Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:59 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 32 32 8 1474 1474 216 Max 33 33 9 1481 1481 227 Sum 1159 1159 313 53175 53175 8041 bravais-lattice index = 14 lattice parameter (alat) = 7.2452 a.u. unit-cell volume = 548.9493 (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)= 7.245209 celldm(2)= 1.000000 celldm(3)= 1.666667 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 1.666667 ) 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 0.600000 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Te 6.00 127.60000 Te( 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 ) ( -0.8333333 ) 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 ) ( 0.8333333 ) 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 ) ( -0.8333333 ) 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 ) ( -0.8333333 ) 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 ) ( 0.8333333 ) 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 ) ( 0.8333333 ) 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 ) ( 0.8333333 ) 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 ) ( -0.8333333 ) 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 ) ( 0.8333333 ) 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 ) ( 0.8333333 ) 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 ) ( -0.8333333 ) 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 ) ( -0.8333333 ) 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 0.1500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3000000), 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: 53175 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 380, 44) NL pseudopotentials 0.39 Mb ( 190, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1478) G-vector shells 0.01 Mb ( 658) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 380, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.77569, renormalised to 36.00000 Starting wfc are 16 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 7.4 total cpu time spent up to now is 20.8 secs total energy = -287.98614772 Ry Harris-Foulkes estimate = -288.01270335 Ry estimated scf accuracy < 0.05180296 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -287.99397939 Ry Harris-Foulkes estimate = -287.99453080 Ry estimated scf accuracy < 0.00187314 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 6.0 total cpu time spent up to now is 28.3 secs total energy = -287.99457574 Ry Harris-Foulkes estimate = -287.99460544 Ry estimated scf accuracy < 0.00014786 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 4.4 total cpu time spent up to now is 32.3 secs total energy = -287.99457743 Ry Harris-Foulkes estimate = -287.99465934 Ry estimated scf accuracy < 0.00017645 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 3.2 total cpu time spent up to now is 35.5 secs total energy = -287.99461892 Ry Harris-Foulkes estimate = -287.99462086 Ry estimated scf accuracy < 0.00000669 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.9 total cpu time spent up to now is 39.0 secs total energy = -287.99462065 Ry Harris-Foulkes estimate = -287.99462073 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-10, avg # of iterations = 5.1 total cpu time spent up to now is 43.6 secs total energy = -287.99462082 Ry Harris-Foulkes estimate = -287.99462086 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 2.6 total cpu time spent up to now is 46.