Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 72 19 10059 3491 489 Max 146 73 20 10064 3518 494 Sum 10501 5197 1393 724459 252421 35305 bravais-lattice index = 14 lattice parameter (alat) = 15.3521 a.u. unit-cell volume = 2612.8361 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 15.352134 celldm(2)= 1.000000 celldm(3)= 0.833826 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 0.833826 ) 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 1.199291 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential V 13.00 50.94150 V( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( -0.4169129 ) 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 ) ( 0.4169129 ) 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 ) ( -0.4169129 ) 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 ) ( -0.4169129 ) 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 ) ( 0.4169129 ) 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 ) ( 0.4169129 ) 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 ) ( 0.4169129 ) 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 ) ( -0.4169129 ) 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 ) ( 0.4169129 ) 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 ) ( 0.4169129 ) 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 ) ( -0.4169129 ) 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 ) ( -0.4169129 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2998229), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5996457), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2998229), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5996457), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2998229), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5996457), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2998229), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5996457), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 724459 G-vectors FFT dimensions: ( 125, 125, 108) Smooth grid: 252421 G-vectors FFT dimensions: ( 90, 90, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.43 Mb ( 904, 104) NL pseudopotentials 2.73 Mb ( 452, 396) Each V/rho on FFT grid 0.48 Mb ( 31250) Each G-vector array 0.08 Mb ( 10061) G-vector shells 0.04 Mb ( 4832) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.74 Mb ( 904, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.26 Mb ( 396, 2, 104) Arrays for rho mixing 3.81 Mb ( 31250, 8) Initial potential from superposition of free atoms starting charge 85.92133, renormalised to 86.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 166.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 2.5 total cpu time spent up to now is 42.6 secs total energy = -570.41370704 Ry Harris-Foulkes estimate = -570.81988799 Ry estimated scf accuracy < 0.52143589 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 7.9 total cpu time spent up to now is 70.0 secs total energy = -569.25587571 Ry Harris-Foulkes estimate = -571.76324368 Ry estimated scf accuracy < 12.59313507 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 