Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:32: 3 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 3188 3188 455 Max 87 87 24 3191 3191 458 Sum 3067 3067 847 114843 114843 16451 bravais-lattice index = 14 lattice parameter (alat) = 11.7843 a.u. unit-cell volume = 1187.4782 (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)= 11.784331 celldm(2)= 1.000000 celldm(3)= 0.837877 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 0.837877 ) 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 1.193493 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 ) ( 0.4189384 ) 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 0.2386986), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4773971), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2386986), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4773971), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2386986), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4773971), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2386986), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4773971), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2386986), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4773971), 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: 114843 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 ( 3191) G-vector shells 0.01 Mb ( 1326) 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 4.8 secs per-process dynamical memory: 100.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 13.9 secs total energy = -570.85552110 Ry Harris-Foulkes estimate = -572.21005676 Ry estimated scf accuracy < 1.72073935 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 5.7 total cpu time spent up to now is 26.3 secs total energy = -564.90326907 Ry Harris-Foulkes estimate = -574.98422768 Ry estimated scf accuracy < 70.60772423 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.9 total cpu time spent up to now is 36.6 secs total energy = -571.61568219 Ry Harris-Foulkes estimate = -572.22009357 Ry estimated scf accuracy < 2.83984017 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 2.0 total cpu time spent up to now is 43.5 secs total energy = -571.89154006 Ry Harris-Foulkes estimate = -571.91030193 Ry estimated scf accuracy < 0.09712745 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.1 total cpu time spent up to now is 51.0 secs total energy = -571.88848440 Ry Harris-Foulkes estimate = -571.90100099 Ry estimated scf accuracy < 0.06723890 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-05, avg # of iterations = 1.1 total cpu time spent up to now is 57.3 secs total energy = -571.89102271 Ry Harris-Foulkes estimate = -571.89224371 Ry estimated scf accuracy < 0.01379745 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.5 total cpu time spent up to now is 64.5 secs total energy = -571.89084293 Ry Harris-Foulkes estimate = -571.89150220 Ry estimated scf accuracy < 0.00523596 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-06, avg # of iterations = 3.6 total cpu time spent up to now is 71.7 secs total energy = -571.89082267 Ry Harris-Foulkes estimate = -571.89111203 Ry estimated scf accuracy < 0.00113363 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.2 total cpu time spent up to now is 80.4 secs