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6629 PWs) bands (ev): -44.7728 -44.7728 -44.7584 -44.7584 -21.5304 -21.5304 -21.4977 -21.4977 -20.8973 -20.8973 -20.8854 -20.8854 -20.8782 -20.8782 -20.7622 -20.7622 -1.5408 -1.5408 0.2377 0.2377 5.3379 5.3379 8.6098 8.6098 8.9832 8.9832 10.8586 10.8586 10.8710 10.8710 11.9114 11.9114 11.9527 11.9527 11.9674 11.9674 12.0417 12.0417 12.0930 12.0930 12.1098 12.1098 13.5129 13.5148 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 0.1500 ( 6634 PWs) bands (ev): -44.7707 -44.7707 -44.7605 -44.7605 -21.5243 -21.5243 -21.5013 -21.5013 -20.8945 -20.8945 -20.8810 -20.8810 -20.8690 -20.8690 -20.7817 -20.7817 -1.3495 -1.3495 -0.1340 -0.1340 6.0444 6.0444 8.8235 8.8235 9.1956 9.1956 9.5363 9.5363 10.4574 10.4574 10.8122 10.8122 11.9846 11.9846 12.1007 12.1007 12.1136 12.1136 12.8036 12.8036 12.8630 12.8630 13.7238 13.7239 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 0.0000-0.3000 ( 6670 PWs) bands (ev): -44.7656 -44.7656 -44.7656 -44.7656 -21.5116 -21.5116 -21.5116 -21.5116 -20.8878 -20.8878 -20.8878 -20.8878 -20.8269 -20.8269 -20.8269 -20.8269 -0.8203 -0.8203 -0.8203 -0.8203 7.6818 7.6818 7.6818 7.6818 9.4552 9.4552 9.4552 9.4552 9.8195 9.8195 9.8195 9.8195 12.4919 12.4919 12.4919 12.4919 12.4944 12.4944 12.4944 12.4944 12.8502 12.8502 12.8502 12.8502 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 0.9816 0.9816 0.9816 0.9816 0.9779 0.9779 0.9779 0.9779 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6614 PWs) bands (ev): -44.7724 -44.7724 -44.7579 -44.7579 -21.5319 -21.5319 -21.5007 -21.5007 -20.9020 -20.9020 -20.8856 -20.8856 -20.8813 -20.8813 -20.7625 -20.7625 -1.3637 -1.3637 0.2822 0.2822 5.5581 5.5581 8.3944 8.3944 8.8910 8.8910 9.8088 9.8088 10.5090 10.5090 10.9047 10.9047 11.1027 11.1027 12.2376 12.2376 12.4865 12.4865 12.8017 12.8017 12.9291 12.9291 13.5087 13.5087 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 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1500 ( 6650 PWs) bands (ev): -44.7703 -44.7703 -44.7600 -44.7600 -21.5260 -21.5260 -21.5041 -21.5041 -20.8990 -20.8990 -20.8849 -20.8849 -20.8686 -20.8686 -20.7819 -20.7819 -1.1821 -1.1821 -0.0509 -0.0509 6.1739 6.1739 8.6047 8.6047 9.0535 9.0535 9.1086 9.1086 9.9384 9.9384 10.3974 10.3974 11.7460 11.7460 12.2025 12.2025 12.5891 12.5891 12.8435 12.8435 12.9583 12.9583 13.7462 13.7462 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 0.0402 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3000 ( 6650 PWs) bands (ev): -44.7652 -44.7652 -44.7652 -44.7652 -21.5139 -21.5139 -21.5139 -21.5139 -20.8919 -20.8919 -20.8919 -20.8919 -20.8268 -20.8268 -20.8268 -20.8268 -0.6839 -0.6839 -0.6839 -0.6839 7.5752 7.5752 7.5752 7.5752 9.1943 9.1943 9.1943 9.1943 9.6473 9.6473 9.6473 9.6473 12.2711 12.2711 12.2711 12.2711 12.5186 12.5186 12.5186 12.5186 13.1985 13.1985 13.1985 13.1985 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 0.8823 0.8823 0.8823 0.8823 