Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:35 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 9 2 2473 1070 152 Max 18 10 3 2506 1104 193 Sum 1159 661 199 179677 77901 12269 bravais-lattice index = 14 lattice parameter (alat) = 7.1989 a.u. unit-cell volume = 1848.5022 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 7.198911 celldm(2)= 1.000000 celldm(3)= 5.721223 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 5.721223 ) 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 0.174788 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 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 ) ( -2.8606116 ) 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 ) ( 2.8606116 ) 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 ) ( -2.8606116 ) 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 ) ( -2.8606116 ) 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 ) ( 2.8606116 ) 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 ) ( 2.8606116 ) 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 ) ( 2.8606116 ) 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 ) ( -2.8606116 ) 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 ) ( 2.8606116 ) 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 ) ( 2.8606116 ) 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 ) ( -2.8606116 ) 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 ) ( -2.8606116 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0582626), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0582626), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0582626), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0582626), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0582626), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0582626), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0582626), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0582626), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 179677 G-vectors FFT dimensions: ( 45, 45, 240) Smooth grid: 77901 G-vectors FFT dimensions: ( 32, 32, 180) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 256, 76) NL pseudopotentials 0.45 Mb ( 128, 232) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2506) G-vector shells 0.01 Mb ( 1261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 256, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.54 Mb ( 232, 2, 76) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.98041, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 11.9 secs total energy = -405.53047659 Ry Harris-Foulkes estimate = -408.63343214 Ry estimated scf accuracy < 3.84943395 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 6.4 total cpu time spent up to now is 18.3 secs total energy = -404.12583510 Ry Harris-Foulkes estimate = -415.76836012 Ry estimated scf accuracy < 43.83355871 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 6.4 total cpu time spent up to now is 25.6 secs total energy = -406.76269542 Ry Harris-Foulkes estimate = -409.36826887 Ry estimated scf accuracy < 17.93764406 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 4.5 total cpu time spent up to now is 29.9 secs total energy = -407.73338923 Ry Harris-Foulkes estimate = -407.84853050 Ry estimated scf accuracy < 1.71382787 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 5.2 total cpu time spent up to now is 34.6 secs total energy = -408.00358572 Ry Harris-Foulkes estimate = -408.00230794 Ry estimated scf accuracy < 0.29252916 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 6.2 total cpu time spent up to now is 40.1 secs total energy = -408.08340851 Ry Harris-Foulkes estimate = -408.09246075 Ry estimated scf accuracy < 0.10237320 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.2 total cpu time spent up to now is 43.7 secs total energy = -408.12837202 Ry Harris-Foulkes estimate = -408.09652372 Ry estimated scf accuracy < 0.12185406 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.8 total cpu time spent up to now is 49.3 secs total energy = -407.79546006 Ry Harris-Foulkes estimate = -408.29845332 Ry estimated scf accuracy < 3.37086023 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.5 total cpu time spent up to now is 55.2 secs total energy = -408.07246459 Ry Harris-Foulkes estimate = -408.07116741 Ry estimated scf accuracy < 0.00654807 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 8.8 total cpu time spent up to now is 62.3 secs total energy = -408.06469690 Ry Harris-Foulkes estimate = -408.07709314 Ry estimated scf accuracy < 0.07881019 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 5.0 total cpu time spent up to now is 67.3 secs total energy = -408.07244609 Ry Harris-Foulkes estimate = -408.07426871 Ry estimated scf accuracy < 0.02851387 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 1.2 total cpu time spent up to now is 70.6 secs total energy = -408.07125347 Ry Harris-Foulkes estimate = -408.07312016 Ry estimated scf accuracy < 0.01203807 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.2 total cpu time spent up to now is 74.2 secs total energy = -408.07131010 Ry Harris-Foulkes estimate = -408.07177592 Ry estimated scf accuracy < 0.00545773 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 1.5 total cpu time spent up to now is 77.6 secs total energy = -408.07127003 Ry Harris-Foulkes estimate = -408.07145884 Ry estimated scf accuracy < 0.00168790 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 4.9 total cpu time spent up to now is 82.3 secs total energy = -408.07154156 Ry Harris-Foulkes estimate = -408.07160186 Ry estimated scf accuracy < 0.00082730 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.4 total cpu time spent up to now is 85.6 secs total energy = -408.07157885 Ry Harris-Foulkes estimate = -408.07157944 Ry estimated scf accuracy < 0.00004650 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 4.7 total cpu time spent up to now is 90.9 secs total energy = -408.07159908 Ry Harris-Foulkes estimate = -408.07159485 Ry estimated scf accuracy < 0.00007023 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 94.6 secs total energy = -408.07157274 Ry Harris-Foulkes estimate = -408.07161745 Ry estimated scf accuracy < 0.00074318 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 2.1 total cpu time spent up to now is 98.2 secs total energy = -408.07158455 Ry Harris-Foulkes estimate = -408.07159030 Ry estimated scf accuracy < 0.00004309 