), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2984852), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5969704), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2984852), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5969704), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2984852), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5969704), 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: 465389 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 75367 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 276, 98) NL pseudopotentials 0.47 Mb ( 138, 222) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6464) G-vector shells 0.02 Mb ( 3163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 276, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.66 Mb ( 222, 2, 98) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 81.96366, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 2.4 total cpu time spent up to now is 30.2 secs total energy = -542.25443590 Ry Harris-Foulkes estimate = -542.53668506 Ry estimated scf accuracy < 0.40542222 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.0 total cpu time spent up to now is 45.9 secs total energy = -540.87345532 Ry Harris-Foulkes estimate = -543.72613856 Ry estimated scf accuracy < 26.14482008 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.9 total cpu time spent up to now is 61.7 secs total energy = -542.41397493 Ry Harris-Foulkes estimate = -542.56451455 Ry estimated scf accuracy < 0.92807604 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 2.8 total cpu time spent up to now is 72.9 secs total energy = -542.46556027 Ry Harris-Foulkes estimate = -542.47356532 Ry estimated scf accuracy < 0.09358285 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 3.2 total cpu time spent up to now is 83.2 secs total energy = -542.46301342 Ry Harris-Foulkes estimate = -542.46791772 Ry estimated scf accuracy < 0.04066522 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 3.3 total cpu time spent up to now is 93.7 secs total energy = -542.46594536 Ry Harris-Foulkes estimate = -542.46596075 Ry estimated scf accuracy < 0.00008621 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 5.2 total cpu time spent up to now is 112.6 secs total energy = -542.46612141 Ry Harris-Foulkes estimate = -542.46614251 Ry estimated scf accuracy < 0.00004687 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 125.6 secs total energy = -542.46612982 Ry Harris-Foulkes estimate = -542.46612908 Ry estimated scf accuracy < 0.00000540 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 137.8 secs total energy = -542.46612817 Ry Harris-Foulkes estimate = -542.46613059 Ry estimated scf accuracy < 0.00000613 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-09, avg # of iterations = 1.9 total cpu time spent up to now is 148.3 secs total energy = -542.46612833 Ry Harris-Foulkes estimate = -542.46612857 Ry estimated scf accuracy < 0.00000053 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 3.1 total cpu time spent up to now is 162.2 secs total energy = -542.46612841 Ry Harris-Foulkes estimate = -542.46612843 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-11, avg # of iterations = 2.4 total cpu time spent up to now is 174.0 secs total energy = -542.46612841 Ry Harris-Foulkes estimate = -542.46612842 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 3.2 total cpu time spent up to now is 186.