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6630 PWs) bands (ev): -44.7713 -44.7713 -44.7569 -44.7569 -21.5355 -21.5355 -21.5081 -21.5081 -20.9131 -20.9131 -20.8929 -20.8929 -20.8817 -20.8817 -20.7629 -20.7629 -0.8726 -0.8726 0.3878 0.3878 6.1707 6.1707 7.5942 7.5942 8.2360 8.2360 8.8436 8.8436 9.4966 9.4966 10.0922 10.0922 10.9652 10.9652 12.5985 12.5985 12.8328 12.8328 12.9199 12.9199 13.3247 13.3247 13.4950 13.4950 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 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1500 ( 6637 PWs) bands (ev): -44.7692 -44.7692 -44.7590 -44.7590 -21.5302 -21.5302 -21.5110 -21.5110 -20.9098 -20.9098 -20.8945 -20.8945 -20.8671 -20.8671 -20.7821 -20.7821 -0.7218 -0.7218 0.1571 0.1571 6.4367 6.4367 7.6776 7.6776 8.1135 8.1135 8.9927 8.9927 9.3651 9.3651 9.8877 9.8877 11.2995 11.2995 12.3875 12.3875 12.5363 12.5363 13.0475 13.0475 13.2951 13.2951 14.0689 14.0689 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 0.6703 0.6703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3000 ( 6656 PWs) bands (ev): -44.7641 -44.7641 -44.7641 -44.7641 -21.5194 -21.5194 -21.5194 -21.5194 -20.9020 -20.9020 -20.9020 -20.9020 -20.8263 -20.8263 -20.8263 -20.8263 -0.3200 -0.3200 -0.3200 -0.3200 7.0471 7.0471 7.0471 7.0471 8.8079 8.8079 8.8079 8.8079 9.4229 9.4229 9.4229 9.4229 11.8293 11.8293 11.8293 11.8293 12.7023 12.7023 12.7023 12.7023 13.6273 13.6273 13.6273 13.6273 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 ( 6632 PWs) bands (ev): -44.7702 -44.7702 -44.7558 -44.7558 -21.5393 -21.5393 -21.5156 -21.5156 -20.9242 -20.9242 -20.9021 -20.9021 -20.8799 -20.8799 -20.7632 -20.7632 -0.2159 -0.2159 0.4579 0.4579 6.2466 6.2466 7.0425 7.0425 7.5097 7.5097 8.6511 8.6511 8.8422 8.8422 9.6562 9.6562 10.7382 10.7382 12.6218 12.6218 12.9820 12.9820 13.2444 13.2444 13.3129 13.3130 13.5626 13.5626 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1500 ( 6637 PWs) bands (ev): -44.7681 -44.7681 -44.7579 -44.7579 -21.5346 -21.5346 -21.5180 -21.5180 -20.9206 -20.9206 -20.9041 -20.9041 -20.8655 -20.8655 -20.7820 -20.7820 -0.1214 -0.1214 0.3556 0.3556 6.1484 6.1484 6.7026 6.7026 7.9935 7.9935 8.7677 8.7677 8.9915 8.9915 9.5261 9.5261 11.0035 11.0035 12.2658 12.2658 12.9609 12.9609 13.2839 13.2839 13.4052 13.4052 13.8630 13.8630 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 0.4330-0.3000 ( 6630 PWs) bands (ev): -44.7630 -44.7630 -44.7630 -44.7630 -21.5252 -21.5252 -21.5252 -21.5252 -20.9120 -20.9120 -20.9120 -20.9120 -20.8256 -20.8256 -20.8256 -20.8256 0.1131 0.1131 0.1131 0.1131 6.2642 6.2642 6.2642 6.2642 8.6643 8.6643 8.6643 8.6643 9.2347 9.2347 9.2347 9.2347 11.6113 11.6113 11.6113 11.6113 13.0929 13.0929 13.0929 13.0929 13.6334 13.6334 13.6334 13.6334 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 ( 6656 PWs) bands (ev): -44.7698 -44.7698 -44.7554 -44.7554 -21.5409 -21.5409 -21.5188 -21.5188 -20.9288 -20.9288 -20.9059 -20.9059 -20.8791 -20.8791 -20.7633 -20.7633 0.2994 0.2994 0.3063 0.3063 5.6473 5.6473 7.1862 7.1862 7.9450 7.9450 8.0172 8.0172 8.7418 8.7418 9.5476 9.5476 10.6065 10.6065 12.4652 12.4652 13.1047 13.1047 13.2524 13.2524 13.3785 13.3785 13.6786 13.6786 