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 9 1476 1476 224 Max 33 33 11 1485 1485 229 Sum 1159 1159 337 53199 53199 8101 bravais-lattice index = 14 lattice parameter (alat) = 7.2943 a.u. unit-cell volume = 550.7599 (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)= 7.294342 celldm(2)= 1.000000 celldm(3)= 1.638601 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 1.638601 ) 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 0.610277 ) 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 ) ( -0.8193005 ) 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 ) ( 0.8193005 ) 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 ) ( -0.8193005 ) 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 ) ( -0.8193005 ) 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 ) ( 0.8193005 ) 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 ) ( 0.8193005 ) 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 ) ( 0.8193005 ) 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 ) ( -0.8193005 ) 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 ) ( 0.8193005 ) 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 ) ( 0.8193005 ) 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 ) ( -0.8193005 ) 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 ) ( -0.8193005 ) 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 0.1525692), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3051383), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1525692), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3051383), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1525692), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3051383), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1525692), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3051383), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1525692), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3051383), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1525692), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3051383), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1525692), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3051383), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1525692), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3051383), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1525692), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3051383), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1525692), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3051383), 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: 53199 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 400, 44) NL pseudopotentials 0.42 Mb ( 200, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1476) G-vector shells 0.00 Mb ( 645) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 400, 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 2.5 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.42E-05, avg # of iterations = 9.0 total cpu time spent up to now is 21.7 secs total energy = -287.86970150 Ry Harris-Foulkes estimate = -287.87882008 Ry estimated scf accuracy < 0.02204561 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 2.2 total cpu time spent up to now is 25.0 secs total energy = -287.87208679 Ry Harris-Foulkes estimate = -287.87253352 Ry estimated scf accuracy < 0.00153918 