Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:35:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 28 8 1194 1194 182 Max 29 29 9 1203 1203 189 Sum 1039 1039 301 43233 43233 6645 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 447.4212 (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 = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.859705 celldm(2)= 1.000000 celldm(3)= 1.600551 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 1.600551 ) 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 0.624785 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) As 5.00 74.92160 As( 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 ) ( 0.8002755 ) 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 0.1561962), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3123924), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1561962), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3123924), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1561962), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3123924), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1561962), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3123924), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1561962), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3123924), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1561962), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3123924), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1561962), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3123924), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1561962), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3123924), 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: 43233 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 300, 46) NL pseudopotentials 0.22 Mb ( 150, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1203) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 300, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.13 Mb ( 96, 2, 46) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 37.99671, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 3.7 secs total energy = -381.22184279 Ry Harris-Foulkes estimate = -384.11673094 Ry estimated scf accuracy < 3.48140649 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-03, avg # of iterations = 4.3 total cpu time spent up to now is 7.0 secs total energy = -378.14199724 Ry Harris-Foulkes estimate = -389.74894883 Ry estimated scf accuracy < 44.50804354 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-03, avg # of iterations = 3.7 total cpu time spent up to now is 9.7 secs total energy = -383.44665422 Ry Harris-Foulkes estimate = -383.49181604 Ry estimated scf accuracy < 0.18831236 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.5 secs total energy = -383.45536032 Ry Harris-Foulkes estimate = -383.46321553 Ry estimated scf accuracy < 0.02985087 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-05, avg # of iterations = 3.9 total cpu time spent up to now is 13.7 secs total energy = -383.46304622 Ry Harris-Foulkes estimate = -383.46425242 Ry estimated scf accuracy < 0.00465119 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.9 total cpu time spent up to now is 15.6 secs total energy = -383.46349741 Ry Harris-Foulkes estimate = -383.46353977 Ry estimated scf accuracy < 0.00013496 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 5.0 total cpu time spent up to now is 18.4 secs total energy = -383.46357805 Ry Harris-Foulkes estimate = -383.46360361 Ry estimated scf accuracy < 0.00008780 