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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1500 ( 6634 PWs) bands (ev): -44.7677 -44.7677 -44.7575 -44.7575 -21.5365 -21.5365 -21.5209 -21.5209 -20.9251 -20.9251 -20.9081 -20.9081 -20.8648 -20.8648 -20.7820 -20.7820 0.3109 0.3109 0.3149 0.3149 5.6608 5.6608 6.5271 6.5271 8.2303 8.2303 8.4912 8.4912 8.8987 8.8987 9.4166 9.4166 10.8966 10.8966 12.2483 12.2483 13.2941 13.2941 13.3287 13.3287 13.4480 13.4480 13.7114 13.7114 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 = 0.0000-0.5774-0.3000 ( 6636 PWs) bands (ev): -44.7626 -44.7626 -44.7626 -44.7626 -21.5276 -21.5276 -21.5276 -21.5276 -20.9162 -20.9162 -20.9162 -20.9162 -20.8252 -20.8252 -20.8252 -20.8252 0.3230 0.3230 0.3230 0.3230 5.8966 5.8966 5.8966 5.8966 8.6169 8.6169 8.6169 8.6169 9.1596 9.1596 9.1596 9.1596 11.6081 11.6081 11.6081 11.6081 13.3919 13.3919 13.3919 13.3919 13.6319 13.6319 13.6319 13.6319 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 ( 6629 PWs) bands (ev): -44.7716 -44.7716 -44.7572 -44.7572 -21.5344 -21.5344 -21.5059 -21.5059 -20.9098 -20.9098 -20.8899 -20.8899 -20.8824 -20.8824 -20.7628 -20.7628 -1.0289 -1.0289 0.3585 0.3585 5.9758 5.9758 7.9759 7.9759 8.6037 8.6037 8.8146 8.8146 9.6890 9.6890 10.0313 10.0313 11.2022 11.2022 12.4957 12.4957 12.8846 12.8846 12.9982 12.9982 13.1565 13.1565 13.4652 13.4652 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 0.9758 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1500 ( 6624 PWs) bands (ev): -44.7695 -44.7695 -44.7593 -44.7593 -21.5290 -21.5290 -21.5089 -21.5089 -20.9067 -20.9067 -20.8916 -20.8916 -20.8677 -20.8677 -20.7821 -20.7821 -0.8675 -0.8675 0.0956 0.0956 6.3824 6.3824 8.1678 8.1678 8.2508 8.2508 8.9498 8.9498 9.4753 9.4753 9.8388 9.8388 11.6792 11.6792 12.2094 12.2094 12.5569 12.5569 12.9069 12.9069 13.3225 13.3225 14.0205 14.0205 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 0.3098 0.3098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3000 ( 6660 PWs) bands (ev): -44.7644 -44.7644 -44.7644 -44.7644 -21.5178 -21.5178 -21.5177 -21.5177 -20.8990 -20.8990 -20.8990 -20.8990 -20.8265 -20.8265 -20.8265 -20.8265 -0.4333 -0.4333 -0.4326 -0.4326 7.2676 7.2676 7.2679 7.2679 8.8698 8.8698 8.9386 8.9386 9.3405 9.3405 9.4238 9.4238 12.1069 12.1069 12.1181 12.1181 12.4534 12.4534 12.4564 12.4564 13.6079 13.6079 13.6560 13.6560 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 0.9989 0.9989 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6639 PWs) bands (ev): -44.7705 -44.7705 -44.7561 -44.7561 -21.5381 -21.5381 -21.5133 -21.5133 -20.9210 -20.9210 -20.8985 -20.8985 -20.8814 -20.8814 -20.7632 -20.7632 -0.4486 -0.4486 0.4576 0.4576 6.6740 6.6740 7.0378 7.0378 7.5884 7.5884 8.5614 8.5614 8.9317 8.9317 9.3256 9.3256 11.3376 11.3376 12.7807 12.7807 12.9079 12.9079 13.1615 13.1615 13.3243 13.3243 13.4317 13.4317 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 0.1500 ( 6635 PWs) bands (ev): -44.7684 -44.7684 -44.7582 -44.7582 -21.5333 -21.5333 -21.5158 -21.5158 -20.9174 -20.9174 -20.9009 -20.9009 -20.8665 -20.8665 -20.7822 -20.7822 -0.3306 -0.3306 0.3076 0.3076 6.5159 6.5159 7.0062 7.0062 7.9567 7.9567 8.6718 8.6718 8.9341 8.9341 9.2837 9.2837 11.5581 11.5581 12.3329 12.3329 12.6723 12.6723 13.0841 13.0841 13.4425 13.4425 13.9172 13.