Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:14:53 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 29 29 8 1221 1221 186 Max 30 30 9 1230 1230 193 Sum 1069 1069 313 44149 44149 6813 bravais-lattice index = 14 lattice parameter (alat) = 7.0109 a.u. unit-cell volume = 457.7871 (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)= 7.010883 celldm(2)= 1.000000 celldm(3)= 1.533962 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 1.533962 ) 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 0.651907 ) PseudoPot. # 1 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 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Mn 15.00 54.93800 Mn( 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 ) ( -0.7669811 ) 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 ) ( 0.7669811 ) 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 ) ( -0.7669811 ) 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 ) ( -0.7669811 ) 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 ) ( 0.7669811 ) 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 ) ( 0.7669811 ) 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 ) ( 0.7669811 ) 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 ) ( -0.7669811 ) 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 ) ( 0.7669811 ) 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 ) ( 0.7669811 ) 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 ) ( -0.7669811 ) 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 ) ( -0.7669811 ) 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 0.1629766), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3259533), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1629766), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3259533), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1629766), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3259533), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1629766), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3259533), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1629766), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3259533), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1629766), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3259533), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1629766), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3259533), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1629766), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3259533), 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: 44149 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 306, 48) NL pseudopotentials 0.22 Mb ( 153, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1230) G-vector shells 0.00 Mb ( 579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 306, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99850, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 21.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 3.7 secs total energy = -450.23026608 Ry Harris-Foulkes estimate = -450.72482527 Ry estimated scf accuracy < 0.64049351 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.6 total cpu time spent up to now is 6.6 secs total energy = -449.27495668 Ry Harris-Foulkes estimate = -451.59513803 Ry estimated scf accuracy < 10.72646246 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.3 total cpu time spent up to now is 9.3 secs total energy = -450.55445872 Ry Harris-Foulkes estimate = -450.58620290 Ry estimated scf accuracy < 0.16312581 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 11.0 secs total energy = -450.56246928 Ry Harris-Foulkes estimate = -450.56570496 Ry estimated scf accuracy < 0.01479946 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 3.8 total cpu time spent up to