Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 16 5 3451 548 87 Max 58 17 6 3458 569 95 Sum 2053 595 187 124279 20035 3297 bravais-lattice index = 14 lattice parameter (alat) = 6.7652 a.u. unit-cell volume = 447.6890 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 6.765219 celldm(2)= 1.000000 celldm(3)= 1.669553 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.669553 ) 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 0.598963 ) PseudoPot. # 1 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. # 2 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 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 ) ( -0.8347765 ) 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 ) ( 0.8347765 ) 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 ) ( -0.8347765 ) 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 ) ( -0.8347765 ) 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 ) ( 0.8347765 ) 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 ) ( 0.8347765 ) 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 ) ( 0.8347765 ) 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 ) ( -0.8347765 ) 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 ) ( 0.8347765 ) 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 ) ( 0.8347765 ) 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 ) ( -0.8347765 ) 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 ) ( -0.8347765 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1497407), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2994813), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1497407), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2994813), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1497407), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2994813), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1497407), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2994813), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1497407), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2994813), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1497407), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2994813), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1497407), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2994813), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1497407), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2994813), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1497407), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2994813), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1497407), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2994813), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 124279 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 20035 G-vectors FFT dimensions: ( 30, 30, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 170, 46) NL pseudopotentials 0.12 Mb ( 85, 96) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3453) G-vector shells 0.01 Mb ( 1652) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 170, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.13 Mb ( 96, 2, 46) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 37.99803, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 27.