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-08, avg # of iterations = 4.2 total cpu time spent up to now is 102.5 secs total energy = -408.07158940 Ry Harris-Foulkes estimate = -408.07159332 Ry estimated scf accuracy < 0.00005424 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 105.7 secs total energy = -408.07159054 Ry Harris-Foulkes estimate = -408.07159101 Ry estimated scf accuracy < 0.00000840 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.3 total cpu time spent up to now is 109.6 secs total energy = -408.07159148 Ry Harris-Foulkes estimate = -408.07159100 Ry estimated scf accuracy < 0.00000721 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.0 total cpu time spent up to now is 112.9 secs total energy = -408.07158824 Ry Harris-Foulkes estimate = -408.07159160 Ry estimated scf accuracy < 0.00000950 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 5.0 total cpu time spent up to now is 117.6 secs total energy = -408.07159007 Ry Harris-Foulkes estimate = -408.07159021 Ry estimated scf accuracy < 0.00000163 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 4.1 total cpu time spent up to now is 121.7 secs total energy = -408.07159021 Ry Harris-Foulkes estimate = -408.07159021 Ry estimated scf accuracy < 0.00000077 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 2.4 total cpu time spent up to now is 125.3 secs total energy = -408.07159014 Ry Harris-Foulkes estimate = -408.07159025 Ry estimated scf accuracy < 0.00000076 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.6 total cpu time spent up to now is 129.0 secs total energy = -408.07159015 Ry Harris-Foulkes estimate = -408.07159018 Ry estimated scf accuracy < 0.00000019 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 5.2 total cpu time spent up to now is 133.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9731 PWs) bands (ev): -37.5263 -37.5263 -37.5262 -37.5262 -37.5242 -37.5242 -37.5242 -37.5242 -18.7108 -18.7108 -18.7107 -18.7107 -18.6992 -18.6992 -18.6991 -18.6991 -18.3313 -18.3313 -18.3313 -18.3313 -18.3294 -18.3294 -18.3292 -18.3292 -18.3276 -18.3276 -18.3275 -18.3275 -18.3019 -18.3019 -18.3017 -18.3017 -8.3122 -8.3122 -8.3118 -8.3118 -7.1526 -7.1526 -7.1519 -7.1519 0.4109 0.4109 0.5247 0.5247 1.5374 1.5374 2.0123 2.0123 2.9028 2.9028 3.6517 3.6517 4.0104 4.0104 4.1787 4.1787 4.3307 4.3307 4.3361 4.3361 4.3369 4.3369 4.3396 4.3396 4.8310 4.8310 4.8567 4.8567 4.8633 4.8633 5.8912 5.8912 6.5605 6.5605 7.0437 7.0437 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 0.8211 0.8211 0.7551 0.7551 0.7451 0.7451 0.7043 0.7043 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 0.0583 ( 9779 PWs) bands (ev): -37.5263 -37.5263 -37.5262 -37.5262 -37.5242 -37.5242 -37.5242 -37.5242 -18.7108 -18.7108 -18.7108 -18.7108 -18.6992 -18.6992 -18.6992 -18.6992 -18.3313 -18.3313 -18.3313 -18.3313 -18.3294 -18.3294 -18.3293 -18.3293 -18.3276 -18.3276 -18.3276 -18.3276 -18.3019 -18.3019 -18.3019 -18.3019 -8.3121 -8.3121 -8.3119 -8.3119 -7.1525 -7.1525 -7.1521 -7.1521 0.4356 0.4356 0.4919 0.4919 1.6356 1.6356 1.8617 1.8617 3.1103 3.1103 3.4757 3.4757 4.0219 4.0219 4.0777 4.0777 4.3327 4.3327 4.3355 4.3355 4.3370 4.3370 4.3388 4.3388 4.8584 4.8584 4.8617 4.8617 5.1294 5.1294 5.6114 5.6114 6.7303 