Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:47 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 32 9 7797 1168 179 Max 114 33 10 7802 1198 184 Sum 3619 1027 301 249541 37909 5801 bravais-lattice index = 14 lattice parameter (alat) = 8.0812 a.u. unit-cell volume = 648.9992 (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 = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.081224 celldm(2)= 1.000000 celldm(3)= 1.419979 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 1.419979 ) 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 0.704236 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 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 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Bi 5.00 208.98040 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 ) ( 0.7099897 ) 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 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 0.1760589), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3521178), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1760589), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3521178), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1760589), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3521178), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1760589), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3521178), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1760589), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3521178), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1760589), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3521178), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1760589), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3521178), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1760589), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3521178), 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: 249541 G-vectors FFT dimensions: ( 75, 75, 108) Smooth grid: 37909 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 304, 48) NL pseudopotentials 0.23 Mb ( 152, 100) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.06 Mb ( 7799) G-vector shells 0.03 Mb ( 3381) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 304, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.15 Mb ( 100, 2, 48) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 39.99728, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 12.1 secs total energy = -441.52162399 Ry Harris-Foulkes estimate = -442.66210228 Ry estimated scf accuracy < 2.40934142 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.3 secs total energy = -441.99970054 Ry Harris-Foulkes estimate = -443.30509777 Ry estimated scf accuracy < 6.59054467 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -442.40191071 Ry Harris-Foulkes estimate = -442.47142070 Ry estimated scf accuracy < 0.20469255 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 4.3 total cpu time spent up to now is 24.6 secs total energy = -442.48283923 Ry Harris-Foulkes estimate = -442.49764466 Ry estimated scf accuracy < 0.26819437 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 27.5 secs total energy = -442.45631972 Ry Harris-Foulkes estimate = -442.48505943 Ry estimated scf accuracy < 0.15831142 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 