Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 85 23 3215 3215 457 Max 87 87 24 3218 3218 462 Sum 3091 3091 847 115779 115779 16547 bravais-lattice index = 14 lattice parameter (alat) = 11.8202 a.u. unit-cell volume = 1198.6124 (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)= 11.820236 celldm(2)= 1.000000 celldm(3)= 0.838050 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 0.838050 ) 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 1.193247 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 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 F 7.00 18.99840 F( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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 ) ( 0.4190248 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2386494), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4772987), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2386494), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4772987), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2386494), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4772987), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2386494), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4772987), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2386494), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4772987), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 115779 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 816, 96) NL pseudopotentials 1.72 Mb ( 408, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3216) G-vector shells 0.01 Mb ( 1487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.78 Mb ( 816, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.92312, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 101.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 13.6 secs total energy = -572.32032046 Ry Harris-Foulkes estimate = -572.99572489 Ry estimated scf accuracy < 0.92749409 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 4.7 total cpu time spent up to now is 24.2 secs total energy = -572.36648546 Ry Harris-Foulkes estimate = -573.01965380 Ry estimated scf accuracy < 1.41227594 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.8 secs total energy = -572.66377745 Ry Harris-Foulkes estimate = -572.80096960 Ry estimated scf accuracy < 0.37122135 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.9 secs total energy = -572.72471701 Ry Harris-Foulkes estimate = -572.72653415 Ry estimated scf accuracy < 0.00721227 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-06, avg # of iterations = 6.9 total cpu time spent up to now is 51.8 secs total energy = -572.72678044 Ry Harris-Foulkes estimate = -572.72674371 Ry estimated scf accuracy < 0.00014577 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 3.5 total cpu time spent up to now is 61.3 secs total energy = -572.72682009 Ry Harris-Foulkes estimate = -572.72682316 Ry estimated scf accuracy < 0.00000951 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 70.1 secs total energy = -572.72682340 Ry Harris-Foulkes estimate = -572.72682308 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 4.0 total cpu time spent up to now is 82.0 secs total energy = -572.72682362 Ry Harris-Foulkes estimate = -572.72682362 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 2.9 total cpu time spent up to now is 90.