5.4 total cpu time spent up to now is 95.5 secs total energy = -570.72706997 Ry Harris-Foulkes estimate = -570.74119166 Ry estimated scf accuracy < 0.08304191 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-05, avg # of iterations = 2.9 total cpu time spent up to now is 110.5 secs total energy = -570.73235208 Ry Harris-Foulkes estimate = -570.73637127 Ry estimated scf accuracy < 0.01801411 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 2.3 total cpu time spent up to now is 125.7 secs total energy = -570.73368488 Ry Harris-Foulkes estimate = -570.73418519 Ry estimated scf accuracy < 0.00319153 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-06, avg # of iterations = 5.7 total cpu time spent up to now is 147.6 secs total energy = -570.73406848 Ry Harris-Foulkes estimate = -570.73442769 Ry estimated scf accuracy < 0.00086987 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 3.2 total cpu time spent up to now is 165.2 secs total energy = -570.73421611 Ry Harris-Foulkes estimate = -570.73422711 Ry estimated scf accuracy < 0.00002425 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 4.2 total cpu time spent up to now is 187.3 secs total energy = -570.73422539 Ry Harris-Foulkes estimate = -570.73422591 Ry estimated scf accuracy < 0.00000345 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 2.8 total cpu time spent up to now is 204.8 secs total energy = -570.73422608 Ry Harris-Foulkes estimate = -570.73422611 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 4.0 total cpu time spent up to now is 226.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31513 PWs) bands (ev): -58.5171 -58.5171 -58.5141 -58.5141 -32.9365 -32.9365 -32.9252 -32.9252 -32.1231 -32.1231 -32.1026 -32.1026 -32.0976 -32.0976 -32.0946 -32.0946 -15.1214 -15.1214 -15.1147 -15.1147 -7.7498 -7.7498 -7.2359 -7.2359 -7.1883 -7.1883 -7.1864 -7.1864 -7.0128 -7.0128 -7.0114 -7.0114 -3.9348 -3.9348 -3.8873 -3.8873 -2.5565 -2.5565 -2.5288 -2.5288 -2.4565 -2.4565 -2.4371 -2.4371 0.2827 0.2827 1.0283 1.0283 1.0988 1.0988 1.6627 1.6627 1.6661 1.6661 2.1569 2.1569 2.1782 2.1782 2.4625 2.4625 2.5151 2.5151 2.7439 2.7439 2.8902 2.8902 2.8967 2.8967 3.0650 3.0650 3.3880 3.3880 3.4186 3.4186 4.1470 4.1470 4.1979 4.1979 4.2443 4.2443 5.1979 5.1979 5.9843 5.9843 6.0230 6.0230 6.2149 6.2149 6.2172 6.2172 6.7318 6.7318 6.7612 6.7612 6.8655 6.8655 7.5074 7.5074 7.5869 7.5869 8.2062 8.2062 8.8675 8.8675 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0485 0.0485 0.0412 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2998 ( 31542 PWs) bands (ev): -58.5166 -58.5166 -58.5146 -58.5146 -32.9348 -32.9348 -32.9268 -32.9268 -32.1190 -32.1190 -32.1019 -32.1019 -32.0988 -32.0988 -32.0983 -32.0983 -15.1201 -15.1201 -15.1154 -15.1154 -7.6875 -7.6875 -7.3273 -7.3273 -7.1609 -7.1609 -7.1595 -7.1595 -7.0365 -7.0365 -7.0355 -7.0355 -3.9254 -3.9254 -3.8948 -3.8948 -2.5305 -2.5305 -2.5257 -2.5257 -2.4689 -2.4689 -2.4639 -2.4639 0.4181 0.4181 0.7433 0.7433 1.5149 1.5149 1.5535 1.5535 1.6417 1.6417 1.9529 1.9529 2.1318 2.1318 2.5655 2.5655 2.5699 2.5699 2.7420 