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9403 PWs) bands (ev): -56.4687 -56.4687 -56.4483 -56.4483 -30.8618 -30.8618 -30.8225 -30.8225 -30.0491 -30.0491 -30.0436 -30.0436 -30.0224 -30.0224 -29.9016 -29.9016 -19.2613 -19.2613 -19.2488 -19.2488 -5.9531 -5.9531 -5.8899 -5.8899 -5.1347 -5.1347 -4.1745 -4.1745 -4.1268 -4.1268 -4.0383 -4.0383 -4.0328 -4.0328 -3.9531 -3.9531 -3.6378 -3.6378 -3.4931 -3.4931 -3.4683 -3.4683 -3.3716 -3.3716 2.9168 2.9168 3.7719 3.7719 4.2101 4.2101 4.5621 4.5621 4.6147 4.6147 5.3546 5.3546 5.4025 5.4025 5.6903 5.6903 5.6914 5.6914 5.7191 5.7191 5.8002 5.8002 6.3655 6.3655 6.5112 6.5112 7.2567 7.2567 7.2949 7.2949 7.9006 7.9006 8.3819 8.3819 8.5221 8.5221 8.6635 8.6635 8.6651 8.6651 8.6976 8.6976 8.7252 8.7252 8.7324 8.7324 9.6546 9.6546 9.6763 9.6763 9.9576 9.9576 11.5414 11.5414 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 0.8552 0.8552 0.8398 0.8398 0.3252 0.3252 0.0596 0.0596 0.0359 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2985 ( 9462 PWs) bands (ev): -56.4657 -56.4657 -56.4513 -56.4513 -30.8545 -30.8545 -30.8268 -30.8268 -30.0452 -30.0452 -30.0263 -30.0263 -30.0246 -30.0246 -29.9242 -29.9242 -19.2591 -19.2591 -19.2503 -19.2503 -5.9604 -5.9604 -5.9284 -5.9284 -5.0210 -5.0210 -4.4154 -4.4154 -4.0776 -4.0776 -4.0473 -4.0473 -3.9232 -3.9232 -3.7125 -3.7125 -3.6547 -3.6547 -3.5829 -3.5829 -3.5183 -3.5183 -3.4952 -3.4952 3.1679 3.1679 3.6239 3.6239 4.5452 4.5452 4.5630 4.5630 4.6634 4.6634 4.9990 4.9990 5.0451 5.0451 5.4778 5.4778 5.4922 5.4922 6.0706 6.0706 6.1485 6.1485 6.6035 6.6035 6.9392 6.9392 7.0793 7.0793 7.4665 7.4665 7.9678 7.9678 8.2417 8.2417 8.4573 8.4573 8.4679 8.4679 8.7111 8.7111 8.7146 8.7146 8.7785 8.7785 8.7814 8.7814 9.5549 9.5549 10.2402 10.2402 10.2517 10.2517 11.3796 11.3798 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 0.1515 0.1515 0.1215 0.1215 0.0013 0.0013 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5970 ( 9468 PWs) bands (ev): -56.4585 -56.4585 -56.4585 -56.4585 -30.8392 -30.8392 -30.8392 -30.8392 -30.0358 -30.0358 -30.0358 -30.0358 -29.9762 -29.9762 -29.9762 -29.9762 -19.2543 -19.2543 -19.2543 -19.2543 -5.9651 -5.9651 -5.9651 -5.9651 -4.7626 -4.7626 -4.7626 -4.7626 -3.9029 -3.9029 -3.9029 -3.9029 -3.7216 -3.7216 -3.7216 -3.7216 -3.7169 -3.7169 -3.7169 -3.7169 -3.6333 -3.6333 -3.6333 -3.6333 3.5878 3.5878 3.5878 3.5878 4.6346 4.6346 4.6346 4.6346 4.6390 4.6390 4.6390 4.6390 5.3282 5.3282 5.3282 5.3282 5.7913 5.7913 5.7913 5.7913 5.8227 5.8227 5.8227 5.8227 7.8539 7.8539 7.8539 7.8539 8.0201 8.0201 8.0201 8.0201 8.1197 8.1197 8.1197 8.1197 8.6876 8.6876 8.6876 8.6876 8.7708 8.7708 8.7708 8.7708 8.7819 8.7819 8.7819 8.7819 10.9519 10.9519 10.9520 10.9521 10.9918 10.9918 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 0.5013 0.5013 0.5013 0.5013 0.0022 0.0022 0.0022 0.0022 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9423 PWs) bands (ev): -56.4687 -56.4687 -56.4483 -56.4483 -30.8618 -30.8618 -30.8225 -30.8225 -30.0491 -30.0491 -30.0436 -30.0436 -30.0224 -30.0224 -29.9016 -29.9016 -19.2596 -19.2596 -19.2503 -19.2503 -5.9708 -5.9708 -5.9464 -5.9464 -5.0718 -5.0718 -4.4089 -4.4089 -4.2594 -4.2594 -3.9568 -3.9568 -3.8859 -3.8859 -3.7675 -3.7675 -3.6331 -3.6331 -3.5931 -3.5931 -3.4023 -3.4023 -3.3079 -3.3079 