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14489 PWs) bands (ev): -17.9823 -17.9823 -17.6022 -17.6022 -17.4406 -17.4406 -17.4378 -17.4378 -17.3870 -17.3870 -17.3870 -17.3870 -13.7836 -13.7836 -13.7248 -13.7248 -2.9868 -2.9868 -2.5353 -2.5353 -1.9372 -1.9372 -1.8813 -1.8813 -1.3022 -1.3022 -1.2833 -1.2833 -1.0335 -1.0335 -0.2963 -0.2963 -0.2031 -0.2031 0.3694 0.3694 0.3847 0.3847 0.3925 0.3925 0.4263 0.4263 0.4388 0.4388 0.4571 0.4571 0.9041 0.9041 0.9414 0.9414 1.2999 1.2999 1.4315 1.4315 1.4867 1.4867 1.6494 1.6494 1.8524 1.8524 1.9844 1.9844 1.9978 1.9978 3.9552 3.9552 4.4667 4.4667 4.5367 4.5367 4.7825 4.7825 4.8980 4.8980 5.1410 5.1410 5.8198 5.8198 5.8518 5.8518 5.8964 5.8964 5.9338 5.9338 8.8427 8.8427 10.6936 10.6936 11.4833 11.4833 11.5204 11.5204 11.7800 11.7800 11.8008 11.8008 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 0.5614 0.5614 0.1088 0.1088 0.0046 0.0046 0.0003 0.0003 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 0.2386 ( 14500 PWs) bands (ev): -17.9467 -17.9467 -17.6391 -17.6391 -17.4353 -17.4353 -17.4328 -17.4328 -17.3920 -17.3920 -17.3917 -17.3917 -13.7784 -13.7784 -13.7312 -13.7312 -2.9549 -2.9549 -2.6058 -2.6058 -1.9060 -1.9060 -1.7879 -1.7879 -1.4355 -1.4355 -1.4105 -1.4105 -0.8318 -0.8318 -0.6081 -0.6081 0.0884 0.0884 0.2779 0.2779 0.2862 0.2862 0.4113 0.4113 0.4242 0.4242 0.5703 0.5703 0.6752 0.6752 0.8396 0.8396 0.8999 0.8999 1.1883 1.1883 1.4068 1.4068 1.5156 1.5156 1.6816 1.6816 1.8387 1.8387 1.9622 1.9622 1.9635 1.9635 4.0960 4.0960 4.5081 4.5081 4.5919 4.5919 4.7562 4.7562 4.8659 4.8659 5.0414 5.0414 5.8189 5.8189 5.8386 5.8386 5.8575 5.8575 5.8929 5.8929 9.3249 9.3249 10.8910 10.8910 10.8982 10.8982 10.9317 10.9317 11.7266 11.7266 11.7321 11.7321 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 0.5775 0.5775 0.2429 0.2429 0.0744 0.0744 0.0059 0.0059 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 0.4773 ( 14476 PWs) bands (ev): -17.8527 -17.8527 -17.7352 -17.7352 -17.4216 -17.4216 -17.4198 -17.4198 -17.4051 -17.4051 -17.4041 -17.4041 -13.7646 -13.7646 -13.7468 -13.7468 -2.8710 -2.8710 -2.7464 -2.7464 -1.8042 -1.8042 -1.6461 -1.6461 -1.6244 -1.6244 -1.5750 -1.5750 -0.6956 -0.6956 -0.6387 -0.6387 0.2814 0.2814 0.2842 0.2842 0.2983 0.2983 0.3796 0.3796 0.3898 0.3898 0.6175 0.6175 0.6833 0.6833 0.7452 0.7452 0.8231 0.8231 0.8646 0.8646 1.6300 1.6300 1.7164 1.7164 1.7673 1.7673 1.7878 1.7878 1.8750 1.8750 1.8848 1.8848 4.4071 4.4071 4.5965 4.5965 4.6870 4.6870 4.7098 4.7098 4.7247 4.7247 4.8411 4.8411 5.7978 5.7978 5.8010 5.8010 5.8058 5.8058 5.8240 5.8240 10.4247 10.4247 10.7385 10.7385 10.7434 10.7434 11.1111 11.1111 11.1198 11.1198 11.1983 11.1983 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 0.8660 0.8660 0.8363 0.8363 0.7816 0.7816 0.4841 0.4841 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 0.2309-0.0000 ( 14463 PWs) bands (ev): -17.9715 -17.9715 -17.5976 -17.5976 -17.4493 -17.4493 -17.4400 -17.4400 -17.3913 -17.3913 -17.3866 -17.3866 -13.7837 -13.7837 -13.7365 -13.7365 -2.9052 -2.9052 -2.5327 -2.5327 -1.8105 -1.8105 -1.7518 -1.7518 -1.3335 -1.3335 -1.1702 -1.1702 -1.0408 -1.0408 -0.3722 -0.3722 -0.2561 -0.2561 0.2598 0.2598 0.3624 0.3624 0.3933 0.3933 0.4271 0.4271 0.4351 0.4351 0.5661 0.5661 0.8295 0.8295 0.8970 0.8970 1.1834 1.1834 1.2839 1.2839 1.4760 1.4760 1.6500 1.6500 1.7477 1.7477 1.8910 1.8910 2.0202 2.0202 3.9666 3.9666 4.4690 4.4690 4.5406 4.5406 4.7802 4.7802 4.8986 4.8986 5.1406 5.1406 5.8243 5.8243 5.8568 5.8568 5.8650 5.8650 5.9201 5.9201 9.2365 9.2365 10.8948 10.8948 11.4291 11.4291 11.4823 11.4823 11.6564 11.6564 11.9494 11.9494 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 0.4799 0.4799 0.0778 0.0778 0.0442 0.0442 0.0008 0.0008 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 0.2309 0.2386 ( 14485 PWs) bands (ev): -17.9365 -17.9365 -17.6340 -17.6340 -17.4433 -17.4433 -17.4347 -17.4347 -17.3963 -17.3963 -17.3916 -17.3916 -13.7799 -13.7799 -13.7420 -13.7420 -2.8833 -2.8833 -2.5931 -2.5931 -1.8044 -1.8044 -1.6558 -1.6558 -1.4456 -1.4456 -1.2674 -1.2674 -0.8823 -0.8823 -0.5998 -0.5998 -0.0235 -0.0235 0.2480 0.2480 0.3067 0.3067 0.4029 0.4029 0.4261 0.4261 0.5238 0.5238 0.6051 0.6051 0.7722 0.7722 0.8438 0.8438 1.2007 1.2007 1.3108 1.3108 1.3953 1.3953 1.6812 1.6812 1.7726 1.7726 1.8705 1.8705 1.9905 1.9905 4.1067 4.1067 4.5092 4.5092 4.5942 4.5942 4.7535 4.7535 4.8659 4.8659 5.0424 5.0424 5.8127 5.8127 5.8371 5.8371 5.8421 5.8421 5.8841 5.8841 9.6355 9.6355 11.0724 11.0724 11.0771 11.0771 11.1749 11.1749 11.7739 11.7739 11.9372 11.9372 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 0.6837 0.6837 0.2639 0.2639 0.1988 0.1988 0.0112 0.0112 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 0.2309 0.4773 ( 14487 PWs) bands (ev): -17.8443 -17.8443 -17.7287 -17.7287 -17.4280 -17.4280 -17.4211 -17.4211 -17.4101 -17.4101 -17.4046 -17.4046 -13.7695 -13.7695 -13.7552 -13.7552 -2.8190 -2.8190 -2.7143 -2.7143 -1.7308 -1.7308 -1.6024 -1.6024 -1.5297 -1.5297 -1.4307 -1.4307 -0.6863 -0.6863 -0.6634 -0.6634 0.1773 0.1773 0.2834 0.2834 0.3375 0.3375 0.3568 0.3568 0.3962 0.3962 0.5347 0.5347 0.5933 0.5933 0.7034 0.7034 0.7119 0.7119 0.8242 0.8242 1.5571 1.5571 1.6235 1.6235 1.7216 1.7216 1.7682 1.7682 1.8188 1.8188 1.9075 1.9075 4.4145 4.4145 4.5954 4.5954 4.6841 4.6841 4.7103 4.7103 4.7273 4.7273 4.8421 4.8421 5.7922 5.7922 5.7983 5.7983 5.8084 5.8084 5.8256 5.8256 10.3992 10.3992 10.9631 10.9631 11.0489 11.0489 11.2979 11.2979 11.3298 11.3298 11.6432 11.6432 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 0.9068 0.9068 0.8613 0.8613 0.7467 0.7467 0.4559 0.4559 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 0.4619-0.0000 ( 14489 PWs) bands (ev): -17.9529 -17.9529 -17.5897 -17.5897 -17.4660 -17.4660 -17.4416 -17.4416 -17.3986 -17.3986 -17.3860 -17.3860 -13.7806 -13.7806 -13.7587 -13.7587 -2.7428 -2.7428 -2.5566 -2.5566 -1.5779 -1.5779 -1.4200 -1.4200 -1.2703 -1.2703 -1.2061 -1.2061 -0.9705 -0.9705 -0.6018 -0.6018 -0.1758 -0.1758 -0.0088 -0.0088 0.2201 0.2201 0.4010 0.4010 0.4143 0.4143 0.5067 0.5067 0.6553 0.6553 0.7046 0.7046 0.8233 0.8233 0.9191 0.9191 1.1899 1.1899 1.4523 1.4523 1.5097 1.5097 1.5901 1.5901 1.9293 1.9293 1.9927 1.9927 3.9833 3.9833 4.4724 4.4724 4.5464 4.5464 4.7767 4.7767 4.9001 4.9001 5.1398 5.1398 5.7930 5.7930 5.8381 5.8381 5.8651 5.8651 5.9136 5.9136 10.1208 10.1208 10.9332 10.9332 