Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:34: 2 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 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 56 56 15 2395 2395 337 Max 57 57 16 2399 2399 340 Sum 4045 4045 1099 172503 172503 24399 bravais-lattice index = 14 lattice parameter (alat) = 13.5512 a.u. unit-cell volume = 1786.3452 (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)= 13.551225 celldm(2)= 1.000000 celldm(3)= 0.828894 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 0.828894 ) 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 1.206427 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 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 ) ( -0.4144471 ) 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 ) ( 0.4144471 ) 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 ) ( -0.4144471 ) 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 ) ( -0.4144471 ) 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 ) ( 0.4144471 ) 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 ) ( 0.4144471 ) 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 ) ( 0.4144471 ) 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 ) ( -0.4144471 ) 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 ) ( 0.4144471 ) 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 ) ( 0.4144471 ) 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 ) ( -0.4144471 ) 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 ) ( -0.4144471 ) 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 0.3016067), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6032133), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3016067), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.6032133), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3016067), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6032133), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3016067), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6032133), 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: 172503 G-vectors FFT dimensions: ( 80, 80, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 596, 96) NL pseudopotentials 1.80 Mb ( 298, 396) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2396) G-vector shells 0.01 Mb ( 1160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 596, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.16 Mb ( 396, 2, 96) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.92308, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 115.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.5 secs total energy = -488.13870939 Ry Harris-Foulkes estimate = -488.53027638 Ry estimated scf accuracy < 0.51823271 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 6.7 total cpu time spent up to now is 32.0 secs total energy = -487.63934679 Ry Harris-Foulkes estimate = -489.05992900 Ry estimated scf accuracy < 5.24538479 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-04, avg # of iterations = 4.3 total cpu time spent up to now is 41.2 secs total energy = -488.40200089 Ry Harris-Foulkes estimate = -488.43012979 Ry estimated scf accuracy < 0.10956253 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 3.3 total cpu time spent up to now is 48.2 secs total energy = -488.41814004 Ry Harris-Foulkes estimate = -488.41882530 Ry estimated scf accuracy < 0.00405627 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 7.4 total cpu time