Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 27 8 1235 1235 187 Max 29 29 10 1240 1240 194 Sum 1003 1003 295 44545 44545 6869 bravais-lattice index = 14 lattice parameter (alat) = 6.7255 a.u. unit-cell volume = 460.4405 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.725535 celldm(2)= 1.000000 celldm(3)= 1.747682 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 1.747682 ) 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 0.572186 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -0.8738410 ) 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 ) ( 0.8738410 ) 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 ) ( -0.8738410 ) 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 ) ( -0.8738410 ) 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 ) ( 0.8738410 ) 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 ) ( 0.8738410 ) 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 ) ( 0.8738410 ) 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 ) ( -0.8738410 ) 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 ) ( 0.8738410 ) 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 ) ( 0.8738410 ) 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 ) ( -0.8738410 ) 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 ) ( -0.8738410 ) 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 0.1430466), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2860932), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1430466), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2860932), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1430466), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2860932), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1430466), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2860932), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1430466), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2860932), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1430466), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2860932), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1430466), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2860932), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1430466), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2860932), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1430466), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2860932), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1430466), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2860932), 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: 44545 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 318, 44) NL pseudopotentials 0.23 Mb ( 159, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1240) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 318, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 35.77598, renormalised to 36.00000 Starting wfc are 16 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 1.3 secs per-process dynamical memory: 22.