total energy = -571.89105148 Ry Harris-Foulkes estimate = -571.89105210 Ry estimated scf accuracy < 0.00000870 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 4.3 total cpu time spent up to now is 92.8 secs total energy = -571.89106228 Ry Harris-Foulkes estimate = -571.89106424 Ry estimated scf accuracy < 0.00000585 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.5 secs total energy = -571.89106325 Ry Harris-Foulkes estimate = -571.89106330 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 2.4 total cpu time spent up to now is 107.4 secs total energy = -571.89106329 Ry Harris-Foulkes estimate = -571.89106330 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 3.1 total cpu time spent up to now is 115.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14393 PWs) bands (ev): -19.4353 -19.4353 -19.1502 -19.1502 -18.7098 -18.7098 -18.6963 -18.6963 -18.6565 -18.6565 -18.6448 -18.6448 -12.5051 -12.5051 -12.3695 -12.3695 -3.9303 -3.9303 -3.5726 -3.5726 -3.4781 -3.4781 -3.0841 -3.0841 -2.4389 -2.4389 -1.4300 -1.4300 -1.2380 -1.2380 -0.5171 -0.5171 -0.3873 -0.3873 -0.3754 -0.3754 -0.2478 -0.2478 -0.2446 -0.2446 -0.1034 -0.1034 -0.0906 -0.0906 0.3018 0.3018 0.3194 0.3194 0.4951 0.4951 0.7609 0.7609 1.0866 1.0866 1.5607 1.5607 2.8736 2.8736 3.2917 3.2917 3.9151 3.9151 4.2166 4.2166 4.4760 4.4760 5.0155 5.0155 5.0816 5.0816 5.2396 5.2396 5.3726 5.3726 5.6253 5.6253 6.0179 6.0179 6.0540 6.0540 6.4740 6.4740 6.5836 6.5836 8.5296 8.5296 9.9038 9.9038 11.9961 11.9961 12.2168 12.2168 12.2472 12.2472 13.2247 13.2247 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 0.0000 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 0.2387 ( 14314 PWs) bands (ev): -19.4086 -19.4086 -19.1780 -19.1780 -18.7047 -18.7047 -18.6913 -18.6913 -18.6615 -18.6615 -18.6497 -18.6497 -12.4907 -12.4907 -12.3810 -12.3810 -3.8971 -3.8971 -3.6077 -3.6077 -3.4413 -3.4413 -3.1225 -3.1225 -2.3571 -2.3571 -1.5145 -1.5145 -1.2227 -1.2227 -0.6081 -0.6081 -0.5308 -0.5308 -0.5213 -0.5213 -0.3796 -0.3796 -0.3796 -0.3796 0.1073 0.1073 0.1223 0.1223 0.4001 0.4001 0.4166 0.4166 0.5643 0.5643 0.7911 0.7911 1.0546 1.0546 1.4119 1.4119 2.9466 2.9466 3.3735 3.3735 3.7703 3.7703 4.2935 4.2935 4.3712 4.3712 5.0811 5.0811 5.1494 5.1494 5.2246 5.2246 5.3515 5.3515 5.4964 5.4964 6.0799 6.0799 6.0800 6.0800 6.4297 6.4297 6.5384 6.5384 8.9645 8.9645 10.3268 10.3268 12.1253 12.1254 12.1718 12.1718 12.2901 12.2901 13.2592 13.2592 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 0.0000 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 0.4774 ( 14362 PWs) bands (ev): -19.3383 -19.3383 -19.2502 -19.2502 -18.6912 -18.6912 -18.6783 -18.6783 -18.6747 -18.6747 -18.6624 -18.6624 -12.4545 -12.4545 -12.4125 -12.4125 -3.8093 -3.8093 -3.6987 -3.6987 -3.3441 -3.3441 -3.2222 -3.2222 -2.1295 -2.1295 -1.8089 -1.8089 -1.0586 -1.0586 -0.8217 -0.8217 -0.6260 -0.6260 -0.6194 -0.6194 -0.5636 -0.5636 -0.5602 -0.5602 0.3641 0.3641 0.3815 0.3815 0.4720 0.4720 0.4893 0.4893 0.7673 0.7673 0.8711 0.8711 0.9715 0.9715 1.0837 1.0837 3.1566 3.1566 3.4627 3.4627 3.6061 3.6061 3.9435 3.9435 4.7307 4.7307 5.1399 5.1399 5.1481 5.1481 5.1897 5.1897 5.2535 5.2535 5.3264 5.3264 6.1733 6.1733 6.2369 6.2369 6.3129 6.3129 6.4118 6.4118 10.0678 10.0678 10.9639 10.9639 12.1691 12.1691 12.2473 12.2473 