Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:24 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 57 40 11 3025 1756 264 Max 58 41 12 3036 1788 268 Sum 2077 1459 421 109039 63863 9563 bravais-lattice index = 14 lattice parameter (alat) = 8.1258 a.u. unit-cell volume = 661.3258 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 8.125822 celldm(2)= 1.000000 celldm(3)= 1.423256 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 1.423256 ) 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 0.702614 ) PseudoPot. # 1 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 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Mn 15.00 54.93800 Mn( 1.00) Bi 15.00 208.98040 Bi( 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 ) ( -0.7116279 ) 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 ) ( 0.7116279 ) 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 ) ( -0.7116279 ) 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 ) ( -0.7116279 ) 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 ) ( 0.7116279 ) 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 ) ( 0.7116279 ) 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 ) ( 0.7116279 ) 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 ) ( -0.7116279 ) 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 ) ( 0.7116279 ) 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 ) ( 0.7116279 ) 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 ) ( -0.7116279 ) 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 ) ( -0.7116279 ) 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 0.1756536), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3513072), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1756536), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3513072), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1756536), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3513072), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1756536), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3513072), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1756536), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3513072), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1756536), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3513072), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1756536), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3513072), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1756536), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3513072), 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: 109039 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 63863 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 464, 72) NL pseudopotentials 0.48 Mb ( 232, 136) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3030) G-vector shells 0.01 Mb ( 1472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 464, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 59.99724, renormalised to 60.