Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35:28 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 31 31 8 1307 1307 190 Max 32 32 9 1312 1312 201 Sum 1135 1135 313 47133 47133 7065 bravais-lattice index = 14 lattice parameter (alat) = 7.1621 a.u. unit-cell volume = 486.8930 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.162061 celldm(2)= 1.000000 celldm(3)= 1.530343 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 1.530343 ) 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 0.653448 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.7651715 ) 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 ) ( 0.7651715 ) 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 ) ( -0.7651715 ) 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 ) ( -0.7651715 ) 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 ) ( 0.7651715 ) 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 ) ( 0.7651715 ) 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 ) ( 0.7651715 ) 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 ) ( -0.7651715 ) 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 ) ( 0.7651715 ) 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 ) ( 0.7651715 ) 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 ) ( -0.7651715 ) 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 ) ( -0.7651715 ) 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 0.1633621), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3267241), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1633621), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3267241), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1633621), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3267241), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1633621), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3267241), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1633621), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3267241), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1633621), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3267241), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1633621), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3267241), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1633621), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3267241), 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: 47133 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 356, 48) NL pseudopotentials 0.37 Mb ( 178, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1312) G-vector shells 0.00 Mb ( 655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 356, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 39.99673, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 5.9 secs total energy = -398.29339327 Ry Harris-Foulkes estimate = -399.92095752 Ry estimated scf accuracy < 1.98262892 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 4.7 total cpu time spent up to now is 10.2 secs total energy = -395.62096761 Ry Harris-Foulkes estimate = -402.94551831 Ry estimated scf accuracy < 30.08992700 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.7 secs total energy = -399.52431681 Ry Harris-Foulkes estimate = -399.57084231 Ry estimated scf accuracy < 0.21052474 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.0 secs total energy = -399.53055105 Ry Harris-Foulkes estimate = -399.53973517 Ry estimated scf accuracy < 0.04460381 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 3.9 total cpu time spent up to now is 18.8 secs total energy = -399.53777888 Ry Harris-Foulkes estimate = -399.53804958 Ry estimated scf accuracy < 0.00074291 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 4.8 total cpu time spent up to now is 22.8 secs total energy = -399.53829780 Ry Harris-Foulkes estimate = -399.53857346 Ry estimated