Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:20 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 69 69 18 3295 3295 460 Max 70 70 19 3303 3303 465 Sum 4969 4969 1345 237551 237551 33325 bravais-lattice index = 14 lattice parameter (alat) = 15.0175 a.u. unit-cell volume = 2457.1621 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.017463 celldm(2)= 1.000000 celldm(3)= 0.837748 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 0.837748 ) 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 1.193676 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ni 10.00 58.69340 Ni( 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 ) ( 0.4188740 ) 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 0.2984191), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5968382), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2984191), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5968382), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2984191), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5968382), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2984191), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5968382), 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: 237551 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 836, 96) NL pseudopotentials 2.53 Mb ( 418, 396) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3303) G-vector shells 0.01 Mb ( 1522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.90 Mb ( 836, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.16 Mb ( 396, 2, 96) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 79.92265, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 133.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 15.1 secs total energy = -478.70690551 Ry Harris-Foulkes estimate = -481.01052245 Ry estimated scf accuracy < 2.64510874 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 7.3 total cpu time spent up to now is 29.3 secs total energy = -472.58818396 Ry Harris-Foulkes estimate = -494.78564902 Ry estimated scf accuracy < 149.42108719 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-03, avg # of iterations = 5.6 total cpu time spent up to now is 42.9 secs total energy = -480.73170227 Ry Harris-Foulkes estimate = -480.89430758 Ry estimated scf accuracy < 0.45206536 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.1 total cpu time spent up to now is 50.9 secs total energy = -480.76158665 Ry Harris-Foulkes estimate = -480.78298339 Ry estimated scf accuracy < 0.09042879 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.8 total cpu time spent up to now is 58.9 secs total energy = -480.76248589 Ry Harris-Foulkes estimate = -480.76669695 Ry estimated scf accuracy < 0.02059075 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 5.4 total cpu time spent up to now is 68.5 secs total energy = -480.76342740 Ry Harris-Foulkes estimate = -480.76454961 Ry estimated scf accuracy < 0.00256594 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 7.6 total cpu time spent up to now is 81.4 secs total energy = -480.76417807 Ry Harris-Foulkes estimate = -480.76418707 Ry estimated scf accuracy < 0.00003720 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 4.5 total cpu time spent up to now is 93.3 secs total energy = -480.76419939 Ry Harris-Foulkes estimate = -480.76420582 Ry estimated scf accuracy < 0.00001790 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 100.9 secs total energy = -480.76420083 Ry Harris-Foulkes estimate = -480.76420123 Ry estimated scf accuracy < 0.00000083 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.1 total cpu time spent up to now is 111.1 secs total energy = -480.76420112 Ry Harris-Foulkes estimate = -480.76420112 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.7 total cpu time spent up to now is 121.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29687 PWs) bands (ev): -14.9652 -14.9652 -14.9561 -14.9561 -7.9849 -7.9849 -7.2807 -7.2807 -7.2210 -7.2210 -7.2193 -7.2193 -6.9378 -6.9378 -6.9367 -6.9367 -3.8042 -3.8042 -3.7408 -3.7408 -2.4376 -2.4376 -2.4303 -2.4303 -2.3083 -2.3083 -2.3072 -2.3072 -0.1572 -0.1572 0.4939 0.4939 0.8255 0.8255 1.5281 1.5281 1.5613 1.5613 1.9475 1.9475 1.9782 1.9782 2.3396 2.3396 2.4605 2.4605 2.5167 2.5167 2.5777 2.5777 2.6628 2.6628 3.0139 3.0139 3.2410 3.2410 3.5177 3.5177 3.6161 3.6161 4.0102 4.0102 4.0173 4.0173 4.3015 4.3015 4.3080 4.3080 4.3118 4.3118 4.3894 4.3894 4.4041 4.4041 4.4336 4.4336 5.0061 5.0061 5.1372 5.1372 5.6460 5.6460 5.8587 5.8587 7.8620 7.8620 8.1414 8.1414 8.9502 8.9502 9.1291 9.1292 9.1370 9.1370 9.1661 9.1661 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 0.9990 0.9990 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 0.0000 0.0000 k = 0.0000 0.0000 0.2984 ( 29694 PWs) bands (ev): -14.9635 -14.9635 -14.9571 -14.9571 -7.8997 -7.8997 -7.4068 -7.4068 -7.1787 -7.1787 -7.1774 -7.1774 -6.9779 -6.9779 -6.9772 -6.9772 -3.7948 -3.7948 -3.7535 -3.7535 -2.4309 -2.4309 -2.4043 -2.4043 -2.3414 -2.3414 -2.3344 -2.3344 -0.0077 -0.0077 0.3159 0.3159 1.2263 1.2263 1.4160 1.4160 1.5446 1.5446 1.7431 1.7431 2.0222 2.0222 2.2625 2.2625 2.3271 2.3271 2.6028 2.6028 2.6124 2.6124 2.9113 2.9113 2.9628 2.9628 3.3287 3.3287 3.6428 3.6428 3.7303 3.7303 4.0420 4.0420 4.0514 4.0514 4.1269 4.1269 4.2667 4.2667 4.2922 4.2922 4.3091 4.3091 4.4093 4.4093 4.4373 4.4373 5.1394 5.1394 5.2334 5.2334 5.5279 5.5279 5.7105 5.7105 7.5427 7.5427 8.4930 8.4930 8.9057 8.9057 8.9105 8.9105 9.2656 9.2656 9.2777 9.2782 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 0.9988 0.9988 0.4515 0.4515 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 0.0000 0.0000 k = 0.0000 0.0000-0.5968 ( 29712 PWs) bands (ev): -14.9599 -14.9599 -14.9599 -14.9599 -7.6729 -7.6729 -7.6729 -7.6729 -7.0772 -7.0772 -7.0772 -7.0772 -7.0766 -7.0766 -7.0766 -7.0766 -3.7767 -3.7767 -3.7767 -3.7767 -2.4028 -2.4028 -2.4028 -2.4028 -2.3691 -2.3691 -2.3691 -2.3691 0.2225 0.2225 0.2225 0.2225 1.4144 1.4144 1.4144 1.4144 1.6608 1.6608 1.6608 1.6608 2.0090 2.0090 2.0090 2.0090 2.4733 2.4733 2.4733 2.4733 2.5041 2.5041 2.5041 2.5041 3.5156 3.5156 3.5156 3.5156 3.9087 3.9087 3.9087 3.9087 3.9479 3.9479 3.9479 3.9479 4.1502 4.1502 4.1502 4.1502 4.3368 4.3368 4.3368 4.3368 4.3390 4.3390 4.3390 4.3390 5.3509 5.3509 5.3509 5.3509 5.4037 5.4037 5.4037 5.4037 7.9010 7.9010 7.9010 7.9010 9.0747 9.0747 9.0747 9.0747 9.0759 9.0759 9.0759 9.0759 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 0.0001 0.0001 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 29677 PWs) bands (ev): -14.9638 -14.9638 -14.9570 -14.9570 -7.9541 -7.9541 -7.2969 -7.2969 -7.2319 -7.2319 -7.2306 -7.2306 -6.9822 -6.9822 -6.9311 -6.9311 -3.7770 -3.7770 -3.7345 -3.7345 -2.4058 -2.4058 -2.3652 -2.3652 -2.3117 -2.3117 -2.2851 -2.2851 0.0604 0.0604 0.4536 0.4536 0.9884 0.9884 1.4864 1.4864 1.5467 1.5467 1.9516 1.9516 1.9894 1.9894 2.2370 2.2370 2.4671 2.4671 2.5347 2.5347 2.5563 2.5563 2.5934 2.5934 2.9198 2.9198 2.9868 2.9868 3.2536 3.2536 3.6482 3.6482 3.9984 3.9984 4.0090 4.0090 4.0171 4.0171 4.1205 4.1205 4.3025 4.3025 4.3270 4.3270 4.3777 4.3777 4.4927 4.4927 5.0364 5.0364 5.1551 5.1551 5.3753 5.3753 5.7452 5.7452 7.9121 7.9121 8.7615 8.7615 9.3167 9.3167 9.5319 9.5319 9.5759 9.5759 9.7541 9.7541 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 0.9962 0.9962 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 0.0000 0.0000 k = 0.0000 0.2887 0.2984 ( 29711 PWs) bands (ev): -14.9625 -14.9625 -14.9577 -14.9577 -7.8653 -7.8653 -7.3701 -7.3701 -7.2405 -7.2405 -7.1875 -7.1875 -7.0321 -7.0321 -6.9745 -6.9745 -3.7683 -3.7683 -3.7408 -3.7408 -2.3846 -2.3846 -2.3606 -2.3606 -2.3312 -2.3312 -2.3012 -2.3012 0.1759 0.1759 0.4373 0.4373 1.2322 1.2322 1.3532 1.3532 1.5322 1.5322 1.7530 1.7530 2.0186 2.0186 2.2361 2.2361 2.3074 2.3074 2.4416 2.4416 2.6045 2.6045 2.8209 2.8209 2.9458 2.9458 3.2266 3.2266 3.3718 3.3718 3.5698 3.5698 3.9054 3.9054 4.0289 4.0289 4.1011 4.1011 4.1409 4.1409 4.2568 4.2568 4.3198 4.3198 4.3744 4.3744 4.4812 4.4812 5.0627 5.0627 5.2235 5.2235 5.3202 5.3202 5.6007 5.6007 7.8493 7.8493 8.8577 8.8577 9.2247 9.2247 9.2612 9.2612 9.6194 9.6194 9.8185 9.8185 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 0.6295 0.6295 0.0014 0.0014 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 0.2887-0.5968 ( 29718 PWs) bands (ev): -14.9598 -14.9598 -14.9598 -14.9598 -7.6327 -7.6327 -7.6327 -7.6327 -7.1428 -7.1428 -7.1428 -7.1428 -7.0806 -7.0806 -7.0806 -7.0806 -3.7538 -3.7538 -3.7538 -3.7538 -2.3619 -2.3619 -2.3619 -2.3619 -2.3334 -2.3334 -2.3334 -2.3334 0.3784 0.3784 0.3784 0.3784 1.3435 1.3435 1.3435 1.3435 1.6435 1.6435 1.6435 1.6435 2.0364 2.0364 2.0364 2.0364 2.4024 2.4024 2.4024 2.4024 2.4986 2.4986 2.4986 2.4986 3.3090 3.3090 3.3090 3.3090 3.6731 3.6731 3.6731 3.6731 3.8538 3.8538 3.8538 3.8538 4.1763 4.1763 4.1763 4.1763 4.2936 4.2936 4.2936 4.2936 4.3997 4.3997 4.3997 4.3997 5.1616 5.1616 5.1616 5.1616 5.3636 5.3636 5.3636 5.3636 8.2602 8.2602 8.2602 8.2602 9.3182 9.3182 9.3182 9.3182 9.4845 9.4845 9.4845 9.4845 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 0.9938 0.9938 0.9938 0.9938 0.0001 0.0001 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 k = 0.0000-0.5774 0.0000 ( 29696 PWs) bands (ev): -14.9617 -14.9617 -14.9587 -14.9587 -7.9171 -7.9171 -7.3683 -7.3683 -7.2429 -7.2429 -7.1544 -7.1544 -7.0647 -7.0647 -6.9255 -6.9255 -3.7438 -3.7438 -3.7347 -3.7347 -2.3605 -2.3605 -2.3295 -2.3295 -2.2854 -2.2854 -2.2722 -2.2722 0.3297 0.3297 0.4149 0.4149 1.1842 1.1842 1.4066 1.4066 1.5986 1.5986 1.9671 1.9671 2.0160 2.0160 2.1541 2.1541 2.2501 2.2501 2.5295 2.5295 2.5413 2.5413 2.6160 2.6160 2.7375 2.7375 2.7590 2.7590 3.0375 3.0375 3.6801 3.6801 3.7820 3.7820 3.8759 3.8759 4.0093 4.0093 4.0375 4.0375 4.2849 4.2849 4.3509 4.3509 4.3550 4.3550 4.5160 4.5160 5.0384 5.0384 5.1182 5.1182 5.1883 5.1883 5.7261 