now is 13.3 secs total energy = -450.56653644 Ry Harris-Foulkes estimate = -450.56696529 Ry estimated scf accuracy < 0.00177588 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -450.56675728 Ry Harris-Foulkes estimate = -450.56675961 Ry estimated scf accuracy < 0.00001069 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 4.8 total cpu time spent up to now is 18.6 secs total energy = -450.56675217 Ry Harris-Foulkes estimate = -450.56678202 Ry estimated scf accuracy < 0.00013836 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-08, avg # of iterations = 3.2 total cpu time spent up to now is 21.1 secs total energy = -450.56676452 Ry Harris-Foulkes estimate = -450.56676475 Ry estimated scf accuracy < 0.00000081 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 3.3 total cpu time spent up to now is 23.2 secs total energy = -450.56676466 Ry Harris-Foulkes estimate = -450.56676467 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.3 total cpu time spent up to now is 25.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5467 PWs) bands (ev): -67.5651 -67.5651 -67.5393 -67.5393 -37.3634 -37.3634 -37.3280 -37.3280 -36.2195 -36.2195 -36.1567 -36.1567 -36.0832 -36.0832 -36.0712 -36.0712 -1.9318 -1.9318 0.4734 0.4734 5.0862 5.0862 7.8390 7.8390 7.9168 7.9168 8.9609 8.9609 9.8489 9.8489 9.8514 9.8514 10.1382 10.1382 10.2019 10.2019 11.0185 11.0185 11.0557 11.0557 11.6047 11.6047 11.9030 11.9030 12.3579 12.3579 12.6500 12.6500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1630 ( 5497 PWs) bands (ev): -67.5630 -67.5630 -67.5482 -67.5482 -37.3579 -37.3579 -37.3328 -37.3328 -36.2109 -36.2109 -36.1663 -36.1663 -36.0814 -36.0814 -36.0731 -36.0731 -1.6927 -1.6927 -0.0833 -0.0833 5.9975 5.9975 8.0403 8.0403 8.1152 8.1152 8.9223 8.9223 9.5257 9.5257 9.5507 9.5507 9.9662 9.9662 9.9698 9.9698 10.7029 10.7029 10.7195 10.7195 11.5311 11.5311 11.8192 11.8192 12.5921 12.5921 12.7707 12.7707 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 0.0000-0.3260 ( 5502 PWs) bands (ev): -67.5562 -67.5562 -67.5562 -67.5562 -37.3450 -37.3450 -37.3450 -37.3450 -36.1891 -36.1891 -36.1891 -36.1891 -36.0772 -36.0772 -36.0772 -36.0772 -1.0158 -1.0158 -1.0158 -1.0158 7.8217 7.8217 7.8217 7.8217 8.6382 8.6382 8.6382 8.6382 8.7010 8.7010 8.7010 8.7010 10.3012 10.3012 10.3012 10.3012 10.3041 10.3041 10.3041 10.3041 11.0670 11.0670 11.0670 11.0670 13.7909 13.7909 13.7909 13.7909 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 0.1650-0.0000 ( 5517 PWs) bands (ev): -67.5641 -67.5641 -67.5495 -67.5495 -37.3639 -37.3639 -37.3284 -37.3284 -36.2200 -36.2200 -36.1570 -36.1570 -36.0842 -36.0842 -36.0724 -36.0724 -1.6931 -1.6931 0.5233 0.5233 5.3773 5.3773 7.6893 7.6893 7.9199 7.9199 8.7039 8.7039 9.3629 9.3629 9.5710 9.5710 9.6670 9.6670 10.2483 10.2483 10.9417 10.9417 11.0263 11.0263 11.1350 11.1350 11.7441 11.7441 12.2558 12.2558 13.2133 13.2133 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 0.0205 0.0205 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 0.1630 ( 5511 PWs) bands (ev): -67.5622 -67.5622 -67.5511 -67.5511 -37.3583 -37.3583 -37.3333 -37.3333 -36.2112 -36.2112 -36.1667 -36.1667 -36.0824 -36.0824 -36.0741 -36.0741 -1.4648 -1.4648 0.0341 0.0341 6.1010 6.1010 7.9456 7.9456 8.1130 8.1130 8.5603 8.5603 8.9052 8.9052 9.3141 9.3141 9.8261 9.8261 10.1249 10.1249 10.6229 10.6229 10.7119 10.7119 11.7927 11.7927 11.9730 11.9730 12.2511 12.2511 12.5431 12.5431 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 0.1650-0.3260 ( 5516 PWs) bands (ev): -67.5573 -67.5573 -67.5573 -67.5573 -37.3455 -37.3455 -37.3455 -37.3455 -36.1894 -36.1894 -36.1894 -36.1894 -36.0783 -36.0783 -36.0783 -36.0783 -0.8245 -0.8245 -0.8245 -0.8245 7.4461 7.4461 7.4461 7.4461 8.5814 8.5814 8.5814 8.5814 8.6541 8.6541 8.6541 8.6541 10.1976 10.1976 