2.8 total cpu time spent up to now is 30.9 secs total energy = -442.47204685 Ry Harris-Foulkes estimate = -442.47212666 Ry estimated scf accuracy < 0.00070021 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 4.4 total cpu time spent up to now is 35.8 secs total energy = -442.47291572 Ry Harris-Foulkes estimate = -442.47298186 Ry estimated scf accuracy < 0.00032116 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 3.8 total cpu time spent up to now is 39.9 secs total energy = -442.47283157 Ry Harris-Foulkes estimate = -442.47311866 Ry estimated scf accuracy < 0.00107293 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-07, avg # of iterations = 3.4 total cpu time spent up to now is 43.8 secs total energy = -442.47296740 Ry Harris-Foulkes estimate = -442.47296724 Ry estimated scf accuracy < 0.00001532 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.6 total cpu time spent up to now is 47.7 secs total energy = -442.47296017 Ry Harris-Foulkes estimate = -442.47297120 Ry estimated scf accuracy < 0.00006499 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 51.4 secs total energy = -442.47296464 Ry Harris-Foulkes estimate = -442.47296473 Ry estimated scf accuracy < 0.00000129 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 3.7 total cpu time spent up to now is 54.8 secs total energy = -442.47296471 Ry Harris-Foulkes estimate = -442.47296477 Ry estimated scf accuracy < 0.00000090 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 1.3 total cpu time spent up to now is 57.8 secs total energy = -442.47296472 Ry Harris-Foulkes estimate = -442.47296474 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 3.2 total cpu time spent up to now is 61.2 secs total energy = -442.47296475 Ry Harris-Foulkes estimate = -442.47296474 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.7 total cpu time spent up to now is 64.8 secs total energy = -442.47296476 Ry Harris-Foulkes estimate = -442.47296476 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 2.1 total cpu time spent up to now is 68.0 secs total energy = -442.47296476 Ry Harris-Foulkes estimate = -442.47296476 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-11, avg # of iterations = 1.3 total cpu time spent up to now is 70.9 secs total energy = -442.47296476 Ry Harris-Foulkes estimate = -442.47296476 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 74.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4755 PWs) bands (ev): -70.4640 -70.4640 -70.4604 -70.4604 -40.1058 -40.1058 -40.0892 -40.0892 -38.9034 -38.9034 -38.8750 -38.8750 -38.7630 -38.7630 -38.7582 -38.7582 -3.5962 -3.5962 -1.5734 -1.5734 3.4899 3.4899 5.8245 5.8245 6.3509 6.3509 6.8905 6.8905 7.5326 7.5326 7.5491 7.5491 7.8957 7.8957 7.9581 7.9581 8.0219 8.0219 8.3673 8.3673 8.4110 8.4110 9.3336 9.3336 10.0730 10.0730 11.0504 11.0504 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1761 ( 4696 PWs) bands (ev): -70.4635 -70.4635 -70.4608 -70.4608 -40.1033 -40.1033 -40.0916 -40.0916 -38.8993 -38.8993 -38.8792 -38.8792 -38.7623 -38.7623 -38.7589 -38.7589 -3.3872 -3.3872 -2.0155 -2.0155 4.2492 4.2492 6.0462 6.0462 6.5176 6.5176 6.8633 6.8633 7.1581 7.1581 7.5751 7.5751 7.6413 7.6413 7.6449 7.6449 8.1455 8.1455 8.1854 8.1854 8.6584 8.6584 8.8874 8.8874 9.9720 9.9720 10.5830 