5.7261 7.9443 7.9443 9.3696 9.3696 9.5266 9.5266 9.6777 9.6777 9.8279 9.8279 10.0529 10.0529 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 0.9997 0.9997 0.9575 0.9575 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 0.2984 ( 29690 PWs) bands (ev): -14.9610 -14.9610 -14.9588 -14.9588 -7.8227 -7.8227 -7.3595 -7.3595 -7.2557 -7.2557 -7.1966 -7.1966 -7.1154 -7.1154 -6.9719 -6.9719 -3.7380 -3.7380 -3.7324 -3.7324 -2.3474 -2.3474 -2.3296 -2.3296 -2.2885 -2.2885 -2.2754 -2.2754 0.3938 0.3938 0.5717 0.5717 1.2370 1.2370 1.2735 1.2735 1.5766 1.5766 1.8306 1.8306 2.0496 2.0496 2.0966 2.0966 2.1776 2.1776 2.3543 2.3543 2.5855 2.5855 2.6259 2.6259 2.9566 2.9566 3.1026 3.1026 3.1553 3.1553 3.4073 3.4073 3.7368 3.7368 3.9670 3.9670 4.0757 4.0757 4.1145 4.1145 4.2474 4.2474 4.3396 4.3396 4.3913 4.3913 4.5006 4.5006 4.9694 4.9694 5.1037 5.1037 5.2432 5.2432 5.5742 5.5742 8.2488 8.2488 9.1190 9.1190 9.6227 9.6227 9.6367 9.6367 9.7796 9.7796 10.0651 10.0651 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 0.9999 0.9999 0.2854 0.2854 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 = 0.0000-0.5774-0.5968 ( 29688 PWs) bands (ev): -14.9596 -14.9596 -14.9596 -14.9596 -7.5791 -7.5791 -7.5791 -7.5791 -7.2214 -7.2214 -7.2214 -7.2214 -7.0844 -7.0844 -7.0844 -7.0844 -3.7314 -3.7314 -3.7314 -3.7314 -2.3347 -2.3347 -2.3347 -2.3347 -2.2820 -2.2820 -2.2820 -2.2820 0.5587 0.5587 0.5587 0.5587 1.2834 1.2834 1.2834 1.2834 1.6501 1.6501 1.6501 1.6501 2.0317 2.0317 2.0317 2.0317 2.3037 2.3037 2.3037 2.3037 2.4960 2.4960 2.4960 2.4960 3.0970 3.0970 3.0970 3.0970 3.4274 3.4274 3.4274 3.4274 3.8135 3.8135 3.8135 3.8135 4.1803 4.1803 4.1803 4.1803 4.2932 4.2932 4.2932 4.2932 4.4379 4.4379 4.4379 4.4379 4.9763 4.9763 4.9763 4.9763 5.3498 5.3498 5.3498 5.3498 8.7619 8.7619 8.7619 8.7619 9.5529 9.5529 9.5529 9.5529 9.9029 9.9029 9.9029 9.9029 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 0.0002 0.0002 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 = 0.2500 0.4330-0.0000 ( 29675 PWs) bands (ev): -14.9617 -14.9617 -14.9587 -14.9587 -7.9169 -7.9169 -7.3356 -7.3356 -7.2960 -7.2960 -7.1637 -7.1637 -7.0080 -7.0080 -6.9523 -6.9523 -3.7475 -3.7475 -3.7311 -3.7311 -2.3618 -2.3618 -2.3202 -2.3202 -2.2971 -2.2971 -2.2707 -2.2707 0.3441 0.3441 0.4138 0.4138 1.1985 1.1985 1.4185 1.4185 1.5589 1.5589 1.8613 1.8613 2.0115 2.0115 2.1602 2.1602 2.3011 2.3011 2.5416 2.5416 2.5945 2.5945 2.6134 2.6134 2.7106 2.7106 2.8799 2.8799 3.0260 3.0260 3.6112 3.6112 3.7201 3.7201 3.8980 3.8980 4.0088 4.0088 4.0411 4.0411 4.2378 4.2378 4.3470 4.3470 4.3886 4.3886 4.5061 4.5061 5.0583 5.0583 5.1761 5.1761 5.2825 5.2825 5.5463 5.5463 7.8936 7.8936 9.6066 9.6066 9.7464 9.7464 9.8856 9.8856 9.9900 9.9900 10.1397 10.1397 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 0.9823 0.9823 0.0217 0.0217 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 0.2984 ( 29674 PWs) bands (ev): -14.9610 -14.9610 -14.9588 -14.9588 -7.8223 -7.8223 -7.3179 -7.3179 -7.3016 -7.3016 -7.2326 -7.2326 -7.0517 -7.0517 -6.9955 -6.9955 -3.7403 -3.7403 -3.7301 -3.7301 -2.3441 -2.3441 -2.3192 -2.3192 -2.2995 -2.2995 -2.2807 -2.2807 0.4141 0.4141 0.5739 0.5739 1.2131 1.2131 1.3217 1.3217 1.5272 1.5272 1.7313 1.7313 1.9845 1.9845 2.1522 2.1522 2.2517 2.2517 2.4050 2.4050 2.5790 