spent up to now is 58.8 secs total energy = -488.41889863 Ry Harris-Foulkes estimate = -488.41893583 Ry estimated scf accuracy < 0.00019866 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 3.0 total cpu time spent up to now is 67.0 secs total energy = -488.41894495 Ry Harris-Foulkes estimate = -488.41898090 Ry estimated scf accuracy < 0.00006999 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-08, avg # of iterations = 2.6 total cpu time spent up to now is 74.6 secs total energy = -488.41896310 Ry Harris-Foulkes estimate = -488.41896393 Ry estimated scf accuracy < 0.00000239 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 4.0 total cpu time spent up to now is 84.4 secs total energy = -488.41896451 Ry Harris-Foulkes estimate = -488.41896451 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.7 total cpu time spent up to now is 92.2 secs total energy = -488.41896453 Ry Harris-Foulkes estimate = -488.41896453 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 100.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21577 PWs) bands (ev): -14.4943 -14.4943 -14.4525 -14.4525 -10.6427 -10.6427 -10.0340 -10.0340 -9.9653 -9.9653 -9.9626 -9.9626 -9.7548 -9.7548 -9.7545 -9.7545 -3.4185 -3.4185 -3.2427 -3.2427 -2.1466 -2.1466 -2.1347 -2.1347 -1.8543 -1.8543 -1.8015 -1.8015 -0.8956 -0.8956 -0.0556 -0.0556 0.1333 0.1333 0.8922 0.8922 0.9513 0.9513 1.0959 1.0959 1.1001 1.1001 1.4007 1.4007 1.4024 1.4024 1.4185 1.4185 1.4190 1.4190 1.8276 1.8276 1.8927 1.8927 2.4411 2.4411 2.6941 2.6941 2.8733 2.8733 2.8879 2.8879 3.0896 3.0896 3.1190 3.1190 3.6275 3.6275 3.6527 3.6527 4.0083 4.0083 4.0363 4.0363 4.1444 4.1444 4.7521 4.7521 4.8169 4.8169 5.2510 5.2510 5.2769 5.2769 8.6633 8.6633 9.8752 9.8752 9.8957 9.8957 10.1769 10.1769 10.2249 10.2249 10.3420 10.3420 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 0.9986 0.9986 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 0.3016 ( 21614 PWs) bands (ev): -14.4862 -14.4862 -14.4566 -14.4566 -10.5676 -10.5676 -10.1398 -10.1398 -9.9337 -9.9337 -9.9315 -9.9315 -9.7847 -9.7847 -9.7842 -9.7842 -3.3986 -3.3986 -3.2831 -3.2831 -2.1381 -2.1381 -2.0672 -2.0672 -1.9294 -1.9294 -1.9136 -1.9136 -0.6519 -0.6519 -0.3472 -0.3472 0.5853 0.5853 0.9194 0.9194 0.9843 0.9843 1.0879 1.0879 1.0974 1.0974 1.1643 1.1643 1.2000 1.2000 1.4322 1.4322 1.4477 1.4477 2.0830 2.0830 2.1490 2.1490 2.2010 2.2010 2.5280 2.5280 2.8077 2.8077 2.9126 2.9126 2.9871 2.9871 3.4269 3.4269 3.7005 3.7005 3.7619 3.7619 3.9676 3.9676 3.9718 3.9718 4.0841 4.0841 4.8292 4.8292 4.8662 4.8662 5.1396 5.1396 5.1599 5.1599 9.3273 9.3273 9.3422 9.3422 9.6636 9.6636 9.6744 9.6744 10.2194 10.2195 10.2514 10.2514 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 0.9965 0.9965 0.9491 0.9491 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 0.0000-0.6032 ( 21608 PWs) bands (ev): -14.4694 -14.4694 -14.4694 -14.4694 -10.3689 -10.3689 -10.3689 -10.3689 -9.8584 -9.8584 -9.8584 -9.8584 -9.8572 -9.8572 -9.8572 -9.8572 -3.3518 -3.3518 -3.3518 -3.3518 -2.0665 -2.0665 -2.0665 -2.0665 -2.0100 -2.0100 -2.0100 -2.0100 -0.3864 -0.3864 -0.3864 -0.3864 0.9715 0.9715 0.9715 0.9715 1.0475 1.0475 1.0475 1.0475 1.1534 1.1534 1.1534 1.1534 1.2425 1.2425 1.2425 1.2425 1.2488 1.2488 1.2488 1.2488 2.6513 2.6513 2.6513 2.6513 2.7218 2.7218 2.7218 2.7218 2.7516 2.7516 2.7516 2.7516 3.7546 3.7546 3.7546 3.7546 3.8461 3.8461 3.8461 3.8461 3.9429 3.9429 3.9429 3.9429 4.9626 4.9626 4.9626 4.9626 