10.1976 10.1976 10.3422 10.3422 10.3422 10.3422 11.4220 11.4220 11.4220 11.4220 12.9731 12.9731 12.9731 12.9731 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 ( 5527 PWs) bands (ev): -67.5638 -67.5638 -67.5518 -67.5518 -37.3646 -37.3646 -37.3296 -37.3296 -36.2205 -36.2205 -36.1577 -36.1577 -36.0865 -36.0865 -36.0745 -36.0745 -1.0328 -1.0328 0.6019 0.6019 6.2002 6.2002 6.7890 6.7890 7.6575 7.6575 7.9665 7.9665 8.8947 8.8947 9.1021 9.1021 9.2449 9.2449 10.4973 10.4973 10.8034 10.8034 10.8696 10.8696 11.0250 11.0250 11.3230 11.3230 11.9597 11.9597 12.5101 12.5101 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 0.9982 0.9982 0.8068 0.8068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1630 ( 5522 PWs) bands (ev): -67.5614 -67.5614 -67.5532 -67.5532 -37.3592 -37.3592 -37.3344 -37.3344 -36.2118 -36.2118 -36.1673 -36.1673 -36.0847 -36.0847 -36.0763 -36.0763 -0.8421 -0.8421 0.2949 0.2949 6.1518 6.1518 6.9563 6.9563 7.8979 7.8979 8.1191 8.1191 8.7376 8.7376 9.0173 9.0173 9.4881 9.4881 10.4040 10.4040 10.5002 10.5002 10.7595 10.7595 11.2024 11.2024 11.7958 11.7958 12.0191 12.0191 12.2689 12.2689 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3260 ( 5506 PWs) bands (ev): -67.5560 -67.5560 -67.5560 -67.5560 -37.3464 -37.3464 -37.3464 -37.3464 -36.1899 -36.1899 -36.1899 -36.1899 -36.0805 -36.0805 -36.0805 -36.0805 -0.3280 -0.3280 -0.3280 -0.3280 6.4868 6.4868 6.4868 6.4868 8.5033 8.5033 8.5033 8.5033 8.6277 8.6277 8.6277 8.6277 10.0072 10.0072 10.0072 10.0072 10.5275 10.5275 10.5275 10.5275 11.4962 11.4962 11.4962 11.4962 12.6047 12.6047 12.6047 12.6047 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 ( 5524 PWs) bands (ev): -67.5626 -67.5626 -67.5520 -67.5520 -37.3653 -37.3653 -37.3305 -37.3305 -36.2209 -36.2209 -36.1582 -36.1582 -36.0883 -36.0883 -36.0761 -36.0761 -0.1803 -0.1803 0.4827 0.4827 5.4651 5.4651 7.2966 7.2966 7.3939 7.3939 7.9281 7.9281 8.2513 8.2513 8.9512 8.9512 9.2146 9.2146 10.6782 10.6782 10.7040 10.7040 10.7726 10.7726 10.8092 10.8092 11.0674 11.0674 11.3540 11.3540 12.0847 12.0847 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 0.9998 0.9998 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1630 ( 5529 PWs) bands (ev): -67.5614 -67.5614 -67.5540 -67.5540 -37.3598 -37.3598 -37.3353 -37.3353 -36.2122 -36.2122 -36.1678 -36.1678 -36.0866 -36.0866 -36.0780 -36.0780 -0.0744 -0.0744 0.4006 0.4006 5.4150 5.4150 6.3530 6.3530 8.0488 8.0488 8.1078 8.1078 8.4882 8.4882 8.9093 8.9093 9.3201 9.3201 10.5103 10.5103 10.6809 10.6809 10.8566 10.8566 10.8875 10.8875 11.2189 11.2189 11.4987 11.4987 12.3884 12.3884 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 0.9159 0.9159 0.5284 0.5284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3260 ( 5540 PWs) bands (ev): -67.5588 -67.5588 -67.5588 -67.5588 -37.3472 -37.3472 -37.3472 -37.3472 -36.1904 -36.1904 -36.1904 -36.1904 -36.0823 -36.0823 -36.0823 -36.0823 0.1745 0.1745 0.1745 0.1745 5.6314 5.6314 5.6314 5.6314 8.3975 8.3975 8.3975 8.3975 8.5314 8.5314 8.5314 8.5314 10.0051 10.0051 10.0051 10.0051 10.7772 10.7772 10.7772 10.7772 11.0151 11.0151 11.0151 11.0151 12.5956 12.5956 12.5956 12.5956 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 0.9997 0.9997 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5530 PWs) bands (ev): -67.5641 -67.5641 -67.5517 -67.5517 -37.3644 -37.3644 -37.3293 -37.3293 -36.2204 -36.2204 -36.1575 -36.1575 -36.0859 -36.0859 -36.0739 -36.0739 -1.2424 -1.2424 0.5920 0.5920 5.9370 5.9370 7.4149 7.4149 7.7273 7.7273 7.9009 7.9009 8.8113 8.8113 9.0888 9.0888 9.4251 9.4251 10.4459 10.4459 10.8397 10.8397 10.8982 10.8982 11.0138 11.0138 11.5254 11.5254 12.1004 12.1004 13.4802 13.4802 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 0.9741 0.9741 0.3379 0.3379 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1630 ( 5531 PWs) bands (ev): -67.5640 -67.5640 -67.5524 -67.5524 -37.3589 -37.3589 -37.3341 -37.3341 -36.2116 -36.2116 -36.1671 -36.1671 -36.0842 -36.0842 -36.0757 -36.0757 -1.0381 -1.0381 0.2264 0.2264 6.2171 6.2171 7.4862 7.4862 7.8740 7.8740 8.0576 8.0576 8.7351 8.7351 8.8055 8.8055 9.8563 9.8563 10.2131 10.2131 10.5739 10.5739 10.7110 10.7110 11.3158 11.3158 11.7674 11.7674 12.2093 12.2093 12.6674 12.6674 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 0.2474-0.3260 ( 5518 PWs) bands (ev): -67.5571 -67.5571 -67.5571 -67.5571 -37.3462 -37.3462 -37.3462 -37.3462 -36.1897 -36.1897 -36.1897 -36.1897 -36.0799 -36.0799 -36.0799 -36.0799 -0.4789 -0.4789 -0.4780 -0.4780 6.8292 6.8292 6.8326 6.8326 8.3971 8.3971 8.4017 8.4017 8.6467 8.6467 8.6707 8.6707 10.1143 10.1143 10.1464 10.1464 10.3977 10.3977 10.4171 10.4171 11.7482 11.7482 11.7902 11.7902 12.0840 12.0840 12.0996 12.0996 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 ( 5543 PWs) bands (ev): -67.5654 -67.5654 -67.5524 -67.5524 -37.3651 -37.3651 -37.3303 -37.3303 -36.2209 -36.2209 -36.1581 -36.1581 -36.0880 -36.0880 -36.0758 -36.0758 -0.4748 -0.4748 0.6056 0.6056 6.1332 6.1332 6.9149 6.9149 7.1826 7.1826 7.7411 7.7411 8.4180 8.4180 8.5022 8.5022 9.5947 9.5947 10.7127 10.7127 10.7336 10.7336 10.8185 10.8185 11.0240 11.0240 11.0796 11.0796 11.6745 11.6745 12.5341 12.5341 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 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1630 ( 5539 PWs) bands (ev): -67.5628 -67.5628 -67.5543 -67.5543 -37.3597 -37.3597 -37.3351 -37.3351 -36.2121 -36.2121 -36.1677 -36.1677 -36.0862 -36.0862 -36.0776 -36.0776 -0.3293 -0.3293 0.4359 0.4359 5.9947 5.9947 6.4543 6.4543 7.6830 7.6830 8.0667 8.0667 8.3429 8.3429 8.5810 8.5810 9.7856 9.7856 10.3986 10.3986 10.6611 10.6611 10.8541 10.8541 10.8979 10.8979 11.4398 11.4398 11.5571 11.5571 12.5367 12.5367 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 0.9289 0.9289 0.3433 0.3433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3260 ( 5526 PWs) bands (ev): -67.5574 -67.5574 -67.5574 -67.5574 -37.3470 -37.3470 -37.3470 -37.3470 -36.1903 -36.1903 -36.1903 -36.1903 -36.0819 -36.0819 -36.0819 -36.0819 0.0391 0.0391 0.0419 0.0419 6.0620 6.0620 6.0652 6.0652 8.0064 8.0064 8.0434 8.0434 8.5839 8.5839 8.5977 8.5977 10.0843 10.0843 10.0967 10.0967 10.6958 10.6958 10.7048 10.7048 11.1264 11.1264 11.1364 11.1364 12.0085 12.0085 12.0119 12.0119 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 ( 5542 PWs) bands (ev): -67.5630 -67.5630 -67.5543 -67.5543 -37.3655 -37.3655 -37.3308 -37.3308 -36.2211 -36.2211 -36.1583 -36.1583 -36.0889 -36.0889 -36.0767 -36.0767 0.1601 0.1601 0.3982 0.3982 5.3813 5.3813 7.0687 7.0687 7.7309 7.7309 7.8200 7.8200 7.9763 7.9763 8.2428 8.2428 9.7456 9.7456 10.6751 10.6751 10.7254 10.7254 10.8114 10.8114 10.8845 10.8845 11.1098 11.1098 11.1751 11.1751 12.3055 12.3055 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 0.9967 0.9967 0.5823 0.5823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1630 ( 5531 PWs) bands (ev): -67.5606 -67.5606 -67.5549 -67.5549 -37.3600 -37.3600 -37.3355 -37.3355 -36.2123 -36.2123 -36.1679 -36.1679 -36.0871 -36.0871 -36.0785 -36.0785 0.2132 0.2132 0.3855 0.3855 5.4073 5.4073 6.3964 6.3964 7.6129 7.6129 7.9392 7.9392 8.3574 8.3574 8.4700 8.4700 9.8159 9.8159 10.5304 10.5304 10.6663 10.6663 10.8210 10.8210 11.0202 11.0202 11.0732 11.0732 11.2948 11.2948 12.7395 12.7395 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 0.9933 0.9933 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3260 ( 5550 PWs) bands (ev): -67.5595 -67.5595 -67.5595 -67.5595 -37.3475 -37.3475 -37.3474 -37.3474 -36.1906 -36.1906 -36.1906 -36.1906 -36.0829 -36.0829 -36.0828 -36.0828 0.3176 0.3176 0.3218 0.3218 5.6808 5.6808 5.6820 5.6820 