6.7303 6.9457 6.9457 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 0.7991 0.7991 0.7637 0.7637 0.7433 0.7433 0.7176 0.7176 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 0.1650-0.0000 ( 9771 PWs) bands (ev): -37.5238 -37.5238 -37.5238 -37.5238 -37.5219 -37.5219 -37.5219 -37.5219 -18.7198 -18.7198 -18.7198 -18.7198 -18.7101 -18.7101 -18.7101 -18.7101 -18.3489 -18.3489 -18.3489 -18.3489 -18.3468 -18.3468 -18.3467 -18.3467 -18.3266 -18.3266 -18.3266 -18.3266 -18.3040 -18.3040 -18.3040 -18.3040 -8.1826 -8.1826 -8.1824 -8.1824 -7.1046 -7.1046 -7.1041 -7.1041 0.6180 0.6180 0.7018 0.7018 1.7885 1.7885 2.1831 2.1831 2.9283 2.9283 3.2261 3.2261 3.3918 3.3918 3.6568 3.6568 4.1736 4.1736 4.2865 4.2865 4.2957 4.2957 4.3285 4.3285 4.4056 4.4056 4.5294 4.5294 4.8551 4.8551 5.7075 5.7075 6.6508 6.6509 6.8156 6.8172 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 0.9916 0.9916 0.9837 0.9837 0.8435 0.8435 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.0583 ( 9738 PWs) bands (ev): -37.5238 -37.5238 -37.5238 -37.5238 -37.5219 -37.5219 -37.5219 -37.5219 -18.7198 -18.7198 -18.7197 -18.7197 -18.7101 -18.7101 -18.7101 -18.7101 -18.3489 -18.3489 -18.3489 -18.3489 -18.3467 -18.3467 -18.3467 -18.3467 -18.3266 -18.3266 -18.3266 -18.3266 -18.3040 -18.3040 -18.3040 -18.3040 -8.1825 -8.1825 -8.1824 -8.1824 -7.1045 -7.1045 -7.1042 -7.1042 0.6369 0.6369 0.6785 0.6785 1.8690 1.8690 2.0576 2.0576 3.0571 3.0571 3.1951 3.1951 3.4285 3.4285 3.5651 3.5651 4.1961 4.1961 4.2708 4.2708 4.2906 4.2906 4.2968 4.2968 4.4067 4.4067 4.4295 4.4295 5.1400 5.1400 5.5265 5.5265 6.6631 6.6631 6.7078 6.7079 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 0.9973 0.9973 0.9887 0.9887 0.9823 0.9823 0.0169 0.0169 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 9726 PWs) bands (ev): -37.5182 -37.5182 -37.5182 -37.5182 -37.5168 -37.5168 -37.5168 -37.5168 -18.7428 -18.7428 -18.7428 -18.7428 -18.7374 -18.7374 -18.7374 -18.7374 -18.3862 -18.3862 -18.3862 -18.3862 -18.3842 -18.3842 -18.3842 -18.3842 -18.3235 -18.3235 -18.3235 -18.3235 -18.3068 -18.3068 -18.3068 -18.3068 -7.8613 -7.8613 -7.8612 -7.8612 -6.9958 -6.9958 -6.9957 -6.9957 1.0793 1.0793 1.1007 1.1007 1.8176 1.8176 1.8202 1.8202 2.4490 2.4490 2.6177 2.6177 2.9030 2.9030 3.0456 3.0456 3.8649 3.8649 3.8690 3.8690 4.1914 4.1914 4.1944 4.1944 4.4074 4.4074 4.8844 4.8844 5.0034 5.0034 5.5901 5.5901 6.1495 6.1495 6.2914 6.2915 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 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 9698 PWs) bands (ev): -37.5181 -37.5181 -37.5181 -37.5181 -37.5168 -37.5168 -37.5168 -37.5168 -18.7428 -18.7428 -18.7428 -18.7428 -18.7373 -18.7373 -18.7373 -18.7373 -18.3862 -18.3862 -18.3862 -18.3862 -18.3842 -18.3842 -18.3842 -18.3842 -18.3234 -18.3234 -18.3234 -18.3234 -18.3068 -18.3068 -18.3068 -18.3068 -7.8613 -7.8613 -7.8612 -7.8612 -6.9958 -6.9958 -6.9957 -6.9957 1.0845 1.0845 1.0952 1.0952 1.8182 1.8182 1.8195 1.8195 2.4827 2.4827 2.5636 2.5636 2.9506 2.9506 3.0184 3.0184 3.8657 3.8657 3.8678 3.8678 4.1922 4.1922 4.1937 4.1937 4.4768 4.4768 4.6662 4.6662 5.2453 5.2453 5.4887 5.4887 6.1835 6.1835 6.2527 6.2528 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 9724 PWs) bands (ev): -37.5136 -37.5136 -37.5135 -37.5135 -37.5128 -37.5128 -37.5128 -37.5128 -18.7639 -18.7639 -18.7638 -18.7638 -18.7623 -18.7623 -18.7622 -18.7622 -18.4131 -18.4131 -18.4131 -18.4131 -18.4123 -18.4123 -18.4122 -18.4122 -18.3190 -18.3190 -18.3190 -18.3190 -18.3092 -18.3092 -18.3092 -18.3092 -7.5640 -7.5640 -7.5640 -7.5640 -6.9077 -6.9077 -6.9076 -6.9076 0.6224 0.6224 0.6257 0.6257 1.8044 1.8044 1.8293 1.8293 2.5579 2.5579 2.5977 2.5977 2.8917 2.8917 2.8966 2.8966 3.5909 3.5909 3.5944 3.5944 4.0981 4.0981 4.1016 4.1016 4.9285 4.9285 5.0805 5.0805 5.3363 5.3363 5.7009 5.7009 5.8825 5.8825 5.9813 5.9813 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 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 0.4949 0.0583 ( 9728 PWs) bands (ev): -37.5136 -37.5136 -37.5135 -37.5135 -37.5128 -37.5128 -37.5128 -37.5128 -18.7639 -18.7639 -18.7638 -18.7638 -18.7623 -18.7623 -18.7623 -18.7623 -18.4131 -18.4131 -18.4131 -18.4131 -18.4123 -18.4123 -18.4122 -18.4122 -18.3190 -18.3190 -18.3190 -18.3190 -18.3092 -18.3092 -18.3092 -18.3092 -7.5640 -7.5640 -7.5640 -7.5640 -6.9077 -6.9077 -6.9076 -6.9076 0.6232 0.6232 0.6249 0.6249 1.8105 1.8105 1.8229 1.8229 2.5678 2.5678 2.5877 2.5877 2.8932 2.8932 2.8956 2.8956 3.5918 3.5918 3.5935 3.5935 4.0990 4.0990 4.1008 4.1008 4.9548 4.9548 5.0247 5.0247 5.4274 5.4274 5.5924 5.5924 5.9360 5.9360 5.9760 5.9760 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 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 = 0.1429 0.2474-0.0000 ( 9724 PWs) bands (ev): -37.5197 -37.5197 -37.5197 -37.5197 -37.5182 -37.5182 -37.5182 -37.5182 -18.7357 -18.7357 -18.7357 -18.7357 -18.7291 -18.7291 -18.7290 -18.7290 -18.3756 -18.3756 -18.3755 -18.3755 -18.3739 -18.3739 -18.3738 -18.3738 -18.3255 -18.3255 -18.3255 -18.3255 -18.3069 -18.3069 -18.3068 -18.3068 -7.9557 -7.9557 -7.9555 -7.9555 -7.0262 -7.0262 -7.0260 -7.0260 0.9695 0.9695 1.0065 1.0065 2.1049 2.1049 2.2024 2.2024 2.4305 2.4305 2.5522 2.5522 3.0369 3.0369 3.2456 3.2456 3.7779 3.7779 3.7790 3.7790 4.1178 4.1178 4.1426 4.1426 4.3442 4.3442 4.8336 4.8336 4.9079 4.9079 5.5415 5.5415 6.4440 6.4441 6.5151 6.5152 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 0.6297 0.6297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0583 ( 9710 PWs) bands (ev): -37.5197 -37.5197 -37.5197 -37.5197 -37.5182 -37.5182 -37.5182 -37.5182 -18.7357 -18.7357 -18.7357 -18.7357 -18.7290 -18.7290 -18.7290 -18.7290 -18.3756 -18.3756 -18.3755 -18.3755 -18.3739 -18.3739 -18.3738 -18.3738 -18.3255 -18.3255 -18.3255 -18.3255 -18.3068 -18.3068 -18.3068 -18.3068 -7.9556 -7.9556 -7.9556 -7.9556 -7.0261 -7.0261 -7.0260 -7.0260 0.9783 0.9783 0.9968 0.9968 2.1323 2.1323 2.1816 2.1816 2.4488 2.4488 2.5061 2.5061 3.1030 3.1030 3.2043 3.2043 3.7783 3.7783 3.7789 3.7789 4.1217 4.1217 4.1335 4.1335 4.4094 4.4094 4.5924 4.5924 5.1860 5.1860 5.4420 5.4420 6.4426 6.4426 6.4725 6.4728 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 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 9744 PWs) bands (ev): -37.5146 -37.5146 -37.5146 -37.5146 -37.5137 -37.5137 -37.5137 -37.5137 -18.7575 -18.7575 -18.7574 -18.7574 -18.7543 -18.7543 -18.7542 -18.7542 -18.4075 -18.4075 -18.4074 -18.4074 -18.4056 -18.4056 -18.4056 -18.4056 -18.3228 -18.3228 -18.3227 -18.3227 -18.3108 -18.3108 -18.3107 -18.3107 -7.6367 -7.6367 -7.6367 -7.6367 -6.9277 -6.9277 -6.9277 -6.9277 1.0114 1.0114 1.0170 1.0170 1.7318 1.7318 1.7443 1.7443 2.7437 2.7437 2.7992 2.7992 2.8244 2.8244 2.8601 2.8601 3.1428 3.1428 3.1533 3.1533 3.8890 3.8890 3.9022 3.9022 4.8629 4.8629 5.0849 5.0849 5.2998 5.2998 5.6932 5.6932 6.0707 6.0707 6.1233 6.1233 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 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 = 0.1429 0.4124 0.0583 ( 9756 PWs) bands (ev): -37.5146 -37.5146 -37.5146 -37.5146 -37.5137 -37.5137 -37.5137 -37.5137 -18.7575 -18.7575 -18.7575 -18.7575 -18.7543 -18.7543 -18.7543 -18.7543 -18.4075 -18.4075 -18.4075 -18.4075 -18.4056 -18.4056 -18.4056 -18.4056 -18.3228 -18.3228 -18.3227 -18.3227 -18.3108 -18.3108 -18.3107 -18.3107 -7.6367 -7.6367 -7.6367 -7.6367 -6.9277 -6.9277 -6.9277 -6.9277 1.0114 1.0114 1.0169 1.0169 1.7349 1.7349 1.7412 1.7412 2.7542 2.7542 2.7794 2.7794 2.8391 2.8391 2.8544 2.8544 3.1449 3.1449 3.1514 3.1514 3.8924 3.8924 3.8990 3.8990 4.8977 4.8977 4.9952 4.9952 5.4254 5.4254 5.6072 5.6072 6.0676 6.0676 6.1065 6.1065 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 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 = 0.1429 0.5774-0.0000 ( 9762 PWs) bands (ev): -37.5122 -37.5122 -37.5122 -37.5122 -37.5117 -37.5117 -37.5117 -37.5117 -18.7678 -18.7678 -18.7678 -18.7678 -18.7660 -18.7660 -18.7660 -18.7660 -18.4213 -18.4213 -18.4213 -18.4213 -18.4191 -18.4191 -18.4191 -18.4191 -18.3202 -18.3202 -18.3202 -18.3202 -18.3133 -18.3133 -18.3133 -18.3133 -7.4781 -7.4781 -7.4781 -7.4781 -6.8836 -6.8836 -6.8835 -6.8835 0.6365 0.6365 0.6428 0.6428 1.9506 1.9506 1.9615 1.9615 2.6383 2.6383 2.6509 2.6509 2.9064 2.9064 2.9240 2.9240 2.9643 2.9643 2.9883 2.9883 3.7938 3.7938 3.7939 3.7939 5.2481 5.2481 5.2689 5.2689 5.5339 5.5339 5.6943 5.6943 5.9428 5.9431 5.9488 5.9488 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 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 = 0.1429 0.5774 0.0583 ( 9749 PWs) bands (ev): -37.5122 -37.5122 -37.5122 -37.5122 -37.5117 -37.5117 -37.5117 -37.5117 -18.7678 -18.7678 -18.7678 -18.7678 -18.7660 -18.7660 -18.7659 -18.7659 -18.4213 -18.4213 -18.4213 -18.4213 -18.4191 -18.4191 -18.4191 -18.4191 -18.3202 -18.3202 -18.3201 -18.3201 -18.3133 -18.3133 -18.3133 -18.3133 -7.4781 -7.4781 -7.4781 -7.4781 -6.8836 -6.8836 -6.8835 -6.8835 0.6367 0.6367 0.6426 0.6426 1.9531 1.9531 1.9590 1.9590 2.6414 2.6414 2.6480 2.6480 2.9082 2.9082 2.9202 2.9202 2.9696 2.9696 2.9848 2.9848 3.7938 3.7938 3.7939 3.7939 5.2578 5.2578 5.2696 5.2696 5.5496 5.5496 5.6243 5.6243 5.9712 5.9713 5.9841 5.9841 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 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 = 0.2857 0.4949-0.0000 ( 9730 PWs) bands (ev): -37.5116 -37.5116 -37.5116 -37.5116 -37.5113 -37.5113 -37.5113 -37.5113 -18.7680 -18.7680 -18.7680 -18.7680 -18.7652 -18.7652 -18.7652 -18.7652 -18.4257 -18.4257 -18.4257 -18.4257 -18.4224 -18.4224 -18.4224 -18.4224 -18.3219 -18.3219 -18.3219 -18.3219 -18.3171 -18.3171 -18.3170 -18.3170 -7.4419 -7.4419 -7.4419 -7.4419 -6.8732 -6.8732 -6.8732 -6.8732 0.9422 0.9422 0.9588 0.9588 1.8935 1.8935 1.9137 1.9137 2.2816 2.2816 