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 7.0 total cpu time spent up to now is 11.6 secs total energy = -272.68114390 Ry Harris-Foulkes estimate = -272.71816972 Ry estimated scf accuracy < 0.06146762 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 3.7 total cpu time spent up to now is 14.9 secs total energy = -272.68242458 Ry Harris-Foulkes estimate = -272.71832411 Ry estimated scf accuracy < 0.07153559 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.5 secs total energy = -272.70077518 Ry Harris-Foulkes estimate = -272.70263514 Ry estimated scf accuracy < 0.00495915 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.3 total cpu time spent up to now is 20.1 secs total energy = -272.70160906 Ry Harris-Foulkes estimate = -272.70163683 Ry estimated scf accuracy < 0.00012338 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 5.0 total cpu time spent up to now is 23.6 secs total energy = -272.70170259 Ry Harris-Foulkes estimate = -272.70171169 Ry estimated scf accuracy < 0.00002243 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 26.0 secs total energy = -272.70170602 Ry Harris-Foulkes estimate = -272.70170617 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 29.5 secs total energy = -272.70170635 Ry Harris-Foulkes estimate = -272.70170649 Ry estimated scf accuracy < 0.00000032 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 32.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5589 PWs) bands (ev): -44.2714 -44.2714 -44.2509 -44.2509 -21.0144 -21.0144 -20.9604 -20.9604 -20.3932 -20.3932 -20.3520 -20.3520 -20.3271 -20.3271 -20.2378 -20.2378 -2.7075 -2.7075 -1.3069 -1.3069 5.5069 5.5069 8.8428 8.8428 9.0221 9.0221 10.7249 10.7249 11.2655 11.2655 11.3921 11.3921 11.6327 11.6327 12.6785 12.6785 12.6892 12.6892 12.7061 12.7061 12.7221 12.7221 14.3280 14.3282 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 k = 0.0000 0.0000 0.1430 ( 5595 PWs) bands (ev): -44.2684 -44.2684 -44.2539 -44.2539 -21.0039 -21.0039 -20.9660 -20.9660 -20.3735 -20.3735 -20.3484 -20.3484 -20.3308 -20.3308 -20.2635 -20.2635 -2.5409 -2.5409 -1.5658 -1.5658 6.0818 6.0818 9.0483 9.0483 9.2299 9.2299 9.3430 9.3430 10.5697 10.5697 10.7849 10.7849 12.2013 12.2013 12.8451 12.8451 12.8458 12.8458 13.4019 13.4019 13.4279 13.4279 14.3417 14.3418 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 k = 0.0000 0.0000-0.2861 ( 5590 PWs) bands (ev): -44.2612 -44.2612 -44.2612 -44.2612 -20.9825 -20.9825 -20.9825 -20.9825 -20.3396 -20.3396 -20.3396 -20.3396 -20.3215 -20.3215 -20.3215 -20.3215 -2.0965 -2.0965 -2.0965 -2.0965 7.5284 7.5284 7.5284 7.5284 9.6478 9.6478 9.6478 9.6478 9.8381 9.8381 9.8381 9.8381 13.2359 13.2359 13.2359 13.2359 13.2452 13.2452 13.2452 13.2452 13.2888 13.2888 13.2888 13.2888 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 0.0012 0.0012 0.0012 0.0012 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5593 PWs) bands (ev): -44.2703 -44.2703 -44.2499 -44.2499 -21.0170 -21.0170 -20.9665 -20.9665 -20.3937 -20.3937 -20.3612 -20.3612 -20.3346 -20.3346 -20.2386 -20.2386 -2.5346 -2.5346 -1.2723 -1.2723 5.7467 5.7467 8.5922 8.5922 8.9585 8.9585 9.9086 9.9086 10.2321 10.2321 10.8760 10.8760 11.4844 11.4844 12.8775 12.8775 13.0306 13.0306 13.2380 13.2380 13.3717 13.3717 14.3050 14.3050 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 0.9998 0.9998 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1430 ( 5578 PWs) bands (ev): -44.2673 -44.2673 -44.2529 -44.2529 -21.0072 -21.0072 -20.9716 -20.9716 -20.3742 -20.3742 -20.3574 -20.3574 -20.3383 -20.3383 -20.2641 -20.2641 -2.3808 -2.3808 -1.4990 -1.4990 6.2396 6.2396 8.7887 8.7887 8.9495 8.9495 9.1498 9.1498 9.9446 9.9446 10.4230 10.4230 12.2103 12.2103 12.9128 12.9128 13.0878 13.0878 13.3601 13.3601 13.6286 13.6286 14.3290 14.3290 