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 20.4 secs total energy = -383.46359069 Ry Harris-Foulkes estimate = -383.46359078 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.8 total cpu time spent up to now is 22.8 secs total energy = -383.46359096 Ry Harris-Foulkes estimate = -383.46359105 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.8 total cpu time spent up to now is 24.6 secs total energy = -383.46359098 Ry Harris-Foulkes estimate = -383.46359099 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.5 total cpu time spent up to now is 26.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5395 PWs) bands (ev): -59.5660 -59.5660 -59.5536 -59.5536 -31.6567 -31.6567 -31.6184 -31.6184 -30.7115 -30.7115 -30.6618 -30.6618 -30.6466 -30.6466 -30.6173 -30.6173 -1.4176 -1.4176 0.9202 0.9202 5.5021 5.5021 8.5394 8.5394 8.6248 8.6248 9.7790 9.7790 10.7252 10.7252 10.7277 10.7277 10.9033 10.9033 10.9528 10.9528 12.0561 12.0561 12.0867 12.0867 12.4526 12.4526 12.7964 12.7964 13.0460 13.0460 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 = 0.0000 0.0000 0.1562 ( 5419 PWs) bands (ev): -59.5666 -59.5666 -59.5567 -59.5567 -31.6505 -31.6505 -31.6237 -31.6237 -30.6988 -30.6988 -30.6602 -30.6602 -30.6490 -30.6490 -30.6321 -30.6321 -1.1833 -1.1833 0.3839 0.3839 6.3901 6.3901 8.7492 8.7492 8.8315 8.8315 9.5894 9.5894 10.2808 10.2808 10.3137 10.3137 10.8599 10.8599 10.8624 10.8624 11.6593 11.6593 11.6835 11.6835 12.1633 12.1633 12.8872 12.8872 13.5649 13.5649 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 0.9899 0.9899 0.9427 0.9427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3124 ( 5408 PWs) bands (ev): -59.5612 -59.5612 -59.5612 -59.5612 -31.6363 -31.6363 -31.6363 -31.6363 -30.6662 -30.6662 -30.6662 -30.6662 -30.6545 -30.6545 -30.6545 -30.6545 -0.5219 -0.5219 -0.5219 -0.5219 8.2158 8.2158 8.2158 8.2158 9.3662 9.3662 9.3662 9.3662 9.4361 9.4361 9.4361 9.4361 11.2220 11.2220 11.2220 11.2220 11.2265 11.2265 11.2265 11.2265 12.0620 12.0620 12.0620 12.0620 14.8837 14.8837 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 0.1650-0.0000 ( 5407 PWs) bands (ev): -59.5693 -59.5693 -59.5514 -59.5514 -31.6574 -31.6574 -31.6204 -31.6204 -30.7116 -30.7116 -30.6654 -30.6654 -30.6484 -30.6484 -30.6181 -30.6181 -1.1607 -1.1607 0.9793 0.9793 5.8152 5.8152 8.3426 8.3426 8.6329 8.6329 9.5007 9.5007 10.1682 10.1682 10.2977 10.2977 10.4018 10.4018 11.0755 11.0755 11.8868 11.8868 12.0527 12.0527 12.1441 12.1441 12.7491 12.7491 13.3881 13.3881 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 = 0.0000 0.1650 0.1562 ( 5396 PWs) bands (ev): -59.5658 -59.5658 -59.5533 -59.5533 -31.6512 -31.6512 -31.6250 -31.6250 -30.6987 -30.6987 -30.6629 -30.6629 -30.6508 -30.6508 -30.6323 -30.6323 -0.9382 -0.9382 0.5117 0.5117 6.5348 6.5348 8.5852 8.5852 8.8292 8.8292 9.2269 9.2269 9.5983 9.5983 10.0972 10.0972 10.6639 10.6639 10.9992 10.9992 11.5264 11.5264 11.6794 11.6794 12.8633 12.8633 12.9999 12.9999 13.1017 13.1017 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 0.1650-0.3124 ( 5414 PWs) bands (ev): -59.5608 -59.5608 -59.5608 -59.5608 -31.6376 -31.6376 -31.6376 -31.6376 -30.6667 -30.6667 -30.6667 -30.6667 -30.6569 -30.6569 -30.6569 -30.6569 -0.3163 -0.3163 -0.3163 -0.3163 7.9503 7.9503 7.9503 7.9503 9.2074 9.2074 9.2074 9.2074 9.3815 9.3815 9.3815 9.3815 11.0721 11.0721 11.0721 11.0721 11.2596 11.2596 11.2596 11.2596 12.4416 12.4416 12.4416 12.4416 14.0840 14.0840 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 ( 5413 PWs) bands (ev): -59.5669 -59.5669 -59.5527 -59.5527 -31.6599 -31.6599 -31.6236 -31.6236 -30.7127 -30.7127 -30.6712 -30.6712 -30.6539 -30.6539 -30.6187 -30.6187 -0.4525 -0.4525 1.0917 1.0917 6.6820 6.6820 7.4134 7.4134 8.2561 8.2561 8.6604 8.6604 9.4049 9.4049 9.9047 9.9047 10.0464 10.0464 11.4132 11.4132 11.7118 11.7118 11.9862 11.9862 12.0377 12.0377 12.3840 12.3840 13.1200 13.1200 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 0.6732 0.6732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1562 ( 5408 PWs) bands (ev): -59.5642 -59.5642 -59.5547 -59.5547 -31.6539 -31.6539 -31.6281 -31.6281 -30.7000 -30.7000 -30.6687 -30.6687 -30.6562 -30.6562 -30.6331 -30.6331 -0.2705 -0.2705 0.8045 0.8045 6.7060 6.7060 7.5411 7.5411 8.4155 8.4155 8.8226 8.8226 9.3236 9.3236 9.7991 9.7991 10.2582 10.2582 11.3261 11.3261 11.3656 11.3656 11.7350 11.7350 12.3117 12.3117 12.9195 12.9195 13.1366 13.1366 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 0.2727 0.2727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3124 ( 5386 PWs) bands (ev): -59.5579 -59.5579 -59.5579 -59.5579 -31.6401 -31.6401 -31.6401 -31.6401 -30.6683 -30.6683 -30.6683 -30.6683 -30.6610 -30.6610 -30.6610 -30.6610 0.2177 0.2177 0.2177 0.2177 7.0659 7.0659 7.0659 7.0659 9.1215 9.1215 9.1215 9.1215 9.2778 9.2778 9.2778 9.2778 10.7890 10.7890 10.7890 10.7890 11.4692 11.4692 11.4692 11.4692 12.5870 12.5870 12.5870 12.5870 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 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 ( 5403 PWs) bands (ev): -59.5653 -59.5653 -59.5518 -59.5518 -31.6616 -31.6616 -31.6262 -31.6262 -30.7134 -30.7134 -30.6760 -30.6760 -30.6576 -30.6576 -30.6190 -30.6190 0.4485 0.4485 1.0317 1.0317 6.0013 6.0013 7.7859 7.7859 7.8848 7.8848 8.5793 8.5793 8.7484 8.7484 9.7134 9.7134 10.0835 10.0835 11.5404 11.5404 11.6802 11.6802 11.8402 11.8402 11.9198 11.9198 12.0921 12.0921 12.5359 12.5359 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 0.9544 0.9544 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1562 ( 5424 PWs) bands (ev): -59.5636 -59.5636 -59.5564 -59.5564 -31.6561 -31.6561 -31.6307 -31.6307 -30.7013 -30.7013 -30.6736 -30.6736 -30.6604 -30.6604 -30.6335 -30.6335 0.5423 0.5423 0.9591 0.9591 5.9812 5.9812 6.8798 6.8798 8.6103 8.6103 8.7242 8.7242 8.9691 8.9691 9.7193 9.7193 10.0621 10.0621 11.3393 11.3393 11.6947 11.6947 11.8974 11.8974 12.0112 12.0112 12.3871 12.3871 12.5705 12.5705 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 0.8782 0.8782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3124 ( 5414 PWs) bands (ev): -59.5592 -59.5592 -59.5592 -59.5592 -31.6426 -31.6426 -31.6426 -31.6426 -30.6718 -30.6718 -30.6718 -30.6718 -30.6632 -30.6632 -30.6632 -30.6632 0.7610 0.7610 0.7610 0.7610 6.2036 6.2036 6.2036 6.2036 9.0044 9.0044 9.0044 9.0044 9.1611 9.1611 9.1611 9.1611 10.7785 10.7785 10.7785 10.7785 11.7971 11.7971 11.7971 11.7971 12.1722 12.1722 12.1722 12.1722 13.7382 13.7382 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 0.0039 0.0039 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5422 PWs) bands (ev): -59.5682 -59.5682 -59.5533 -59.5533 -31.6593 -31.6593 -31.6228 -31.6228 -30.7126 -30.7126 -30.6697 -30.6697 -30.6525 -30.6525 -30.6186 -30.6186 -0.6766 -0.6766 1.0691 1.0691 6.4079 6.4079 7.9972 7.9972 8.3911 8.3911 8.6798 8.6798 9.5363 9.5363 9.6288 9.6288 10.2743 10.2743 11.3395 11.3395 11.7697 11.7697 11.9762 11.9762 12.0181 12.0181 12.5832 12.5832 13.2552 13.2552 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 0.0283 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1562 ( 5415 PWs) bands (ev): -59.5657 -59.5657 -59.5549 -59.5549 -31.6532 -31.6532 -31.6274 -31.6274 -30.6996 -30.6996 -30.6672 -30.6672 -30.6549 -30.6549 -30.6331 -30.6331 -0.4801 -0.4801 0.7250 0.7250 6.7269 6.7269 8.1205 8.1205 8.4060 8.4060 8.7911 8.7911 9.4010 9.4010 9.4893 9.4893 10.6870 10.6870 11.1065 11.1065 11.4699 11.4699 11.6559 11.6559 12.4124 12.4124 12.8847 12.8847 13.3368 13.3368 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3124 ( 5386 PWs) bands (ev): -59.5582 -59.5582 -59.5582 -59.5582 -31.6393 -31.6393 -31.6393 -31.6393 -30.6673 -30.6673 -30.6673 -30.6673 -30.6602 -30.6602 -30.6602 -30.6602 0.0552 0.0552 0.0563 0.0563 7.4027 7.4027 7.4043 7.4043 9.0364 9.0364 9.0855 9.0855 9.2334 9.2334 9.2986 9.2986 10.9631 10.9631 10.9891 10.9891 11.3027 11.3027 11.3182 11.3182 12.7907 12.7907 12.8299 12.8299 13.2718 13.2718 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 ( 5410 PWs) bands (ev): -59.5645 -59.5645 -59.5539 -59.5539 -31.6615 -31.6615 -31.6254 -31.6254 -30.7136 -30.7136 -30.6745 -30.6745 -30.6571 -30.6571 -30.6190 -30.6190 0.1409 0.1409 1.1317 1.1317 6.7466 6.7466 7.4200 7.4200 7.7026 7.7026 8.4331 8.4331 8.9489 8.9489 9.1144 9.1144 10.5240 10.5240 11.6413 11.6413 11.7234 11.7234 11.8884 11.8884 12.0254 12.0254 12.1239 12.1239 12.8351 12.8351 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 0.9973 0.9973 0.4681 0.4681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1562 ( 5408 PWs) bands (ev): -59.5638 -59.5638 -59.5543 -59.5543 -31.6553 -31.6553 -31.6301 -31.6301 -30.7004 -30.7004 -30.6723 -30.6723 -30.6595 -30.6595 -30.6337 -30.6337 0.2753 0.2753 0.9766 0.9766 6.5959 6.5959 7.0105 7.0105 8.2892 8.2892 8.6573 8.6573 8.9606 8.9606 9.1287 9.1287 10.6633 10.6633 11.2845 11.2845 11.5935 11.5935 11.8550 11.8550 12.0145 12.0145 12.5675 12.5675 12.7040 12.7040 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3124 ( 5416 PWs) bands (ev): -59.5596 -59.5596 -59.5596 -59.5596 -31.6422 -31.6422 -31.6421 -31.6421 -30.6703 -30.6703 -30.6702 -30.6702 -30.6637 -30.6637 -30.6637 -30.6637 0.6135 0.6135 0.6168 0.6168 6.6435 6.6435 6.6481 6.6481 8.6951 8.6951 8.7262 8.7262 9.1110 9.1110 9.1172 9.1172 10.9048 10.9048 10.9134 10.9134 11.6622 11.6622 11.6665 11.6665 12.2636 12.2636 12.2795 12.2795 13.1743 13.1743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5402 PWs) bands (ev): -59.5648 -59.5648 -59.5519 -59.5519 -31.6621 -31.6621 -31.6269 -31.6269 -30.7135 -30.7135 -30.6771 -30.6771 -30.6590 -30.6590 -30.6193 -30.6193 0.8213 0.8213 0.9467 0.9467 5.9375 5.9375 7.5505 7.5505 8.2626 8.2626 8.3983 8.3983 8.5269 8.5269 8.8627 8.8627 10.7373 10.7373 11.5614 11.5614 11.7177 11.7177 11.8682 11.8682 11.8909 11.8909 12.1712 12.1712 12.3485 12.3485 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 0.5722 0.5722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1562 ( 5405 PWs) bands (ev): -59.5623 -59.5623 -59.5546 -59.5546 -31.6564 -31.6564 -31.6313 -31.6313 -30.7009 -30.7009 -30.6745 -30.6745 -30.6615 -30.6615 -30.6338 -30.6338 0.8553 0.8553 0.9465 0.9465 5.9780 5.9780 6.9212 6.9212 8.2951 8.2951 8.5409 8.5409 8.8902 8.8902 8.9691 8.9691 10.7208 10.7208 11.3734 11.3734 11.7606 11.7606 11.8326 11.8326 12.0762 12.0762 12.2241 12.2241 12.3698 12.3698 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 0.0539 0.0539 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3124 ( 5402 PWs) bands (ev): -59.5581 -59.5581 -59.5581 -59.5581 -31.6432 -31.6432 -31.6431 -31.6431 -30.6717 -30.6717 -30.6716 -30.6716 -30.6645 -30.6645 -30.6644 -30.6644 0.9156 0.9156 0.9204 0.9204 6.2532 6.2532 6.2571 6.2571 8.4877 8.4877 8.5444 8.5444 9.0056 9.0056 9.0374 9.0374 10.9796 10.9796 10.9836 