Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17: 6 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 20 5 4282 682 105 Max 69 21 6 4289 707 114 Sum 2479 745 211 154299 25083 3969 bravais-lattice index = 14 lattice parameter (alat) = 7.4493 a.u. unit-cell volume = 556.3363 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.449300 celldm(2)= 1.000000 celldm(3)= 1.554033 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 1.554033 ) 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 0.643487 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7770167 ) 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 ) ( 0.7770167 ) 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 ) ( -0.7770167 ) 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 ) ( -0.7770167 ) 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 ) ( 0.7770167 ) 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 ) ( 0.7770167 ) 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 ) ( 0.7770167 ) 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 ) ( -0.7770167 ) 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 ) ( 0.7770167 ) 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 ) ( 0.7770167 ) 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 ) ( -0.7770167 ) 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 ) ( -0.7770167 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1608717), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3217434), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1608717), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3217434), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1608717), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3217434), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1608717), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3217434), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1608717), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3217434), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1608717), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3217434), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1608717), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3217434), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1608717), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3217434), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 154299 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 25083 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 200, 46) NL pseudopotentials 0.21 Mb ( 100, 136) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4287) G-vector shells 0.02 Mb ( 1978) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 200, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 37.99775, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 2.5 total cpu time spent up to now is 7.3 secs total energy = -348.00492777 Ry Harris-Foulkes estimate = -348.18486813 Ry estimated scf accuracy < 0.23366687 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 4.5 total cpu time spent up to now is 10.7 secs total energy = -347.95441259 Ry Harris-Foulkes estimate = -348.40961796 Ry estimated scf accuracy < 1.38172319 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 3.8 total cpu time spent up to now is 13.7 secs total energy = -348.14568686 Ry Harris-Foulkes estimate = -348.14633320 Ry estimated scf accuracy < 0.00224453 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-06, avg # of iterations = 6.5 total cpu time spent up to now is 17.3 secs total energy = -348.14689425 Ry Harris-Foulkes estimate = -348.14712235 Ry estimated scf accuracy < 0.00055114 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs total energy = -348.14700849 Ry Harris-Foulkes estimate = -348.14701370 Ry estimated scf accuracy < 0.00003610 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.50E-08, avg # of iterations = 5.6 total cpu time spent up to now is 22.2 secs total energy = -348.14701801 Ry Harris-Foulkes estimate = -348.14701985 Ry estimated scf accuracy < 0.00000533 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.0 total cpu time spent up to now is 24.5 secs total energy = -348.14701913 Ry Harris-Foulkes estimate = -348.14701915 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 5.4 total cpu time spent up to now is 27.8 secs total energy = -348.14701920 Ry Harris-Foulkes estimate = -348.14701921 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 3.3 total cpu time spent up to now is 30.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3127 PWs) bands (ev): -52.5934 -52.5934 -52.5812 -52.5812 -27.0383 -27.0383 -27.0058 -27.0058 -26.2324 -26.2324 -26.2130 -26.2130 -26.1978 -26.1978 -26.1400 -26.1400 -2.0102 -2.0102 -0.0472 -0.0472 4.9273 4.9273 7.8215 7.8215 8.1701 8.1701 10.0689 10.0689 10.2809 10.2809 10.8856 10.8856 10.8950 10.8950 11.1545 11.1545 11.1847 11.1847 11.2051 11.2051 11.6460 11.6460 12.3586 12.3586 12.3830 12.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1609 ( 3134 PWs) bands (ev): -52.5916 -52.5916 -52.5829 -52.5829 -27.0328 -27.0328 -27.0098 -27.0098 -26.2198 -26.2198 -26.2108 -26.2108 -26.2000 -26.2000 -26.1544 -26.1544 -1.8055 -1.8055 -0.4730 -0.4730 5.7063 5.7063 8.0359 8.0359 8.3807 8.3807 9.2025 9.2025 9.7340 9.7340 9.9714 9.9714 11.0309 11.0309 11.0391 11.0391 11.1905 11.1905 11.7735 11.7735 11.8002 11.8002 12.6696 12.6696 12.8685 12.8685 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 0.9947 0.9947 0.9636 0.9636 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3217 ( 3158 PWs) bands (ev): -52.5873 -52.5873 -52.5873 -52.5873 -27.0206 -27.0206 -27.0206 -27.0206 -26.2054 -26.2054 -26.2054 -26.2054 -26.1880 -26.1880 -26.1880 -26.1880 -1.2332 -1.2332 -1.2332 -1.2332 7.4470 7.4470 7.4470 7.4470 8.6771 8.6771 8.6771 8.6771 8.9976 8.9976 8.9976 8.9976 11.4120 11.4120 11.4120 11.4120 11.4146 11.4146 11.4146 11.4146 11.8108 11.8108 11.8108 11.8108 13.8472 13.8472 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 0.9237 0.9237 0.9237 0.9237 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3110 PWs) bands (ev): -52.5932 -52.5932 -52.5810 -52.5810 -27.0389 -27.0389 -27.0070 -27.0070 -26.2324 -26.2324 -26.2152 -26.2152 -26.1993 -26.1993 -26.1403 -26.1403 -1.8020 -1.8020 -0.0075 -0.0075 5.1912 5.1912 7.6050 7.6050 8.0930 8.0930 8.8911 8.8911 9.7717 9.7717 10.1028 10.1028 10.2591 10.2591 11.3026 11.3026 11.4635 11.4635 11.8026 11.8026 12.1116 12.1116 12.3637 12.3637 12.9667 12.9668 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 0.9569 0.9569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1609 ( 3116 PWs) bands (ev): -52.5914 -52.5914 -52.5828 -52.5828 -27.0335 -27.0335 -27.0110 -27.0110 -26.2198 -26.2198 -26.2129 -26.2129 -26.2016 -26.2016 -26.1547 -26.1547 -1.6085 -1.6085 -0.3802 -0.3802 5.8188 5.8188 7.8484 7.8484 8.2910 8.2910 8.3569 8.3569 9.3218 9.3218 9.5902 9.5902 10.7661 10.7661 11.1857 11.1857 11.6541 11.6541 11.8238 11.8238 12.0449 12.0449 12.6373 12.6373 12.8964 12.8964 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 0.8230 0.8230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3217 ( 3122 PWs) bands (ev): -52.5871 -52.5871 -52.5871 -52.5871 -27.0216 -27.0216 -27.0216 -27.0216 -26.2073 -26.2073 -26.2073 -26.2073 -26.1881 -26.1881 -26.1881 -26.1881 -1.0729 -1.0729 -1.0729 -1.0729 7.1317 7.1317 7.1317 7.1317 8.5298 8.5298 8.5298 8.5298 8.8737 8.8737 