2.7420 2.9365 2.9365 3.0450 3.0450 3.0484 3.0484 3.5424 3.5424 3.5883 3.5883 3.7768 3.7768 4.1133 4.1133 4.2390 4.2390 5.4607 5.4607 6.0171 6.0171 6.0525 6.0525 6.1717 6.1717 6.1884 6.1884 6.5878 6.5878 6.8950 6.8950 6.9107 6.9107 7.3829 7.3829 7.4479 7.4479 8.1612 8.1612 8.8101 8.8101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5496 0.5496 0.2642 0.2642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5996 ( 31548 PWs) bands (ev): -58.5156 -58.5156 -58.5156 -58.5156 -32.9307 -32.9307 -32.9307 -32.9307 -32.1090 -32.1090 -32.1090 -32.1090 -32.1001 -32.1001 -32.1001 -32.1001 -15.1175 -15.1175 -15.1175 -15.1175 -7.5214 -7.5214 -7.5214 -7.5214 -7.0968 -7.0968 -7.0968 -7.0968 -7.0960 -7.0960 -7.0960 -7.0960 -3.9097 -3.9097 -3.9097 -3.9097 -2.5114 -2.5114 -2.5114 -2.5114 -2.4892 -2.4892 -2.4892 -2.4892 0.6272 0.6272 0.6272 0.6272 1.5363 1.5363 1.5363 1.5363 1.8039 1.8039 1.8039 1.8039 2.1900 2.1900 2.1900 2.1900 2.8041 2.8041 2.8041 2.8041 2.8731 2.8731 2.8731 2.8731 3.4286 3.4286 3.4286 3.4286 3.8625 3.8625 3.8625 3.8625 4.0252 4.0252 4.0252 4.0252 5.9933 5.9933 5.9933 5.9933 6.0854 6.0854 6.0854 6.0854 6.1221 6.1221 6.1221 6.1221 7.1692 7.1692 7.1692 7.1692 7.1868 7.1868 7.1868 7.1868 8.3844 8.3844 8.3844 8.3844 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9986 0.9986 0.9790 0.9790 0.9790 0.9790 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 0.2887-0.0000 ( 31576 PWs) bands (ev): -58.5171 -58.5171 -58.5141 -58.5141 -32.9365 -32.9365 -32.9252 -32.9252 -32.1231 -32.1231 -32.1026 -32.1026 -32.0976 -32.0976 -32.0946 -32.0946 -15.1204 -15.1204 -15.1154 -15.1154 -7.7042 -7.7042 -7.2810 -7.2810 -7.2030 -7.2030 -7.1981 -7.1981 -7.0269 -7.0269 -7.0055 -7.0055 -3.9152 -3.9152 -3.8821 -3.8821 -2.5322 -2.5322 -2.4827 -2.4827 -2.4594 -2.4594 -2.4184 -2.4184 0.5117 0.5117 0.9887 0.9887 1.2344 1.2344 1.6534 1.6534 1.6633 1.6633 2.1430 2.1430 2.2290 2.2290 2.3405 2.3405 2.5514 2.5514 2.7125 2.7125 2.7624 2.7624 2.8466 2.8466 2.9561 2.9561 3.1664 3.1664 3.2532 3.2532 3.8201 3.8201 3.9873 3.9873 4.1405 4.1405 5.2875 5.2875 6.0417 6.0417 6.1773 6.1773 6.2193 6.2193 6.2236 6.2236 6.7440 6.7440 6.7918 6.7918 6.8890 6.8890 7.1968 7.1968 7.5407 7.5407 8.8293 8.8293 8.9235 8.9235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4478 0.4478 0.0355 0.0355 0.0263 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2998 ( 31557 PWs) bands (ev): -58.5166 -58.5166 -58.5146 -58.5146 -32.9348 -32.9348 -32.9268 -32.9268 -32.1190 -32.1190 -32.1019 -32.1019 -32.0988 -32.0988 -32.0983 -32.0983 -15.1194 -15.1194 -15.1159 -15.1159 -7.6403 -7.6403 -7.3105 -7.3105 -7.2214 -7.2214 -7.1687 -7.1687 -7.0717 -7.0717 -7.0322 -7.0322 -3.9067 -3.9067 -3.8852 -3.8852 -2.5082 -2.5082 -2.4838 -2.4838 -2.4650 -2.4650 -2.4369 -2.4369 0.6207 0.6207 0.8784 0.8784 1.4670 1.4670 1.5362 1.5362 1.6599 1.6599 1.9826 1.9826 2.1344 2.1344 2.4779 2.4779 2.5447 2.5447 2.5813 2.5813 2.8150 2.8150 2.9458 2.9458 3.1031 3.1031 3.3219 3.3219 3.4415 3.4415 3.5981 3.5981 3.9048 3.9048 4.0521 4.0521 5.5657 5.5657 6.0614 6.0614 6.1649 6.1649 6.1833 6.1833 6.2000 6.2000 