10.5830 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 0.9995 0.9995 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3521 ( 4756 PWs) bands (ev): -70.4622 -70.4622 -70.4622 -70.4622 -40.0974 -40.0974 -40.0974 -40.0974 -38.8894 -38.8894 -38.8894 -38.8894 -38.7606 -38.7606 -38.7606 -38.7606 -2.8004 -2.8004 -2.8004 -2.8004 5.7516 5.7516 5.7516 5.7516 6.7449 6.7449 6.7449 6.7449 6.9799 6.9799 6.9799 6.9799 7.8790 7.8790 7.8790 7.8790 7.8865 7.8865 7.8865 7.8865 8.2528 8.2528 8.2528 8.2528 10.3467 10.3467 10.3467 10.3467 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 0.4234 0.4234 0.4234 0.4234 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4703 PWs) bands (ev): -70.4640 -70.4640 -70.4603 -70.4603 -40.1058 -40.1058 -40.0893 -40.0893 -38.9034 -38.9034 -38.8750 -38.8750 -38.7632 -38.7632 -38.7583 -38.7583 -3.4246 -3.4246 -1.5563 -1.5563 3.7097 3.7097 5.7502 5.7502 6.3206 6.3206 6.4772 6.4772 7.0991 7.0991 7.3777 7.3777 7.6290 7.6290 7.9774 7.9774 8.1483 8.1483 8.3658 8.3658 8.4050 8.4050 9.0598 9.0598 9.3153 9.3153 10.2635 10.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1761 ( 4725 PWs) bands (ev): -70.4635 -70.4635 -70.4608 -70.4608 -40.1033 -40.1033 -40.0916 -40.0916 -38.8993 -38.8993 -38.8793 -38.8793 -38.7625 -38.7625 -38.7590 -38.7590 -3.2248 -3.2248 -1.9471 -1.9471 4.2775 4.2775 6.0115 6.0115 6.2374 6.2374 6.5151 6.5151 6.9831 6.9831 7.2688 7.2688 7.6003 7.6003 7.7926 7.7926 8.1246 8.1246 8.1729 8.1729 8.7370 8.7370 8.9131 8.9131 9.4409 9.4409 9.9753 9.9753 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3521 ( 4732 PWs) bands (ev): -70.4621 -70.4621 -70.4621 -70.4621 -40.0974 -40.0974 -40.0974 -40.0974 -38.8894 -38.8894 -38.8894 -38.8894 -38.7608 -38.7608 -38.7608 -38.7608 -2.6697 -2.6697 -2.6697 -2.6697 5.3461 5.3461 5.3461 5.3461 6.6402 6.6402 6.6402 6.6402 6.9998 6.9998 6.9998 6.9998 7.8404 7.8404 7.8404 7.8404 7.9158 7.9158 7.9158 7.9158 8.5457 8.5457 8.5457 8.5457 9.7907 9.7907 9.7907 9.7907 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 ( 4711 PWs) bands (ev): -70.4639 -70.4639 -70.4603 -70.4603 -40.1059 -40.1059 -40.0895 -40.0895 -38.9034 -38.9034 -38.8751 -38.8751 -38.7637 -38.7637 -38.7586 -38.7586 -2.9543 -2.9543 -1.5607 -1.5607 4.2323 4.2323 4.9126 4.9126 5.7860 5.7860 6.3021 6.3021 6.8550 6.8550 7.0955 7.0955 7.2809 7.2809 8.0238 8.0238 8.0863 8.0863 8.3203 8.3203 8.3969 8.3969 8.5021 8.5021 9.0650 9.0650 9.3049 9.3049 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1761 ( 4711 PWs) bands (ev): -70.4634 -70.4634 -70.4608 -70.4608 -40.1034 -40.1034 -40.0918 -40.0918 -38.8994 -38.8994 -38.8794 -38.8794 -38.7630 -38.7630 -38.7594 -38.7594 -2.7869 -2.7869 -1.8124 -1.8124 4.1747 4.1747 4.9480 4.9480 6.0269 6.0269 6.4698 6.4698 6.8432 6.8432 7.0353 7.0353 7.4339 7.4339 7.9499 7.9499 8.0435 8.0435 8.1854 8.1854 8.3916 8.3916 8.8292 8.8292 9.0290 9.0290 9.1803 9.1803 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 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3521 ( 4710 PWs) bands (ev): -70.4621 -70.4621 -70.4621 -70.4621 -40.0976 -40.0976 -40.0976 -40.0976 -38.8895 -38.8895 -38.8895 -38.8895 -38.7612 -38.7612 -38.7612 -38.7612 -2.3401 -2.3401 -2.3401 -2.3401 4.4765 4.4765 4.4765 4.4765 6.4761 6.4761 6.4761 6.4761 6.9980 6.9980 6.9980 6.9980 7.7607 7.7607 7.7607 7.7607 8.0150 