12.5506 12.5506 12.6839 12.6839 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 0.9711 0.9711 0.2399 0.2399 0.0012 0.0012 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 0.2309-0.0000 ( 14315 PWs) bands (ev): -19.3810 -19.3810 -19.1247 -19.1247 -18.7724 -18.7724 -18.7048 -18.7048 -18.6858 -18.6858 -18.6492 -18.6492 -12.4483 -12.4483 -12.3493 -12.3493 -3.9343 -3.9343 -3.8314 -3.8314 -3.4716 -3.4716 -3.2356 -3.2356 -2.3320 -2.3320 -1.3992 -1.3992 -0.9281 -0.9281 -0.6887 -0.6887 -0.5396 -0.5396 -0.3905 -0.3905 -0.2380 -0.2380 -0.1021 -0.1021 -0.0391 -0.0391 -0.0046 -0.0046 0.2186 0.2186 0.2947 0.2947 0.6521 0.6521 0.7509 0.7509 0.9955 0.9955 1.4323 1.4323 3.1407 3.1407 3.4939 3.4939 3.6387 3.6387 4.2074 4.2074 4.4617 4.4617 5.0200 5.0200 5.0856 5.0856 5.2491 5.2491 5.3697 5.3697 5.6259 5.6259 6.0332 6.0332 6.0867 6.0867 6.4282 6.4282 6.5461 6.5461 8.8488 8.8488 10.0780 10.0780 11.4191 11.4191 12.2212 12.2212 12.3804 12.3804 13.1821 13.1821 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 0.0000 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 0.2309 0.2387 ( 14326 PWs) bands (ev): -19.3560 -19.3560 -19.1483 -19.1483 -18.7653 -18.7653 -18.7015 -18.7015 -18.6933 -18.6933 -18.6544 -18.6544 -12.4372 -12.4372 -12.3571 -12.3571 -3.9205 -3.9205 -3.8365 -3.8365 -3.4504 -3.4504 -3.2592 -3.2592 -2.2665 -2.2665 -1.5487 -1.5487 -0.8633 -0.8633 -0.7158 -0.7158 -0.5595 -0.5595 -0.5254 -0.5254 -0.3772 -0.3772 -0.2075 -0.2075 0.0921 0.0921 0.1087 0.1087 0.3230 0.3230 0.3970 0.3970 0.6873 0.6873 0.7769 0.7769 0.9603 0.9603 1.3037 1.3037 3.1793 3.1793 3.4997 3.4997 3.6396 3.6396 4.1574 4.1574 4.5169 4.5169 5.0628 5.0628 5.1311 5.1311 5.2300 5.2300 5.3381 5.3381 5.5079 5.5079 6.0855 6.0855 6.1079 6.1079 6.3943 6.3943 6.5036 6.5036 9.2416 9.2416 10.5177 10.5177 11.6738 11.6738 12.1382 12.1382 12.3110 12.3110 12.7518 12.7518 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 0.9998 0.9998 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 0.2309 0.4774 ( 14374 PWs) bands (ev): -19.2909 -19.2909 -19.2113 -19.2113 -18.7458 -18.7458 -18.7198 -18.7198 -18.6845 -18.6845 -18.6678 -18.6678 -12.4099 -12.4099 -12.3793 -12.3793 -3.8878 -3.8878 -3.8552 -3.8552 -3.3932 -3.3932 -3.3200 -3.3200 -2.0884 -2.0884 -1.8305 -1.8305 -0.7561 -0.7561 -0.6899 -0.6899 -0.6187 -0.6187 -0.6128 -0.6128 -0.5581 -0.5581 -0.4683 -0.4683 0.3139 0.3139 0.3284 0.3284 0.4117 0.4117 0.4476 0.4476 0.7704 0.7704 0.8681 0.8681 0.8732 0.8732 1.0523 1.0523 3.2835 3.2835 3.4167 3.4167 3.7479 3.7479 3.9565 3.9565 4.7860 4.7860 5.1094 5.1094 5.1366 5.1366 5.2026 5.2026 5.2353 5.2353 5.3202 5.3202 6.1800 6.1800 6.2193 6.2193 6.3053 6.3053 6.3877 6.3877 10.2342 10.2342 11.1625 11.1625 12.1181 12.1181 12.1618 12.1618 12.2472 12.2472 12.5595 12.5595 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 0.9538 0.9538 0.5337 0.5337 0.0021 0.0021 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 0.4619-0.0000 ( 14365 PWs) bands (ev): -19.2434 -19.2434 -19.0943 -19.0943 -18.9050 -18.9050 -18.7611 -18.7611 -18.7057 -18.7057 -18.6483 -18.6483 -12.3504 -12.3504 -12.3208 -12.3208 -4.2703 -4.2703 -3.9332 -3.9332 -3.4389 -3.4389 -3.2892 -3.2892 -2.0385 -2.0385 -1.6720 -1.6720 -1.0717 -1.0717 -0.5790 -0.5790 -0.4050 -0.4050 -0.3314 -0.3314 -0.2266 -0.2266 -0.1464 -0.1464 -0.0340 -0.0340 0.0697 0.0697 0.3267 0.3267 0.5134 0.5134 0.5861 0.5861 0.8408 0.8408 0.9596 0.9596 1.2095 1.2095 2.9772 2.9772 3.6624 3.6624 3.8674 3.8674 4.3091 4.3091 4.4590 4.4590 5.0245 5.0245 5.0904 5.0904 5.1962 5.1962 5.2977 5.2977 5.6247 5.6247 6.0426 6.0426 6.1469 6.1469 6.2455 6.2455 6.5612 6.5612 9.4931 9.4931 10.2668 10.2668 10.8411 10.8411 12.2092 12.2092 12.7819 12.7819 13.1056 13.1056 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 0.9958 0.9958 0.1432 0.1432 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 0.4619 0.2387 ( 14363 PWs) bands (ev): -19.2235 -19.2235 -19.1016 -19.1016 -18.8983 -18.8983 -18.7813 -18.7813 -18.7003 -18.7003 -18.6538 -18.6538 -12.3458 -12.3458 -12.3219 -12.3219 -4.2384 -4.2384 -3.9661 -3.9661 -3.4264 -3.4264 -3.3053 -3.3053 -2.0285 -2.0285 -1.7499 -1.7499 -1.0135 -1.0135 -0.5348 -0.5348 -0.5074 -0.5074 -0.3691 -0.3691 -0.3009 -0.3009 0.0048 0.0048 0.0355 0.0355 0.1512 0.1512 0.1692 0.1692 0.4975 0.4975 0.6247 0.6247 0.8143 0.8143 0.9620 0.9620 1.1452 1.1452 3.0519 3.0519 3.6269 3.6269 3.8763 3.8763 4.2573 4.2573 4.5811 4.5811 5.0430 5.0430 5.1164 5.1164 5.1795 5.1795 5.2759 5.2759 5.5247 5.5247 6.0908 6.0908 6.1456 6.1456 6.2313 6.2313 6.5140 6.5140 9.8529 9.8529 10.7096 10.7096 11.0844 11.0844 12.1208 12.1208 12.2752 12.2752 12.5848 12.5848 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 0.9999 0.9999 0.9962 0.9962 0.3214 0.3214 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 0.4619 0.4774 ( 14353 PWs) bands (ev): -19.1758 -19.1758 -19.1285 -19.1285 -18.8736 -18.8736 -18.8285 -18.8285 -18.6859 -18.6859 -18.6681 -18.6681 -12.3356 -12.3356 -12.3264 -12.3264 -4.1552 -4.1552 -4.0514 -4.0514 -3.3913 -3.3913 -3.3451 -3.3451 -1.9985 -1.9985 -1.9002 -1.9002 -0.7473 -0.7473 -0.6158 -0.6158 -0.5504 -0.5504 -0.3982 -0.3982 -0.3070 -0.3070 -0.2649 -0.2649 0.1842 0.1842 0.2212 0.2212 0.2649 0.2649 0.3706 0.3706 0.6942 0.6942 0.7540 0.7540 0.9926 0.9926 1.0509 1.0509 3.2459 3.2459 3.4740 3.4740 3.9602 3.9602 4.1121 4.1121 4.8676 4.8676 5.0676 5.0676 5.1265 5.1265 5.1714 5.1714 5.2182 5.2182 5.3151 5.3151 6.1538 6.1538 6.1844 6.1844 6.2342 6.2342 6.3887 6.3887 10.6670 10.6670 11.3183 11.3183 11.8413 11.8413 12.0623 12.0623 12.1403 12.1403 12.2336 12.2336 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 0.9930 0.9930 0.9372 0.9372 0.2775 0.2775 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 = 0.2000 0.3464-0.0000 ( 14319 PWs) bands (ev): -19.2820 -19.2820 -19.0880 -19.0880 -18.8863 -18.8863 -18.7464 -18.7464 -18.6916 -18.6916 -18.6560 -18.6560 -12.3716 -12.3716 -12.3239 -12.3239 -4.2215 -4.2215 -3.8696 -3.8696 -3.5380 -3.5380 -3.2192 -3.2192 -2.1322 -2.1322 -1.5607 -1.5607 -1.0489 -1.0489 -0.5503 -0.5503 -0.4778 -0.4778 -0.3606 -0.3606 -0.2535 -0.2535 -0.1334 -0.1334 0.0109 0.0109 0.1339 0.1339 0.2456 0.2456 0.3296 0.3296 0.6638 0.6638 0.8558 0.8558 0.9652 0.9652 1.2289 1.2289 3.1342 3.1342 3.5278 3.5278 3.8622 3.8622 4.2137 4.2137 4.4707 4.4707 5.0243 5.0243 5.0901 5.0901 5.2192 5.2192 5.3268 5.3268 5.6261 5.6261 6.0519 6.0519 6.1245 6.1245 6.3473 6.3473 6.4845 6.4845 9.3457 9.3457 10.2435 10.2435 10.9849 10.9849 12.2100 12.2100 12.6649 12.6649 12.7942 12.7942 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 0.9992 0.9992 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 = 0.2000 0.3464 0.2387 ( 14338 PWs) bands (ev): -19.2604 -19.2604 -19.1027 -19.1027 -18.8757 -18.8757 -18.7620 -18.7620 -18.6904 -18.6904 -18.6600 -18.6600 -12.3653 -12.3653 -12.3267 -12.3267 -4.2000 -4.2000 -3.8838 -3.8838 -3.5406 -3.5406 -3.2276 -3.2276 -2.0999 -2.0999 -1.6709 -1.6709 -0.9875 -0.9875 -0.5147 -0.5147 -0.4987 -0.4987 -0.4206 -0.4206 -0.3768 -0.3768 -0.0573 -0.0573 0.0640 0.0640 0.0760 0.0760 0.2854 0.2854 0.4069 0.4069 0.6975 0.6975 0.8198 0.8198 0.9616 0.9616 1.1423 1.1423 3.1669 3.1669 3.5258 3.5258 3.8587 3.8587 4.1848 4.1848 4.5852 4.5852 5.0460 5.0460 5.1181 5.1181 5.1993 5.1993 5.2937 5.2937 5.5226 5.5226 6.0886 6.0886 6.1277 6.1277 6.3268 6.3268 6.4535 6.4535 9.6994 9.6994 10.7020 10.7020 11.2517 11.2517 12.1098 12.1098 12.2727 12.2727 12.4075 12.4075 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 0.9999 0.9999 0.9990 0.9990 0.0004 0.0004 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 = 0.2000 0.3464 0.4774 ( 14360 PWs) bands (ev): -19.2063 -19.2063 -19.1455 -19.1455 -18.8455 -18.8455 -18.8018 -18.8018 -18.6837 -18.6837 -18.6699 -18.6699 -12.3506 -12.3506 -12.3358 -12.3358 -4.1593 -4.1593 -3.9136 -3.9136 -3.5431 -3.5431 -3.2415 -3.2415 -2.0176 -2.0176 -1.8692 -1.8692 -0.7504 -0.7504 -0.6000 -0.6000 -0.5564 -0.5564 -0.4258 -0.4258 -0.4086 -0.4086 -0.3385 -0.3385 0.1591 0.1591 0.1669 0.1669 0.3846 0.3846 0.4670 0.4670 0.7285 0.7285 0.7609 0.7609 0.9728 0.9728 1.0234 1.0234 3.2354 3.2354 3.5039 3.5039 3.8639 3.8639 4.1175 4.1175 4.8583 4.8583 5.0854 5.0854 5.1152 5.1152 5.1955 5.1955 5.2085 5.2085 5.3133 5.3133 6.1521 6.1521 6.1637 6.1637 6.2928 6.2928 6.3706 6.3706 10.5412 10.5412 11.4185 11.4185 11.8314 11.8314 12.0037 12.0037 12.1204 12.1204 12.2879 12.2879 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 0.9855 0.9855 0.0052 0.0052 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 = 0.2000 0.5774-0.0000 ( 14326 PWs) bands (ev): -19.1511 -19.1511 -19.0950 -19.0950 -18.9909 -18.9909 -18.7821 -18.7821 -18.6909 -18.6909 -18.6600 -18.6600 -12.3164 -12.3164 -12.3151 -12.3151 -4.4184 -4.4184 -3.8566 -3.8566 -3.5780 -3.5780 -3.1805 -3.1804 -1.8343 -1.8343 -1.7807 -1.7807 -1.2914 -1.2914 -0.5329 -0.5329 -0.3485 -0.3485 -0.3339 -0.3339 -0.2586 -0.2586 -0.1116 -0.1116 -0.0707 -0.0707 0.0805 0.0805 0.4819 0.4819 0.5758 0.5758 0.6254 0.6254 0.7637 0.7637 0.9864 0.9864 1.1173 1.1173 2.8487 2.8487 3.8368 3.8368 3.9450 3.9450 4.3106 4.3106 4.4875 4.4875 5.0265 5.0265 5.0927 5.0927 5.1643 5.1643 5.2591 5.2591 5.6253 5.6253 6.0696 6.0696 6.1381 6.1381 6.2627 6.2627 6.4573 6.4573 9.8139 9.8139 10.1896 10.1896 10.7646 10.7646 12.2023 12.2023 12.8822 12.8822 13.0489 13.0489 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 0.9978 0.9978 0.0452 0.0452 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 = 0.2000 0.5774 0.2387 ( 14353 PWs) bands (ev): -19.1344 -19.1344 -19.0933 -19.0933 -18.9822 -18.9822 -18.8090 -18.8090 -18.6889 -18.6889 -18.6633 -18.6633 -12.3145 -12.3145 -12.3135 -12.3135 -4.3833 -4.3833 -3.8968 -3.8968 -3.5829 -3.5829 -3.1844 -3.1844 -1.8839 -1.8839 -1.8195 -1.8195 -1.1781 -1.1781 -0.4858 -0.4858 -0.4631 -0.4631 -0.3692 -0.3692 -0.2379 -0.2379 -0.0533 -0.0533 -0.0313 -0.0313 0.1150 0.1150 0.3202 0.3202 0.5940 0.5940 0.6446 0.6446 0.7631 0.7631 0.9829 0.9829 1.0786 1.0786 