6.6292 6.6292 6.7869 6.7869 6.9219 6.9219 7.1685 7.1685 7.3930 7.3930 8.5445 8.5445 9.0340 9.0340 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6682 0.6682 0.3416 0.3416 0.1323 0.1323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5996 ( 31572 PWs) bands (ev): -58.5156 -58.5156 -58.5156 -58.5156 -32.9307 -32.9307 -32.9307 -32.9307 -32.1090 -32.1090 -32.1090 -32.1090 -32.1001 -32.1001 -32.1001 -32.1001 -15.1173 -15.1173 -15.1173 -15.1173 -7.4774 -7.4774 -7.4774 -7.4774 -7.1587 -7.1587 -7.1587 -7.1587 -7.0991 -7.0991 -7.0991 -7.0991 -3.8937 -3.8937 -3.8937 -3.8937 -2.4832 -2.4832 -2.4832 -2.4832 -2.4647 -2.4647 -2.4647 -2.4647 0.8030 0.8030 0.8030 0.8030 1.4882 1.4882 1.4882 1.4882 1.7913 1.7913 1.7913 1.7913 2.2036 2.2036 2.2036 2.2036 2.7008 2.7008 2.7008 2.7008 2.8531 2.8531 2.8531 2.8531 3.2306 3.2306 3.2306 3.2306 3.6544 3.6544 3.6544 3.6544 3.8973 3.8973 3.8973 3.8973 6.0487 6.0487 6.0487 6.0487 6.1188 6.1188 6.1188 6.1188 6.1777 6.1777 6.1777 6.1777 6.9911 6.9911 6.9911 6.9911 7.1651 7.1651 7.1651 7.1651 8.7744 8.7744 8.7744 8.7744 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9834 0.9834 0.9834 0.9834 0.4400 0.4400 0.4400 0.4400 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 = 0.0000-0.5774 0.0000 ( 31560 PWs) bands (ev): -58.5171 -58.5171 -58.5141 -58.5141 -32.9365 -32.9365 -32.9252 -32.9252 -32.1231 -32.1231 -32.1026 -32.1026 -32.0976 -32.0976 -32.0946 -32.0946 -15.1189 -15.1189 -15.1167 -15.1167 -7.6358 -7.6358 -7.3803 -7.3803 -7.2081 -7.2081 -7.1714 -7.1714 -7.0569 -7.0569 -6.9996 -6.9996 -3.8914 -3.8914 -3.8815 -3.8815 -2.4993 -2.4993 -2.4726 -2.4726 -2.4259 -2.4259 -2.4068 -2.4068 0.8142 0.8142 0.9636 0.9636 1.3605 1.3605 1.6580 1.6580 1.7635 1.7635 2.0861 2.0861 2.1258 2.1258 2.3561 2.3561 2.4109 2.4109 2.5819 2.5819 2.7079 2.7079 2.7317 2.7317 2.9367 2.9367 2.9827 2.9827 3.0180 3.0180 3.6133 3.6133 3.7984 3.7984 4.1317 4.1317 5.3333 5.3333 6.0745 6.0745 6.2178 6.2178 6.2228 6.2228 6.3046 6.3046 6.7373 6.7373 6.8357 6.8357 6.9121 6.9121 6.9848 6.9848 7.5451 7.5451 8.9283 8.9283 9.3376 9.3376 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0395 0.0395 0.0278 0.0278 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2998 ( 31614 PWs) bands (ev): -58.5166 -58.5166 -58.5146 -58.5146 -32.9348 -32.9348 -32.9268 -32.9268 -32.1190 -32.1190 -32.1019 -32.1019 -32.0988 -32.0988 -32.0983 -32.0983 -15.1183 -15.1183 -15.1167 -15.1167 -7.5654 -7.5654 -7.3680 -7.3680 -7.2034 -7.2034 -7.1766 -7.1766 -7.1396 -7.1396 -7.0290 -7.0290 -3.8854 -3.8854 -3.8788 -3.8788 -2.4835 -2.4835 -2.4673 -2.4673 -2.4309 -2.4309 -2.4151 -2.4151 0.8646 0.8646 1.0591 1.0591 1.4441 1.4441 1.5046 1.5046 1.7320 1.7320 2.0574 2.0574 2.0901 2.0901 2.2677 2.2677 2.3261 2.3261 2.5885 2.5885 2.7341 2.7341 2.7779 2.7779 3.0324 3.0324 3.1549 3.1549 3.2979 3.2979 3.4852 3.4852 3.7361 3.7361 3.9838 3.9838 5.6386 5.6386 6.0906 6.0906 6.1674 6.1674 6.2066 6.2066 6.2780 6.2780 6.6557 6.6557 6.7021 6.7021 6.9415 6.9415 6.9990 6.9990 7.3840 7.3840 9.1571 9.1571 9.3510 9.3511 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.6253 0.6253 