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 1.5 total cpu time spent up to now is 11.4 secs total energy = -718.91884116 Ry Harris-Foulkes estimate = -719.14665162 Ry estimated scf accuracy < 0.33843181 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.6 total cpu time spent up to now is 16.8 secs total energy = -718.80725710 Ry Harris-Foulkes estimate = -719.06634348 Ry estimated scf accuracy < 0.58886416 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 3.1 total cpu time spent up to now is 22.0 secs total energy = -718.89290502 Ry Harris-Foulkes estimate = -719.15223991 Ry estimated scf accuracy < 1.27245147 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.3 total cpu time spent up to now is 26.3 secs total energy = -719.00411775 Ry Harris-Foulkes estimate = -719.00780443 Ry estimated scf accuracy < 0.01182476 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 2.5 total cpu time spent up to now is 30.6 secs total energy = -719.00619854 Ry Harris-Foulkes estimate = -719.00686465 Ry estimated scf accuracy < 0.00273887 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-06, avg # of iterations = 2.3 total cpu time spent up to now is 34.7 secs total energy = -719.00658236 Ry Harris-Foulkes estimate = -719.00660370 Ry estimated scf accuracy < 0.00008205 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.9 total cpu time spent up to now is 39.3 secs total energy = -719.00660124 Ry Harris-Foulkes estimate = -719.00660323 Ry estimated scf accuracy < 0.00000652 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.1 total cpu time spent up to now is 43.3 secs total energy = -719.00660246 Ry Harris-Foulkes estimate = -719.00660249 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 3.2 total cpu time spent up to now is 48.5 secs total energy = -719.00660249 Ry Harris-Foulkes estimate = -719.00660250 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 52.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8031 PWs) bands (ev): -67.0951 -67.0951 -67.0947 -67.0947 -36.8930 -36.8930 -36.8770 -36.8770 -35.7462 -35.7462 -35.7186 -35.7186 -35.6152 -35.6152 -35.6106 -35.6106 -12.7250 -12.7250 -12.7051 -12.7051 -12.7043 -12.7043 -12.6963 -12.6963 -9.7544 -9.7544 -9.7415 -9.7415 -9.7240 -9.7240 -9.7186 -9.7186 -9.7173 -9.7173 -9.7128 -9.7128 -0.5754 -0.5754 1.3669 1.3669 6.4810 6.4810 8.7374 8.7374 9.2528 9.2528 9.8061 9.8061 10.4408 10.4408 10.4598 10.4598 10.7897 10.7897 10.8460 10.8460 10.9118 10.9118 11.2735 11.2735 11.3143 11.3143 12.2322 12.2322 12.9680 12.9680 13.9503 13.9504 14.3479 14.3482 14.4433 14.4433 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 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 0.1757 ( 8019 PWs) bands (ev): -67.0963 -67.0963 -67.0923 -67.0923 -36.8905 -36.8905 -36.8793 -36.8793 -35.7422 -35.7422 -35.7228 -35.7228 -35.6145 -35.6145 -35.6111 -35.6111 -12.7221 -12.7221 -12.7080 -12.7080 -12.7032 -12.7032 -12.6975 -12.6975 -9.7484 -9.7484 -9.7407 -9.7407 -9.7303 -9.7303 -9.7189 -9.7189 -9.7156 -9.7156 -9.7146 -9.7146 -0.3733 -0.3733 0.9469 0.9469 7.2107 7.2107 8.9589 8.9589 9.4203 