scf accuracy < 0.00083992 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.8 total cpu time spent up to now is 25.4 secs total energy = -399.53843008 Ry Harris-Foulkes estimate = -399.53843795 Ry estimated scf accuracy < 0.00002017 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-08, avg # of iterations = 4.1 total cpu time spent up to now is 28.4 secs total energy = -399.53843786 Ry Harris-Foulkes estimate = -399.53843805 Ry estimated scf accuracy < 0.00000142 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 3.1 total cpu time spent up to now is 30.9 secs total energy = -399.53843782 Ry Harris-Foulkes estimate = -399.53843799 Ry estimated scf accuracy < 0.00000064 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 33.4 secs total energy = -399.53843790 Ry Harris-Foulkes estimate = -399.53843791 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 4.8 total cpu time spent up to now is 37.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5905 PWs) bands (ev): -57.3681 -57.3681 -57.3558 -57.3558 -29.5178 -29.5178 -29.4660 -29.4660 -28.6015 -28.6015 -28.5097 -28.5097 -28.4769 -28.4769 -28.4598 -28.4598 -0.9019 -0.9019 1.6428 1.6428 6.1526 6.1526 9.3026 9.3026 9.6439 9.6439 11.3967 11.3967 12.2797 12.2797 12.2895 12.2895 12.4384 12.4384 12.6711 12.6711 12.7094 12.7094 13.3736 13.3736 13.8736 13.8736 13.9039 13.9039 14.0884 14.0884 15.3782 15.3782 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 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 0.0000 0.1634 ( 5893 PWs) bands (ev): -57.3649 -57.3649 -57.3574 -57.3574 -29.5093 -29.5093 -29.4724 -29.4724 -28.5892 -28.5892 -28.5237 -28.5237 -28.4745 -28.4745 -28.4622 -28.4622 -0.6535 -0.6535 1.0391 1.0391 7.1450 7.1450 9.5455 9.5455 9.8795 9.8795 10.9360 10.9360 11.3744 11.3744 11.6433 11.6433 12.4426 12.4426 12.4510 12.4510 13.1668 13.1668 13.3714 13.3714 13.4073 13.4073 14.5523 14.5523 14.5915 14.5915 14.8577 14.8577 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 0.0000 0.0000 k = 0.0000 0.0000-0.3267 ( 5864 PWs) bands (ev): -57.3589 -57.3589 -57.3589 -57.3589 -29.4896 -29.4896 -29.4896 -29.4896 -28.5572 -28.5572 -28.5572 -28.5572 -28.4680 -28.4680 -28.4680 -28.4680 0.0529 0.0529 0.0529 0.0529 9.1709 9.1709 9.1709 9.1709 10.2756 10.2756 10.2756 10.2756 10.5710 10.5710 10.5710 10.5710 12.8787 12.8787 12.8787 12.8787 12.8820 12.8820 12.8820 12.8820 13.5394 13.5394 13.5394 13.5394 15.9259 15.9259 15.9259 15.9259 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 0.9668 0.9668 0.9668 0.9668 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5883 PWs) bands (ev): -57.3677 -57.3677 -57.3533 -57.3533 -29.5178 -29.5178 -29.4670 -29.4670 -28.6012 -28.6012 -28.5101 -28.5101 -28.4792 -28.4792 -28.4610 -28.4610 -0.6565 -0.6565 1.6891 1.6891 6.4464 6.4464 9.0725 9.0725 9.5771 9.5771 10.5846 10.5846 11.4372 11.4372 11.6548 11.6548 11.7962 11.7962 12.8288 12.8288 13.1609 13.1609 13.6195 13.6195 13.7405 13.7405 13.8890 13.8890 15.0849 15.0849 15.3113 15.3113 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 0.0748 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1634 ( 5885 PWs) bands (ev): -57.3651 -57.3651 -57.3556 -57.3556 -29.5095 -29.5095 -29.4735 -29.4735 -28.5891 -28.5891 -28.5244 -28.5244 -28.4765 -28.4765 -28.4636 -28.4636 -0.4191 -0.4191 1.1589 1.1589 7.2474 7.2474 9.3574 9.3574 9.8017 9.8017 10.0790 10.0790 10.9527 10.9527 11.1939 11.1939 12.2249 12.2249 12.6481 12.6481 13.2228 13.2228 13.3818 13.3818 13.9788 13.9788 14.4891 14.4891 14.7048 14.7048 14.7748 14.7748 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 0.0000 0.0000 k = 0.0000 0.1650-0.3267 ( 5864 PWs) bands (ev): -57.3589 -57.3589 -57.3589 -57.3589 -29.4903 -29.4903 -29.4903 -29.4903 -28.5575 -28.5575 -28.5575 -28.5575 -28.4700 -28.4700 -28.4700 -28.4700 0.2498 0.2498 0.2498 0.2498 8.7669 8.7669 8.7669 8.7669 10.1434 10.1434 10.1434 