11.1274 11.1274 11.4517 11.4517 12.0449 12.0449 12.2414 12.2414 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 0.9017 0.9017 0.2501 0.2501 0.0437 0.0437 0.0013 0.0013 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 0.4619 0.2386 ( 14495 PWs) bands (ev): -17.9192 -17.9192 -17.6254 -17.6254 -17.4586 -17.4586 -17.4361 -17.4361 -17.4041 -17.4041 -17.3912 -17.3912 -13.7797 -13.7797 -13.7621 -13.7621 -2.7441 -2.7441 -2.5924 -2.5924 -1.6126 -1.6126 -1.4013 -1.4013 -1.3245 -1.3245 -1.1366 -1.1366 -0.9633 -0.9633 -0.5707 -0.5707 -0.1113 -0.1113 0.0321 0.0321 0.1998 0.1998 0.3759 0.3759 0.4236 0.4236 0.4766 0.4766 0.5549 0.5549 0.6240 0.6240 0.7470 0.7470 1.1211 1.1211 1.2339 1.2339 1.3199 1.3199 1.5881 1.5881 1.6316 1.6316 1.9017 1.9017 1.9624 1.9624 4.1229 4.1229 4.5109 4.5109 4.5976 4.5976 4.7492 4.7492 4.8665 4.8665 5.0441 5.0441 5.7981 5.7981 5.8155 5.8155 5.8405 5.8405 5.8784 5.8784 10.3181 10.3181 11.1458 11.1458 11.3769 11.3769 11.4029 11.4029 11.8859 11.8859 12.2647 12.2647 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 0.8631 0.8631 0.6365 0.6365 0.2188 0.2188 0.0169 0.0169 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 0.4619 0.4773 ( 14496 PWs) bands (ev): -17.8300 -17.8300 -17.7177 -17.7177 -17.4403 -17.4403 -17.4219 -17.4219 -17.4194 -17.4194 -17.4048 -17.4048 -13.7763 -13.7763 -13.7696 -13.7696 -2.7263 -2.7263 -2.6677 -2.6677 -1.6035 -1.6035 -1.5248 -1.5248 -1.2583 -1.2583 -1.1941 -1.1941 -0.8016 -0.8016 -0.5913 -0.5913 0.0754 0.0754 0.1694 0.1694 0.2609 0.2609 0.2859 0.2859 0.4093 0.4093 0.4347 0.4347 0.4942 0.4942 0.5453 0.5453 0.5895 0.5895 0.7672 0.7672 1.4157 1.4157 1.5717 1.5717 1.6112 1.6112 1.6952 1.6952 1.8436 1.8436 1.8861 1.8861 4.4263 4.4263 4.5935 4.5935 4.6795 4.6795 4.7105 4.7105 4.7324 4.7324 4.8439 4.8439 5.7731 5.7731 5.7980 5.7980 5.8146 5.8146 5.8286 5.8286 10.6805 10.6805 11.1312 11.1312 11.3979 11.3979 11.7441 11.7441 12.0211 12.0211 12.1313 12.1313 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 0.9754 0.9754 0.8644 0.8644 0.6526 0.6526 0.4017 0.4017 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 = 0.2000 0.3464-0.0000 ( 14483 PWs) bands (ev): -17.9566 -17.9566 -17.5913 -17.5913 -17.4596 -17.4596 -17.4450 -17.4450 -17.3949 -17.3949 -17.3876 -17.3876 -13.7822 -13.7822 -13.7535 -13.7535 -2.7807 -2.7807 -2.5436 -2.5436 -1.6384 -1.6384 -1.4917 -1.4917 -1.3119 -1.3119 -1.1425 -1.1425 -0.9994 -0.9994 -0.5804 -0.5804 -0.1960 -0.1960 0.1114 0.1114 0.1936 0.1936 0.3996 0.3996 0.4185 0.4185 0.5130 0.5130 0.6535 0.6535 0.7165 0.7165 0.8303 0.8303 1.0202 1.0202 1.1412 1.1412 1.4591 1.4591 1.5290 1.5290 1.7471 1.7471 1.8206 1.8206 1.9945 1.9945 3.9811 3.9811 4.4718 4.4718 4.5452 4.5452 4.7775 4.7775 4.8994 4.8994 5.1399 5.1399 5.8167 5.8167 5.8389 5.8389 5.8631 5.8631 5.9007 5.9007 9.8745 9.8745 11.0970 11.0970 11.1092 11.1092 11.4794 11.4794 11.9220 11.9220 12.4158 12.4158 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 0.6168 0.6168 0.2393 0.2393 0.0506 0.0506 0.0033 0.0033 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 = 0.2000 0.3464 0.2386 ( 14479 PWs) bands (ev): -17.9227 -17.9227 -17.6271 -17.6271 -17.4528 -17.4528 -17.4394 -17.4394 -17.4002 -17.4002 -17.3927 -17.3927 -13.7806 -13.7806 -13.7575 -13.7575 -2.7750 -2.7750 -2.5866 -2.5866 -1.6503 -1.6503 -1.4363 -1.4363 -1.3854 -1.3854 -1.1522 -1.1522 -0.9546 -0.9546 -0.5885 -0.5885 -0.1076 -0.1076 0.1602 0.1602 0.2014 0.2014 0.3890 0.3890 0.4239 0.4240 0.4609 0.4609 0.5534 0.5534 0.6678 0.6678 0.7655 0.7655 1.1834 1.1834 1.2199 1.2199 1.2972 1.2972 1.5936 1.5936 1.7715 1.7715 1.8041 1.8041 1.9645 1.9645 4.1205 4.1205 4.5105 4.5105 4.5969 4.5969 4.7501 4.7501 4.8659 4.8659 5.0437 5.0437 5.8033 5.8033 5.8180 5.8180 5.8427 5.8427 5.8767 5.8767 10.1330 10.1330 11.2790 11.2790 11.3135 11.3135 11.4031 11.4031 11.9434 11.9435 12.0474 12.0475 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 0.8110 0.8110 0.5933 0.5933 0.1917 0.1917 0.0192 0.0192 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 = 0.2000 0.3464 0.4773 ( 14507 PWs) bands (ev): -17.8328 -17.8328 -17.7199 -17.7199 -17.4359 -17.4359 -17.4258 -17.4258 -17.4140 -17.4140 -17.4062 -17.4062 -13.7753 -13.7753 -13.7666 -13.7666 -2.7472 -2.7472 -2.6719 -2.6719 -1.6304 -1.6304 -1.5087 -1.5087 -1.3528 -1.3528 -1.2587 -1.2587 -0.7697 -0.7697 -0.6181 -0.6181 0.0897 0.0897 0.2356 0.2356 0.3059 0.3059 0.3117 0.3117 0.3818 0.3818 0.4560 0.4560 0.4849 0.4849 0.5755 0.5755 0.6409 0.6409 0.7708 0.7708 1.4608 1.4608 1.5500 1.5500 1.6451 1.6451 1.7371 1.7371 1.7973 1.7973 1.8853 1.8853 4.4244 4.4244 4.5936 4.5936 4.6805 4.6805 4.7107 4.7107 4.7307 4.7307 4.8433 4.8433 5.7829 5.7829 5.7984 5.7984 5.8085 5.8085 5.8268 5.8268 10.6208 10.6208 11.2003 11.2003 11.2622 11.2622 11.5682 11.5682 11.9397 11.9397 12.0609 12.0609 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 0.9506 0.9506 0.8607 0.8607 0.7465 0.7465 0.4328 0.4328 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 = 0.2000 0.5774-0.0000 ( 14495 PWs) bands (ev): -17.9471 -17.9471 -17.5872 -17.5872 -17.4650 -17.4650 -17.4501 -17.4501 -17.3963 -17.3963 -17.3888 -17.3888 -13.7772 -13.7772 -13.7680 -13.7680 -2.6669 -2.6669 -2.5841 -2.5841 -1.4703 -1.4703 -1.3265 -1.3265 -1.2836 -1.2836 -1.1158 -1.1158 -0.9685 -0.9685 -0.7223 -0.7223 -0.1209 -0.1209 -0.0981 -0.0981 0.0761 0.0761 0.4063 0.4063 0.4102 0.4102 0.5810 0.5810 0.6473 0.6473 0.6928 0.6928 0.7471 0.7471 0.9301 0.9301 1.0694 1.0694 1.4507 1.4507 1.5787 1.5787 1.6028 1.6028 1.8302 1.8302 1.9670 1.9670 3.9900 3.9900 4.4735 4.4735 4.5480 4.5480 4.7761 4.7761 4.8997 4.8997 5.1395 5.1395 5.8013 5.8013 5.8378 5.8378 5.8664 5.8664 5.8845 5.8845 10.5072 10.5072 10.8706 10.8706 11.1511 11.1511 11.4842 11.4842 12.2628 12.2628 12.5368 12.5369 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 0.8324 0.8324 0.2547 0.2547 0.0399 0.0399 0.0109 0.0109 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 = 0.2000 0.5774 0.2386 ( 14471 PWs) bands (ev): -17.9137 -17.9137 -17.6226 -17.6226 -17.4578 -17.4578 -17.4441 -17.4441 -17.4016 -17.4016 -17.3940 -17.3940 -13.7777 -13.7777 -13.7703 -13.7703 -2.6804 -2.6804 -2.6066 -2.6066 -1.5098 -1.5098 -1.3561 -1.3561 -1.2521 -1.2521 -1.1493 -1.1493 -0.9771 -0.9771 -0.5367 -0.5367 -0.1362 -0.1362 -0.0446 -0.0446 0.1202 0.1202 0.3850 0.3850 0.4264 0.4264 0.4555 0.4555 0.5227 0.5227 0.6103 0.6103 0.6936 0.6936 1.1241 1.1241 1.2295 1.2295 1.2413 1.2413 1.6300 1.6300 1.6467 1.6467 1.8211 1.8211 1.9351 1.9351 4.1290 4.1290 4.5112 4.5112 4.5984 