2.9349 2.9349 3.7983 3.7983 3.9118 3.9118 4.2977 4.2977 4.6203 4.6203 5.0381 5.0381 5.1136 5.1136 5.1500 5.1500 5.2410 5.2410 5.5341 5.5341 6.0774 6.0774 6.1254 6.1254 6.2658 6.2658 6.4331 6.4331 10.1871 10.1871 10.5879 10.5879 11.0145 11.0145 12.0825 12.0825 12.3117 12.3117 12.3456 12.3456 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 0.9991 0.9991 0.0362 0.0362 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 = 0.2000 0.5774 0.4774 ( 14360 PWs) bands (ev): -19.1047 -19.1047 -19.0925 -19.0925 -18.9455 -18.9455 -18.8756 -18.8756 -18.6836 -18.6836 -18.6707 -18.6707 -12.3114 -12.3114 -12.3109 -12.3109 -4.3107 -4.3107 -3.9777 -3.9777 -3.5900 -3.5900 -3.1908 -3.1908 -1.9465 -1.9465 -1.9067 -1.9067 -0.8048 -0.8048 -0.5828 -0.5828 -0.5512 -0.5512 -0.3219 -0.3219 -0.2412 -0.2412 -0.1795 -0.1795 -0.0013 -0.0013 0.0205 0.0205 0.3331 0.3331 0.4935 0.4935 0.7391 0.7391 0.7778 0.7778 0.9921 0.9921 1.0223 1.0223 3.1364 3.1364 3.6150 3.6150 3.9094 3.9094 4.2717 4.2717 4.9149 4.9149 5.0636 5.0636 5.1124 5.1124 5.1584 5.1584 5.1944 5.1944 5.3168 5.3168 6.0948 6.0948 6.1067 6.1067 6.2880 6.2880 6.3749 6.3749 10.9476 10.9476 11.2004 11.2004 11.7743 11.7743 12.0173 12.0173 12.0716 12.0716 12.1999 12.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0073 0.0073 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 the Fermi energy is 6.2212 ev ! total energy = -571.89106330 Ry Harris-Foulkes estimate = -571.89106330 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -388.43438704 Ry hartree contribution = 254.76468782 Ry xc contribution = -154.84233588 Ry ewald contribution = -283.37840944 Ry smearing contrib. (-TS) = -0.00061875 Ry convergence has been achieved in 13 iterations Writing output data file CsNiF3.save init_run : 2.91s CPU 3.15s WALL ( 1 calls) electrons : 109.88s CPU 111.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.36s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 93.51s CPU 94.56s WALL ( 13 calls) sum_band : 13.05s CPU 13.14s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 3.35s CPU 3.38s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.49s WALL ( 405 calls) cegterg : 85.80s CPU 86.39s WALL ( 195 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.65s WALL ( 195 calls) addusdens : 0.67s CPU 0.69s WALL ( 13 calls) Called by *egterg: h_psi : 58.24s CPU 58.68s WALL ( 864 calls) s_psi : 3.74s CPU 3.71s WALL ( 864 calls) g_psi : 0.12s CPU 0.16s WALL ( 654 calls) cdiaghg : 12.70s CPU 12.88s WALL ( 849 calls) cegterg:over : 4.22s CPU 4.21s WALL ( 654 calls) cegterg:upda : 3.94s CPU 3.85s WALL ( 654 calls) cegterg:last : 1.44s CPU 1.45s WALL ( 201 calls) cdiaghg:chol : 0.74s CPU 0.77s WALL ( 849 calls) cdiaghg:inve : 0.55s CPU 0.57s WALL ( 849 calls) cdiaghg:para : 0.96s CPU 1.00s WALL ( 1698 calls) Called by h_psi: h_psi:vloc : 47.63s CPU 48.04s WALL ( 864 calls) h_psi:vnl : 10.42s CPU 10.40s WALL ( 864 calls) add_vuspsi : 5.68s CPU 5.66s WALL ( 864 calls) General routines calbec : 6.42s CPU 6.43s WALL ( 1059 calls) fft : 0.10s CPU 0.12s WALL ( 262 calls) fftw : 53.40s CPU 53.88s WALL ( 237048 calls) Parallel routines fft_scatter : 15.68s CPU 16.02s WALL ( 237310 calls) PWSCF : 1m57.15s CPU 2m 0.54s WALL This run was terminated on: 17:34: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=