2.2859 2.2859 2.9033 2.9033 2.9109 2.9109 2.9946 2.9946 3.0024 3.0024 3.3970 3.3970 3.3989 3.3989 5.4002 5.4002 5.5113 5.5113 5.6090 5.6090 5.8899 5.8899 5.9555 5.9555 6.0240 6.0241 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 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 = 0.2857 0.4949 0.0583 ( 9755 PWs) bands (ev): -37.5116 -37.5116 -37.5116 -37.5116 -37.5113 -37.5113 -37.5113 -37.5113 -18.7680 -18.7680 -18.7680 -18.7680 -18.7653 -18.7653 -18.7652 -18.7652 -18.4258 -18.4258 -18.4257 -18.4257 -18.4224 -18.4224 -18.4224 -18.4224 -18.3220 -18.3220 -18.3219 -18.3219 -18.3171 -18.3171 -18.3170 -18.3170 -7.4419 -7.4419 -7.4419 -7.4419 -6.8732 -6.8732 -6.8732 -6.8732 0.9422 0.9422 0.9588 0.9588 1.8935 1.8935 1.9137 1.9137 2.2824 2.2824 2.2851 2.2851 2.9051 2.9051 2.9090 2.9090 2.9964 2.9964 3.0006 3.0006 3.3974 3.3974 3.3985 3.3985 5.4219 5.4219 5.4767 5.4767 5.6535 5.6535 5.7733 5.7733 6.0028 6.0028 6.0944 6.0945 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 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 4.3514 ev ! total energy = -408.07159019 Ry Harris-Foulkes estimate = -408.07159019 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -227.85378654 Ry hartree contribution = 127.08619028 Ry xc contribution = -90.60374742 Ry ewald contribution = -216.69998474 Ry smearing contrib. (-TS) = -0.00026176 Ry convergence has been achieved in 28 iterations Writing output data file Ca2IN.save init_run : 1.76s CPU 1.88s WALL ( 1 calls) electrons : 125.10s CPU 126.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.43s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 103.78s CPU 105.26s WALL ( 28 calls) sum_band : 17.68s CPU 17.90s WALL ( 28 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 29 calls) v_h : 0.01s CPU 0.02s WALL ( 29 calls) v_xc : 0.20s CPU 0.20s WALL ( 29 calls) newd : 3.22s CPU 3.24s WALL ( 29 calls) mix_rho : 0.15s CPU 0.17s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 912 calls) cegterg : 100.14s CPU 101.22s WALL ( 448 calls) Called by sum_band: sum_band:bec : 3.16s CPU 3.18s WALL ( 448 calls) addusdens : 2.10s CPU 2.08s WALL ( 28 calls) Called by *egterg: h_psi : 57.58s CPU 58.59s WALL ( 2234 calls) s_psi : 4.26s CPU 4.29s WALL ( 2234 calls) g_psi : 0.07s CPU 0.08s WALL ( 1770 calls) cdiaghg : 29.79s CPU 29.82s WALL ( 2218 calls) cegterg:over : 3.52s CPU 3.45s WALL ( 1770 calls) cegterg:upda : 2.69s CPU 2.72s WALL ( 1770 calls) cegterg:last : 0.85s CPU 0.93s WALL ( 450 calls) cdiaghg:chol : 1.35s CPU 1.35s WALL ( 2218 calls) cdiaghg:inve : 0.92s CPU 0.86s WALL ( 2218 calls) cdiaghg:para : 1.66s CPU 1.67s WALL ( 4436 calls) Called by h_psi: h_psi:vloc : 48.62s CPU 49.67s WALL ( 2234 calls) h_psi:vnl : 8.90s CPU 8.84s WALL ( 2234 calls) add_vuspsi : 4.41s CPU 4.38s WALL ( 2234 calls) General routines calbec : 6.21s CPU 6.22s WALL ( 2682 calls) fft : 0.50s CPU 0.51s WALL ( 883 calls) ffts : 0.05s CPU 0.06s WALL ( 228 calls) fftw : 55.34s CPU 56.64s WALL ( 402348 calls) interpolate : 0.19s CPU 0.19s WALL ( 228 calls) Parallel routines fft_scatter : 40.96s CPU 41.72s WALL ( 403459 calls) PWSCF : 2m11.47s CPU 2m18.04s WALL This run was terminated on: 4:29:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=