4.9649 4.9649 4.9649 4.9649 9.6880 9.6880 9.6880 9.6880 9.8187 9.8187 9.8187 9.8187 9.8272 9.8272 9.8272 9.8272 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 0.0154 0.0154 0.0154 0.0154 0.0130 0.0130 0.0130 0.0130 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 ( 21547 PWs) bands (ev): -14.4871 -14.4871 -14.4561 -14.4561 -10.6404 -10.6404 -10.0175 -10.0175 -9.9845 -9.9845 -9.9702 -9.9702 -9.7808 -9.7808 -9.7515 -9.7515 -3.3614 -3.3614 -3.2370 -3.2370 -2.0657 -2.0657 -2.0114 -2.0114 -1.8293 -1.8293 -1.8095 -1.8095 -0.7298 -0.7298 -0.1707 -0.1707 0.2517 0.2517 0.7789 0.7789 0.8990 0.8990 1.0768 1.0768 1.1584 1.1584 1.2730 1.2730 1.4239 1.4239 1.4376 1.4376 1.4596 1.4596 1.6518 1.6518 1.8122 1.8122 2.3195 2.3195 2.4349 2.4349 2.7387 2.7387 2.8421 2.8421 2.9874 2.9874 3.1618 3.1618 3.6284 3.6284 3.6575 3.6575 3.9902 3.9902 4.0498 4.0498 4.1518 4.1518 4.7774 4.7774 4.8402 4.8402 5.0897 5.0897 5.2572 5.2572 9.2230 9.2230 9.7699 9.7699 10.3079 10.3079 10.3695 10.3695 10.4769 10.4769 10.6565 10.6565 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 0.9921 0.9921 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 0.3016 ( 21571 PWs) bands (ev): -14.4806 -14.4806 -14.4587 -14.4587 -10.5598 -10.5598 -10.1178 -10.1178 -9.9624 -9.9624 -9.9377 -9.9377 -9.8150 -9.8150 -9.7828 -9.7828 -3.3469 -3.3469 -3.2644 -3.2644 -2.0446 -2.0446 -1.9825 -1.9825 -1.9187 -1.9187 -1.8348 -1.8348 -0.5679 -0.5679 -0.2584 -0.2584 0.5634 0.5634 0.7614 0.7614 0.9198 0.9198 1.0504 1.0504 1.0784 1.0784 1.1151 1.1151 1.1942 1.1942 1.3504 1.3504 1.4619 1.4619 2.0057 2.0057 2.1229 2.1229 2.1396 2.1396 2.4036 2.4036 2.5948 2.5948 2.8115 2.8115 2.8766 2.8766 3.4860 3.4860 3.6997 3.6997 3.7688 3.7688 3.9489 3.9489 3.9892 3.9892 4.0972 4.0972 4.7877 4.7877 4.8630 4.8630 5.0326 5.0326 5.1403 5.1403 9.5569 9.5569 9.6752 9.6752 10.0236 10.0236 10.1012 10.1012 10.5406 10.5407 10.7472 10.7472 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 0.9998 0.9998 0.9592 0.9592 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6032 ( 21640 PWs) bands (ev): -14.4677 -14.4677 -14.4677 -14.4677 -10.3508 -10.3508 -10.3508 -10.3508 -9.8924 -9.8924 -9.8924 -9.8924 -9.8597 -9.8597 -9.8597 -9.8597 -3.3125 -3.3125 -3.3125 -3.3125 -2.0024 -2.0024 -2.0024 -2.0024 -1.9231 -1.9231 -1.9231 -1.9231 -0.3191 -0.3191 -0.3191 -0.3191 0.7965 0.7965 0.7965 0.7965 0.9911 0.9911 0.9911 0.9911 1.1629 1.1629 1.1629 1.1629 1.2393 1.2393 1.2393 1.2393 1.2533 1.2533 1.2533 1.2533 2.4956 2.4956 2.4956 2.4956 2.6033 2.6033 2.6033 2.6033 2.6818 2.6818 2.6818 2.6818 3.7783 3.7783 3.7783 3.7783 3.8420 3.8420 3.8420 3.8420 3.9560 3.9560 3.9560 3.9560 4.8777 4.8777 4.8777 4.8777 4.9598 4.9598 4.9598 4.9598 9.9093 9.9093 9.9093 9.9093 10.1626 10.1626 10.1626 10.1626 10.2027 10.2027 10.2027 10.2027 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 0.8893 0.8893 0.8893 0.8893 0.0188 0.0188 0.0188 0.0188 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 ( 21534 PWs) bands (ev): -14.4765 -14.4765 -14.4632 -14.4632 -10.6380 -10.6380 -10.0305 -10.0305 -9.9765 -9.9765 -9.9654 -9.9654 -9.8170 -9.8170 -9.7485 -9.7485 -3.2882 -3.2882 -3.2477 -3.2477 -1.9620 -1.9620 -1.8639 -1.8639 -1.8204 -1.8204 -1.8204 -1.8204 -0.5392 -0.5392 -0.2809 -0.2809 0.4730 0.4730 0.5288 0.5288 0.8699 0.8699 1.0585 1.0585 1.1639 1.1639 1.2454 1.2454 1.3771 1.3771 1.4395 1.4395 1.4831 1.4831 1.4918 1.4918 1.7349 1.7349 2.1018 2.1018 2.2304 2.2304 2.6847 2.6847 2.8225 