4.5984 4.7483 4.7483 4.8658 4.8658 5.0446 5.0446 5.7969 5.7969 5.8071 5.8071 5.8463 5.8463 5.8722 5.8722 10.6440 10.6440 11.1450 11.1450 11.4369 11.4369 11.4600 11.4600 12.0280 12.0280 12.2424 12.2425 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 0.8734 0.8734 0.7647 0.7647 0.1547 0.1547 0.0265 0.0265 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 = 0.2000 0.5774 0.4773 ( 14479 PWs) bands (ev): -17.8254 -17.8254 -17.7143 -17.7143 -17.4402 -17.4402 -17.4306 -17.4306 -17.4150 -17.4150 -17.4078 -17.4078 -13.7776 -13.7776 -13.7748 -13.7748 -2.7004 -2.7004 -2.6446 -2.6446 -1.5590 -1.5590 -1.4145 -1.4145 -1.2146 -1.2146 -1.1626 -1.1626 -0.8526 -0.8526 -0.5857 -0.5857 0.0798 0.0798 0.1148 0.1148 0.2026 0.2026 0.3128 0.3128 0.3583 0.3583 0.4273 0.4273 0.4806 0.4806 0.5269 0.5269 0.5449 0.5449 0.7483 0.7483 1.4097 1.4097 1.4985 1.4985 1.6377 1.6377 1.6919 1.6919 1.7892 1.7892 1.8581 1.8581 4.4306 4.4306 4.5922 4.5922 4.6785 4.6785 4.7109 4.7109 4.7323 4.7323 4.8441 4.8441 5.7787 5.7787 5.7986 5.7986 5.8059 5.8059 5.8274 5.8274 10.9637 10.9637 11.2668 11.2668 11.4472 11.4472 11.6715 11.6715 12.1126 12.1126 12.3853 12.3853 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 0.9634 0.9634 0.8585 0.8585 0.7808 0.7808 0.4233 0.4233 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 5.8232 ev ! total energy = -572.72682363 Ry Harris-Foulkes estimate = -572.72682363 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -354.37556335 Ry hartree contribution = 237.46841054 Ry xc contribution = -153.77945519 Ry ewald contribution = -302.03691033 Ry smearing contrib. (-TS) = -0.00330531 Ry convergence has been achieved in 9 iterations Writing output data file CsNiF3.save init_run : 2.96s CPU 3.23s WALL ( 1 calls) electrons : 84.52s CPU 85.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.29s CPU 2.41s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 73.15s CPU 74.04s WALL ( 9 calls) sum_band : 9.07s CPU 9.15s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 2.39s CPU 2.43s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.36s WALL ( 285 calls) cegterg : 67.84s CPU 68.32s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.45s WALL ( 135 calls) addusdens : 0.47s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 45.30s CPU 45.69s WALL ( 678 calls) s_psi : 2.81s CPU 2.85s WALL ( 678 calls) g_psi : 0.10s CPU 0.13s WALL ( 528 calls) cdiaghg : 11.34s CPU 11.41s WALL ( 663 calls) cegterg:over : 3.61s CPU 3.63s WALL ( 528 calls) cegterg:upda : 3.14s CPU 3.15s WALL ( 528 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 137 calls) cdiaghg:chol : 0.77s CPU 0.69s WALL ( 663 calls) cdiaghg:inve : 0.48s CPU 0.51s WALL ( 663 calls) cdiaghg:para : 0.95s CPU 0.92s WALL ( 1326 calls) Called by h_psi: h_psi:vloc : 37.15s CPU 37.42s WALL ( 678 calls) h_psi:vnl : 7.92s CPU 8.03s WALL ( 678 calls) add_vuspsi : 4.32s CPU 4.35s WALL ( 678 calls) General routines calbec : 4.77s CPU 4.86s WALL ( 813 calls) fft : 0.07s CPU 0.08s WALL ( 186 calls) fftw : 40.71s CPU 41.23s WALL ( 179712 calls) Parallel routines fft_scatter : 12.31s CPU 12.57s WALL ( 179898 calls) PWSCF : 1m31.83s CPU 1m34.90s WALL This run was terminated on: 17:33:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=