3.2987 3.2987 3.7365 3.7365 4.1465 4.1465 4.6966 4.6966 4.7403 4.7403 5.2135 5.2135 5.2878 5.2878 5.3917 5.3917 5.7720 5.7720 5.7969 5.7969 5.8492 5.8492 6.2663 6.2663 6.3870 6.3870 6.6541 6.6541 6.9225 6.9225 7.7138 7.7138 8.0248 8.0248 8.1919 8.1919 8.2904 8.2904 8.7319 8.7319 8.7388 8.7388 8.7825 8.7825 9.2167 9.2167 9.8486 9.8486 9.8868 9.8868 9.9872 9.9872 10.9094 10.9094 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 0.0374 0.0374 0.0229 0.0229 0.0009 0.0009 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 0.2985 ( 9416 PWs) bands (ev): -56.4657 -56.4657 -56.4513 -56.4513 -30.8545 -30.8545 -30.8268 -30.8268 -30.0452 -30.0452 -30.0263 -30.0263 -30.0246 -30.0246 -29.9242 -29.9242 -19.2579 -19.2579 -19.2513 -19.2513 -5.9791 -5.9791 -5.9649 -5.9649 -4.9740 -4.9740 -4.4888 -4.4888 -4.2702 -4.2702 -4.0388 -4.0388 -3.8171 -3.8171 -3.7426 -3.7426 -3.6338 -3.6338 -3.5643 -3.5643 -3.4285 -3.4285 -3.3537 -3.3537 3.4958 3.4958 3.7901 3.7901 4.4054 4.4054 4.6514 4.6514 4.6726 4.6726 4.8351 4.8351 5.1267 5.1267 5.4651 5.4651 5.4933 5.4933 5.8065 5.8065 6.0924 6.0924 6.5952 6.5952 6.7402 6.7402 6.8023 6.8023 6.9439 6.9439 7.4672 7.4672 7.8733 7.8733 8.1969 8.1969 8.3958 8.3958 8.7141 8.7141 8.8139 8.8139 8.8464 8.8464 9.2006 9.2006 9.6223 9.6223 10.0541 10.0541 10.3820 10.3820 10.8517 10.8517 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 0.1252 0.1252 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5970 ( 9436 PWs) bands (ev): -56.4585 -56.4585 -56.4585 -56.4585 -30.8392 -30.8392 -30.8392 -30.8392 -30.0358 -30.0358 -30.0358 -30.0358 -29.9762 -29.9762 -29.9762 -29.9762 -19.2542 -19.2542 -19.2542 -19.2542 -5.9862 -5.9862 -5.9862 -5.9862 -4.7376 -4.7376 -4.7376 -4.7376 -4.1124 -4.1124 -4.1124 -4.1124 -3.8603 -3.8603 -3.8603 -3.8603 -3.5641 -3.5641 -3.5641 -3.5641 -3.3934 -3.3934 -3.3934 -3.3934 3.8634 3.8634 3.8634 3.8634 4.3878 4.3878 4.3878 4.3878 4.7503 4.7503 4.7503 4.7503 5.4118 5.4118 5.4118 5.4118 5.7198 5.7198 5.7198 5.7198 5.7824 5.7824 5.7824 5.7824 7.1954 7.1954 7.1954 7.1954 7.4386 7.4386 7.4386 7.4386 7.9945 7.9945 7.9945 7.9945 8.6627 8.6627 8.6627 8.6627 8.9482 8.9482 8.9482 8.9482 9.0253 9.0253 9.0253 9.0253 10.5275 10.5275 10.5275 10.5275 10.9234 10.9234 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 0.8629 0.8629 0.8629 0.8629 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 ( 9436 PWs) bands (ev): -56.4687 -56.4687 -56.4483 -56.4483 -30.8618 -30.8618 -30.8225 -30.8225 -30.0491 -30.0491 -30.0436 -30.0436 -30.0224 -30.0224 -29.9016 -29.9016 -19.2569 -19.2569 -19.2528 -19.2528 -6.0067 -6.0067 -5.9772 -5.9772 -5.0042 -5.0042 -4.5599 -4.5599 -4.2901 -4.2901 -3.9487 -3.9487 -3.8621 -3.8621 -3.7183 -3.7183 -3.5413 -3.5413 -3.5090 -3.5090 -3.4779 -3.4779 -3.2341 -3.2341 3.6203 3.6203 3.6985 3.6985 4.6066 4.6066 4.6305 4.6305 4.9599 4.9599 4.9751 4.9751 5.1971 5.1971 5.2218 5.2218 5.6814 5.6814 5.8398 5.8398 5.8861 5.8861 5.9862 5.9862 6.0287 6.0287 6.2299 6.2299 6.6649 6.6649 7.6216 7.6216 7.7259 7.7259 7.9174 7.9174 8.2955 8.2955 8.7407 8.7407 8.7440 8.7440 8.8104 8.8104 9.4018 9.4018 9.8887 9.8887 10.1523 10.1523 10.2089 10.2089 10.4601 10.4601 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 0.0198 0.0198 0.0156 0.0156 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2985 ( 9424 PWs) bands (ev): -56.4657 -56.4657 -56.4513 -56.4513 -30.8545 -30.8545 -30.8268 -30.8268 -30.0452 -30.0452 -30.0263 -30.0263 -30.0246 -30.0246 -29.9242 -29.9242 -19.2559 -19.2559 -19.2530 -19.2530 -6.0083 -6.0083 -5.9871 -5.9871 -4.9224 -4.9224 -4.5644 -4.5644 -4.3681 -4.3681 -4.0480 -4.0480 -3.8196 -3.8196 -3.7948 -3.7948 -3.5504 -3.5504 -3.4641 -3.4641 -3.3885 -3.3885 -3.2555 -3.2555 3.6824 3.6824 4.1084 4.1084 4.5468 4.5468 4.5915 4.5915 4.7819 4.7819 4.8888 4.8888 5.1140 5.1140 5.3205 5.3205 5.4324 5.4324 5.7218 5.7218 5.8276 5.8276 5.9490 5.9490 6.6128 6.6128 6.7287 6.7287 6.8610 6.8610 7.0095 7.0095 7.4529 7.4529 8.1023 8.1023 8.5510 8.5510 8.7070 8.7070 8.8458 8.8458 8.9334 8.9334 9.3530 9.3530 9.6361 9.6361 9.8192 9.8192 10.5657 10.5657 10.5860 10.5860 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 0.1951 0.1951 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 = 0.0000-0.5774-0.5970 ( 9396 PWs) bands (ev): -56.4585 -56.4585 -56.4585 -56.4585 -30.8392 -30.8392 -30.8392 -30.8392 -30.0358 -30.0358 -30.0358 -30.0358 -29.9762 -29.9762 -29.9762 -29.9762 -19.2541 -19.2541 -19.2541 -19.2541 -6.0061 -6.0061 -6.0061 -6.0061 -4.7078 -4.7078 -4.7078 -4.7078 -4.2518 -4.2518 -4.2518 -4.2518 -3.9049 -3.9049 -3.9049 -3.9049 -3.4727 -3.4727 -3.4727 -3.4727 -3.2603 -3.2603 -3.2603 -3.2603 3.9546 3.9546 3.9546 3.9546 4.5920 4.5920 4.5920 4.5920 4.9174 4.9174 4.9174 4.9174 5.2103 5.2103 5.2103 5.2103 5.6562 5.6562 5.6562 5.6562 5.7565 5.7565 5.7565 5.7565 6.7175 6.7175 6.7175 6.7175 6.8687 6.8687 6.8687 6.8687 7.9307 7.9307 7.9307 7.9307 8.6258 8.6258 8.6258 8.6258 9.0844 9.0844 9.0844 9.0844 9.2753 9.2753 9.2753 9.2753 10.0043 10.0043 10.0043 10.0043 10.8962 10.8962 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 0.9895 0.9895 0.9895 0.9895 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 ( 9431 PWs) bands (ev): -56.4687 -56.4687 -56.4483 -56.4483 -30.8618 -30.8618 -30.8225 -30.8225 -30.0491 -30.0491 -30.0436 -30.0436 -30.0224 -30.0224 -29.9016 -29.9016 -19.2569 -19.2569 -19.2528 -19.2528 -6.0091 -6.0091 -5.9728 -5.9728 -5.0049 -5.0049 -4.5762 -4.5762 -4.3187 -4.3187 -3.9259 -3.9259 -3.7663 -3.7663 -3.6887 -3.6887 -3.6608 -3.6608 -3.5028 -3.5028 -3.3962 -3.3962 -3.3105 -3.3105 3.6960 3.6960 3.8358 3.8358 4.1447 4.1447 4.7684 4.7684 4.9019 4.9019 5.0244 5.0244 5.2048 5.2048 5.2425 5.2425 5.7020 5.7020 5.8632 5.8632 5.8758 5.8758 5.8777 5.8777 6.3278 6.3278 6.4415 6.4415 6.5766 6.5766 7.2620 7.2620 7.7371 7.7371 7.8538 7.8538 8.2526 8.2526 8.7423 8.7423 8.7475 8.7475 9.0137 9.0137 9.2578 9.2578 9.8895 9.8895 10.1301 10.1301 10.1738 10.1738 10.8095 10.8095 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 0.0177 0.0177 0.0122 0.0122 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 0.2985 ( 9421 PWs) bands (ev): -56.4657 -56.4657 -56.4513 -56.4513 -30.8545 -30.8545 -30.8268 -30.8268 -30.0452 -30.0452 -30.0263 -30.0263 -30.0246 -30.0246 -29.9242 -29.9242 -19.2559 -19.2559 -19.2530 -19.2530 -6.0055 -6.0055 -5.9878 -5.9878 -4.9272 -4.9272 -4.5706 -4.5706 -4.3993 -4.3993 -4.0237 -4.0237 -3.8160 -3.8160 -3.7012 -3.7012 -3.5732 -3.5732 -3.4618 -3.4618 -3.4249 -3.4249 -3.2836 -3.2836 3.9598 3.9598 4.0116 4.0116 4.2688 4.2688 4.6209 4.6209 4.6943 4.6943 4.8058 4.8058 5.2304 5.2304 5.3426 5.3426 5.4639 5.4639 5.5711 5.5711 6.0756 6.0756 6.2446 6.2446 6.3285 6.3285 6.6490 6.6490 6.9365 6.9365 7.2369 7.2369 7.4434 7.4434 7.6102 7.6102 8.7235 8.7235 