9.4203 9.7692 9.7692 10.0670 10.0670 10.4847 10.4847 10.5468 10.5468 10.5554 10.5554 11.0481 11.0481 11.0840 11.0840 11.5377 11.5377 11.7921 11.7921 12.8500 12.8500 13.4737 13.4737 13.7626 13.7626 14.7980 14.7983 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3513 ( 7988 PWs) bands (ev): -67.0925 -67.0925 -67.0925 -67.0925 -36.8848 -36.8848 -36.8848 -36.8848 -35.7325 -35.7325 -35.7325 -35.7325 -35.6128 -35.6128 -35.6128 -35.6128 -12.7150 -12.7150 -12.7150 -12.7150 -12.7004 -12.7004 -12.7004 -12.7004 -9.7372 -9.7372 -9.7372 -9.7372 -9.7337 -9.7337 -9.7337 -9.7337 -9.7133 -9.7133 -9.7133 -9.7133 0.1934 0.1934 0.1934 0.1934 8.6706 8.6706 8.6706 8.6706 9.6578 9.6578 9.6578 9.6578 9.8862 9.8862 9.8862 9.8862 10.7897 10.7897 10.7897 10.7897 10.7986 10.7986 10.7986 10.7986 11.1576 11.1576 11.1576 11.1576 13.2372 13.2372 13.2372 13.2372 14.2930 14.2930 14.2930 14.2930 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4552 0.4552 0.4552 0.4552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 8002 PWs) bands (ev): -67.0941 -67.0941 -67.0922 -67.0922 -36.8930 -36.8930 -36.8771 -36.8771 -35.7462 -35.7462 -35.7187 -35.7187 -35.6152 -35.6152 -35.6106 -35.6106 -12.7236 -12.7236 -12.7061 -12.7061 -12.7026 -12.7026 -12.6961 -12.6961 -9.7528 -9.7528 -9.7403 -9.7403 -9.7251 -9.7251 -9.7169 -9.7169 -9.7150 -9.7150 -9.7128 -9.7128 -0.4086 -0.4086 1.3816 1.3816 6.6998 6.6998 8.6802 8.6802 9.2356 9.2356 9.3979 9.3979 10.0109 10.0109 10.2953 10.2953 10.5336 10.5336 10.8776 10.8776 11.0525 11.0525 11.2717 11.2717 11.3088 11.3088 11.9660 11.9660 12.2241 12.2241 13.1758 13.1758 13.8580 13.8580 14.7796 14.7796 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0002 0.0002 0.0000 0.0000 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 0.1757 ( 7998 PWs) bands (ev): -67.0934 -67.0934 -67.0926 -67.0926 -36.8906 -36.8906 -36.8793 -36.8793 -35.7422 -35.7422 -35.7228 -35.7228 -35.6145 -35.6145 -35.6113 -35.6113 -12.7212 -12.7212 -12.7088 -12.7088 -12.7016 -12.7016 -12.6968 -12.6968 -9.7487 -9.7487 -9.7382 -9.7382 -9.7307 -9.7307 -9.7201 -9.7201 -9.7134 -9.7134 -9.7119 -9.7119 -0.2155 -0.2155 1.0116 1.0116 7.2409 7.2409 8.9380 8.9380 9.1565 9.1565 9.4310 9.4310 9.8971 9.8971 10.1795 10.1795 10.5160 10.5160 10.6996 10.6996 11.0356 11.0356 11.0776 11.0776 11.6335 11.6335 11.8137 11.8137 12.3401 12.3401 12.8779 12.8779 13.5361 13.5361 14.3278 14.3278 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 1.0000 1.0000 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 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3513 ( 8016 PWs) bands (ev): -67.0942 -67.0942 -67.0942 -67.0942 -36.8849 -36.8849 -36.8849 -36.8849 -35.7326 -35.7326 -35.7326 -35.7326 -35.6129 -35.6129 -35.6129 -35.6129 -12.7151 -12.7151 -12.7151 -12.7151 -12.6991 -12.6991 -12.6991 -12.6991 -9.7397 -9.7397 -9.7397 -9.7397 -9.7303 -9.7303 -9.7303 -9.7303 -9.7114 -9.7114 -9.7114 -9.7114 0.3198 0.3198 0.3198 0.3198 8.2755 8.2755 8.2755 8.2755 9.5532 9.5532 9.5532 9.5532 9.9132 9.9132 9.9132 9.9132 10.7446 10.7446 10.7446 10.7446 10.8234 