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 3.7 total cpu time spent up to now is 7.0 secs total energy = -332.82687765 Ry Harris-Foulkes estimate = -332.84530000 Ry estimated scf accuracy < 0.04301052 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.8 total cpu time spent up to now is 9.6 secs total energy = -332.82101777 Ry Harris-Foulkes estimate = -332.84759055 Ry estimated scf accuracy < 0.05634939 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.1 total cpu time spent up to now is 12.0 secs total energy = -332.83423678 Ry Harris-Foulkes estimate = -332.84011888 Ry estimated scf accuracy < 0.01699459 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 3.0 total cpu time spent up to now is 14.1 secs total energy = -332.83704475 Ry Harris-Foulkes estimate = -332.83709332 Ry estimated scf accuracy < 0.00018296 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-07, avg # of iterations = 4.8 total cpu time spent up to now is 17.1 secs total energy = -332.83718461 Ry Harris-Foulkes estimate = -332.83719560 Ry estimated scf accuracy < 0.00002915 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 3.4 total cpu time spent up to now is 19.5 secs total energy = -332.83719139 Ry Harris-Foulkes estimate = -332.83719247 Ry estimated scf accuracy < 0.00000257 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-09, avg # of iterations = 2.8 total cpu time spent up to now is 21.7 secs total energy = -332.83719176 Ry Harris-Foulkes estimate = -332.83719180 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 4.4 total cpu time spent up to now is 24.6 secs total energy = -332.83719181 Ry Harris-Foulkes estimate = -332.83719184 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 26.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2551 PWs) bands (ev): -51.5125 -51.5125 -51.4955 -51.4955 -25.9556 -25.9556 -25.9074 -25.9074 -25.1662 -25.1662 -25.1092 -25.1092 -25.0888 -25.0888 -25.0472 -25.0472 -2.8140 -2.8140 -1.2440 -1.2440 5.4168 5.4168 8.5979 8.5979 8.7647 8.7647 10.9610 10.9610 11.0177 11.0177 11.4829 11.4829 11.5964 11.5964 12.1030 12.1030 12.1041 12.1041 12.2340 12.2340 12.2703 12.2703 13.6288 13.6288 13.6524 13.6524 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1497 ( 2533 PWs) bands (ev): -51.5101 -51.5101 -51.4979 -51.4979 -25.9472 -25.9472 -25.9132 -25.9132 -25.1505 -25.1505 -25.1062 -25.1062 -25.0918 -25.0918 -25.0662 -25.0662 -2.6332 -2.6332 -1.5450 -1.5450 6.0611 6.0611 8.8103 8.8103 8.9787 8.9787 9.5582 9.5582 10.4076 10.4076 10.5956 10.5956 11.9142 11.9142 12.2570 12.2570 12.2583 12.2583 12.9376 12.9376 12.9508 12.9508 13.7879 13.7879 13.8804 13.8804 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2995 ( 2496 PWs) bands (ev): -51.5040 -51.5040 -51.5040 -51.5040 -25.9289 -25.9289 -25.9289 -25.9289 -25.1100 -25.1100 -25.1100 -25.1100 -25.0990 -25.0990 -25.0990 -25.0990 -2.1444 -2.1444 -2.1444 -2.1444 7.6459 7.6459 7.6459 7.6459 9.4328 9.4328 9.4328 9.4328 9.6064 9.6064 9.6064 9.6064 12.6499 12.6499 12.6499 12.6499 12.6525 12.6525 12.6525 12.6525 12.8488 12.8488 12.8488 12.8488 15.0044 15.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2529 PWs) bands (ev): -51.5121 -51.5121 -51.4950 -51.4950 -25.9570 -25.9570 -25.9101 -25.9101 -25.1667 -25.1667 -25.1137 -25.1137 -25.0925 -25.0925 -25.0479 -25.0479 -2.6452 -2.6452 -1.2072 -1.2072 5.6491 5.6491 8.3882 8.3882 8.7156 8.7156 9.8193 9.8193 10.3986 10.3986 10.7466 10.7466 11.1812 11.1812 12.3903 12.3903 12.5392 12.5392 12.8289 12.8289 12.9493 12.9493 13.6201 13.6201 13.8597 13.8597 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1497 ( 2529 PWs) bands (ev): -51.5096 -51.5096 -51.4975 -51.4975 -25.9488 -25.9488 -25.9157 -25.9157 -25.1510 -25.1510 -25.1107 -25.1107 -25.0956 -25.0956 -25.0669 -25.0669 -2.4757 -2.4757 -1.4752 -1.4752 6.1999 6.1999 8.6035 8.6035 8.9114 8.9114 9.0193 9.0193 9.9081 