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 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2861 ( 5588 PWs) bands (ev): -44.2601 -44.2601 -44.2601 -44.2601 -20.9870 -20.9870 -20.9870 -20.9870 -20.3485 -20.3485 -20.3485 -20.3485 -20.3215 -20.3215 -20.3215 -20.3215 -1.9745 -1.9745 -1.9745 -1.9745 7.4661 7.4661 7.4661 7.4661 9.3231 9.3231 9.3231 9.3231 9.6863 9.6863 9.6863 9.6863 12.9465 12.9465 12.9465 12.9465 13.2653 13.2653 13.2653 13.2653 13.6742 13.6742 13.6742 13.6742 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5557 PWs) bands (ev): -44.2676 -44.2676 -44.2474 -44.2474 -21.0241 -21.0241 -20.9816 -20.9816 -20.3966 -20.3966 -20.3833 -20.3833 -20.3508 -20.3508 -20.2399 -20.2399 -2.0714 -2.0714 -1.1851 -1.1851 6.4041 6.4041 7.7723 7.7723 8.1930 8.1930 8.9034 8.9034 9.2999 9.2999 10.1659 10.1659 11.4698 11.4698 13.3193 13.3193 13.3667 13.3667 13.4944 13.4944 14.0591 14.0591 14.2555 14.2555 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 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 0.1430 ( 5573 PWs) bands (ev): -44.2646 -44.2646 -44.2504 -44.2504 -21.0155 -21.0155 -20.9857 -20.9857 -20.3803 -20.3803 -20.3782 -20.3782 -20.3527 -20.3527 -20.2648 -20.2648 -1.9554 -1.9554 -1.3315 -1.3315 6.5903 6.5903 7.6771 7.6771 8.2207 8.2207 9.0514 9.0514 9.2383 9.2383 9.9399 9.9399 11.7967 11.7967 12.9669 12.9669 13.2891 13.2891 13.8150 13.8150 13.8440 13.8440 14.6789 14.6789 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 k = 0.0000 0.2887-0.2861 ( 5570 PWs) bands (ev): -44.2575 -44.2575 -44.2575 -44.2575 -20.9984 -20.9984 -20.9984 -20.9984 -20.3702 -20.3702 -20.3702 -20.3702 -20.3206 -20.3206 -20.3206 -20.3206 -1.6583 -1.6583 -1.6583 -1.6583 7.0828 7.0828 7.0828 7.0828 8.8105 8.8105 8.8105 8.8105 9.4646 9.4646 9.4646 9.4646 12.3957 12.3957 12.3957 12.3957 13.4846 13.4846 13.4846 13.4846 14.1626 14.1626 14.1626 14.1626 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 k = 0.0000 0.4330-0.0000 ( 5556 PWs) bands (ev): -44.2649 -44.2649 -44.2450 -44.2450 -21.0319 -21.0319 -20.9974 -20.9974 -20.4062 -20.4062 -20.4018 -20.4018 -20.3623 -20.3623 -20.2405 -20.2405 -1.5138 -1.5138 -1.0930 -1.0930 6.3528 6.3528 7.2638 7.2638 7.5339 7.5339 8.6112 8.6112 8.7769 8.7769 9.8372 9.8372 11.2555 11.2555 13.0690 13.0690 13.7443 13.7443 14.1395 14.1395 14.2374 14.2374 14.3584 14.3584 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1430 ( 5554 PWs) bands (ev): -44.2620 -44.2620 -44.2479 -44.2479 -21.0246 -21.0246 -21.0005 -21.0005 -20.4011 -20.4011 -20.3916 -20.3916 -20.3585 -20.3585 -20.2648 -20.2648 -1.4519 -1.4519 -1.1541 -1.1541 6.3318 6.3318 6.8095 6.8095 8.0754 8.0754 8.6981 8.6981 8.9113 8.9113 9.6483 9.6483 11.5164 11.5164 12.7549 12.7549 13.7889 13.7889 14.1753 14.1753 14.2446 14.2446 14.6734 14.6734 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 k = 0.0000 0.4330-0.2861 ( 5560 PWs) bands (ev): -44.2549 -44.2549 -44.2549 -44.2549 -21.0105 -21.0105 -21.0105 -21.0105 -20.3914 -20.3914 -20.3914 -20.3914 -20.3192 -20.3192 -20.3192 -20.3192 -1.3026 -1.3026 -1.3026 -1.3026 6.4408 6.4408 6.4408 6.4408 8.5997 8.5997 8.5997 8.5997 9.2515 9.2515 9.2515 9.2515 12.1284 12.1284 12.1284 12.1284 13.9677 13.9677 13.9677 13.9677 14.3879 14.3879 14.3879 14.3879 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 k = 0.0000-0.5774 0.0000 ( 5570 PWs) bands (ev): -44.2638 -44.2638 -44.2439 -44.2439 -21.0353 -21.0353 -21.0042 -21.0042 -20.4147 -20.4147 -20.4063 -20.4063 -20.3653 -20.3653 -20.2406 -20.2406 -1.2381 -1.2381 -1.0553 -1.0553 5.7477 5.7477 7.3108 7.3108 7.8701 7.8701 8.2193 8.2193 8.6814 8.6814 9.7677 9.7677 11.1134 11.1134 12.8668 12.8668 13.8342 13.8342 14.2380 14.2380 14.4312 14.4312 14.5505 14.5505 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 k = 0.0000-0.5774 0.1430 ( 5548 PWs) bands (ev): -44.2609 -44.2609 -44.2469 -44.2469 -21.0286 -21.0286 -21.0068 -21.0068 -20.4099 -20.4099 -20.3983 -20.3983 -20.3591 -20.3591 -20.2647 -20.2647 -1.2079 -1.2079 -1.0786 -1.0786 5.8316 5.8316 6.7199 6.7199 8.3263 8.3263 8.3711 8.3711 8.8191 8.8191 9.5691 9.5691 11.4078 11.4078 12.6892 12.6892 14.1678 14.1678 14.2761 14.2761 14.4759 14.4759 14.5364 14.5364 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 k = 0.0000-0.5774-0.2861 ( 5552 PWs) bands (ev): -44.2539 -44.2539 -44.2539 -44.2539 -21.0157 -21.0157 -21.0157 -21.0157 -20.4000 -20.4000 -20.4000 -20.4000 -20.3185 -20.3185 -20.3185 -20.3185 -1.1399 -1.1399 -1.1399 -1.1399 6.1361 6.1361 6.1361 6.1361 8.5359 8.5359 8.5359 8.5359 9.1645 9.1645 9.1645 9.1645 12.1064 12.1064 12.1064 12.1064 14.3608 14.3608 14.3608 14.3608 14.5861 14.5861 14.5861 14.5861 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 k = 0.1250 0.2165-0.0000 ( 5575 PWs) bands (ev): -44.2684 -44.2684 -44.2482 -44.2482 -21.0219 -21.0219 -20.9771 -20.9771 -20.3952 -20.3952 -20.3769 -20.3769 -20.3467 -20.3467 -20.2397 -20.2397 -2.2153 -2.2153 -1.2111 -1.2111 6.1969 6.1969 8.1579 8.1579 8.5499 8.5499 8.9901 8.9901 9.5161 9.5161 9.9747 9.9747 11.6788 11.6788 13.1980 13.1980 13.4218 13.4218 13.6357 13.6357 13.7016 13.7016 14.2133 14.2133 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 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1430 ( 5565 PWs) bands (ev): -44.2654 -44.2654 -44.2511 -44.2511 -21.0130 -21.0130 -20.9815 -20.9815 -20.3768 -20.3768 -20.3727 -20.3727 -20.3498 -20.3498 -20.2648 -20.2648 -2.0870 -2.0870 -1.3816 -1.3816 6.5044 6.5044 8.1267 8.1267 8.3922 8.3922 9.0224 9.0224 9.4473 9.4473 9.8171 9.8171 12.1677 12.1677 12.8505 12.8505 13.1524 13.1524 13.6203 13.6203 13.9310 13.9310 14.6478 14.6478 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 0.3597 0.3597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2861 ( 5586 PWs) bands (ev): -44.2583 -44.2583 -44.2583 -44.2583 -20.9952 -20.9952 -20.9948 -20.9948 -20.3640 -20.3640 -20.3632 -20.3632 -20.3214 -20.3214 -20.3210 -20.3210 -1.7552 -1.7552 -1.7543 -1.7543 7.2538 7.2538 7.2589 7.2589 8.9026 8.9026 8.9699 8.9699 9.4024 9.4024 9.4760 9.4760 12.7404 12.7404 12.7539 12.7539 13.1099 13.1099 13.1190 13.1190 14.1858 14.1858 14.2125 14.2125 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 0.9273 0.9273 0.8673 0.8673 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5560 PWs) bands (ev): -44.2657 -44.2657 -44.2457 -44.2457 -21.0293 -21.0293 -20.9924 -20.9924 -20.4002 -20.4002 -20.3973 -20.3973 -20.3616 -20.3616 -20.2408 -20.2408 -1.6939 -1.6939 -1.1197 -1.1197 6.9518 6.9518 7.0873 7.0873 7.6440 7.6440 8.6835 8.6835 8.8299 8.8299 9.3131 9.3131 11.8822 11.8822 13.2857 13.2857 13.6750 13.6750 13.8189 13.8189 14.1562 14.1562 14.2518 14.2518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1430 ( 5573 PWs) bands (ev): -44.2628 -44.2628 -44.2486 -44.2486 -21.0217 -21.0217 -20.9958 -20.9958 -20.3946 -20.3946 -20.3847 -20.3847 -20.3603 -20.3603 -20.2654 -20.2654 -1.6133 -1.6133 -1.2075 -1.2075 6.7502 6.7502 7.0197 7.0197 8.0394 8.0394 8.7753 8.7753 8.8766 8.8766 9.2385 9.2385 12.0990 12.0990 12.8863 12.8863 13.3116 13.3116 13.8717 13.8717 14.3191 14.3191 14.6447 14.6447 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 k = 0.1250 0.3608-0.2861 ( 5560 PWs) bands (ev): -44.2557 -44.2557 -44.2557 -44.2557 -21.0071 -21.0071 -21.0061 -21.0061 -20.3853 -20.3853 -20.3837 -20.3837 -20.3209 -20.3209 -20.3205 -20.3205 -1.4152 -1.4152 -1.4128 -1.4128 6.7753 6.7753 6.7768 6.7768 8.6038 8.6038 8.6564 8.6564 9.0129 9.0129 9.0869 9.0869 12.4241 12.4241 12.4317 12.4317 13.4626 13.4626 13.4664 13.4664 14.4781 14.4781 14.4979 14.4979 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 k = 0.1250 0.5052-0.0000 ( 5565 PWs) bands (ev): -44.2638 -44.2638 -44.2439 -44.2439 -21.0350 -21.0350 -21.0035 -21.0035 -20.4144 -20.4144 -20.4030 -20.4030 -20.3693 -20.3693 -20.2414 -20.2414 -1.2491 -1.2491 -1.0528 -1.0528 6.0477 6.0477 7.2747 7.2747 7.7600 7.7600 8.3339 8.3339 8.6238 8.6238 8.8821 8.8821 11.9449 11.9449 13.0371 13.0371 13.8386 13.8386 14.0119 14.0119 14.3412 14.3412 14.4877 14.4877 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1430 ( 5554 PWs) bands (ev): -44.2609 -44.2609 -44.2469 -44.2469 -21.0282 -21.0282 -21.0062 -21.0062 -20.4096 -20.4096 -20.3948 -20.3948 -20.3631 -20.3631 -20.2656 -20.2656 -1.2176 -1.2176 -1.0788 -1.0788 6.1086 6.1086 6.8109 6.8109 8.1472 8.1472 8.4529 8.4529 8.6930 8.6930 8.8547 8.8547 12.0287 12.0287 12.8052 12.8052 13.8085 13.8085 14.3285 14.3285 14.3492 14.3492 14.5104 14.5104 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 k = 0.1250 0.5052-0.2861 ( 5554 PWs) bands (ev): -44.2539 -44.2539 -44.2539 -44.2539 -21.0159 -21.0159 -21.0145 -21.0145 -20.3999 -20.3999 -20.3978 -20.3978 -20.3204 -20.3204 -20.3200 -20.3200 -1.1473 -1.1473 -1.1435 -1.1435 6.3396 6.3396 6.3481 6.3481 8.4693 8.4693 8.4971 8.4971 8.7737 8.7737 8.7765 8.7765 12.3536 12.3536 12.3599 12.3599 14.0617 14.0617 14.0695 14.0695 14.5079 14.5079 14.5187 14.5187 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 k = 0.2500 0.4330-0.0000 ( 5570 PWs) bands (ev): -44.2638 -44.2638 -44.2439 -44.2439 -21.0346 -21.0346 -21.0028 -21.0028 -20.4143 -20.4143 -20.3986 -20.3986 -20.3744 -20.3744 -20.2421 -20.2421 -1.2600 -1.2600 -1.0504 -1.0504 6.5491 6.5491 7.1986 7.1986 7.6664 7.6664 7.9242 7.9242 8.4218 8.4218 8.7869 8.7869 12.5600 12.5600 13.3103 13.3103 13.6586 13.6586 13.6928 13.6928 14.3035 14.3035 14.5047 14.5047 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 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 0.1430 ( 5557 PWs) bands (ev): -44.2609 -44.2609 -44.2469 -44.2469 -21.0278 -21.0278 -21.0056 -21.0056 -20.4094 -20.4094 -20.3901 -20.3901 -20.3684 -20.3684 -20.2665 -20.2665 -1.2273 -1.2273 -1.0789 -1.0789 6.5614 6.5614 6.8795 6.8795 7.9144 7.9144 8.1321 8.1321 8.5024 8.5024 8.6803 8.6803 12.6448 12.6448 12.9457 12.9457 13.3079 13.3079 14.3024 14.3024 14.3535 14.3535 14.4324 14.4324 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 k = 0.2500 0.4330-0.2861 ( 5562 PWs) bands (ev): -44.2539 -44.2539 -44.2539 -44.2539 -21.0157 -21.0157 -21.0137 -21.0137 -20.3992 -20.3992 -20.3962 -20.3962 -20.3223 -20.3223 -20.3216 -20.3216 -1.1537 -1.1537 -1.1483 -1.1483 6.6213 6.6213 6.6423 6.6423 8.1466 8.1466 8.2022 8.2022 8.5920 8.5920 8.5974 8.5974 12.6385 12.6385 12.6427 12.6427 13.7418 