8.0150 8.0150 8.0150 8.5911 8.5911 8.5911 8.5911 9.4322 9.4322 9.4322 9.4322 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 ( 4724 PWs) bands (ev): -70.4639 -70.4639 -70.4602 -70.4602 -40.1059 -40.1059 -40.0896 -40.0896 -38.9034 -38.9034 -38.8752 -38.8752 -38.7641 -38.7641 -38.7589 -38.7589 -2.3650 -2.3650 -1.7223 -1.7223 3.6930 3.6930 5.0006 5.0006 5.8545 5.8545 6.2889 6.2889 6.5820 6.5820 6.9566 6.9566 7.1014 7.1014 7.9436 7.9436 8.1070 8.1070 8.1738 8.1738 8.2839 8.2839 8.4150 8.4150 8.4713 8.4713 8.8063 8.8063 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 0.9959 0.9959 0.0697 0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1761 ( 4728 PWs) bands (ev): -70.4634 -70.4634 -70.4608 -70.4608 -40.1035 -40.1035 -40.0920 -40.0920 -38.8994 -38.8994 -38.8794 -38.8794 -38.7633 -38.7633 -38.7596 -38.7596 -2.2644 -2.2644 -1.8042 -1.8042 3.5957 3.5957 4.4531 4.4531 6.0877 6.0877 6.3081 6.3081 6.8337 6.8337 6.9932 6.9932 7.3248 7.3248 7.9658 7.9658 8.0726 8.0726 8.2112 8.2112 8.2252 8.2252 8.3627 8.3627 8.7256 8.7256 9.1033 9.1033 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 0.9400 0.9400 0.8476 0.8476 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3521 ( 4720 PWs) bands (ev): -70.4621 -70.4621 -70.4621 -70.4621 -40.0976 -40.0976 -40.0976 -40.0976 -38.8895 -38.8895 -38.8895 -38.8895 -38.7615 -38.7615 -38.7615 -38.7615 -2.0256 -2.0256 -2.0256 -2.0256 3.7755 3.7755 3.7755 3.7755 6.3437 6.3437 6.3437 6.3437 6.9301 6.9301 6.9301 6.9301 7.7828 7.7828 7.7828 7.7828 8.1303 8.1303 8.1303 8.1303 8.2140 8.2140 8.2140 8.2140 9.4827 9.4827 9.4827 9.4827 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 0.9998 0.9998 0.9998 0.9998 0.9272 0.9272 0.9272 0.9272 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4725 PWs) bands (ev): -70.4640 -70.4640 -70.4603 -70.4603 -40.1059 -40.1059 -40.0894 -40.0894 -38.9034 -38.9034 -38.8751 -38.8751 -38.7636 -38.7636 -38.7585 -38.7585 -3.1028 -3.1028 -1.5469 -1.5469 4.1029 4.1029 5.4518 5.4518 5.6291 5.6291 6.2512 6.2512 6.8018 6.8018 7.2156 7.2156 7.3433 7.3433 8.0486 8.0486 8.0648 8.0648 8.3353 8.3353 8.3929 8.3929 8.6697 8.6697 9.1759 9.1759 10.0252 10.0252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1761 ( 4706 PWs) bands (ev): -70.4634 -70.4634 -70.4608 -70.4608 -40.1034 -40.1034 -40.0918 -40.0918 -38.8994 -38.8994 -38.8793 -38.8793 -38.7628 -38.7628 -38.7593 -38.7593 -2.9237 -2.9237 -1.8433 -1.8433 4.2825 4.2825 5.2905 5.2905 5.9686 5.9686 6.4967 6.4967 6.7378 6.7378 7.0358 7.0358 7.6035 7.6035 7.8854 7.8854 8.0800 8.0800 8.1731 8.1731 8.4602 8.4602 8.8190 8.8190 9.2187 9.2187 9.5701 9.5701 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3521 ( 4722 PWs) bands (ev): -70.4621 -70.4621 -70.4621 -70.4621 -40.0975 -40.0975 -40.0975 -40.0975 -38.8894 -38.8894 -38.8894 -38.8894 -38.7611 -38.7611 -38.7610 -38.7610 -2.4383 -2.4383 -2.4379 -2.4379 4.7653 4.7653 4.7688 4.7688 6.4278 6.4278 6.4481 6.4481 6.9980 6.9980 7.0001 7.0001 7.8104 7.8104 7.8307 7.8307 7.9609 7.9609 7.9692 7.9692 8.7783 8.7783 8.7949 8.7949 9.0003 9.0003 9.1999 9.1999 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 ( 4720 PWs) bands (ev): -70.4639 -70.4639 -70.4602 -70.4602 -40.1059 -40.1059 -40.0896 -40.0896 -38.9034 -38.9034 -38.8752 -38.8752 -38.7640 -38.7640 -38.7588 -38.7588 -2.5620 -2.5620 -1.6165 -1.6165 4.0939 4.0939 4.7600 4.7600 5.6640 5.6640 6.1219 6.1219 6.4730 6.4730 6.9609 6.9609 7.2977 7.2977 7.9988 7.9988 8.1858 8.1858 8.2977 8.2977 8.3372 8.3372 8.4084 8.4084 8.8142 8.8142 9.2955 9.2955 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 0.9902 0.9902 0.0263 0.0263 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1761 ( 4719 PWs) bands (ev): -70.4634 -70.4634 -70.4608 -70.4608 -40.1035 -40.1035 -40.0919 -40.0919 -38.8994 -38.8994 -38.8794 -38.8794 -38.7632 -38.7632 -38.7596 -38.7596 -2.4325 -2.4325 -1.7618 -1.7618 4.0087 4.0087 4.4820 4.4820 5.7773 5.7773 6.3396 6.3396 6.5997 6.5997 6.9695 6.9695 7.5005 7.5005 7.9681 7.9681 8.0617 8.0617 8.2203 8.2203 8.2627 8.2627 8.5819 8.5819 8.6713 8.6713 9.3643 9.3643 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 0.8888 0.8888 0.2620 0.2620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3521 ( 4710 PWs) bands (ev): -70.4621 -70.4621 -70.4621 -70.4621 -40.0977 -40.0977 -40.0976 -40.0976 -38.8895 -38.8895 -38.8895 -38.8895 -38.7614 -38.7614 -38.7614 -38.7614 -2.1063 -2.1063 -2.1051 -2.1051 4.1064 4.1064 4.1145 4.1145 6.0057 6.0057 6.0988 6.0988 6.9191 6.9191 6.9931 6.9931 7.7900 7.7900 7.7988 7.7988 8.1079 8.1079 8.1196 8.1196 8.3111 8.3111 8.3469 8.3469 8.9379 8.9379 8.9500 8.9500 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 0.0100 0.0100 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4720 PWs) bands (ev): -70.4640 -70.4640 -70.4602 -70.4602 -40.1059 -40.1059 -40.0897 -40.0897 -38.9034 -38.9034 -38.8752 -38.8752 -38.7642 -38.7642 -38.7589 -38.7589 -2.1426 -2.1426 -1.7972 -1.7972 3.5720 3.5720 4.9348 4.9348 5.9278 5.9278 6.1039 6.1039 6.4020 6.4020 6.7003 6.7003 7.3603 7.3603 8.0121 8.0121 8.1246 8.1246 8.2481 8.2481 8.3189 8.3189 8.3697 8.3697 8.4208 8.4208 8.9805 8.9805 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 0.5087 0.5087 0.0057 0.0057 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1761 ( 4712 PWs) bands (ev): -70.4634 -70.4634 -70.4608 -70.4608 -40.1035 -40.1035 -40.0920 -40.0920 -38.8994 -38.8994 -38.8795 -38.8795 -38.7634 -38.7634 -38.7597 -38.7597 -2.0774 -2.0774 -1.8289 -1.8289 3.5780 3.5780 4.4588 4.4588 5.6203 5.6203 6.1655 6.1655 6.6929 6.6929 6.9344 6.9344 7.4894 7.4894 7.9981 7.9981 8.0591 8.0591 8.2031 8.2031 8.2653 8.2653 8.3260 8.3260 8.5345 8.5345 9.4911 9.4911 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 0.9659 0.9659 0.2272 0.2272 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3521 ( 4704 PWs) bands (ev): -70.4621 -70.4621 -70.4621 -70.4621 -40.0977 -40.0977 -40.0976 -40.0976 -38.8895 -38.8895 -38.8895 -38.8895 -38.7616 -38.7616 -38.7615 -38.7615 -1.9373 -1.9373 -1.9355 -1.9355 3.8055 3.8055 3.8174 3.8174 5.7952 5.7952 5.9069 5.9069 6.8681 6.8681 6.9740 6.9740 7.8226 7.8226 7.8293 7.8293 8.0530 8.0530 8.0826 8.0826 8.2361 8.2361 8.2434 8.2434 8.8857 8.8857 8.9169 8.9169 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 0.7149 0.7149 0.5949 0.5949 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4712 PWs) bands (ev): -70.4639 -70.4639 -70.4602 -70.4602 -40.1059 -40.1059 -40.0897 -40.0897 -38.9034 -38.9034 -38.8753 -38.8753 -38.7642 -38.7642 -38.7590 -38.7590 -2.1029 -2.1029 -1.7558 -1.7558 3.6200 3.6200 4.7307 4.7307 5.6679 5.6679 6.0133 6.0133 6.4207 6.4207 6.9226 6.9226 7.4046 7.4046 8.0199 