10.1434 10.4602 10.4602 10.4602 10.4602 12.7134 12.7134 12.7134 12.7134 12.9301 12.9301 12.9301 12.9301 13.9283 13.9283 13.9283 13.9283 15.3657 15.3657 15.3657 15.3657 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 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5880 PWs) bands (ev): -57.3697 -57.3697 -57.3502 -57.3502 -29.5183 -29.5183 -29.4698 -29.4698 -28.6013 -28.6013 -28.5117 -28.5117 -28.4844 -28.4844 -28.4638 -28.4638 0.0234 0.0234 1.7575 1.7575 7.2520 7.2520 8.0396 8.0396 9.0546 9.0546 9.6059 9.6059 10.5018 10.5018 10.8370 10.8370 11.4338 11.4338 13.1754 13.1754 13.3361 13.3361 13.5647 13.5647 13.6886 13.6886 13.8975 13.8975 14.8629 14.8629 15.1887 15.1887 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 0.8193 0.8193 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1634 ( 5880 PWs) bands (ev): -57.3654 -57.3654 -57.3545 -57.3545 -29.5104 -29.5104 -29.4757 -29.4757 -28.5895 -28.5895 -28.5255 -28.5255 -28.4813 -28.4813 -28.4672 -28.4672 0.2225 0.2225 1.4254 1.4254 7.2591 7.2591 8.2928 8.2928 9.1167 9.1167 9.7692 9.7692 10.4076 10.4076 10.7089 10.7089 11.8101 11.8101 13.0213 13.0213 13.0595 13.0595 13.4748 13.4748 13.7932 13.7932 14.4622 14.4622 14.5737 14.5737 15.0757 15.0757 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3267 ( 5878 PWs) bands (ev): -57.3597 -57.3597 -57.3597 -57.3597 -29.4921 -29.4921 -29.4921 -29.4921 -28.5586 -28.5586 -28.5586 -28.5586 -28.4743 -28.4743 -28.4743 -28.4743 0.7624 0.7624 0.7624 0.7624 7.6867 7.6867 7.6867 7.6867 9.9695 9.9695 9.9695 9.9695 10.3324 10.3324 10.3324 10.3324 12.4157 12.4157 12.4157 12.4157 13.1601 13.1601 13.1601 13.1601 14.1142 14.1142 14.1142 14.1142 15.1844 15.1844 15.1844 15.1844 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5894 PWs) bands (ev): -57.3669 -57.3669 -57.3543 -57.3543 -29.5195 -29.5195 -29.4714 -29.4714 -28.6023 -28.6023 -28.5125 -28.5125 -28.4876 -28.4876 -28.4675 -28.4675 0.9060 0.9060 1.6155 1.6155 6.6892 6.6892 8.3044 8.3044 8.6320 8.6320 9.5194 9.5194 9.7040 9.7040 10.3668 10.3668 11.2203 11.2203 13.3217 13.3217 13.4082 13.4082 13.4434 13.4434 13.4755 13.4755 13.9624 13.9624 14.1240 14.1240 15.0518 15.0518 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1634 ( 5890 PWs) bands (ev): -57.3657 -57.3657 -57.3550 -57.3550 -29.5113 -29.5113 -29.4776 -29.4776 -28.5899 -28.5899 -28.5268 -28.5268 -28.4849 -28.4849 -28.4704 -28.4704 1.0188 1.0188 1.5284 1.5284 6.5579 6.5579 7.4857 7.4857 9.2807 9.2807 9.6900 9.6900 10.0601 10.0601 10.3147 10.3147 11.5766 11.5766 13.0775 13.0775 13.3906 13.3906 13.5181 13.5181 13.6255 13.6255 14.0021 14.0021 14.1321 14.1321 15.3000 15.3000 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 0.9929 0.9929 0.0496 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3267 ( 5880 PWs) bands (ev): -57.3597 -57.3597 -57.3597 -57.3597 -29.4935 -29.4935 -29.4935 -29.4935 -28.5593 -28.5593 -28.5593 -28.5593 -28.4776 -28.4776 -28.4776 -28.4776 1.2854 1.2854 1.2854 1.2854 6.7327 6.7327 6.7327 6.7327 9.8161 9.8161 9.8161 9.8161 10.2203 10.2203 10.2203 10.2203 12.3950 12.3950 12.3950 12.3950 13.5187 13.5187 13.5187 13.5187 13.7302 13.7302 13.7302 13.7302 14.9236 14.9236 14.9236 14.9236 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 0.9926 0.9926 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5882 PWs) bands (ev): -57.3676 -57.3676 -57.3527 -57.3527 -29.5183 -29.5183 -29.4688 -29.4688 -28.6015 -28.6015 -28.5111 -28.5111 -28.4827 -28.4827 -28.4634 -28.4634 -0.1927 -0.1927 1.7513 1.7513 7.0006 7.0006 8.6487 8.6487 9.2322 9.2322 9.4487 9.4487 10.5396 10.5396 10.9520 10.9520 11.7485 11.7485 13.0862 13.0862 13.3844 13.3844 13.6259 13.6259 13.7657 13.7657 13.8716 13.8716 15.0863 15.0863 15.7237 15.7237 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 0.0483 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1634 ( 5883 PWs) bands (ev): -57.3645 -57.3645 -57.3558 -57.3558 -29.5103 -29.5103 -29.4750 -29.4750 -28.5895 -28.5895 -28.5251 -28.5251 -28.4798 -28.4798 -28.4665 -28.4665 0.0203 0.0203 1.3556 1.3556 7.3459 7.3459 8.8707 8.8707 9.1412 9.1412 9.6245 9.6245 10.3745 10.3745 10.7589 10.7589 12.2112 12.2112 12.7555 12.7555 13.1935 13.1935 13.3867 13.3867 13.8407 13.8407 14.4978 14.4978 14.8529 14.8529 15.1005 15.1005 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 0.0000 0.0000 k = 0.1429 0.2474-0.3267 ( 5880 PWs) bands (ev): -57.3599 -57.3599 -57.3599 -57.3599 -29.4917 -29.4917 -29.4917 -29.4917 -28.5583 -28.5583 -28.5582 -28.5582 -28.4733 -28.4733 -28.4732 -28.4732 0.6061 0.6061 0.6072 0.6072 8.0642 8.0642 8.0803 8.0803 9.8876 9.8876 9.9236 9.9236 10.3330 10.3330 10.3335 10.3335 12.6155 12.6155 12.6357 12.6357 12.9592 12.9592 12.9702 12.9702 14.2025 14.2025 14.2814 14.2814 14.7785 14.7785 14.8017 14.8017 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 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5875 PWs) bands (ev): -57.3657 -57.3657 -57.3531 -57.3531 -29.5191 -29.5191 -29.4707 -29.4707 -28.6019 -28.6019 -28.5118 -28.5118 -28.4868 -28.4868 -28.4668 -28.4668 0.6000 0.6000 1.7507 1.7507 7.3737 7.3737 7.9687 7.9687 8.4467 8.4467 9.1925 9.1925 9.8546 9.8546 10.1665 10.1665 11.9051 11.9051 13.4036 13.4036 13.4379 13.4379 13.5333 13.5333 13.5782 13.5782 13.8806 13.8806 14.4406 14.4406 15.1833 15.1833 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 0.9785 0.9785 0.6272 0.6272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1634 ( 5877 PWs) bands (ev): -57.3646 -57.3646 -57.3547 -57.3547 -29.5111 -29.5111 -29.4770 -29.4770 -28.5898 -28.5898 -28.5261 -28.5261 -28.4841 -28.4841 -28.4696 -28.4696 0.7530 0.7530 1.5677 1.5677 7.1145 7.1145 7.6668 7.6668 8.9733 8.9733 9.4791 9.4791 9.7794 9.7794 10.3008 10.3008 12.1383 12.1383 12.9687 12.9687 13.3245 13.3245 13.5584 13.5584 13.6010 13.6010 14.1409 14.1409 14.3142 14.3142 15.1833 15.1833 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 0.8783 0.8783 0.2393 0.2393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3267 ( 5878 PWs) bands (ev): -57.3597 -57.3597 -57.3597 -57.3597 -29.4932 -29.4932 -29.4931 -29.4931 -28.5591 -28.5591 -28.5590 -28.5590 -28.4770 -28.4770 -28.4768 -28.4768 1.1429 1.1429 1.1462 1.1462 7.1830 7.1830 7.2114 7.2114 9.3302 9.3302 9.4693 9.4693 10.2046 10.2046 10.2937 10.2937 12.5478 12.5478 12.5551 12.5551 13.3265 13.3265 13.3316 13.3316 13.7767 13.7767 13.8040 13.8040 14.7122 14.7122 14.7341 14.7341 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 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5888 PWs) bands (ev): -57.3676 -57.3676 -57.3529 -57.3529 -29.5195 -29.5195 -29.4720 -29.4720 -28.6022 -28.6022 -28.5128 -28.5128 -28.4889 -28.4889 -28.4680 -28.4680 1.2600 1.2600 1.5225 1.5225 6.6187 6.6187 8.2076 8.2076 8.9146 8.9146 9.1999 9.1999 9.2355 9.2355 9.7671 9.7671 11.9933 11.9933 13.3317 13.3317 13.4000 13.4000 13.4242 13.4242 13.6335 13.6335 13.9078 13.9078 13.9762 13.9762 15.2011 15.2011 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 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1634 ( 5894 PWs) bands (ev): -57.3664 -57.3664 -57.3549 -57.3549 -29.5116 -29.5116 -29.4782 -29.4782 -28.5900 -28.5900 -28.5269 -28.5269 -28.4863 -28.4863 -28.4713 -28.4713 1.3183 1.3183 1.5092 1.5092 6.5682 6.5682 7.4883 7.4883 8.8270 8.8270 9.4607 9.4607 9.7470 9.7470 10.0279 10.0279 12.1334 12.1334 13.1181 13.1181 13.3067 13.3067 13.5287 13.5287 13.7716 13.7716 13.8082 13.8082 14.0587 14.0587 15.2383 15.2383 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 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3267 ( 5886 PWs) bands (ev): -57.3601 -57.3601 -57.3601 -57.3601 -29.4940 -29.4940 -29.4938 -29.4938 -28.5595 -28.5595 -28.5593 -28.5593 -28.4789 -28.4789 -28.4786 -28.4786 1.4340 1.4340 1.4387 1.4387 6.7506 6.7506 