2.8225 2.8782 2.8782 3.1805 3.1805 3.6291 3.6291 3.6616 3.6616 3.9688 3.9688 4.0590 4.0590 4.1618 4.1618 4.8013 4.8013 4.8626 4.8626 4.9365 4.9365 5.2526 5.2526 9.6233 9.6233 10.1748 10.1748 10.3540 10.3540 10.3868 10.3868 10.8937 10.8937 10.9340 10.9340 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 0.9995 0.9995 0.9605 0.9605 0.0962 0.0962 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 0.3016 ( 21602 PWs) bands (ev): -14.4727 -14.4727 -14.4633 -14.4633 -10.5511 -10.5511 -10.0929 -10.0929 -9.9878 -9.9878 -9.9426 -9.9426 -9.8533 -9.8533 -9.7813 -9.7813 -3.2854 -3.2854 -3.2558 -3.2558 -1.9642 -1.9642 -1.8997 -1.8997 -1.8223 -1.8223 -1.8072 -1.8072 -0.4643 -0.4643 -0.1488 -0.1488 0.5300 0.5300 0.5689 0.5689 0.8818 0.8818 1.0069 1.0069 1.0405 1.0405 1.0732 1.0732 1.1941 1.1941 1.2359 1.2359 1.4879 1.4879 1.8306 1.8306 2.0852 2.0852 2.1669 2.1669 2.3025 2.3025 2.3760 2.3760 2.7536 2.7536 2.7709 2.7709 3.5247 3.5247 3.6984 3.6984 3.7756 3.7756 3.9320 3.9320 3.9991 3.9991 4.1106 4.1106 4.7406 4.7406 4.8702 4.8702 4.9344 4.9344 5.1325 5.1325 9.8871 9.8871 9.9849 9.9849 10.5614 10.5614 10.6624 10.6624 10.8767 10.8767 11.1267 11.1267 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 0.9327 0.9327 0.1101 0.1101 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 = 0.0000-0.5774-0.6032 ( 21572 PWs) bands (ev): -14.4661 -14.4661 -14.4661 -14.4661 -10.3297 -10.3297 -10.3297 -10.3297 -9.9299 -9.9299 -9.9298 -9.9298 -9.8616 -9.8616 -9.8616 -9.8616 -3.2732 -3.2732 -3.2732 -3.2732 -1.9458 -1.9458 -1.9458 -1.9458 -1.8142 -1.8142 -1.8142 -1.8142 -0.2476 -0.2476 -0.2476 -0.2476 0.6304 0.6304 0.6304 0.6304 0.9624 0.9624 0.9624 0.9624 1.0993 1.0993 1.0994 1.0994 1.2505 1.2505 1.2505 1.2505 1.2636 1.2636 1.2636 1.2636 2.3218 2.3218 2.3218 2.3218 2.4801 2.4801 2.4801 2.4801 2.6508 2.6508 2.6508 2.6508 3.7891 3.7891 3.7891 3.7891 3.8468 3.8468 3.8468 3.8468 3.9709 3.9709 3.9709 3.9709 4.7960 4.7960 4.7960 4.7960 4.9557 4.9557 4.9557 4.9557 10.1836 10.1836 10.1836 10.1836 10.6468 10.6468 10.6468 10.6468 10.7936 10.7937 10.7937 10.7937 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 0.9997 0.9997 0.9997 0.9997 0.0253 0.0253 0.0253 0.0253 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 ( 21559 PWs) bands (ev): -14.4767 -14.4767 -14.4630 -14.4630 -10.6377 -10.6377 -10.0108 -10.0108 -10.0027 -10.0027 -9.9687 -9.9687 -9.7932 -9.7932 -9.7626 -9.7626 -3.2931 -3.2931 -3.2422 -3.2422 -1.9637 -1.9637 -1.8709 -1.8709 -1.8327 -1.8327 -1.8015 -1.8015 -0.5350 -0.5350 -0.2858 -0.2858 0.4296 0.4296 0.6498 0.6498 0.7407 0.7407 1.0970 1.0970 1.1654 1.1654 1.2307 1.2307 1.4042 1.4042 1.4545 1.4545 1.4755 1.4755 1.5240 1.5240 1.6767 1.6767 2.1961 2.1961 2.2664 2.2664 2.5546 2.5546 2.8117 2.8117 2.8827 2.8827 3.1888 3.1888 3.6292 3.6292 3.6619 3.6619 3.9914 3.9914 4.0490 4.0490 4.1545 4.1545 4.8013 4.8013 4.8621 4.8621 5.0183 5.0183 5.1686 5.1686 9.5123 9.5123 10.0613 10.0613 10.7904 10.7904 10.9282 10.9282 10.9552 10.9552 10.9977 10.9977 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 0.9995 0.9995 0.9618 0.9618 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 0.0000 0.0000 k = 0.2500 0.4330 0.3016 ( 21574 PWs) bands (ev): -14.4728 -14.4728 -14.4631 -14.4631 -10.5506 -10.5506 -10.0887 -10.0887 -9.9874 -9.9874 -9.9625 -9.9625 -9.8256 -9.8256 -9.7942 -9.7942 -3.2875 -3.2875 -3.2527 -3.2527 -1.9508 -1.9508 -1.8881 -1.8881 -1.8575 -1.8575 -1.8049 -1.8049 -0.4554 -0.4554 -0.1520 -0.1520 0.5571 0.5571 0.6075 0.6075 0.7620 0.7620 0.9732 0.9732 1.0423 1.0423 1.1176 1.1176 1.1832 1.1832 1.3282 1.3282 1.4522 1.4522 1.8926 1.8926 2.0320 2.0320 2.1462 2.1462 2.3011 2.3011 2.4708 2.4708 2.6586 2.6586 2.7655 2.7655 3.5306 3.5306 3.6989 3.6989 3.7748 3.7748 3.9497 3.9497 3.9916 3.9916 4.1031 4.1031 4.7621 4.7621 4.8273 4.8273 4.9981 4.9981 5.0859 5.0859 9.8745 9.8745 10.0793 10.0793 10.3928 10.3928 10.8157 10.8157 10.9761 10.9761 11.1183 11.1183 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 0.9969 0.9969 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 = 0.2500 0.4330-0.6032 ( 21602 PWs) bands (ev): -14.4661 -14.4661 -14.4661 -14.4661 -10.3291 -10.3291 -10.3286 -10.3286 -9.9362 -9.9362 -9.9358 -9.9358 -9.8567 -9.8567 -9.8556 -9.8556 -3.2772 -3.2772 -3.2677 -3.2677 -1.9400 -1.9400 -1.9167 -1.9167 -1.8378 -1.8378 -1.8361 -1.8361 -0.2459 -0.2459 -0.2421 -0.2421 0.6619 0.6619 0.6750 0.6750 0.8474 0.8474 0.8966 0.8966 1.1597 1.1597 1.1715 1.1715 1.2354 1.2354 1.2461 1.2461 1.2620 1.2620 1.2701 1.2701 2.3478 2.3478 2.3724 2.3724 2.5055 2.5055 2.5160 2.5160 2.5585 2.5585 2.5777 2.5777 3.7946 3.7946 3.8105 3.8105 3.8259 3.8259 3.8560 3.8560 3.9503 3.9503 3.9783 3.9783 4.8315 4.8315 4.8357 4.8357 4.9145 4.9145 4.9229 4.9229 10.1598 10.1598 10.1778 10.1778 10.6586 10.6586 10.6700 10.6700 10.7892 10.7892 10.7960 10.7961 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 0.9958 0.9958 0.9943 0.9943 0.3480 0.3480 0.2240 0.2240 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 4.9060 ev ! total energy = -488.41896453 Ry Harris-Foulkes estimate = -488.41896453 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -189.13331260 Ry hartree contribution = 145.39866101 Ry xc contribution = -161.16361277 Ry ewald contribution = -283.51998245 Ry smearing contrib. (-TS) = -0.00071772 Ry convergence has been achieved in 10 iterations Writing output data file CsNiCl3.save init_run : 2.89s CPU 3.03s WALL ( 1 calls) electrons : 94.00s CPU 94.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 2.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 80.17s CPU 80.85s WALL ( 11 calls) sum_band : 10.63s CPU 10.74s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 3.33s CPU 3.36s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 276 calls) cegterg : 74.53s CPU 75.14s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.28s WALL ( 132 calls) addusdens : 0.74s CPU 0.75s WALL ( 11 calls) Called by *egterg: h_psi : 48.62s CPU 49.21s WALL ( 673 calls) s_psi : 3.73s CPU 3.68s WALL ( 673 calls) g_psi : 0.11s CPU 0.09s WALL ( 529 calls) cdiaghg : 15.19s CPU 15.27s WALL ( 649 calls) cegterg:over : 3.32s CPU 3.37s WALL ( 529 calls) cegterg:upda : 2.81s CPU 2.76s WALL ( 529 calls) cegterg:last : 0.90s CPU 0.89s WALL ( 132 calls) cdiaghg:chol : 0.74s CPU 0.67s WALL ( 649 calls) cdiaghg:inve : 0.40s CPU 0.46s WALL ( 649 calls) cdiaghg:para : 0.94s CPU 1.00s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 38.74s CPU 39.30s WALL ( 673 calls) h_psi:vnl : 9.66s CPU 9.75s WALL ( 673 calls) add_vuspsi : 5.34s CPU 5.33s WALL ( 673 calls) General routines calbec : 5.84s CPU 5.91s WALL ( 805 calls) fft : 0.13s CPU 0.12s WALL ( 211 calls) fftw : 43.78s CPU 44.44s WALL ( 171080 calls) Parallel routines fft_scatter : 26.11s CPU 26.43s WALL ( 171291 calls) PWSCF : 1m43.37s CPU 1m46.45s WALL This run was terminated on: 6:35:49 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=