8.0199 8.1824 8.1824 8.2378 8.2378 8.3276 8.3276 8.3843 8.3843 8.7630 8.7630 9.2594 9.2594 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 0.9924 0.9924 0.6881 0.6881 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1761 ( 4699 PWs) bands (ev): -70.4633 -70.4633 -70.4607 -70.4607 -40.1035 -40.1035 -40.0920 -40.0920 -38.8994 -38.8994 -38.8795 -38.8795 -38.7635 -38.7635 -38.7597 -38.7597 -2.0395 -2.0395 -1.7913 -1.7913 3.8038 3.8038 4.3912 4.3912 5.2187 5.2187 6.0130 6.0130 6.6576 6.6576 6.8599 6.8599 7.5340 7.5340 7.9965 7.9965 8.0559 8.0559 8.2034 8.2034 8.2940 8.2940 8.4394 8.4394 8.5534 8.5534 8.9232 8.9232 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 0.9651 0.9651 0.0343 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3521 ( 4694 PWs) bands (ev): -70.4620 -70.4620 -70.4620 -70.4620 -40.0977 -40.0977 -40.0976 -40.0976 -38.8895 -38.8895 -38.8895 -38.8895 -38.7617 -38.7617 -38.7615 -38.7615 -1.9028 -1.9028 -1.9001 -1.9001 4.0774 4.0774 4.0917 4.0917 5.2113 5.2113 5.3208 5.3208 6.8665 6.8665 6.9746 6.9746 7.8282 7.8282 7.8314 7.8314 8.0032 8.0032 8.0282 8.0282 8.3401 8.3401 8.3490 8.3490 8.6216 8.6216 8.6815 8.6815 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 0.0012 0.0012 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2486 ev ! total energy = -442.47296476 Ry Harris-Foulkes estimate = -442.47296476 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -327.36389838 Ry hartree contribution = 174.44304707 Ry xc contribution = -54.95010327 Ry ewald contribution = -234.60130322 Ry smearing contrib. (-TS) = -0.00070696 Ry convergence has been achieved in 18 iterations Writing output data file MnBi.save init_run : 2.74s CPU 3.51s WALL ( 1 calls) electrons : 67.39s CPU 68.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.98s WALL ( 1 calls) potinit : 0.18s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 51.75s CPU 52.25s WALL ( 18 calls) sum_band : 11.03s CPU 11.19s WALL ( 18 calls) v_of_rho : 0.43s CPU 0.49s WALL ( 19 calls) v_h : 0.04s CPU 0.04s WALL ( 19 calls) v_xc : 0.39s CPU 0.43s WALL ( 19 calls) newd : 3.92s CPU 3.96s WALL ( 19 calls) mix_rho : 0.27s CPU 0.36s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 888 calls) cegterg : 49.80s CPU 50.27s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.38s WALL ( 432 calls) addusdens : 2.06s CPU 2.06s WALL ( 18 calls) Called by *egterg: h_psi : 37.06s CPU 38.04s WALL ( 1742 calls) s_psi : 1.65s CPU 1.67s WALL ( 1742 calls) g_psi : 0.04s CPU 0.06s WALL ( 1286 calls) cdiaghg : 7.69s CPU 7.22s WALL ( 1718 calls) cegterg:over : 1.71s CPU 1.57s WALL ( 1286 calls) cegterg:upda : 0.29s CPU 0.74s WALL ( 1286 calls) cegterg:last : 0.19s CPU 0.38s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 34.53s CPU 35.08s WALL ( 1742 calls) h_psi:vnl : 2.51s CPU 2.89s WALL ( 1742 calls) add_vuspsi : 1.00s CPU 1.34s WALL ( 1742 calls) General routines calbec : 2.12s CPU 2.06s WALL ( 2174 calls) fft : 1.02s CPU 1.17s WALL ( 573 calls) ffts : 0.04s CPU 0.05s WALL ( 148 calls) fftw : 39.69s CPU 38.17s WALL ( 247720 calls) interpolate : 0.29s CPU 0.31s WALL ( 148 calls) Parallel routines fft_scatter : 35.70s CPU 27.14s WALL ( 248441 calls) PWSCF : 1m12.71s CPU 1m17.48s WALL This run was terminated on: 14:27: 4 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=