9.9081 10.2527 10.2527 11.8416 11.8416 12.3549 12.3549 12.7072 12.7072 12.8862 12.8862 13.0610 13.0610 13.7583 13.7583 13.9949 13.9949 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 0.9782 0.9782 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2995 ( 2510 PWs) bands (ev): -51.5035 -51.5035 -51.5035 -51.5035 -25.9310 -25.9310 -25.9310 -25.9310 -25.1109 -25.1109 -25.1109 -25.1109 -25.1028 -25.1028 -25.1028 -25.1028 -2.0214 -2.0214 -2.0214 -2.0214 7.5208 7.5208 7.5208 7.5208 9.1991 9.1991 9.1991 9.1991 9.4768 9.4768 9.4768 9.4768 12.4492 12.4492 12.4492 12.4492 12.6798 12.6798 12.6798 12.6798 13.1783 13.1783 13.1783 13.1783 14.6606 14.6606 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 0.0080 0.0080 0.0080 0.0080 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2523 PWs) bands (ev): -51.5109 -51.5109 -51.4939 -51.4939 -25.9605 -25.9605 -25.9167 -25.9167 -25.1679 -25.1679 -25.1249 -25.1249 -25.1013 -25.1013 -25.0494 -25.0494 -2.1868 -2.1868 -1.1212 -1.1212 6.2959 6.2959 7.6257 7.6257 8.1337 8.1337 8.6982 8.6982 9.4362 9.4362 10.0045 10.0045 11.1124 11.1124 12.7549 12.7549 12.9543 12.9543 13.0263 13.0263 13.4032 13.4032 13.5902 13.5902 14.6290 14.6290 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1497 ( 2526 PWs) bands (ev): -51.5084 -51.5084 -51.4964 -51.4964 -25.9528 -25.9528 -25.9219 -25.9219 -25.1524 -25.1524 -25.1217 -25.1217 -25.1045 -25.1045 -25.0680 -25.0680 -2.0518 -2.0518 -1.3036 -1.3036 6.4883 6.4883 7.6058 7.6058 8.1540 8.1540 8.8534 8.8534 9.3411 9.3411 9.7721 9.7721 11.4470 11.4470 12.6114 12.6114 12.6948 12.6948 13.1976 13.1976 13.3236 13.3236 14.1209 14.1209 14.1727 14.1727 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2995 ( 2530 PWs) bands (ev): -51.5024 -51.5024 -51.5024 -51.5024 -25.9361 -25.9361 -25.9361 -25.9361 -25.1177 -25.1177 -25.1177 -25.1177 -25.1072 -25.1072 -25.1072 -25.1072 -1.7007 -1.7007 -1.7007 -1.7007 6.9995 6.9995 6.9995 6.9995 8.8602 8.8602 8.8602 8.8602 9.2800 9.2800 9.2800 9.2800 12.0387 12.0387 12.0387 12.0387 12.8678 12.8678 12.8678 12.8678 13.6253 13.6253 13.6253 13.6253 14.5155 14.5155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2523 PWs) bands (ev): -51.5098 -51.5098 -51.4929 -51.4929 -25.9642 -25.9642 -25.9235 -25.9235 -25.1695 -25.1695 -25.1361 -25.1361 -25.1096 -25.1096 -25.0505 -25.0505 -1.6044 -1.6044 -1.0636 -1.0636 6.2510 6.2510 7.1832 7.1832 7.5086 7.5086 8.6019 8.6019 8.7169 8.7169 9.6339 9.6339 10.9178 10.9178 12.7956 12.7956 13.1178 13.1178 13.3892 13.3892 13.4656 13.4656 13.6494 13.6494 14.3504 14.3504 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 0.4090 0.4090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1497 ( 2521 PWs) bands (ev): -51.5073 -51.5073 -51.4954 -51.4954 -25.9569 -25.9569 -25.9282 -25.9282 -25.1545 -25.1545 -25.1328 -25.1328 -25.1126 -25.1126 -25.0688 -25.0688 -1.5266 -1.5266 -1.1438 -1.1438 6.1881 6.1881 6.7252 6.7252 8.0834 8.0834 8.7213 8.7213 8.8535 8.8535 9.4586 9.4586 11.1978 11.1978 12.4872 12.4872 13.1153 13.1153 13.4424 13.4424 13.5235 13.5235 13.9649 13.9649 14.0681 14.0681 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 0.4524 0.4524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2995 ( 2506 PWs) bands (ev): -51.5013 -51.5013 -51.5013 -51.5013 -25.9413 -25.9413 -25.9413 -25.9413 -25.1280 -25.1280 -25.1280 -25.1280 -25.1079 -25.1079 -25.1079 -25.1079 -1.3364 -1.3364 -1.3364 -1.3364 6.2992 6.2992 6.2992 6.2992 8.7000 8.7000 8.7000 8.7000 9.0914 9.0914 9.0914 9.0914 11.8488 11.8488 11.8488 11.8488 13.2586 13.2586 13.2586 13.2586 13.7060 13.7060 13.7060 