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 5.4 total cpu time spent up to now is 30.0 secs total energy = -287.87214417 Ry Harris-Foulkes estimate = -287.87306935 Ry estimated scf accuracy < 0.00204152 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 3.9 total cpu time spent up to now is 33.7 secs total energy = -287.87262741 Ry Harris-Foulkes estimate = -287.87269722 Ry estimated scf accuracy < 0.00021292 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-07, avg # of iterations = 3.1 total cpu time spent up to now is 37.0 secs total energy = -287.87266610 Ry Harris-Foulkes estimate = -287.87266678 Ry estimated scf accuracy < 0.00000248 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-09, avg # of iterations = 5.5 total cpu time spent up to now is 41.7 secs total energy = -287.87266978 Ry Harris-Foulkes estimate = -287.87266994 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.2 total cpu time spent up to now is 44.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6665 PWs) bands (ev): -44.7042 -44.7042 -44.7006 -44.7006 -21.4646 -21.4646 -21.4445 -21.4445 -20.8458 -20.8458 -20.8120 -20.8120 -20.7716 -20.7716 -20.7707 -20.7707 -1.8487 -1.8487 0.4737 0.4737 4.7630 4.7630 8.7334 8.7334 9.1829 9.1829 10.2510 10.2510 10.7297 10.7297 11.6420 11.6420 12.0411 12.0411 12.0601 12.0601 12.1685 12.1685 12.1708 12.1708 12.9843 12.9843 13.3712 13.3712 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 k = 0.0000 0.0000 0.1526 ( 6646 PWs) bands (ev): -44.7037 -44.7037 -44.7011 -44.7011 -21.4615 -21.4615 -21.4473 -21.4473 -20.8410 -20.8410 -20.8171 -20.8171 -20.7714 -20.7714 -20.7709 -20.7709 -1.6234 -1.6234 -0.0793 -0.0793 5.7301 5.7301 8.8396 8.8396 9.3095 9.3095 9.8703 9.8703 10.2811 10.2811 10.2833 10.2833 12.3579 12.3579 12.3589 12.3589 12.4852 12.4852 12.5094 12.5094 13.1344 13.1344 13.4168 13.4168 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 k = 0.0000 0.0000-0.3051 ( 6706 PWs) bands (ev): -44.7024 -44.7024 -44.7024 -44.7024 -21.4543 -21.4543 -21.4543 -21.4543 -20.8292 -20.8292 -20.8292 -20.8292 -20.7711 -20.7711 -20.7711 -20.7711 -0.9805 -0.9805 -0.9805 -0.9805 7.8028 7.8028 7.8028 7.8028 9.3291 9.3291 9.3291 9.3291 9.6892 9.6892 9.6892 9.6892 12.7254 12.7254 12.7254 12.7254 12.7289 12.7289 12.7289 12.7289 13.3782 13.3782 13.3782 13.3782 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 0.1710 0.1710 0.1710 0.1710 0.1378 0.1378 0.1378 0.1378 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6640 PWs) bands (ev): -44.7037 -44.7037 -44.7003 -44.7003 -21.4655 -21.4655 -21.4466 -21.4466 -20.8456 -20.8456 -20.8137 -20.8137 -20.7755 -20.7755 -20.7744 -20.7744 -1.7009 -1.7009 0.5531 0.5531 4.9150 4.9150 8.2219 8.2219 9.0425 9.0425 9.7324 9.7324 10.2136 10.2136 11.6824 11.6824 11.9169 11.9169 12.0116 12.0116 12.1977 12.1977 12.5006 12.5006 13.4814 13.4814 13.6203 13.6203 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 k = 0.0000 0.1443 0.1526 ( 6670 PWs) bands (ev): -44.7032 -44.7032 -44.7008 -44.7008 -21.4626 -21.4626 -21.4493 -21.4493 -20.8411 -20.8411 -20.8186 -20.8186 -20.7753 -20.7753 -20.7745 -20.7745 -1.4809 -1.4809 0.0215 0.0215 5.8565 5.8565 8.3658 8.3658 9.1457 9.1457 9.4142 9.4142 9.9363 9.9363 10.3091 10.3091 12.0622 12.0622 12.3017 12.3017 12.6448 12.6448 12.7693 12.7693 13.3329 13.3329 13.4061 13.4061 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 0.9873 0.9873 