8.7540 8.7540 8.8098 8.8098 9.0027 9.0027 9.2309 9.2309 9.6916 9.6916 9.9783 9.9783 10.2162 10.2162 10.8467 10.8467 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 0.0673 0.0673 0.0076 0.0076 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5970 ( 9414 PWs) bands (ev): -56.4585 -56.4585 -56.4585 -56.4585 -30.8392 -30.8392 -30.8392 -30.8392 -30.0358 -30.0358 -30.0358 -30.0358 -29.9762 -29.9762 -29.9762 -29.9762 -19.2541 -19.2541 -19.2541 -19.2541 -6.0050 -6.0050 -6.0048 -6.0048 -4.7491 -4.7491 -4.6610 -4.6610 -4.3926 -4.3926 -4.1816 -4.1816 -3.8405 -3.8405 -3.7642 -3.7642 -3.6192 -3.6192 -3.4523 -3.4523 -3.3296 -3.3296 -3.2111 -3.2111 4.2023 4.2023 4.2116 4.2116 4.2678 4.2678 4.2792 4.2792 4.8638 4.8638 4.9052 4.9052 5.1314 5.1314 5.1942 5.1942 5.7198 5.7198 5.7229 5.7229 5.8502 5.8502 5.8942 5.8942 6.6692 6.6692 6.6994 6.6994 7.0368 7.0368 7.1295 7.1295 7.5677 7.5677 7.6213 7.6213 8.6743 8.6743 8.7223 8.7223 9.0647 9.0647 9.0680 9.0680 9.2249 9.2249 9.2472 9.2472 10.2856 10.2856 10.2976 10.2976 10.6400 10.6400 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 0.7279 0.7279 0.0730 0.0730 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 8.6877 ev ! total energy = -542.46612842 Ry Harris-Foulkes estimate = -542.46612842 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -241.31934748 Ry hartree contribution = 151.89848785 Ry xc contribution = -120.10015427 Ry ewald contribution = -332.94419934 Ry smearing contrib. (-TS) = -0.00091518 Ry convergence has been achieved in 13 iterations Writing output data file BaVSe3.save init_run : 4.92s CPU 5.18s WALL ( 1 calls) electrons : 173.91s CPU 177.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.28s CPU 3.33s WALL ( 1 calls) potinit : 0.18s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 146.73s CPU 147.57s WALL ( 14 calls) sum_band : 23.56s CPU 25.15s WALL ( 14 calls) v_of_rho : 0.45s CPU 0.45s WALL ( 14 calls) v_h : 0.04s CPU 0.04s WALL ( 14 calls) v_xc : 0.40s CPU 0.41s WALL ( 14 calls) newd : 2.69s CPU 4.34s WALL ( 14 calls) mix_rho : 0.31s CPU 0.32s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 348 calls) cegterg : 145.44s CPU 146.25s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.93s WALL ( 168 calls) addusdens : 1.99s CPU 3.46s WALL ( 14 calls) Called by *egterg: h_psi : 93.10s CPU 93.73s WALL ( 720 calls) s_psi : 1.84s CPU 1.81s WALL ( 720 calls) g_psi : 0.04s CPU 0.04s WALL ( 540 calls) cdiaghg : 43.26s CPU 43.31s WALL ( 696 calls) cegterg:over : 4.97s CPU 4.98s WALL ( 540 calls) cegterg:upda : 1.89s CPU 1.99s WALL ( 540 calls) cegterg:last : 0.87s CPU 0.87s WALL ( 168 calls) cdiaghg:chol : 1.48s CPU 1.43s WALL ( 696 calls) cdiaghg:inve : 1.01s CPU 1.07s WALL ( 696 calls) cdiaghg:para : 4.18s CPU 4.12s WALL ( 1392 calls) Called by h_psi: h_psi:vloc : 88.17s CPU 88.88s WALL ( 720 calls) h_psi:vnl : 4.84s CPU 4.77s WALL ( 720 calls) add_vuspsi : 2.04s CPU 2.02s WALL ( 720 calls) General routines calbec : 3.75s CPU 3.74s WALL ( 888 calls) fft : 1.58s CPU 1.56s WALL ( 428 calls) ffts : 0.11s CPU 0.14s WALL ( 112 calls) fftw : 103.17s CPU 103.87s WALL ( 205088 calls) interpolate : 0.55s CPU 0.54s WALL ( 112 calls) Parallel routines fft_scatter : 91.64s CPU 92.52s WALL ( 205628 calls) PWSCF : 3m 8.56s CPU 3m15.02s WALL This run was terminated on: 23:51:47 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=