13.7060 14.7814 14.7814 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 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 ( 2504 PWs) bands (ev): -51.5093 -51.5093 -51.4925 -51.4925 -25.9657 -25.9657 -25.9263 -25.9263 -25.1703 -25.1703 -25.1407 -25.1407 -25.1128 -25.1128 -25.0510 -25.0510 -1.1958 -1.1958 -1.1651 -1.1651 5.6580 5.6580 7.3030 7.3030 7.9488 7.9488 8.1196 8.1196 8.5647 8.5647 9.5479 9.5479 10.7942 10.7942 12.6385 12.6385 13.2162 13.2162 13.4181 13.4181 13.5317 13.5317 13.7632 13.7632 14.1390 14.1390 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1497 ( 2502 PWs) bands (ev): -51.5068 -51.5068 -51.4949 -51.4949 -25.9586 -25.9586 -25.9308 -25.9308 -25.1557 -25.1557 -25.1374 -25.1374 -25.1156 -25.1156 -25.0691 -25.0691 -1.1852 -1.1852 -1.1637 -1.1637 5.7058 5.7058 6.6231 6.6231 8.3154 8.3154 8.4898 8.4898 8.7069 8.7069 9.3702 9.3702 11.1075 11.1075 12.4644 12.4644 13.4553 13.4553 13.4963 13.4963 13.5923 13.5923 13.7887 13.7887 13.9982 13.9982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2995 ( 2492 PWs) bands (ev): -51.5009 -51.5009 -51.5009 -51.5009 -25.9435 -25.9435 -25.9435 -25.9435 -25.1324 -25.1324 -25.1324 -25.1324 -25.1081 -25.1081 -25.1081 -25.1081 -1.1684 -1.1684 -1.1684 -1.1684 5.9830 5.9830 5.9830 5.9830 8.6374 8.6374 8.6374 8.6374 9.0136 9.0136 9.0136 9.0136 11.8494 11.8494 11.8494 11.8494 13.5494 13.5494 13.5494 13.5494 13.7523 13.7523 13.7523 13.7523 14.5256 14.5256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2527 PWs) bands (ev): -51.5112 -51.5112 -51.4942 -51.4942 -25.9595 -25.9595 -25.9148 -25.9148 -25.1674 -25.1674 -25.1216 -25.1216 -25.0989 -25.0989 -25.0490 -25.0490 -2.3308 -2.3308 -1.1449 -1.1449 6.0896 6.0896 8.0078 8.0078 8.4604 8.4604 8.7523 8.7523 9.6464 9.6464 9.8615 9.8615 11.3249 11.3249 12.6554 12.6554 13.0423 13.0423 13.0850 13.0850 13.1645 13.1645 13.5653 13.5653 14.6001 14.6001 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 0.9944 0.9944 0.8849 0.8849 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1497 ( 2525 PWs) bands (ev): -51.5088 -51.5088 -51.4967 -51.4967 -25.9516 -25.9516 -25.9201 -25.9201 -25.1519 -25.1519 -25.1184 -25.1184 -25.1021 -25.1021 -25.0678 -25.0678 -2.1842 -2.1842 -1.3538 -1.3538 6.4252 6.4252 8.0729 8.0729 8.2898 8.2898 8.8268 8.8268 9.4846 9.4846 9.6901 9.6901 11.8023 11.8023 12.3373 12.3373 12.7625 12.7625 13.0619 13.0619 13.3451 13.3451 14.0663 14.0663 14.1104 14.1104 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 0.9767 0.9767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2995 ( 2524 PWs) bands (ev): -51.5028 -51.5028 -51.5028 -51.5028 -25.9346 -25.9346 -25.9345 -25.9345 -25.1148 -25.1148 -25.1146 -25.1146 -25.1070 -25.1070 -25.1069 -25.1069 -1.7993 -1.7993 -1.7985 -1.7985 7.2067 7.2067 7.2093 7.2093 8.9075 8.9075 8.9791 8.9791 9.2167 9.2167 9.2969 9.2969 12.2904 12.2904 12.3099 12.3099 12.6120 12.6120 12.6250 12.6250 13.5945 13.5945 13.6221 13.6221 14.3299 14.3299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2525 PWs) bands (ev): -51.5101 -51.5101 -51.4932 -51.4932 -25.9630 -25.9630 -25.9214 -25.9214 -25.1687 -25.1687 -25.1326 -25.1326 -25.1076 -25.1076 -25.0505 -25.0505 -1.8050 -1.8050 -1.0649 -1.0649 6.8469 6.8469 6.9847 6.9847 7.5816 7.5816 8.4911 8.4911 8.9299 8.9299 9.1987 9.1987 11.4741 11.4741 12.9499 12.9499 13.0671 13.0671 13.2719 13.2719 13.4628 13.4628 13.5292 13.5292 14.5322 14.5322 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 0.9663 0.9663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1497 ( 2516 PWs) bands (ev): -51.5076 -51.5076 -51.4957 -51.4957 -25.9557 -25.9557 -25.9263 -25.9263 -25.1534 -25.1534 -25.1293 -25.1293 -25.1108 -25.1108 -25.0689 -25.0689 -1.7044 -1.7044 -1.1818 -1.1818 6.5951 6.5951 6.9436 6.9436 8.0348 8.0348 8.6146 8.6146 8.9457 8.9457 9.1314 9.1314 11.7128 11.7128 12.5171 12.5171 12.8241 12.8241 13.2474 13.2474 13.5530 13.5530 13.9907 13.9907 14.2376 14.2376 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2995 ( 2518 PWs) bands (ev): -51.5017 -51.5017 -51.5017 -51.5017 -25.9399 -25.9399 -25.9395 -25.9395 -25.1240 -25.1240 -25.1235 -25.1235 -25.1091 -25.1091 -25.1090 -25.1090 -1.4523 -1.4523 -1.4501 -1.4501 6.6447 6.6447 6.6475 6.6475 8.6686 8.6686 8.6924 8.6924 8.9195 8.9195 8.9644 8.9644 12.0775 12.0775 12.0866 12.0866 12.9074 12.9074 12.9109 12.9109 13.7549 13.7549 13.7781 13.7781 14.3549 14.3549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2509 PWs) bands (ev): -51.5093 -51.5093 -51.4925 -51.4925 -25.9656 -25.9656 -25.9262 -25.9262 -25.1696 -25.1696 -25.1404 -25.1404 -25.1135 -25.1135 -25.0514 -25.0514 -1.3007 -1.3007 -1.0645 -1.0645 5.9442 5.9442 7.2560 7.2560 7.7227 7.7227 8.3583 8.3583 8.4794 8.4794 8.7470 8.7470 11.5417 11.5417 12.7652 12.7652 13.2645 13.2645 13.3160 13.3160 13.4786 13.4786 13.7242 13.7242 14.1492 14.1492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1497 ( 2504 PWs) bands (ev): -51.5068 -51.5068 -51.4949 -51.4949 -25.9586 -25.9586 -25.9307 -25.9307 -25.1547 -25.1547 -25.1370 -25.1370 -25.1166 -25.1166 -25.0697 -25.0697 -1.2625 -1.2625 -1.0950 -1.0950 5.9757 5.9757 6.7102 6.7102 8.1246 8.1246 8.5017 8.5017 8.5999 8.5999 8.7665 8.7665 11.6600 11.6600 12.5301 12.5301 13.1735 13.1735 13.5095 13.5095 13.5991 13.5991 13.8029 13.8029 13.9768 13.9768 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 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2995 ( 2510 PWs) bands (ev): -51.5009 -51.5009 -51.5009 -51.5009 -25.9437 -25.9437 -25.9432 -25.9432 -25.1312 -25.1312 -25.1305 -25.1305 -25.1098 -25.1098 -25.1097 -25.1097 -1.1766 -1.1766 -1.1731 -1.1731 6.1890 6.1890 6.1955 6.1955 8.4237 8.4237 8.4975 8.4975 8.7413 8.7413 8.7893 8.7893 12.0514 12.0514 12.0570 12.0570 13.3746 13.3746 13.3824 13.3824 13.6675 13.6675 13.6746 13.6746 14.3327 14.3328 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 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 ( 2497 PWs) bands (ev): -51.5093 -51.5093 -51.4924 -51.4924 -25.9656 -25.9656 -25.9261 -25.9261 -25.1690 -25.1690 -25.1401 -25.1401 -25.1142 -25.1142 -25.0518 -25.0518 -1.3510 -1.3510 -1.0187 -1.0187 6.4343 6.4343 7.1351 7.1351 7.5861 7.5861 7.7883 7.7883 8.4935 8.4935 8.7319 8.7319 12.0183 12.0183 12.9681 12.9681 13.1427 13.1427 13.1980 13.1980 13.4534 13.4534 13.7485 13.7485 14.2158 14.2158 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 0.0999 0.0999 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1497 ( 2511 PWs) bands (ev): -51.5068 -51.5068 -51.4949 -51.4949 -25.9585 -25.9585 -25.9306 -25.9306 -25.1537 -25.1537 -25.1366 -25.1366 -25.1177 -25.1177 -25.0702 -25.0702 -1.3007 -1.3007 -1.0654 -1.0654 6.4416 6.4416 6.7349 6.7349 7.7560 7.7560 8.1588 8.1588 8.5225 8.5225 8.6937 8.6937 12.1768 12.1768 12.5420 12.5420 12.8848 12.8848 13.5035 13.5035 13.6189 13.6189 13.7695 13.7695 13.9855 13.9855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2995 ( 2506 PWs) bands (ev): -51.5009 -51.5009 -51.5009 -51.5009 -25.9437 -25.9437 -25.9430 -25.9430 -25.1295 -25.1295 -25.1284 -25.1284 -25.1118 -25.1118 -25.1116 -25.1116 -1.1837 -1.1837 -1.1788 -1.1788 6.4722 6.4722 6.4903 6.4903 8.0011 8.0011 8.0757 8.0757 8.6944 8.6944 8.7251 