10.9836 11.8932 11.8932 11.9351 11.9351 11.9777 11.9777 12.0089 12.0089 13.0601 13.0678 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 ( 5390 PWs) bands (ev): -59.5637 -59.5637 -59.5511 -59.5511 -31.6622 -31.6622 -31.6270 -31.6270 -30.7133 -30.7133 -30.6774 -30.6774 -30.6594 -30.6594 -30.6195 -30.6195 0.7995 0.7995 1.1105 1.1105 6.3604 6.3604 7.2011 7.2011 7.5107 7.5107 8.2601 8.2601 8.6104 8.6104 9.1209 9.1209 10.9613 10.9613 11.6855 11.6855 11.7376 11.7376 11.7996 11.7996 11.8338 11.8338 12.2410 12.2410 12.6746 12.6746 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 0.9344 0.9344 0.2364 0.2364 0.0032 0.0032 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1562 ( 5401 PWs) bands (ev): -59.5625 -59.5625 -59.5538 -59.5538 -31.6565 -31.6565 -31.6316 -31.6316 -30.7006 -30.7006 -30.6749 -30.6749 -30.6623 -30.6623 -30.6342 -30.6342 0.8544 0.8544 1.0760 1.0760 6.5025 6.5025 6.9048 6.9048 7.4224 7.4224 8.4566 8.4566 8.7979 8.7979 8.8680 8.8680 11.0630 11.0630 11.3526 11.3526 11.5753 11.5753 11.8929 11.8929 12.1077 12.1077 12.2851 12.2851 12.4459 12.4459 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 0.0000 0.0000 k = 0.2857 0.4949-0.3124 ( 5410 PWs) bands (ev): -59.5587 -59.5587 -59.5587 -59.5587 -31.6436 -31.6436 -31.6434 -31.6434 -30.6702 -30.6702 -30.6700 -30.6700 -30.6669 -30.6669 -30.6669 -30.6669 0.9719 0.9719 0.9790 0.9790 6.6409 6.6409 6.6642 6.6642 7.7624 7.7624 7.8367 7.8367 8.9651 8.9651 8.9889 8.9889 11.1306 11.1306 11.1327 11.1327 11.7569 11.7569 11.7693 11.7693 12.1234 12.1234 12.1241 12.1241 12.7138 12.7138 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 0.0699 0.0699 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.7216 ev ! total energy = -383.46359099 Ry Harris-Foulkes estimate = -383.46359099 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -192.15824036 Ry hartree contribution = 110.21125414 Ry xc contribution = -62.54354298 Ry ewald contribution = -238.97260312 Ry smearing contrib. (-TS) = -0.00045867 Ry convergence has been achieved in 11 iterations Writing output data file CrAs.save init_run : 0.75s CPU 0.80s WALL ( 1 calls) electrons : 24.88s CPU 25.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.68s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.05s CPU 22.44s WALL ( 11 calls) sum_band : 2.55s CPU 2.57s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.25s CPU 0.25s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 552 calls) cegterg : 21.10s CPU 21.38s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.05s WALL ( 264 calls) addusdens : 0.03s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 13.36s CPU 13.57s WALL ( 1198 calls) s_psi : 0.34s CPU 0.34s WALL ( 1198 calls) g_psi : 0.02s CPU 0.04s WALL ( 910 calls) cdiaghg : 5.56s CPU 5.69s WALL ( 1174 calls) cegterg:over : 0.74s CPU 0.74s WALL ( 910 calls) cegterg:upda : 0.75s CPU 0.67s WALL ( 910 calls) cegterg:last : 0.19s CPU 0.21s WALL ( 264 calls) cdiaghg:chol : 0.30s CPU 0.33s WALL ( 1174 calls) cdiaghg:inve : 0.22s CPU 0.20s WALL ( 1174 calls) cdiaghg:para : 0.27s CPU 0.32s WALL ( 2348 calls) Called by h_psi: h_psi:vloc : 11.90s CPU 12.08s WALL ( 1198 calls) h_psi:vnl : 1.39s CPU 1.44s WALL ( 1198 calls) add_vuspsi : 0.64s CPU 0.69s WALL ( 1198 calls) General routines calbec : 0.92s CPU 0.95s WALL ( 1462 calls) fft : 0.04s CPU 0.04s WALL ( 224 calls) fftw : 13.28s CPU 13.49s WALL ( 160784 calls) Parallel routines fft_scatter : 5.29s CPU 5.28s WALL ( 161008 calls) PWSCF : 27.18s CPU 28.52s WALL This run was terminated on: 20:35:54 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=