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3000 ( 6632 PWs) bands (ev): -44.7633 -44.7633 -44.7633 -44.7633 -21.5235 -21.5235 -21.5233 -21.5233 -20.9091 -20.9091 -20.9089 -20.9089 -20.8260 -20.8260 -20.8260 -20.8260 -0.0283 -0.0283 -0.0261 -0.0261 6.6401 6.6401 6.6552 6.6552 8.6138 8.6138 8.6446 8.6446 9.0501 9.0501 9.0549 9.0549 11.8686 11.8686 11.8770 11.8770 12.7501 12.7501 12.7557 12.7557 13.6957 13.6957 13.7359 13.7359 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 ( 6635 PWs) bands (ev): -44.7698 -44.7698 -44.7554 -44.7554 -21.5408 -21.5408 -21.5186 -21.5186 -20.9288 -20.9288 -20.9047 -20.9047 -20.8804 -20.8804 -20.7635 -20.7635 0.1476 0.1476 0.4529 0.4529 5.9326 5.9326 7.1512 7.1512 7.6617 7.6617 8.3156 8.3156 8.5137 8.5137 8.8318 8.8318 11.4088 11.4088 12.5933 12.5933 13.1398 13.1398 13.1704 13.1704 13.3272 13.3272 13.6099 13.6099 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 0.0299 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1500 ( 6630 PWs) bands (ev): -44.7677 -44.7677 -44.7575 -44.7575 -21.5364 -21.5364 -21.5208 -21.5208 -20.9250 -20.9250 -20.9075 -20.9075 -20.8655 -20.8655 -20.7822 -20.7822 0.1977 0.1977 0.4146 0.4146 5.9313 5.9313 6.6247 6.6247 8.0385 8.0385 8.4806 8.4806 8.6651 8.6651 8.8908 8.8908 11.4934 11.4934 12.3155 12.3155 13.0387 13.0387 13.3565 13.3565 13.4489 13.4489 13.7123 13.7123 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 0.5052-0.3000 ( 6630 PWs) bands (ev): -44.7626 -44.7626 -44.7626 -44.7626 -21.5276 -21.5276 -21.5273 -21.5273 -20.9161 -20.9161 -20.9159 -20.9159 -20.8256 -20.8256 -20.8255 -20.8255 0.3101 0.3101 0.3137 0.3137 6.1018 6.1018 6.1247 6.1247 8.3254 8.3254 8.4718 8.4718 8.8609 8.8609 8.9676 8.9676 11.8183 11.8183 11.8232 11.8232 13.2343 13.2343 13.2429 13.2429 13.5256 13.5256 13.5402 13.5402 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 ( 6628 PWs) bands (ev): -44.7698 -44.7698 -44.7554 -44.7554 -21.5407 -21.5407 -21.5185 -21.5185 -20.9288 -20.9288 -20.9034 -20.9034 -20.8818 -20.8818 -20.7637 -20.7637 0.0825 0.0825 0.5129 0.5129 6.4593 6.4593 6.9571 6.9571 7.5090 7.5090 7.8435 7.8435 8.4646 8.4646 8.8299 8.8299 11.8955 11.8955 12.8033 12.8033 13.0323 13.0323 13.0724 13.0724 13.2976 13.2976 13.5874 13.5876 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 0.1500 ( 6628 PWs) bands (ev): -44.7677 -44.7677 -44.7575 -44.7575 -21.5363 -21.5363 -21.5206 -21.5206 -20.9250 -20.9250 -20.9068 -20.9068 -20.8663 -20.8663 -20.7824 -20.7824 0.1468 0.1468 0.4519 0.4519 6.4375 6.4375 6.6107 6.6107 7.6763 7.6763 8.2012 8.2012 8.4634 8.4634 8.8449 8.8449 11.9982 11.9982 12.3757 12.3757 12.7430 12.7430 13.3531 13.3531 13.4560 13.4560 13.6711 13.6711 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 0.4330-0.3000 ( 6614 PWs) bands (ev): -44.7626 -44.7626 -44.7626 -44.7626 -21.5275 -21.5275 -21.5272 -21.5272 -20.9159 -20.9159 -20.9156 -20.9156 -20.8259 -20.8259 -20.8258 -20.8258 0.2984 0.2984 0.3035 0.3035 6.3855 6.3855 6.4407 6.4407 7.8912 7.8912 8.0631 8.0631 8.7808 8.7808 8.8744 8.8744 12.0467 12.0467 12.0492 12.0492 13.0205 13.0205 13.0285 13.0285 13.5004 13.5004 13.5160 13.5160 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 ( 6626 PWs) bands (ev): -44.7694 -44.7694 -44.7551 -44.7551 -21.5418 -21.5418 -21.5206 -21.5206 -20.9320 -20.9320 -20.9054 -20.9054 -20.8821 -20.8821 -20.7638 -20.7638 0.4160 0.4160 0.4643 0.4643 6.1187 6.1187 6.9333 6.9333 7.3673 7.3673 8.0721 8.0721 8.1848 8.1848 8.6383 8.6383 12.1899 12.1899 12.7882 12.7882 13.0166 13.0166 13.0927 13.0927 13.0977 13.0977 13.5593 13.5593 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 0.1500 ( 6618 PWs) bands (ev): -44.7673 -44.7673 -44.7572 -44.7572 -21.5375 -21.5375 -21.5226 -21.5226 -20.9281 -20.9281 -20.9091 -20.9091 -20.8664 -20.8664 -20.7826 -20.7826 0.4277 0.4277 0.4625 0.4625 6.2060 6.2060 6.7053 6.7053 7.2412 7.2412 8.1466 8.1466 8.4557 8.4557 8.6244 8.6244 12.1799 12.1799 12.4545 12.4545 12.8200 12.8200 13.2890 13.2890 13.4720 13.4720 13.5631 13.5631 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3000 ( 6630 PWs) bands (ev): -44.7623 -44.7623 -44.7623 -44.7623 -21.5291 -21.5291 -21.5288 -21.5288 -20.9187 -20.9187 -20.9184 -20.9184 -20.8259 -20.8259 -20.8258 -20.8258 0.4468 0.4468 0.4533 0.4533 6.3412 6.3412 6.4424 6.4424 7.4436 7.4436 7.6708 7.6708 8.7369 8.7369 8.8403 8.8403 12.1526 12.1526 12.1537 12.1537 13.0912 13.0912 13.1067 13.1067 13.5852 13.5852 13.5936 13.5936 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 12.5460 ev ! total energy = -287.99462084 Ry Harris-Foulkes estimate = -287.99462084 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.55809760 Ry hartree contribution = 64.77853694 Ry xc contribution = -62.41224459 Ry ewald contribution = -188.80261593 Ry smearing contrib. (-TS) = -0.00019966 Ry convergence has been achieved in 8 iterations Writing output data file TiTe.save init_run : 0.93s CPU 1.01s WALL ( 1 calls) electrons : 38.70s CPU 44.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.83s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.46s CPU 34.98s WALL ( 9 calls) sum_band : 3.76s CPU 3.84s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.47s CPU 0.48s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 570 calls) cegterg : 32.49s CPU 32.90s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.58s WALL ( 270 calls) addusdens : 0.18s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 19.72s CPU 19.98s WALL ( 1660 calls) s_psi : 0.86s CPU 0.88s WALL ( 1660 calls) g_psi : 0.04s CPU 0.07s WALL ( 1360 calls) cdiaghg : 8.65s CPU 8.80s WALL ( 1600 calls) cegterg:over : 1.20s CPU 1.21s WALL ( 1360 calls) cegterg:upda : 1.29s CPU 1.34s WALL ( 1360 calls) cegterg:last : 0.39s CPU 0.37s WALL ( 302 calls) cdiaghg:chol : 0.55s CPU 0.52s WALL ( 1600 calls) cdiaghg:inve : 0.30s CPU 0.28s WALL ( 1600 calls) cdiaghg:para : 0.48s CPU 0.51s WALL ( 3200 calls) Called by h_psi: h_psi:vloc : 16.93s CPU 17.17s WALL ( 1660 calls) h_psi:vnl : 2.72s CPU 2.73s WALL ( 1660 calls) add_vuspsi : 1.34s CPU 1.40s WALL ( 1660 calls) General routines calbec : 1.69s CPU 1.65s WALL ( 1930 calls) fft : 0.03s CPU 0.04s WALL ( 173 calls) fftw : 18.28s CPU 18.72s WALL ( 183820 calls) Parallel routines fft_scatter : 6.21s CPU 6.22s WALL ( 183993 calls) PWSCF : 42.07s CPU 50.81s WALL This run was terminated on: 21:17:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=