6.7794 6.7794 9.0744 9.0744 9.2346 9.2346 10.1484 10.1484 10.2625 10.2625 12.6010 12.6010 12.6033 12.6033 13.4747 13.4747 13.4890 13.4890 13.6709 13.6709 13.6721 13.6721 14.5512 14.5512 14.5697 14.5697 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 0.9997 0.9997 0.9992 0.9992 0.0019 0.0019 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5908 PWs) bands (ev): -57.3699 -57.3699 -57.3533 -57.3533 -29.5196 -29.5196 -29.4726 -29.4726 -28.6020 -28.6020 -28.5128 -28.5128 -28.4904 -28.4904 -28.4686 -28.4686 1.2646 1.2646 1.6587 1.6587 6.9478 6.9478 7.8237 7.8237 8.3302 8.3302 8.9507 8.9507 9.4806 9.4806 9.8788 9.8788 12.3564 12.3564 13.3268 13.3268 13.4214 13.4214 13.5551 13.5551 13.5822 13.5822 13.8465 13.8465 14.1692 14.1692 15.1131 15.1131 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 0.9018 0.9018 0.5562 0.5562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1634 ( 5887 PWs) bands (ev): -57.3659 -57.3659 -57.3545 -57.3545 -29.5116 -29.5116 -29.4784 -29.4784 -28.5899 -28.5899 -28.5268 -28.5268 -28.4869 -28.4869 -28.4717 -28.4717 1.3353 1.3353 1.6175 1.6175 7.0818 7.0818 7.4093 7.4093 8.0404 8.0404 9.2208 9.2208 9.6815 9.6815 9.9683 9.9683 12.5353 12.5353 13.0301 13.0301 13.2457 13.2457 13.6170 13.6170 13.6523 13.6523 13.9965 13.9965 14.0465 14.0465 14.7246 14.7246 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 0.0889 0.0889 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3267 ( 5886 PWs) bands (ev): -57.3603 -57.3603 -57.3603 -57.3603 -29.4941 -29.4941 -29.4940 -29.4940 -28.5595 -28.5595 -28.5593 -28.5593 -28.4795 -28.4795 -28.4791 -28.4791 1.4877 1.4877 1.4947 1.4947 7.0962 7.0962 7.1981 7.1981 8.2668 8.2668 8.4945 8.4945 10.1428 10.1428 10.2456 10.2456 12.7918 12.7918 12.7923 12.7923 13.2728 13.2728 13.2852 13.2852 13.8047 13.8047 13.8071 13.8071 14.3540 14.3540 14.3772 14.3772 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 0.0000 0.0000 the Fermi energy is 13.5853 ev ! total energy = -399.53843791 Ry Harris-Foulkes estimate = -399.53843791 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.47675779 Ry hartree contribution = 115.19415007 Ry xc contribution = -73.29931376 Ry ewald contribution = -247.95597841 Ry smearing contrib. (-TS) = -0.00053802 Ry convergence has been achieved in 11 iterations Writing output data file CrTe.save init_run : 0.98s CPU 1.34s WALL ( 1 calls) electrons : 33.31s CPU 34.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.95s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.80s CPU 29.61s WALL ( 11 calls) sum_band : 3.90s CPU 3.97s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.61s CPU 0.62s WALL ( 12 calls) mix_rho : 0.00s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 552 calls) cegterg : 26.98s CPU 27.41s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.56s WALL ( 264 calls) addusdens : 0.20s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 17.43s CPU 17.85s WALL ( 1252 calls) s_psi : 0.78s CPU 0.77s WALL ( 1252 calls) g_psi : 0.04s CPU 0.05s WALL ( 964 calls) cdiaghg : 6.58s CPU 6.57s WALL ( 1228 calls) cegterg:over : 0.92s CPU 0.92s WALL ( 964 calls) cegterg:upda : 0.88s CPU 0.91s WALL ( 964 calls) cegterg:last : 0.28s CPU 0.26s WALL ( 267 calls) cdiaghg:chol : 0.35s CPU 0.39s WALL ( 1228 calls) cdiaghg:inve : 0.24s CPU 0.24s WALL ( 1228 calls) cdiaghg:para : 0.36s CPU 0.38s WALL ( 2456 calls) Called by h_psi: h_psi:vloc : 15.04s CPU 15.40s WALL ( 1252 calls) h_psi:vnl : 2.34s CPU 2.39s WALL ( 1252 calls) add_vuspsi : 1.26s CPU 1.23s WALL ( 1252 calls) General routines calbec : 1.41s CPU 1.47s WALL ( 1516 calls) fft : 0.04s CPU 0.05s WALL ( 224 calls) fftw : 16.59s CPU 17.15s WALL ( 172360 calls) Parallel routines fft_scatter : 5.45s CPU 5.65s WALL ( 172584 calls) PWSCF : 36.53s CPU 39.43s WALL This run was terminated on: 17:36: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=