8.8737 8.8737 11.2405 11.2405 11.2405 11.2405 11.4547 11.4547 11.4547 11.4547 12.1648 12.1648 12.1648 12.1648 13.4236 13.4236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3128 PWs) bands (ev): -52.5928 -52.5928 -52.5807 -52.5807 -27.0402 -27.0402 -27.0098 -27.0098 -26.2325 -26.2325 -26.2200 -26.2200 -26.2028 -26.2028 -26.1409 -26.1409 -1.2362 -1.2362 0.0567 0.0567 5.9105 5.9105 6.6350 6.6350 7.4528 7.4528 8.0983 8.0983 8.8218 8.8218 9.1926 9.1926 10.0892 10.0892 11.6345 11.6345 11.7562 11.7562 11.9920 11.9920 12.0601 12.0601 12.3615 12.3615 13.2276 13.2276 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1609 ( 3123 PWs) bands (ev): -52.5910 -52.5910 -52.5824 -52.5824 -27.0351 -27.0351 -27.0136 -27.0136 -26.2202 -26.2202 -26.2176 -26.2176 -26.2051 -26.2051 -26.1551 -26.1551 -1.0801 -1.0801 -0.1766 -0.1766 5.9107 5.9107 6.7676 6.7676 7.5612 7.5612 8.2401 8.2401 8.7530 8.7530 9.0878 9.0878 10.3952 10.3952 11.5027 11.5027 11.5443 11.5443 11.9318 11.9318 12.1575 12.1575 12.7790 12.7790 12.9004 12.9004 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3217 ( 3120 PWs) bands (ev): -52.5867 -52.5867 -52.5867 -52.5867 -27.0236 -27.0236 -27.0236 -27.0236 -26.2117 -26.2117 -26.2117 -26.2117 -26.1882 -26.1882 -26.1882 -26.1882 -0.6652 -0.6652 -0.6652 -0.6652 6.2527 6.2527 6.2527 6.2527 8.3416 8.3416 8.3416 8.3416 8.7139 8.7139 8.7139 8.7139 10.9407 10.9407 10.9407 10.9407 11.6591 11.6591 11.6591 11.6591 12.4408 12.4408 12.4408 12.4408 13.2961 13.2961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3120 PWs) bands (ev): -52.5925 -52.5925 -52.5804 -52.5804 -27.0413 -27.0413 -27.0121 -27.0121 -26.2327 -26.2327 -26.2239 -26.2239 -26.2054 -26.2054 -26.1414 -26.1414 -0.5372 -0.5372 -0.0280 -0.0280 5.3958 5.3958 6.7973 6.7973 7.1266 7.1266 7.9494 7.9494 8.1751 8.1751 8.7132 8.7132 9.8730 9.8730 11.7988 11.7988 11.8927 11.8927 11.9185 11.9185 11.9473 11.9473 12.4084 12.4084 12.5922 12.5922 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 0.9670 0.9670 0.0287 0.0287 0.0044 0.0044 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1609 ( 3129 PWs) bands (ev): -52.5907 -52.5907 -52.5822 -52.5822 -27.0364 -27.0364 -27.0157 -27.0157 -26.2215 -26.2215 -26.2206 -26.2206 -26.2075 -26.2075 -26.1555 -26.1555 -0.4571 -0.4571 -0.0939 -0.0939 5.3129 5.3129 6.1098 6.1098 7.6869 7.6869 8.1396 8.1396 8.4262 8.4262 8.6832 8.6832 10.1795 10.1795 11.5462 11.5462 11.8779 11.8779 12.0166 12.0166 12.0768 12.0768 12.4794 12.4794 12.5410 12.5410 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 0.0804 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3217 ( 3130 PWs) bands (ev): -52.5864 -52.5864 -52.5864 -52.5864 -27.0253 -27.0253 -27.0253 -27.0253 -26.2152 -26.2152 -26.2152 -26.2152 -26.1882 -26.1882 -26.1882 -26.1882 -0.2687 -0.2687 -0.2687 -0.2687 5.4763 5.4763 5.4763 5.4763 8.2016 8.2016 8.2016 8.2016 8.5935 8.5935 8.5935 8.5935 10.9070 10.9070 10.9070 10.9070 11.9886 11.9886 11.9886 11.9886 12.2213 12.2213 12.2213 12.2213 13.1836 13.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3124 PWs) bands (ev): -52.5929 -52.5929 -52.5808 -52.5808 -27.0399 -27.0399 -27.0090 -27.0090 -26.2324 -26.2324 -26.2187 -26.2187 -26.2019 -26.2019 -26.1408 -26.1408 -1.4140 -1.4140 0.0479 0.0479 5.6874 5.6874 7.2182 7.2182 7.6007 7.6007 7.9583 7.9583 8.9124 8.9124 9.2853 9.2853 10.3751 10.3751 11.5504 11.5504 11.8081 11.8081 12.0005 12.0005 12.0713 12.0713 12.3338 12.3338 13.4536 13.4536 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 0.9367 0.9367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1609 ( 3126 PWs) bands (ev): -52.5911 -52.5911 -52.5826 -52.5826 -27.0346 -27.0346 -27.0129 -27.0129 -26.2200 -26.2200 -26.2163 -26.2163 -26.2042 -26.2042 -26.1550 -26.1550 -1.2446 -1.2446 -0.2295 -0.2295 5.9559 5.9559 7.2676 7.2676 7.6208 7.6208 8.1144 8.1144 8.7546 8.7546 9.1481 9.1481 10.7645 10.7645 11.2473 11.2473 11.6565 11.6565 11.8342 11.8342 12.1804 12.1804 12.7962 12.7962 13.1164 13.1164 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 0.6848 0.6848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3217 ( 3116 PWs) bands (ev): -52.5868 -52.5868 -52.5868 -52.5868 -27.0231 -27.0231 -27.0231 -27.0231 -26.2104 -26.2104 -26.2104 -26.2104 -26.1882 -26.1882 -26.1882 -26.1882 -0.7876 -0.7876 -0.7867 -0.7867 6.5649 6.5649 6.5740 6.5740 8.3007 8.3007 8.3264 8.3264 8.7042 8.7042 8.7054 8.7054 11.1401 11.1401 11.1566 11.1566 11.4570 11.4570 11.4654 11.4654 12.4851 12.4851 12.5468 12.5468 12.9723 12.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3129 PWs) bands (ev): -52.5926 -52.5926 -52.5805 -52.5805 -27.0411 -27.0411 -27.0115 -27.0115 -26.2325 -26.2325 -26.2230 -26.2230 -26.2050 -26.2050 -26.1413 -26.1413 -0.7733 -0.7733 0.0634 0.0634 5.9968 5.9968 6.5336 6.5336 6.9835 6.9835 7.7224 7.7224 8.2350 8.2350 8.5615 8.5615 10.5041 10.5041 11.8792 11.8792 11.9095 11.9095 11.9670 11.9670 11.9774 11.9774 12.3192 12.3192 12.8683 12.8683 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 0.0734 0.0734 0.0085 0.0085 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1609 ( 3118 PWs) bands (ev): -52.5908 -52.5908 -52.5822 -52.5822 -27.0361 -27.0361 -27.0152 -27.0152 -26.2206 -26.2206 -26.2201 -26.2201 -26.2073 -26.2073 -26.1555 -26.1555 -0.6591 -0.6591 -0.0670 -0.0670 5.8091 5.8091 6.2390 6.2390 7.4670 7.4670 7.9377 7.9377 8.1854 8.1854 8.6636 8.6636 10.7086 10.7086 11.4520 11.4520 11.7829 11.7829 12.0209 12.0209 12.0528 12.0528 12.5584 12.5584 12.6950 12.6950 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 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3217 ( 3134 PWs) bands (ev): -52.5865 -52.5865 -52.5865 -52.5865 -27.0249 -27.0249 -27.0249 -27.0249 -26.2143 -26.2143 -26.2143 -26.2143 -26.1884 -26.1884 -26.1883 -26.1883 -0.3727 -0.3727 -0.3702 -0.3702 5.8515 5.8515 5.8714 5.8714 7.7968 7.7968 7.9249 7.9249 8.5403 8.5403 8.6358 8.6358 11.0716 11.0716 11.0775 11.0775 11.7850 11.7850 11.7890 11.7890 12.2455 12.2455 12.2702 12.2702 12.9696 12.9696 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 0.9878 0.9878 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3128 PWs) bands (ev): -52.5924 -52.5924 -52.5803 -52.5803 -27.0416 -27.0416 -27.0127 -27.0127 -26.2326 -26.2326 -26.2250 -26.2250 -26.2063 -26.2063 -26.1416 -26.1416 -0.2712 -0.2712 -0.0890 -0.0890 5.3389 5.3389 6.7315 6.7315 7.4174 7.4174 7.6597 7.6597 7.7348 7.7348 8.1831 8.1831 10.5629 10.5629 11.8051 11.8051 11.8647 11.8647 11.9036 11.9036 12.0973 12.0973 12.3826 12.3826 12.4032 12.4032 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 0.9487 0.9487 0.1880 0.1880 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1609 ( 3130 PWs) bands (ev): -52.5907 -52.5907 -52.5821 -52.5821 -27.0367 -27.0367 -27.0162 -27.0162 -26.2224 -26.2224 -26.2205 -26.2205 -26.2086 -26.2086 -26.1557 -26.1557 -0.2335 -0.2335 -0.1026 -0.1026 5.3252 5.3252 6.1381 6.1381 7.3529 7.3529 7.9064 7.9064 8.1423 8.1423 8.3845 8.3845 10.6955 10.6955 11.5886 11.5886 11.8361 11.8361 11.9890 11.9890 12.2148 12.2148 12.2971 12.2971 12.4671 12.4671 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 0.6537 0.6537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3217 ( 3122 PWs) bands (ev): -52.5864 -52.5864 -52.5864 -52.5864 -27.0258 -27.0258 -27.0258 -27.0258 -26.2160 -26.2160 -26.2160 -26.2160 -26.1884 -26.1884 -26.1884 -26.1884 -0.1578 -0.1578 -0.1542 -0.1542 5.5129 5.5129 5.5345 5.5345 7.5605 7.5605 7.7094 7.7094 