7.8013 7.8013 7.8488 7.8488 8.5064 8.5064 8.5332 8.5332 10.1449 10.1449 10.1518 10.1518 10.7767 10.7767 10.8057 10.8057 10.9231 10.9231 10.9395 10.9395 11.8989 11.8989 11.9048 11.9048 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 0.9978 0.9978 0.0760 0.0760 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5538 PWs) bands (ev): -67.5621 -67.5621 -67.5545 -67.5545 -37.3655 -37.3655 -37.3309 -37.3309 -36.2211 -36.2211 -36.1583 -36.1583 -36.0892 -36.0892 -36.0770 -36.0770 0.1635 0.1635 0.5301 0.5301 5.6687 5.6687 6.7317 6.7317 6.9873 6.9873 7.7573 7.7573 8.1419 8.1419 8.5171 8.5171 9.8789 9.8789 10.6716 10.6716 10.8198 10.8198 10.8266 10.8266 10.8780 10.8780 11.1059 11.1059 11.5643 11.5643 12.6290 12.6290 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 0.9939 0.9939 0.9899 0.9899 0.6921 0.6921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1630 ( 5548 PWs) bands (ev): -67.5614 -67.5614 -67.5568 -67.5568 -37.3601 -37.3601 -37.3356 -37.3356 -36.2124 -36.2124 -36.1680 -36.1680 -36.0874 -36.0874 -36.0788 -36.0788 0.2292 0.2292 0.4910 0.4910 5.8524 5.8524 6.3715 6.3715 6.8243 6.8243 7.8717 7.8717 8.3116 8.3116 8.3503 8.3503 10.0256 10.0256 10.4725 10.4725 10.6083 10.6083 10.8922 10.8922 10.9625 10.9625 11.2001 11.2001 11.3493 11.3493 11.9923 11.9923 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 0.4425 0.4425 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3260 ( 5534 PWs) bands (ev): -67.5578 -67.5578 -67.5578 -67.5578 -37.3475 -37.3475 -37.3475 -37.3475 -36.1906 -36.1906 -36.1906 -36.1906 -36.0831 -36.0831 -36.0830 -36.0830 0.3704 0.3704 0.3766 0.3766 6.0699 6.0699 6.0862 6.0862 7.0815 7.0815 7.1457 7.1457 8.4886 8.4886 8.5119 8.5119 10.2651 10.2651 10.2677 10.2677 10.6480 10.6480 10.6617 10.6617 11.0640 11.0640 11.0699 11.0699 11.5620 11.5620 11.5841 11.5841 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 10.8891 ev ! total energy = -450.56676466 Ry Harris-Foulkes estimate = -450.56676467 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.61710203 Ry hartree contribution = 145.82251293 Ry xc contribution = -68.28616078 Ry ewald contribution = -265.48538106 Ry smearing contrib. (-TS) = -0.00063372 Ry convergence has been achieved in 10 iterations Writing output data file MnAs.save init_run : 0.76s CPU 0.80s WALL ( 1 calls) electrons : 23.23s CPU 23.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.68s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.56s CPU 20.96s WALL ( 10 calls) sum_band : 2.40s CPU 2.43s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.02s WALL ( 11 calls) newd : 0.22s CPU 0.23s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 504 calls) cegterg : 19.73s CPU 19.97s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.04s WALL ( 240 calls) addusdens : 0.03s CPU 0.03s WALL ( 10 calls) Called by *egterg: h_psi : 12.61s CPU 12.94s WALL ( 1016 calls) s_psi : 0.32s CPU 0.33s WALL ( 1016 calls) g_psi : 0.02s CPU 0.04s WALL ( 752 calls) cdiaghg : 5.12s CPU 5.02s WALL ( 992 calls) cegterg:over : 0.79s CPU 0.73s WALL ( 752 calls) cegterg:upda : 0.62s CPU 0.63s WALL ( 752 calls) cegterg:last : 0.16s CPU 0.21s WALL ( 240 calls) cdiaghg:chol : 0.24s CPU 0.30s WALL ( 992 calls) cdiaghg:inve : 0.18s CPU 0.18s WALL ( 992 calls) cdiaghg:para : 0.25s CPU 0.29s WALL ( 1984 calls) Called by h_psi: h_psi:vloc : 11.20s CPU 11.48s WALL ( 1016 calls) h_psi:vnl : 1.37s CPU 1.41s WALL ( 1016 calls) add_vuspsi : 0.62s CPU 0.67s WALL ( 1016 calls) General routines calbec : 0.98s CPU 0.93s WALL ( 1256 calls) fft : 0.04s CPU 0.04s WALL ( 205 calls) fftw : 12.47s CPU 12.82s WALL ( 153620 calls) Parallel routines fft_scatter : 4.69s CPU 4.97s WALL ( 153825 calls) PWSCF : 25.69s CPU 26.92s WALL This run was terminated on: 13:15:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=