10.8234 10.8234 10.8234 11.4401 11.4401 11.4401 11.4401 12.6875 12.6875 12.6875 12.6875 13.6448 13.6448 13.6448 13.6448 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7998 PWs) bands (ev): -67.0948 -67.0948 -67.0910 -67.0910 -36.8930 -36.8930 -36.8772 -36.8772 -35.7462 -35.7462 -35.7188 -35.7188 -35.6155 -35.6155 -35.6108 -35.6108 -12.7204 -12.7204 -12.7085 -12.7085 -12.6988 -12.6988 -12.6954 -12.6954 -9.7495 -9.7495 -9.7381 -9.7381 -9.7259 -9.7259 -9.7227 -9.7227 -9.7090 -9.7090 -9.7050 -9.7050 0.0473 0.0473 1.3750 1.3750 7.2168 7.2168 7.8831 7.8831 8.7286 8.7286 9.2157 9.2157 9.7753 9.7753 10.0139 10.0139 10.1923 10.1923 10.9378 10.9378 10.9891 10.9891 11.2193 11.2193 11.3026 11.3026 11.4109 11.4109 11.9782 11.9782 12.2074 12.2074 13.5349 13.5349 14.7443 14.7443 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1757 ( 8016 PWs) bands (ev): -67.0941 -67.0941 -67.0939 -67.0939 -36.8907 -36.8907 -36.8795 -36.8795 -35.7423 -35.7423 -35.7229 -35.7229 -35.6148 -35.6148 -35.6115 -35.6115 -12.7189 -12.7189 -12.7107 -12.7107 -12.6981 -12.6981 -12.6955 -12.6955 -9.7485 -9.7485 -9.7348 -9.7348 -9.7312 -9.7312 -9.7218 -9.7218 -9.7089 -9.7089 -9.7050 -9.7050 0.2086 0.2086 1.1383 1.1383 7.1573 7.1573 7.8983 7.8983 8.9678 8.9678 9.3861 9.3861 9.7628 9.7628 9.9537 9.9537 10.3391 10.3391 10.8529 10.8529 10.9490 10.9490 11.0874 11.0874 11.2917 11.2917 11.7297 11.7297 11.9257 11.9257 12.0957 12.0957 13.4105 13.4105 14.2852 14.2852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3513 ( 7990 PWs) bands (ev): -67.0926 -67.0926 -67.0926 -67.0926 -36.8850 -36.8850 -36.8850 -36.8850 -35.7326 -35.7326 -35.7326 -35.7326 -35.6131 -35.6131 -35.6131 -35.6131 -12.7151 -12.7151 -12.7151 -12.7151 -12.6964 -12.6964 -12.6964 -12.6964 -9.7426 -9.7426 -9.7426 -9.7426 -9.7257 -9.7257 -9.7257 -9.7257 -9.7069 -9.7069 -9.7069 -9.7069 0.6370 0.6370 0.6370 0.6370 7.4436 7.4436 7.4436 7.4436 9.3957 9.3957 9.3957 9.3957 9.9153 9.9153 9.9153 9.9153 10.6724 10.6724 10.6724 10.6724 10.9187 10.9187 10.9187 10.9187 11.4960 11.4960 11.4960 11.4960 12.3338 12.3338 12.3338 12.3338 13.0660 13.0660 13.0660 13.0660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8004 PWs) bands (ev): -67.0944 -67.0944 -67.0919 -67.0919 -36.8931 -36.8931 -36.8773 -36.8773 -35.7463 -35.7463 -35.7189 -35.7189 -35.6156 -35.6156 -35.6110 -35.6110 -12.7169 -12.7169 -12.7114 -12.7114 -12.6961 -12.6961 -12.6944 -12.6944 -9.7461 -9.7461 -9.7390 -9.7390 -9.7288 -9.7288 -9.7230 -9.7230 -9.7040 -9.7040 -9.6991 -9.6991 0.6152 0.6152 1.2220 1.2220 6.6825 6.6825 7.9662 7.9662 8.8006 8.8006 9.2085 9.2085 9.5153 9.5153 9.8790 9.8790 10.0455 10.0455 10.8632 10.8632 11.0134 11.0134 11.0747 11.0747 11.1741 11.1741 11.3209 11.3209 11.3880 11.3880 11.6989 11.6989 13.1183 13.1183 14.6867 14.6867 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 1.0000 1.0000 1.0000 1.0000 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 0.1986 0.1986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1757 ( 7988 PWs) bands (ev): -67.0937 -67.0937 -67.0909 -67.0909 -36.8907 -36.8907 -36.8795 -36.8795 -35.7423 -35.7423 -35.7230 -35.7230 -35.6150 -35.6150 -35.6116 -35.6116 -12.7165 -12.7165 -12.7126 -12.7126 -12.6956 -12.6956 -12.6942 -12.6942 -9.7481 -9.7481 -9.7361 -9.7361 -9.7291 -9.7291 -9.7222 -9.7222 -9.7053 -9.7053 -9.6992 -9.6992 0.7111 0.7111 1.1456 1.1456 6.5952 6.5952 7.4342 7.4342 9.0283 9.0283 9.2249 9.2249 9.7602 9.7602 9.9116 9.9116 10.2427 10.2427 10.8840 10.8840 10.9773 10.9773 11.1128 11.1128 11.1343 11.1343 11.2732 11.2732 11.6372 11.6372 12.0050 12.0050 13.3587 13.3587 14.0735 14.0735 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9574 0.9574 0.8224 0.8224 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3513 ( 7956 PWs) bands (ev): -67.0904 -67.0904 -67.0904 -67.0904 -36.8850 -36.8850 -36.8850 -36.8850 -35.7327 -35.7327 -35.7327 -35.7327 -35.6133 -35.6133 -35.6133 -35.6133 -12.7149 -12.7149 -12.7149 -12.7149 -12.6945 -12.6945 -12.6945 -12.6945 -9.7440 -9.7440 -9.7440 -9.7440 -9.7230 -9.7230 -9.7230 -9.7230 -9.7031 -9.7031 -9.7031 -9.7031 0.9376 0.9376 0.9376 0.9376 6.7754 6.7754 6.7754 6.7754 9.2677 9.2677 9.2677 9.2677 9.8460 9.8460 9.8460 9.8460 10.6963 10.6963 10.6963 10.6963 11.0472 11.0472 11.0472 11.0472 11.1293 11.1293 11.1293 11.1293 12.4005 12.4005 12.4005 12.4005 13.0433 13.0433 13.0433 13.0433 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.8700 0.8700 0.8700 0.8700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7995 PWs) bands (ev): -67.0931 -67.0931 -67.0924 -67.0924 -36.8930 -36.8930 -36.8771 -36.8771 -35.7462 -35.7462 -35.7188 -35.7188 -35.6154 -35.6154 -35.6108 -35.6108 -12.7213 -12.7213 -12.7078 -12.7078 -12.6998 -12.6998 -12.6956 -12.6956 -9.7506 -9.7506 -9.7381 -9.7381 -9.7271 -9.7271 -9.7197 -9.7197 -9.7098 -9.7098 -9.7086 -9.7086 -0.0965 -0.0965 1.3885 1.3885 7.0892 7.0892 8.4027 8.4027 8.5848 8.5848 9.1753 9.1753 9.7156 9.7156 10.1275 10.1275 10.2423 10.2423 10.9603 10.9603 10.9713 10.9713 11.2342 11.2342 11.3020 11.3020 11.5816 11.5816 12.0857 12.0857 12.9230 12.9230 13.3984 13.3984 14.1153 14.1153 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1757 ( 8012 PWs) bands (ev): -67.0941 -67.0941 -67.0936 -67.0936 -36.8907 -36.8907 -36.8794 -36.8794 -35.7423 -35.7423 -35.7229 -35.7229 -35.6147 -35.6147 -35.6115 -35.6115 -12.7196 -12.7196 -12.7101 -12.7101 -12.6990 -12.6990 -12.6958 -12.6958 -9.7485 -9.7485 -9.7350 -9.7350 -9.7320 -9.7320 -9.7205 -9.7205 -9.7100 -9.7100 -9.7078 -9.7078 0.0763 0.0763 1.1092 1.1092 7.2548 7.2548 8.2347 8.2347 8.9060 8.9060 9.4287 9.4287 9.6533 9.6533 9.9455 9.9455 10.5100 10.5100 10.7874 10.7874 10.9851 10.9851 11.0772 11.0772 11.3624 11.3624 11.7186 11.7186 12.1250 12.1250 12.4716 12.4716 12.8880 12.8880 14.4059 14.4059 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3513 ( 8006 PWs) bands (ev): -67.0935 -67.0935 -67.0935 -67.0935 -36.8850 -36.8850 -36.8850 -36.8850 -35.7327 -35.7327 -35.7326 -35.7326 -35.6131 -35.6131 -35.6131 -35.6131 -12.7153 -12.7153 -12.7149 -12.7149 -12.6972 -12.6972 -12.6971 -12.6971 -9.7431 -9.7431 -9.7405 -9.7405 -9.7274 -9.7274 -9.7259 -9.7259 -9.7092 -9.7092 -9.7076 -9.7076 0.5427 0.5427 0.5430 0.5430 7.7178 7.7178 7.7219 7.7219 9.3584 9.3584 9.3667 9.3667 9.9137 9.9137 9.9197 9.9197 10.7233 10.7233 10.7390 10.7390 10.8637 10.8637 10.8698 10.8698 11.6717 11.6717 11.6874 11.6874 11.9063 11.9063 12.1114 12.1114 13.0772 13.0772 13.5596 13.5596 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 8000 PWs) bands (ev): -67.0945 -67.0945 -67.0916 -67.0916 -36.8931 -36.8931 -36.8773 -36.8773 -35.7463 -35.7463 -35.7189 -35.7189 -35.6156 -35.6156 -35.6109 -35.6109 -12.7181 -12.7181 -12.7104 -12.7104 -12.6965 -12.6965 -12.6949 -12.6949 -9.7482 -9.7482 -9.7365 -9.7365 -9.7302 -9.7302 -9.7201 -9.7201 -9.7055 -9.7055 -9.7018 -9.7018 0.4256 0.4256 1.3217 1.3217 7.0798 7.0798 7.7282 7.7282 8.6297 8.6297 9.0623 9.0623 9.3944 9.3944 9.8714 9.8714 10.2080 10.2080 10.9089 10.9089 11.0922 11.0922 11.1968 11.1968 11.2402 11.2402 11.3146 11.3146 11.7256 11.7256 12.1997 12.1997 13.0730 13.0730 13.5950 13.5950 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.0446 0.0446 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1757 ( 7985 PWs) bands (ev): -67.0932 -67.0932 -67.0910 -67.0910 -36.8907 -36.8907 -36.8795 -36.8795 -35.7423 -35.7423 -35.7229 -35.7229 -35.6149 -35.6149 -35.6116 -35.6116 -12.7172 -12.7172 -12.7119 -12.7119 -12.6960 -12.6960 -12.6947 -12.6947 -9.7482 -9.7482 -9.7356 -9.7356 -9.7300 -9.7300 -9.7199 -9.7199 -9.7063 -9.7063 -9.7023 -9.7023 0.5497 0.5497 1.1856 1.1856 7.0006 7.0006 7.4554 7.4554 8.7318 8.7318 9.2649 9.2649 9.5368 9.5368 9.8788 9.8788 10.4143 10.4143 10.8761 10.8761 10.9700 10.9700 11.1333 11.1333 11.1624 11.1624 11.4909 11.4909 11.5801 11.5801 12.2744 12.2744 12.6629 12.6629 14.1767 14.1767 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8327 0.8327 0.3689 0.3689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3513 ( 7976 PWs) bands (ev): -67.0916 -67.0916 -67.0916 -67.0916 -36.8851 -36.8851 -36.8850 -36.8850 -35.7327 -35.7327 -35.7327 -35.7327 -35.6133 -35.6133 -35.6132 -35.6132 -12.7153 -12.7153 -12.7144 -12.7144 -12.6952 -12.6952 -12.6949 -12.6949 -9.7461 -9.7461 -9.7401 -9.7401 -9.7255 -9.7255 -9.7207 -9.7207 -9.7060 -9.7060 -9.7040 -9.7040 0.8605 0.8605 0.8615 0.8615 7.0924 7.0924 7.0996 7.0996 8.9592 8.9592 9.0430 9.0430 9.8327 9.8327 9.8982 9.8982 10.7022 10.7022 10.7082 10.7082 11.0212 11.0212 11.0321 11.0321 11.2201 11.2201 11.2575 11.2575 11.8453 11.8453 11.8572 11.8572 13.4641 13.4641 13.7900 13.7900 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 1.0000 1.0000 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 0.9999 0.9999 0.0084 0.0084 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7980 PWs) bands (ev): -67.0941 -67.0941 -67.0895 -67.0895 -36.8931 -36.8931 -36.8773 -36.8773 -35.7463 -35.7463 -35.7189 -35.7189 -35.6157 -35.6157 -35.6109 -35.6109 -12.7158 -12.7158 -12.7124 -12.7124 -12.6955 -12.6955 -12.6940 -12.6940 -9.7470 -9.7470 -9.7375 -9.7375 -9.7309 -9.7309 -9.7191 -9.7191 -9.7037 -9.7037 -9.6989 -9.6989 0.8275 0.8275 1.1512 1.1512 6.5683 6.5683 7.8971 7.8971 