8.4843 8.4843 8.6037 8.6037 11.1160 11.1160 11.1179 11.1179 12.0104 12.0104 12.0248 12.0248 12.1137 12.1137 12.1159 12.1159 12.8664 12.8664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3124 PWs) bands (ev): -52.5924 -52.5924 -52.5803 -52.5803 -27.0418 -27.0418 -27.0129 -27.0129 -26.2323 -26.2323 -26.2254 -26.2254 -26.2069 -26.2069 -26.1417 -26.1417 -0.2675 -0.2675 0.0101 0.0101 5.6334 5.6334 6.4595 6.4595 6.9394 6.9394 7.4348 7.4348 7.8819 7.8819 8.2271 8.2271 10.9847 10.9847 11.7866 11.7866 11.8544 11.8544 12.0207 12.0207 12.0433 12.0433 12.3182 12.3182 12.5462 12.5462 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 0.9863 0.9863 0.3302 0.3302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1609 ( 3123 PWs) bands (ev): -52.5906 -52.5906 -52.5820 -52.5820 -27.0368 -27.0368 -27.0165 -27.0165 -26.2227 -26.2227 -26.2200 -26.2200 -26.2095 -26.2095 -26.1558 -26.1558 -0.2196 -0.2196 -0.0220 -0.0220 5.7571 5.7571 6.1130 6.1130 6.6832 6.6832 7.6527 7.6527 8.0567 8.0567 8.3418 8.3418 11.1400 11.1400 11.5055 11.5055 11.7443 11.7443 12.0576 12.0576 12.1618 12.1618 12.3978 12.3978 12.4307 12.4307 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3217 ( 3116 PWs) bands (ev): -52.5863 -52.5863 -52.5863 -52.5863 -27.0260 -27.0260 -27.0260 -27.0260 -26.2163 -26.2163 -26.2162 -26.2162 -26.1887 -26.1887 -26.1886 -26.1886 -0.1156 -0.1156 -0.1103 -0.1103 5.8273 5.8273 5.9092 5.9092 6.8437 6.8437 7.0438 7.0438 8.4726 8.4726 8.5800 8.5800 11.3185 11.3185 11.3204 11.3204 11.8184 11.8184 11.8294 11.8294 12.2233 12.2233 12.2278 12.2278 12.6993 12.6993 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 0.8739 0.8739 0.7551 0.7551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8448 ev ! total energy = -348.14701920 Ry Harris-Foulkes estimate = -348.14701921 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.22575901 Ry hartree contribution = 92.66519145 Ry xc contribution = -74.11606760 Ry ewald contribution = -211.46986314 Ry smearing contrib. (-TS) = -0.00052090 Ry convergence has been achieved in 9 iterations Writing output data file VTe.save init_run : 1.20s CPU 1.34s WALL ( 1 calls) electrons : 25.07s CPU 26.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.64s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 19.87s CPU 20.25s WALL ( 10 calls) sum_band : 3.94s CPU 4.69s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.08s WALL ( 10 calls) newd : 1.20s CPU 1.95s WALL ( 10 calls) mix_rho : 0.05s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 504 calls) cegterg : 18.96s CPU 19.26s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.00s WALL ( 240 calls) addusdens : 0.73s CPU 1.46s WALL ( 10 calls) Called by *egterg: h_psi : 10.80s CPU 11.13s WALL ( 1197 calls) s_psi : 0.84s CPU 0.79s WALL ( 1197 calls) g_psi : 0.02s CPU 0.03s WALL ( 933 calls) cdiaghg : 6.33s CPU 6.25s WALL ( 1149 calls) cegterg:over : 0.53s CPU 0.54s WALL ( 933 calls) cegterg:upda : 0.40s CPU 0.47s WALL ( 933 calls) cegterg:last : 0.11s CPU 0.14s WALL ( 240 calls) cdiaghg:chol : 0.31s CPU 0.36s WALL ( 1149 calls) cdiaghg:inve : 0.21s CPU 0.23s WALL ( 1149 calls) cdiaghg:para : 0.36s CPU 0.36s WALL ( 2298 calls) Called by h_psi: h_psi:vloc : 9.08s CPU 9.35s WALL ( 1197 calls) h_psi:vnl : 1.68s CPU 1.76s WALL ( 1197 calls) add_vuspsi : 0.89s CPU 0.93s WALL ( 1197 calls) General routines calbec : 1.02s CPU 1.05s WALL ( 1437 calls) fft : 0.16s CPU 0.18s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 9.48s CPU 9.65s WALL ( 152724 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 3.70s CPU 3.79s WALL ( 153108 calls) PWSCF : 28.81s CPU 32.02s WALL This run was terminated on: 21:17:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=