8.7251 12.2847 12.2847 12.2881 12.2881 13.1481 13.1481 13.1486 13.1486 13.6368 13.6368 13.6540 13.6540 14.2194 14.2194 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 0.0694 0.0694 0.0669 0.0669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2494 PWs) bands (ev): -51.5090 -51.5090 -51.4921 -51.4921 -25.9666 -25.9666 -25.9280 -25.9280 -25.1690 -25.1690 -25.1432 -25.1432 -25.1172 -25.1172 -25.0524 -25.0524 -1.0835 -1.0835 -1.0538 -1.0538 6.1695 6.1695 7.0535 7.0535 7.3661 7.3661 8.1337 8.1337 8.1912 8.1912 8.5986 8.5986 12.3070 12.3070 12.9512 12.9512 13.1376 13.1376 13.2046 13.2046 13.2257 13.2257 13.8816 13.8816 14.1344 14.1344 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 0.1389 0.1389 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1497 ( 2501 PWs) bands (ev): -51.5065 -51.5065 -51.4946 -51.4946 -25.9597 -25.9597 -25.9324 -25.9324 -25.1536 -25.1536 -25.1395 -25.1395 -25.1208 -25.1208 -25.0709 -25.0709 -1.0763 -1.0763 -1.0547 -1.0547 6.2847 6.2847 6.8192 6.8192 7.3054 7.3054 8.1938 8.1938 8.4109 8.4109 8.5115 8.5115 12.3492 12.3492 12.6744 12.6744 12.9720 12.9720 13.3857 13.3857 13.6286 13.6286 13.7094 13.7094 13.9791 13.9791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2995 ( 2504 PWs) bands (ev): -51.5006 -51.5006 -51.5005 -51.5005 -25.9453 -25.9453 -25.9444 -25.9444 -25.1317 -25.1317 -25.1303 -25.1303 -25.1131 -25.1131 -25.1128 -25.1128 -1.0655 -1.0655 -1.0593 -1.0593 6.4861 6.4861 6.5260 6.5260 7.5669 7.5669 7.6751 7.6751 8.6273 8.6273 8.6681 8.6681 12.4059 12.4059 12.4067 12.4067 13.2503 13.2503 13.2633 13.2633 13.6918 13.6918 13.6969 13.6969 14.0769 14.0770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.1127 ev ! total energy = -332.83719183 Ry Harris-Foulkes estimate = -332.83719183 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.94976543 Ry hartree contribution = 83.22906146 Ry xc contribution = -53.82529697 Ry ewald contribution = -228.29096037 Ry smearing contrib. (-TS) = -0.00023051 Ry convergence has been achieved in 9 iterations Writing output data file VSe.save init_run : 1.27s CPU 1.41s WALL ( 1 calls) electrons : 23.42s CPU 24.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 19.22s CPU 19.76s WALL ( 10 calls) sum_band : 3.48s CPU 3.55s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 0.63s CPU 0.66s WALL ( 10 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 630 calls) cegterg : 18.74s CPU 19.08s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.66s WALL ( 300 calls) addusdens : 0.56s CPU 0.57s WALL ( 10 calls) Called by *egterg: h_psi : 10.58s CPU 11.10s WALL ( 1351 calls) s_psi : 0.82s CPU 0.81s WALL ( 1351 calls) g_psi : 0.03s CPU 0.02s WALL ( 1021 calls) cdiaghg : 6.54s CPU 6.27s WALL ( 1291 calls) cegterg:over : 0.45s CPU 0.50s WALL ( 1021 calls) cegterg:upda : 0.36s CPU 0.37s WALL ( 1021 calls) cegterg:last : 0.15s CPU 0.16s WALL ( 300 calls) cdiaghg:chol : 0.26s CPU 0.34s WALL ( 1291 calls) cdiaghg:inve : 0.21s CPU 0.21s WALL ( 1291 calls) cdiaghg:para : 0.34s CPU 0.34s WALL ( 2582 calls) Called by h_psi: h_psi:vloc : 9.25s CPU 9.80s WALL ( 1351 calls) h_psi:vnl : 1.31s CPU 1.27s WALL ( 1351 calls) add_vuspsi : 0.71s CPU 0.65s WALL ( 1351 calls) General routines calbec : 0.77s CPU 0.79s WALL ( 1651 calls) fft : 0.14s CPU 0.13s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 9.89s CPU 10.27s WALL ( 183796 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 4.26s CPU 4.45s WALL ( 184180 calls) PWSCF : 26.84s CPU 28.79s WALL This run was terminated on: 21: 9:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=