2.5790 2.6761 2.6761 2.9566 2.9566 3.0816 3.0816 3.1581 3.1581 3.4814 3.4814 3.7322 3.7322 3.8174 3.8174 4.0639 4.0639 4.1068 4.1068 4.2969 4.2969 4.3352 4.3352 4.3911 4.3911 4.4910 4.4910 5.0099 5.0099 5.1239 5.1239 5.2914 5.2914 5.4459 5.4459 8.2022 8.2022 9.2638 9.2638 9.4964 9.4964 9.9712 9.9712 10.0952 10.0952 10.1057 10.1057 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 0.9996 0.9996 0.0115 0.0115 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 0.4330-0.5968 ( 29712 PWs) bands (ev): -14.9596 -14.9596 -14.9596 -14.9596 -7.5782 -7.5782 -7.5771 -7.5771 -7.2287 -7.2287 -7.2276 -7.2276 -7.0791 -7.0791 -7.0788 -7.0788 -3.7319 -3.7319 -3.7309 -3.7309 -2.3248 -2.3248 -2.3237 -2.3237 -2.2967 -2.2967 -2.2912 -2.2912 0.5522 0.5522 0.6002 0.6002 1.2670 1.2670 1.2989 1.2989 1.5054 1.5054 1.7231 1.7231 1.9052 1.9052 2.1490 2.1490 2.2893 2.2893 2.3693 2.3693 2.4505 2.4505 2.5521 2.5521 3.0713 3.0713 3.1844 3.1844 3.4678 3.4678 3.5352 3.5352 3.6563 3.6563 3.7089 3.7089 4.1543 4.1543 4.2210 4.2210 4.2654 4.2654 4.3394 4.3394 4.3892 4.3892 4.4558 4.4558 5.0348 5.0348 5.0815 5.0815 5.2324 5.2324 5.2925 5.2925 8.7509 8.7509 8.7694 8.7694 9.6868 9.6868 9.7112 9.7112 9.9025 9.9025 9.9049 9.9049 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 0.4701 0.4701 0.0106 0.0106 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 5.2307 ev ! total energy = -480.76420112 Ry Harris-Foulkes estimate = -480.76420113 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.16566374 Ry hartree contribution = 126.91966120 Ry xc contribution = -190.90448908 Ry ewald contribution = -262.61306420 Ry smearing contrib. (-TS) = -0.00064530 Ry convergence has been achieved in 11 iterations Writing output data file CsNiI3.save init_run : 3.16s CPU 3.34s WALL ( 1 calls) electrons : 114.90s CPU 115.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.39s CPU 2.43s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 98.44s CPU 99.22s WALL ( 11 calls) sum_band : 12.70s CPU 12.78s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 3.84s CPU 3.90s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.48s WALL ( 276 calls) cegterg : 90.47s CPU 91.22s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.28s WALL ( 132 calls) addusdens : 1.03s CPU 1.04s WALL ( 11 calls) Called by *egterg: h_psi : 59.41s CPU 60.05s WALL ( 750 calls) s_psi : 4.80s CPU 4.82s WALL ( 750 calls) g_psi : 0.14s CPU 0.13s WALL ( 606 calls) cdiaghg : 15.49s CPU 15.57s WALL ( 738 calls) cegterg:over : 4.60s CPU 4.57s WALL ( 606 calls) cegterg:upda : 4.16s CPU 4.20s WALL ( 606 calls) cegterg:last : 1.34s CPU 1.36s WALL ( 140 calls) cdiaghg:chol : 0.74s CPU 0.75s WALL ( 738 calls) cdiaghg:inve : 0.49s CPU 0.51s WALL ( 738 calls) cdiaghg:para : 0.99s CPU 1.03s WALL ( 1476 calls) Called by h_psi: h_psi:vloc : 47.06s CPU 47.73s WALL ( 750 calls) h_psi:vnl : 12.14s CPU 12.12s WALL ( 750 calls) add_vuspsi : 6.55s CPU 6.59s WALL ( 750 calls) General routines calbec : 7.36s CPU 7.27s WALL ( 882 calls) fft : 0.17s CPU 0.15s WALL ( 224 calls) fftw : 52.97s CPU 53.71s WALL ( 178884 calls) Parallel routines fft_scatter : 27.82s CPU 27.83s WALL ( 179108 calls) PWSCF : 2m 5.32s CPU 2m 8.98s WALL This run was terminated on: 14:34:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=