8.8636 8.8636 9.0545 9.0545 9.3504 9.3504 9.6371 9.6371 10.2738 10.2738 10.9232 10.9232 11.0338 11.0338 11.1523 11.1523 11.2302 11.2302 11.2749 11.2749 11.3376 11.3376 11.8781 11.8781 12.8601 12.8601 13.4658 13.4658 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 1.0000 1.0000 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 0.5513 0.5513 0.0040 0.0040 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1757 ( 7969 PWs) bands (ev): -67.0928 -67.0928 -67.0896 -67.0896 -36.8907 -36.8907 -36.8795 -36.8795 -35.7423 -35.7423 -35.7230 -35.7230 -35.6150 -35.6150 -35.6116 -35.6116 -12.7157 -12.7157 -12.7131 -12.7131 -12.6951 -12.6951 -12.6939 -12.6939 -9.7482 -9.7482 -9.7362 -9.7362 -9.7292 -9.7292 -9.7189 -9.7189 -9.7051 -9.7051 -9.6996 -9.6996 0.8892 0.8892 1.1220 1.1220 6.5799 6.5799 7.4427 7.4427 8.5929 8.5929 9.0917 9.0917 9.6173 9.6173 9.8463 9.8463 10.4072 10.4072 10.9132 10.9132 10.9656 10.9656 11.1184 11.1184 11.1770 11.1770 11.2349 11.2349 11.4382 11.4382 12.4079 12.4079 12.5838 12.5838 13.7386 13.7386 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9369 0.9369 0.1663 0.1663 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3513 ( 7974 PWs) bands (ev): -67.0914 -67.0914 -67.0914 -67.0914 -36.8851 -36.8851 -36.8850 -36.8850 -35.7327 -35.7327 -35.7327 -35.7327 -35.6134 -35.6134 -35.6133 -35.6133 -12.7152 -12.7152 -12.7141 -12.7141 -12.6944 -12.6944 -12.6939 -12.6939 -9.7471 -9.7471 -9.7396 -9.7396 -9.7251 -9.7251 -9.7185 -9.7185 -9.7044 -9.7044 -9.7026 -9.7026 1.0211 1.0211 1.0226 1.0226 6.8098 6.8098 6.8196 6.8196 8.7540 8.7540 8.8608 8.8608 9.7735 9.7735 9.8728 9.8728 10.7371 10.7371 10.7421 10.7421 10.9692 10.9692 11.0002 11.0002 11.1412 11.1412 11.1494 11.1494 11.7958 11.7958 11.8282 11.8282 13.8080 13.8080 14.0953 14.0953 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7357 0.7357 0.6029 0.6029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7982 PWs) bands (ev): -67.0928 -67.0928 -67.0911 -67.0911 -36.8931 -36.8931 -36.8773 -36.8773 -35.7463 -35.7463 -35.7189 -35.7189 -35.6157 -35.6157 -35.6110 -35.6110 -12.7155 -12.7155 -12.7126 -12.7126 -12.6951 -12.6951 -12.6940 -12.6940 -9.7483 -9.7483 -9.7360 -9.7360 -9.7316 -9.7316 -9.7151 -9.7151 -9.7051 -9.7051 -9.6997 -9.6997 0.8641 0.8641 1.1910 1.1910 6.6267 6.6267 7.6920 7.6920 8.6197 8.6197 8.9600 8.9600 9.3531 9.3531 9.8540 9.8540 10.3147 10.3147 10.9367 10.9367 11.0927 11.0927 11.1490 11.1490 11.2269 11.2269 11.2913 11.2913 11.6797 11.6797 12.1656 12.1656 12.4827 12.4827 12.5926 12.5926 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 1.0000 1.0000 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 0.6099 0.6099 0.0051 0.0051 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 0.1757 ( 7961 PWs) bands (ev): -67.0920 -67.0920 -67.0892 -67.0892 -36.8907 -36.8907 -36.8795 -36.8795 -35.7423 -35.7423 -35.7230 -35.7230 -35.6150 -35.6150 -35.6116 -35.6116 -12.7154 -12.7154 -12.7131 -12.7131 -12.6948 -12.6948 -12.6938 -12.6938 -9.7484 -9.7484 -9.7359 -9.7359 -9.7292 -9.7292 -9.7154 -9.7154 -9.7056 -9.7056 -9.7015 -9.7015 0.9241 0.9241 1.1578 1.1578 6.8063 6.8063 7.3758 7.3758 8.1976 8.1976 8.9672 8.9672 9.5755 9.5755 9.7737 9.7737 10.4486 10.4486 10.9065 10.9065 10.9622 10.9622 11.1211 11.1211 11.1986 11.1986 11.3497 11.3497 11.4774 11.4774 11.8375 11.8375 12.9451 12.9451 13.7504 13.7504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9241 0.9241 0.0394 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3513 ( 7988 PWs) bands (ev): -67.0923 -67.0923 -67.0922 -67.0922 -36.8851 -36.8851 -36.8850 -36.8850 -35.7328 -35.7328 -35.7327 -35.7327 -35.6134 -35.6134 -35.6133 -35.6133 -12.7152 -12.7152 -12.7137 -12.7137 -12.6944 -12.6944 -12.6938 -12.6938 -9.7480 -9.7480 -9.7367 -9.7367 -9.7260 -9.7260 -9.7154 -9.7154 -9.7061 -9.7061 -9.7038 -9.7038 1.0533 1.0533 1.0555 1.0555 7.0754 7.0754 7.0856 7.0856 8.1983 8.1983 8.3065 8.3065 9.7631 9.7631 9.8654 9.8654 10.7414 10.7414 10.7427 10.7427 10.9093 10.9093 10.9332 10.9332 11.2451 11.2451 11.2556 11.2556 11.5274 11.5274 11.5907 11.5907 14.2310 14.2310 14.5856 14.5856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1551 ev ! total energy = -719.00660250 Ry Harris-Foulkes estimate = -719.00660250 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -350.74242733 Ry hartree contribution = 202.42801678 Ry xc contribution = -109.68896681 Ry ewald contribution = -461.00241992 Ry smearing contrib. (-TS) = -0.00080522 Ry convergence has been achieved in 10 iterations Writing output data file MnBi.save init_run : 1.51s CPU 1.60s WALL ( 1 calls) electrons : 49.29s CPU 49.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.31s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 41.41s CPU 41.94s WALL ( 11 calls) sum_band : 7.02s CPU 7.11s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 0.74s CPU 0.78s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.18s WALL ( 552 calls) cegterg : 38.91s CPU 39.39s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.63s WALL ( 264 calls) addusdens : 0.46s CPU 0.48s WALL ( 11 calls) Called by *egterg: h_psi : 26.48s CPU 26.83s WALL ( 937 calls) s_psi : 1.26s CPU 1.26s WALL ( 937 calls) g_psi : 0.09s CPU 0.08s WALL ( 649 calls) cdiaghg : 6.87s CPU 6.88s WALL ( 889 calls) cegterg:over : 1.70s CPU 1.69s WALL ( 649 calls) cegterg:upda : 1.14s CPU 1.28s WALL ( 649 calls) cegterg:last : 0.54s CPU 0.56s WALL ( 264 calls) cdiaghg:chol : 0.40s CPU 0.40s WALL ( 889 calls) cdiaghg:inve : 0.22s CPU 0.25s WALL ( 889 calls) cdiaghg:para : 0.42s CPU 0.45s WALL ( 1778 calls) Called by h_psi: h_psi:vloc : 22.91s CPU 23.20s WALL ( 937 calls) h_psi:vnl : 3.43s CPU 3.48s WALL ( 937 calls) add_vuspsi : 1.78s CPU 1.81s WALL ( 937 calls) General routines calbec : 2.29s CPU 2.31s WALL ( 1201 calls) fft : 0.14s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 25.13s CPU 25.75s WALL ( 226728 calls) interpolate : 0.06s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 9.44s CPU 9.71s WALL ( 227151 calls) PWSCF : 54.15s CPU 56.01s WALL This run was terminated on: 14:27:20 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=