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3051 ( 6694 PWs) bands (ev): -44.7020 -44.7020 -44.7020 -44.7020 -21.4559 -21.4559 -21.4559 -21.4559 -20.8300 -20.8300 -20.8300 -20.8300 -20.7749 -20.7749 -20.7749 -20.7749 -0.8539 -0.8539 -0.8539 -0.8539 7.8646 7.8646 7.8646 7.8646 8.8955 8.8955 8.8955 8.8955 9.4968 9.4968 9.4968 9.4968 12.5924 12.5924 12.5924 12.5924 12.6887 12.6887 12.6887 12.6887 13.2485 13.2485 13.2485 13.2485 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 0.9997 0.9997 0.9997 0.9997 0.7548 0.7548 0.7548 0.7548 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6650 PWs) bands (ev): -44.7025 -44.7025 -44.6995 -44.6995 -21.4675 -21.4675 -21.4522 -21.4522 -20.8449 -20.8449 -20.8191 -20.8191 -20.7851 -20.7851 -20.7819 -20.7819 -1.3058 -1.3058 0.7643 0.7643 5.3019 5.3019 6.9877 6.9877 8.6345 8.6345 9.0597 9.0597 9.4900 9.4900 11.0827 11.0827 11.8416 11.8416 12.4152 12.4152 12.5995 12.5995 12.9085 12.9085 13.3573 13.3573 14.1348 14.1350 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1526 ( 6663 PWs) bands (ev): -44.7021 -44.7021 -44.7000 -44.7000 -21.4653 -21.4653 -21.4544 -21.4544 -20.8413 -20.8413 -20.8231 -20.8231 -20.7846 -20.7846 -20.7822 -20.7822 -1.1007 -1.1007 0.2875 0.2875 6.1758 6.1758 7.1673 7.1673 8.3190 8.3190 9.0969 9.0969 9.4216 9.4216 10.2947 10.2947 11.6617 11.6617 12.5525 12.5525 12.6967 12.6967 12.9887 12.9887 13.1096 13.1096 13.9222 13.9222 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 0.6297 0.6297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3051 ( 6680 PWs) bands (ev): -44.7010 -44.7010 -44.7010 -44.7010 -21.4598 -21.4598 -21.4598 -21.4598 -20.8324 -20.8324 -20.8324 -20.8324 -20.7832 -20.7832 -20.7832 -20.7832 -0.5177 -0.5177 -0.5177 -0.5177 7.5923 7.5923 7.5923 7.5923 8.2121 8.2121 8.2121 8.2121 9.2902 9.2902 9.2902 9.2902 12.1869 12.1869 12.1869 12.1869 12.7530 12.7530 12.7530 12.7530 13.3801 13.3801 13.3801 13.3801 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 0.0265 0.0265 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6652 PWs) bands (ev): -44.7012 -44.7012 -44.6989 -44.6989 -21.4691 -21.4691 -21.4585 -21.4585 -20.8430 -20.8430 -20.8271 -20.8271 -20.7945 -20.7945 -20.7879 -20.7879 -0.8334 -0.8334 1.0117 1.0117 5.6325 5.6325 5.9761 5.9761 7.6685 7.6685 9.0125 9.0125 9.1049 9.1049 10.6437 10.6437 11.7521 11.7521 12.9167 12.9167 13.0997 13.0997 13.1104 13.1104 13.1453 13.1453 13.7549 13.7549 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 0.4330 0.1526 ( 6669 PWs) bands (ev): -44.7008 -44.7008 -44.6992 -44.6992 -21.4676 -21.4676 -21.4601 -21.4601 -20.8409 -20.8409 -20.8297 -20.8297 -20.7932 -20.7932 -20.7884 -20.7884 -0.6482 -0.6482 0.5965 0.5965 6.0662 6.0662 6.5130 6.5130 7.3548 7.3548 9.0285 9.0285 9.0777 9.0777 10.1649 10.1649 11.5457 11.5457 12.6150 12.6150 12.9400 12.9400 13.1748 13.1748 13.2422 13.2422 13.9651 13.9651 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3051 ( 6634 PWs) bands (ev): -44.7000 -44.7000 -44.7000 -44.7000 -21.4639 -21.4639 -21.4639 -21.4639 -20.8356 -20.8356 -20.8356 -20.8356 -20.7905 -20.7905 -20.7905 -20.7905 -0.1223 -0.1223 -0.1223 -0.1223 6.6121 6.6121 6.6121 6.6121 8.3223 8.3223 8.3223 8.3223 9.1137 9.1137 9.1137 9.1137 11.9588 11.9588 11.9588 11.9588 13.0068 13.0068 13.0068 13.0068 13.6241 13.6241 13.6241 13.6241 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 ( 6636 PWs) bands (ev): -44.7006 -44.7006 -44.6987 -44.6987 -21.4694 -21.4694 -21.4616 -21.4616 -20.8408 -20.8408 -20.8322 -20.8322 -20.7982 -20.7982 -20.7899 -20.7899 -0.6034 -0.6034 1.1286 1.1286 5.3575 5.3575 5.9799 5.9799 7.2937 7.2937 8.8480 8.8480 9.1238 9.1238 10.4902 10.4902 11.7287 11.7287 13.1499 13.1499 13.1880 13.1880 13.4078 13.4078 13.5238 13.5238 13.5554 13.5555 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 = 0.0000-0.5774 0.1526 ( 6658 PWs) bands (ev): -44.7003 -44.7003 -44.6989 -44.6989 -21.4683 -21.4683 -21.4628 -21.4628 -20.8399 -20.8399 -20.8338 -20.8338 -20.7966 -20.7966 -20.7906 -20.7906 -0.4289 -0.4289 0.7420 0.7420 5.6235 5.6235 6.5881 6.5881 7.0328 7.0328 8.8928 8.8928 9.0611 9.0611 10.0842 10.0842 11.5645 11.5645 12.6991 12.6991 13.1056 13.1056 13.3379 13.3379 13.5161 13.5161 13.7222 13.7222 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 0.5883 0.5883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3051 ( 6640 PWs) bands (ev): -44.6996 -44.6996 -44.6996 -44.6996 -21.4656 -21.4656 -21.4656 -21.4656 -20.8373 -20.8373 -20.8373 -20.8373 -20.7931 -20.7931 -20.7931 -20.7931 0.0667 0.0667 0.0667 0.0667 6.1932 6.1932 6.1932 6.1932 8.3769 8.3769 8.3769 8.3769 9.0467 9.0467 9.0467 9.0467 11.9563 11.9563 11.9563 11.9563 13.1868 13.1868 13.1868 13.1868 13.6192 13.6192 13.6192 13.6192 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 ( 6667 PWs) bands (ev): -44.7028 -44.7028 -44.6997 -44.6997 -21.4670 -21.4670 -21.4505 -21.4505 -20.8451 -20.8451 -20.8172 -20.8172 -20.7823 -20.7823 -20.7801 -20.7801 -1.4286 -1.4286 0.6991 0.6991 5.1863 5.1863 7.3953 7.3953 8.9106 8.9106 9.0206 9.0206 9.5541 9.5541 11.3145 11.3145 11.8687 11.8687 12.1885 12.1885 12.5291 12.5291 12.9116 12.9116 13.4793 13.4793 14.1474 14.1474 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 = 0.1250 0.2165 0.1526 ( 6650 PWs) bands (ev): -44.7024 -44.7024 -44.7002 -44.7002 -21.4645 -21.4645 -21.4528 -21.4528 -20.8412 -20.8412 -20.8215 -20.8215 -20.7823 -20.7823 -20.7798 -20.7798 -1.2187 -1.2187 0.2057 0.2057 6.0809 6.0809 7.5682 7.5682 8.7038 8.7038 8.9818 8.9818 9.3977 9.3977 10.4202 10.4202 11.6351 11.6351 12.6106 12.6106 12.6804 12.6804 12.9658 12.9658 13.2389 13.2389 13.7314 13.7314 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 0.9990 0.9990 0.8499 0.8499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3051 ( 6670 PWs) bands (ev): -44.7013 -44.7013 -44.7013 -44.7013 -21.4592 -21.4591 -21.4581 -21.4581 -20.8323 -20.8323 -20.8309 -20.8309 -20.7822 -20.7822 -20.7797 -20.7797 -0.6219 -0.6219 -0.6213 -0.6213 7.8327 7.8327 7.8594 7.8594 8.2773 8.2773 8.2800 8.2800 9.2468 9.2468 9.2613 9.2613 12.2666 12.2666 12.2891 12.2891 12.8358 12.8358 12.8370 12.8370 13.2529 13.2529 13.2548 13.2548 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 = 0.1250 0.3608-0.0000 ( 6661 PWs) bands (ev): -44.7015 -44.7015 -44.6991 -44.6991 -21.4688 -21.4688 -21.4564 -21.4564 -20.8435 -20.8435 -20.8237 -20.8237 -20.7921 -20.7921 -20.7870 -20.7870 -0.9869 -0.9869 0.9341 0.9341 5.5889 5.5889 6.3911 6.3911 8.0831 8.0831 8.6106 8.6106 8.9354 8.9354 11.0361 11.0361 11.6931 11.6931 12.6031 12.6031 13.0381 13.0381 13.2934 13.2934 13.3061 13.3061 13.6694 13.6694 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1526 ( 6663 PWs) bands (ev): -44.7012 -44.7012 -44.6994 -44.6994 -21.4671 -21.4671 -21.4581 -21.4581 -20.8410 -20.8410 -20.8268 -20.8268 -20.7920 -20.7920 -20.7865 -20.7865 -0.7946 -0.7946 0.4993 0.4993 6.4027 6.4027 6.5775 6.5775 7.7659 7.7659 8.6551 8.6551 8.8812 8.8812 10.4017 10.4017 11.4867 11.4867 12.6337 12.6337 13.0048 13.0048 13.1766 13.1766 13.2972 13.2972 13.9145 13.9145 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 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3051 ( 6668 PWs) bands (ev): -44.7003 -44.7003 -44.7003 -44.7003 -21.4639 -21.4639 -21.4614 -21.4614 -20.8357 -20.8357 -20.8325 -20.8325 -20.7919 -20.7919 -20.7861 -20.7861 -0.2496 -0.2496 -0.2477 -0.2477 7.0289 7.0289 7.0914 7.0914 8.2303 8.2303 8.2635 8.2635 8.8922 8.8922 8.9121 8.9121 12.0476 12.0476 12.0888 12.0888 13.0956 13.0956 13.0961 13.0961 13.4834 13.4834 13.4873 13.4873 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 ( 6649 PWs) bands (ev): -44.7005 -44.7005 -44.6988 -44.6988 -21.4696 -21.4696 -21.4612 -21.4612 -20.8406 -20.8406 -20.8305 -20.8305 -20.7991 -20.7991 -20.7911 -20.7911 -0.6159 -0.6159 1.1273 1.1273 5.6079 5.6079 5.9749 5.9749 7.4411 7.4411 8.3642 8.3642 8.6237 8.6237 10.9753 10.9753 11.5768 11.5768 13.0352 13.0352 13.2013 13.2013 13.4708 13.4708 13.4737 13.4737 13.5694 13.5694 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 0.5052 0.1526 ( 6643 PWs) bands (ev): -44.7002 -44.7002 -44.6990 -44.6990 -21.4687 -21.4687 -21.4622 -21.4622 -20.8398 -20.8398 -20.8320 -20.8320 -20.7987 -20.7987 -20.7906 -20.7906 -0.4399 -0.4399 0.7391 0.7391 5.8670 5.8670 6.6129 6.6129 7.1599 7.1599 8.4137 8.4137 8.6104 8.6104 10.2932 10.2932 11.6526 11.6526 12.7254 12.7254 13.2076 13.2076 13.3109 13.3109 13.5276 13.5276 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 0.1717 0.1717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3051 ( 6650 PWs) bands (ev): -44.6996 -44.6996 -44.6996 -44.6996 -21.4673 -21.4673 -21.4637 -21.4637 -20.8385 -20.8385 -20.8341 -20.8341 -20.7982 -20.7982 -20.7902 -20.7902 0.0578 0.0578 0.0615 0.0615 6.3576 6.3576 6.4285 6.4285 8.2555 8.2555 8.3205 8.3205 8.7192 8.7192 8.7199 8.7199 12.1206 12.1206 12.1679 12.1679 13.2647 13.2647 13.2754 13.2754 13.5488 13.5488 13.5622 13.5622 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 ( 6632 PWs) bands (ev): -44.7004 -44.7004 -44.6988 -44.6988 -21.4698 -21.4698 -21.4609 -21.4609 -20.8403 -20.8403 -20.8286 -20.8286 -20.8002 -20.8002 -20.7924 -20.7924 -0.6282 -0.6282 1.1261 1.1261 5.8871 5.8871 6.0593 6.0593 7.6624 7.6624 7.6740 7.6740 8.3176 8.3176 11.3253 11.3253 11.4875 11.4875 12.8922 12.8922 13.0194 13.0195 13.4858 13.4858 13.5833 13.5834 13.8067 13.8069 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 0.1526 ( 6652 PWs) bands (ev): -44.7002 -44.7002 -44.6991 -44.6991 -21.4690 -21.4690 -21.4618 -21.4618 -20.8396 -20.8396 -20.8301 -20.8301 -20.8009 -20.8009 -20.7908 -20.7908 -0.4507 -0.4507 0.7362 0.7362 6.2246 6.2246 6.6259 6.6259 7.3431 7.3431 7.8305 7.8305 8.2418 8.2418 10.4297 10.4297 11.6487 11.6487 12.7540 12.7540 13.2144 13.2144 13.4126 13.4126 13.5591 13.5592 13.6820 13.6820 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 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3051 ( 6644 PWs) bands (ev): -44.6996 -44.6996 -44.6996 -44.6996 -21.4680 -21.4680 -21.4629 -21.4629 -20.8386 -20.8386 -20.8319 -20.8319 -20.8013 -20.8013 -20.7894 -20.7894 0.0500 0.0500 0.0553 0.0553 6.6030 6.6030 6.7568 6.7568 7.8854 7.8854 8.0519 8.0519 8.5684 8.5684 8.5857 8.5857 