0.0858 0.0858 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5996 ( 31560 PWs) bands (ev): -58.5156 -58.5156 -58.5156 -58.5156 -32.9307 -32.9307 -32.9307 -32.9307 -32.1090 -32.1090 -32.1090 -32.1090 -32.1001 -32.1001 -32.1001 -32.1001 -15.1172 -15.1172 -15.1172 -15.1172 -7.4046 -7.4046 -7.4046 -7.4046 -7.2494 -7.2494 -7.2494 -7.2494 -7.1018 -7.1018 -7.1018 -7.1018 -3.8780 -3.8780 -3.8780 -3.8780 -2.4674 -2.4674 -2.4674 -2.4674 -2.4265 -2.4265 -2.4265 -2.4265 1.0103 1.0103 1.0103 1.0103 1.4960 1.4960 1.4960 1.4960 1.7685 1.7685 1.7685 1.7685 2.1527 2.1527 2.1527 2.1527 2.5674 2.5674 2.5674 2.5674 2.7974 2.7974 2.7974 2.7974 3.0811 3.0811 3.0811 3.0811 3.4353 3.4353 3.4353 3.4353 3.8350 3.8350 3.8350 3.8350 6.0594 6.0594 6.0594 6.0594 6.1876 6.1876 6.1876 6.1876 6.2464 6.2464 6.2464 6.2464 6.8018 6.8018 6.8018 6.8018 7.1563 7.1563 7.1563 7.1563 9.3348 9.3348 9.3348 9.3348 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2755 0.2755 0.2755 0.2755 0.0050 0.0050 0.0050 0.0050 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 = 0.2500 0.4330-0.0000 ( 31582 PWs) bands (ev): -58.5171 -58.5171 -58.5141 -58.5141 -32.9365 -32.9365 -32.9252 -32.9252 -32.1231 -32.1231 -32.1026 -32.1026 -32.0976 -32.0976 -32.0946 -32.0946 -15.1189 -15.1189 -15.1167 -15.1167 -7.6369 -7.6369 -7.3373 -7.3373 -7.3026 -7.3026 -7.1106 -7.1106 -7.0382 -7.0382 -7.0264 -7.0264 -3.8932 -3.8932 -3.8797 -3.8797 -2.4993 -2.4993 -2.4675 -2.4675 -2.4321 -2.4321 -2.4070 -2.4070 0.8450 0.8450 0.9600 0.9600 1.3668 1.3668 1.6619 1.6619 1.6794 1.6794 2.0057 2.0057 2.1893 2.1893 2.3020 2.3020 2.4505 2.4505 2.6024 2.6024 2.7369 2.7369 2.8494 2.8494 2.9257 2.9257 2.9715 2.9715 3.0788 3.0788 3.5408 3.5408 3.7702 3.7702 4.0559 4.0559 5.3507 5.3507 6.1394 6.1394 6.2194 6.2194 6.2229 6.2229 6.2602 6.2602 6.7655 6.7655 6.8068 6.8068 6.9055 6.9055 7.1178 7.1178 7.3642 7.3642 8.7803 8.7803 9.6786 9.6786 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9291 0.9291 0.0352 0.0352 0.0275 0.0275 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2998 ( 31565 PWs) bands (ev): -58.5166 -58.5166 -58.5146 -58.5146 -32.9348 -32.9348 -32.9268 -32.9268 -32.1190 -32.1190 -32.1019 -32.1019 -32.0988 -32.0988 -32.0983 -32.0983 -15.1183 -15.1183 -15.1167 -15.1167 -7.5669 -7.5669 -7.3166 -7.3166 -7.3060 -7.3060 -7.1482 -7.1482 -7.0933 -7.0933 -7.0509 -7.0509 -3.8864 -3.8864 -3.8777 -3.8777 -2.4809 -2.4809 -2.4613 -2.4613 -2.4370 -2.4370 -2.4190 -2.4190 0.9105 0.9105 1.0598 1.0598 1.3915 1.3915 1.5365 1.5365 1.6634 1.6634 1.9235 1.9235 2.1192 2.1192 2.3230 2.3230 2.4462 2.4462 2.5833 2.5833 2.6977 2.6977 2.8876 2.8876 3.0468 3.0468 3.1108 3.1108 3.3016 3.3016 3.5239 3.5239 3.7169 3.7169 3.8547 3.8547 5.6596 5.6596 6.1278 6.1278 6.1761 6.1761 6.2017 6.2017 6.2424 6.2424 6.6809 6.6809 6.7367 6.7367 6.8449 6.8449 7.1189 7.1189 7.2725 7.2725 9.0435 9.0435 9.4642 9.4642 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9686 0.9686 0.4696 0.4696 0.1184 0.1184 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5996 ( 31600 PWs) bands (ev): -58.5156 -58.5156 -58.5156 -58.5156 -32.9307 -32.9307 -32.9307 -32.9307 -32.1090 -32.1090 -32.1090 -32.1090 -32.1001 -32.1001 -32.1001 -32.1001 -15.1172 -15.1172 -15.1172 -15.1172 -7.4018 -7.4018 -7.4015 -7.4015 -7.2561 -7.2561 -7.2560 -7.2560 -7.0981 -7.0981 -7.0979 -7.0979 -3.8784 -3.8784 -3.8775 -3.8775 -2.4603 -2.4603 -2.4599 -2.4599 -2.4358 -2.4358 -2.4334 -2.4334 1.0227 1.0227 1.0823 1.0823 1.4241 1.4241 1.4579 1.4579 1.6505 1.6505 1.8745 1.8745 1.9968 1.9968 2.3119 2.3119 2.5322 2.5322 2.6621 2.6621 2.7897 2.7897 2.8613 2.8613 3.0457 3.0457 3.1436 3.1436 3.4203 3.4203 3.4762 3.4762 3.7030 3.7030 3.7981 3.7981 6.0821 6.0821 6.1136 6.1136 6.1620 6.1620 6.1630 6.1630 6.2194 6.2194 6.2495 6.2495 6.8900 6.8900 6.8996 6.8996 7.0460 7.0460 7.0721 7.0721 9.3107 9.3107 9.3397 9.3397 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9887 0.9887 0.7136 0.7136 0.6976 0.6976 0.0354 0.0354 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1744 ev ! total energy = -570.73422616 Ry Harris-Foulkes estimate = -570.73422616 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -288.65670445 Ry hartree contribution = 170.87234582 Ry xc contribution = -147.87615694 Ry ewald contribution = -305.07134953 Ry smearing contrib. (-TS) = -0.00236106 Ry convergence has been achieved in 10 iterations Writing output data file CsVI3.save init_run : 6.71s CPU 7.01s WALL ( 1 calls) electrons : 209.08s CPU 215.72s WALL ( 1 calls) Called by init_run: wfcinit : 5.03s CPU 5.07s WALL ( 1 calls) potinit : 0.18s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 175.75s CPU 178.53s WALL ( 11 calls) sum_band : 27.71s CPU 29.71s WALL ( 11 calls) v_of_rho : 0.45s CPU 0.45s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.42s CPU 0.42s WALL ( 11 calls) newd : 5.00s CPU 6.99s WALL ( 11 calls) mix_rho : 0.26s CPU 0.27s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.53s WALL ( 276 calls) cegterg : 166.17s CPU 168.86s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.29s WALL ( 132 calls) addusdens : 2.44s CPU 4.25s WALL ( 11 calls) Called by *egterg: h_psi : 126.34s CPU 127.21s WALL ( 677 calls) s_psi : 5.20s CPU 5.21s WALL ( 677 calls) g_psi : 0.16s CPU 0.14s WALL ( 533 calls) cdiaghg : 25.04s CPU 25.18s WALL ( 653 calls) cegterg:over : 5.79s CPU 5.77s WALL ( 533 calls) cegterg:upda : 4.83s CPU 4.80s WALL ( 533 calls) cegterg:last : 1.52s CPU 1.51s WALL ( 133 calls) cdiaghg:chol : 0.89s CPU 1.01s WALL ( 653 calls) cdiaghg:inve : 0.83s CPU 0.78s WALL ( 653 calls) cdiaghg:para : 2.01s CPU 2.14s WALL ( 1306 calls) Called by h_psi: h_psi:vloc : 112.05s CPU 112.86s WALL ( 677 calls) h_psi:vnl : 14.06s CPU 14.13s WALL ( 677 calls) add_vuspsi : 7.04s CPU 7.03s WALL ( 677 calls) General routines calbec : 9.44s CPU 9.55s WALL ( 809 calls) fft : 1.08s CPU 1.10s WALL ( 335 calls) ffts : 0.18s CPU 0.14s WALL ( 88 calls) fftw : 126.36s CPU 127.08s WALL ( 184716 calls) interpolate : 0.41s CPU 0.41s WALL ( 88 calls) Parallel routines fft_scatter : 74.73s CPU 75.03s WALL ( 185139 calls) PWSCF : 3m46.53s CPU 3m56.86s WALL This run was terminated on: 14:36:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=