13.7418 13.7423 13.7423 14.4797 14.4797 14.4984 14.4984 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 k = 0.2500 0.5774-0.0000 ( 5562 PWs) bands (ev): -44.2630 -44.2630 -44.2432 -44.2432 -21.0368 -21.0368 -21.0071 -21.0071 -20.4207 -20.4207 -20.3973 -20.3973 -20.3811 -20.3811 -20.2427 -20.2427 -1.0559 -1.0559 -1.0221 -1.0221 6.3286 6.3286 7.0761 7.0761 7.4778 7.4778 8.1394 8.1394 8.1784 8.1784 8.6441 8.6441 12.9112 12.9112 13.2963 13.2963 13.6782 13.6782 13.7757 13.7757 13.8961 13.8961 14.7213 14.7213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1430 ( 5551 PWs) bands (ev): -44.2601 -44.2601 -44.2461 -44.2461 -21.0304 -21.0304 -21.0095 -21.0095 -20.4155 -20.4155 -20.3923 -20.3923 -20.3716 -20.3716 -20.2670 -20.2670 -1.0495 -1.0495 -1.0251 -1.0251 6.4388 6.4388 6.9108 6.9108 7.4785 7.4785 8.2263 8.2263 8.3459 8.3459 8.4641 8.4641 12.8153 12.8153 13.0183 13.0183 13.6404 13.6404 14.0354 14.0354 14.2898 14.2898 14.5275 14.5275 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2861 ( 5554 PWs) bands (ev): -44.2531 -44.2531 -44.2531 -44.2531 -21.0192 -21.0192 -21.0168 -21.0168 -20.4049 -20.4049 -20.4013 -20.4013 -20.3230 -20.3230 -20.3222 -20.3222 -1.0390 -1.0390 -1.0322 -1.0322 6.6315 6.6315 6.6795 6.6795 7.7267 7.7267 7.8415 7.8415 8.4884 8.4884 8.5236 8.5236 12.7552 12.7552 12.7578 12.7578 14.0192 14.0192 14.0339 14.0339 14.4236 14.4236 14.4308 14.4308 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 the Fermi energy is 13.1446 ev ! total energy = -272.70170641 Ry Harris-Foulkes estimate = -272.70170641 Ry estimated scf accuracy < 4.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -88.83180237 Ry hartree contribution = 58.77137790 Ry xc contribution = -42.00086674 Ry ewald contribution = -200.64030899 Ry smearing contrib. (-TS) = -0.00010620 Ry convergence has been achieved in 8 iterations Writing output data file TiSe.save init_run : 0.74s CPU 0.79s WALL ( 1 calls) electrons : 30.30s CPU 30.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.68s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 27.39s CPU 27.92s WALL ( 9 calls) sum_band : 2.69s CPU 2.73s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.20s CPU 0.20s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 570 calls) cegterg : 26.38s CPU 26.79s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.05s WALL ( 270 calls) addusdens : 0.02s CPU 0.03s WALL ( 9 calls) Called by *egterg: h_psi : 15.68s CPU 16.03s WALL ( 1573 calls) s_psi : 0.47s CPU 0.42s WALL ( 1573 calls) g_psi : 0.04s CPU 0.05s WALL ( 1273 calls) cdiaghg : 7.70s CPU 7.82s WALL ( 1513 calls) cegterg:over : 0.99s CPU 1.00s WALL ( 1273 calls) cegterg:upda : 1.00s CPU 0.99s WALL ( 1273 calls) cegterg:last : 0.34s CPU 0.31s WALL ( 300 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 1513 calls) cdiaghg:inve : 0.33s CPU 0.25s WALL ( 1513 calls) cdiaghg:para : 0.44s CPU 0.45s WALL ( 3026 calls) Called by h_psi: h_psi:vloc : 13.92s CPU 14.23s WALL ( 1573 calls) h_psi:vnl : 1.69s CPU 1.73s WALL ( 1573 calls) add_vuspsi : 0.82s CPU 0.84s WALL ( 1573 calls) General routines calbec : 1.08s CPU 1.10s WALL ( 1843 calls) fft : 0.02s CPU 0.03s WALL ( 173 calls) fftw : 15.36s CPU 15.70s WALL ( 181652 calls) Parallel routines fft_scatter : 6.27s CPU 6.29s WALL ( 181825 calls) PWSCF : 32.77s CPU 34.39s WALL This run was terminated on: 21:14:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=