12.2053 12.2053 12.2631 12.2631 13.3563 13.3563 13.3702 13.3702 13.5782 13.5782 13.5824 13.5824 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 ( 6632 PWs) bands (ev): -44.6997 -44.6997 -44.6990 -44.6990 -21.4701 -21.4701 -21.4629 -21.4629 -20.8378 -20.8378 -20.8311 -20.8311 -20.8043 -20.8043 -20.7946 -20.7946 -0.4647 -0.4647 1.2137 1.2137 5.9504 5.9504 6.0859 6.0859 7.1548 7.1548 7.5102 7.5102 8.0802 8.0802 11.3208 11.3208 11.7088 11.7088 12.6382 12.6382 13.1993 13.1993 13.4037 13.4037 13.6365 13.6365 14.1437 14.1439 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1526 ( 6631 PWs) bands (ev): -44.6996 -44.6996 -44.6991 -44.6991 -21.4699 -21.4699 -21.4632 -21.4632 -20.8387 -20.8387 -20.8313 -20.8313 -20.8050 -20.8050 -20.7926 -20.7926 -0.2940 -0.2940 0.8436 0.8436 6.1653 6.1653 6.6913 6.6913 7.0948 7.0948 7.5129 7.5129 7.9809 7.9809 10.3858 10.3858 11.9991 11.9991 12.7059 12.7059 13.0661 13.0661 13.3398 13.3399 13.6273 13.6273 13.8787 13.8788 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 0.4654 0.4654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3051 ( 6624 PWs) bands (ev): -44.6993 -44.6993 -44.6993 -44.6993 -21.4697 -21.4697 -21.4636 -21.4636 -20.8396 -20.8396 -20.8313 -20.8313 -20.8055 -20.8055 -20.7909 -20.7909 0.1859 0.1859 0.1931 0.1931 6.4528 6.4528 6.6764 6.6764 7.5443 7.5443 7.7827 7.7827 8.5799 8.5799 8.5955 8.5955 12.4606 12.4606 12.5281 12.5281 13.1142 13.1142 13.1158 13.1158 13.4903 13.4903 13.4979 13.4979 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 the Fermi energy is 12.7040 ev ! total energy = -287.87266988 Ry Harris-Foulkes estimate = -287.87266988 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.30916592 Ry hartree contribution = 63.75417680 Ry xc contribution = -62.48523498 Ry ewald contribution = -189.83205149 Ry smearing contrib. (-TS) = -0.00039429 Ry convergence has been achieved in 7 iterations Writing output data file TiTe.save init_run : 0.98s CPU 1.42s WALL ( 1 calls) electrons : 37.36s CPU 42.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.44s CPU 33.92s WALL ( 8 calls) sum_band : 3.49s CPU 3.54s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.42s CPU 0.43s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 510 calls) cegterg : 31.73s CPU 32.15s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.51s WALL ( 240 calls) addusdens : 0.16s CPU 0.17s WALL ( 8 calls) Called by *egterg: h_psi : 19.78s CPU 20.20s WALL ( 1545 calls) s_psi : 0.77s CPU 0.80s WALL ( 1545 calls) g_psi : 0.03s CPU 0.06s WALL ( 1275 calls) cdiaghg : 8.78s CPU 8.13s WALL ( 1485 calls) cegterg:over : 1.11s CPU 1.19s WALL ( 1275 calls) cegterg:upda : 1.04s CPU 1.29s WALL ( 1275 calls) cegterg:last : 0.32s CPU 0.40s WALL ( 289 calls) cdiaghg:chol : 0.35s CPU 0.48s WALL ( 1485 calls) cdiaghg:inve : 0.23s CPU 0.26s WALL ( 1485 calls) cdiaghg:para : 0.42s CPU 0.47s WALL ( 2970 calls) Called by h_psi: h_psi:vloc : 16.92s CPU 17.54s WALL ( 1545 calls) h_psi:vnl : 2.80s CPU 2.59s WALL ( 1545 calls) add_vuspsi : 1.61s CPU 1.30s WALL ( 1545 calls) General routines calbec : 1.43s CPU 1.57s WALL ( 1785 calls) fft : 0.04s CPU 0.04s WALL ( 154 calls) fftw : 18.32s CPU 18.97s WALL ( 173852 calls) Parallel routines fft_scatter : 6.22s CPU 6.69s WALL ( 174006 calls) PWSCF : 40.83s CPU 47.39s WALL This run was terminated on: 21:17:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=