Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:33:52 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-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 32 22 6 1706 936 144 Max 33 23 7 1717 954 149 Sum 1177 793 223 61567 33929 5261 bravais-lattice index = 14 lattice parameter (alat) = 7.9123 a.u. unit-cell volume = 805.1937 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.912283 celldm(2)= 1.000000 celldm(3)= 1.877000 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 1.877000 ) 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 0.532765 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 ) ( 0.9385001 ) 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 0.1775883), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1775883), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1775883), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1775883), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1775883), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1775883), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1775883), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1775883), 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: 61567 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 33929 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 232, 62) NL pseudopotentials 0.29 Mb ( 116, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1717) G-vector shells 0.01 Mb ( 839) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 232, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.98938, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 6.9 total cpu time spent up to now is 10.1 secs total energy = -436.80618916 Ry Harris-Foulkes estimate = -436.91585376 Ry estimated scf accuracy < 0.15742276 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 4.1 total cpu time spent up to now is 12.7 secs total energy = -436.78242652 Ry Harris-Foulkes estimate = -437.04888152 Ry estimated scf accuracy < 0.74396055 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.9 secs total energy = -436.88911808 Ry Harris-Foulkes estimate = -436.89044291 Ry estimated scf accuracy < 0.00306300 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.89E-06, avg # of iterations = 6.4 total cpu time spent up to now is 18.5 secs total energy = -436.89263339 Ry Harris-Foulkes estimate = -436.89283461 Ry estimated scf accuracy < 0.00079764 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.53E-06, avg # of iterations = 3.1 total cpu time spent up to now is 20.5 secs total energy = -436.89267388 Ry Harris-Foulkes estimate = -436.89271063 Ry estimated scf accuracy < 0.00009651 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 4.4 total cpu time spent up to now is 23.1 secs total energy = -436.89270751 Ry Harris-Foulkes estimate = -436.89271667 Ry estimated scf accuracy < 0.00002745 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 24.9 secs total energy = -436.89271148 Ry Harris-Foulkes estimate = -436.89271159 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.10E-10, avg # of iterations = 5.9 total cpu time spent up to now is 28.3 secs total energy = -436.89271186 Ry Harris-Foulkes estimate = -436.89271193 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 4.8 total cpu time spent up to now is 30.8 secs total energy = -436.89271189 Ry Harris-Foulkes estimate = -436.89271190 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 1.0 total cpu time spent up to now is 32.4 secs total energy = -436.89271189 Ry Harris-Foulkes estimate = -436.89271189 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 4.5 total cpu time spent up to now is 35.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4251 PWs) bands (ev): -31.9888 -31.9888 -31.9836 -31.9836 -13.2866 -13.2866 -13.2489 -13.2489 -12.9345 -12.9345 -12.8748 -12.8748 -12.8685 -12.8685 -12.8588 -12.8588 -2.7055 -2.7055 -2.1029 -2.1029 4.4458 4.4458 4.7895 4.7895 4.8707 4.8707 4.9711 4.9711 5.0691 5.0691 5.7093 5.7093 5.9774 5.9774 5.9842 5.9842 6.0123 6.0123 6.1653 6.1653 6.3265 6.3265 7.8852 7.8852 8.6245 8.6245 8.6509 8.6509 9.5178 9.5178 9.6030 9.6030 9.9891 9.9891 10.2871 10.2871 10.4385 10.4385 11.0782 11.0782 11.0840 11.0840 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 0.9981 0.9981 0.4962 0.4962 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 0.1776 ( 4250 PWs) bands (ev): -31.9875 -31.9875 -31.9849 -31.9849 -13.2756 -13.2756 -13.2568 -13.2568 -12.9215 -12.9215 -12.8916 -12.8916 -12.8660 -12.8660 -12.8611 -12.8611 -2.5687 -2.5687 -2.2692 -2.2692 4.8341 4.8341 4.8398 4.8398 4.9249 4.9249 4.9362 4.9362 5.0158 5.0158 5.5368 5.5368 5.9576 5.9576 5.9753 5.9753 6.0479 6.0479 6.1239 6.1239 6.4449 6.4449 7.0596 7.0596 8.7924 8.7924 8.8287 8.8287 9.2116 9.2116 9.2754 9.2754 10.2586 10.2586 10.3035 10.3035 11.3384 11.3384 11.3491 11.3491 11.3842 11.3842 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 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 ( 4247 PWs) bands (ev): -31.9880 -31.9880 -31.9828 -31.9828 -13.2879 -13.2879 -13.2541 -13.2541 -12.9357 -12.9357 -12.8807 -12.8807 -12.8737 -12.8737 -12.8662 -12.8662 -2.5473 -2.5473 -2.0238 -2.0238 4.5962 4.5962 4.7091 4.7091 4.8026 4.8026 4.9236 4.9236 5.0992 5.0992 5.7258 5.7258 5.9381 5.9381 6.0027 6.0027 6.0072 6.0072 6.2009 6.2009 6.3253 6.3253 7.5828 7.5828 7.9009 7.9009 8.0451 8.0451 8.3981 8.3981 8.7816 8.7816 10.3642 10.3642 10.6214 10.6214 11.3755 11.3755 11.4920 11.4920 11.9359 11.9359 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 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 0.1776 ( 4264 PWs) bands (ev): -31.9867 -31.9867 -31.9841 -31.9841 -13.2781 -13.2781 -13.2611 -13.2611 -12.9230 -12.9230 -12.8940 -12.8940 -12.8741 -12.8741 -12.8690 -12.8690 -2.4265 -2.4265 -2.1659 -2.1659 4.6293 4.6293 4.7459 4.7459 4.9514 4.9514 5.0393 5.0393 5.0645 5.0645 5.5315 5.5315 5.9518 5.9518 5.9916 5.9916 6.0656 6.0656 6.1513 6.1513 6.5145 6.5145 7.1603 7.1603 7.7345 7.7345 8.0623 8.0623 8.4918 8.4918 8.6830 8.6830 10.6112 10.6112 11.1017 11.1017 11.2056 11.2056 11.5405 11.5405 11.7426 11.7426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4233 PWs) bands (ev): -31.9862 -31.9862 -31.9811 -31.9811 -13.2920 -13.2920 -13.2663 -13.2663 -12.9392 -12.9392 -12.9026 -12.9026 -12.8815 -12.8815 -12.8753 -12.8753 -2.1452 -2.1452 -1.8284 -1.8284 4.1685 4.1685 4.4054 4.4054 4.9421 4.9421 5.1571 5.1571 5.2958 5.2958 5.6440 5.6440 5.9057 5.9057 6.0050 6.0050 6.0459 6.0459 6.2446 6.2446 6.4670 6.4670 6.5482 6.5482 6.7653 6.7653 7.7486 7.7486 7.8513 7.8513 7.9775 7.9775 9.9708 9.9708 10.5155 10.5155 11.0525 11.0525 12.4229 12.4229 12.5088 12.5088 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 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 0.1776 ( 4250 PWs) bands (ev): -31.9849 -31.9849 -31.9824 -31.9824 -13.2843 -13.2843 -13.2715 -13.2715 -12.9275 -12.9275 -12.9060 -12.9060 -12.8845 -12.8845 -12.8840 -12.8840 -2.0684 -2.0684 -1.9102 -1.9102 4.1633 4.1633 4.2538 4.2538 5.1793 5.1793 5.2064 5.2064 5.2675 5.2675 5.4844 5.4844 5.9556 5.9556 5.9962 5.9962 6.1038 6.1038 6.1936 6.1936 6.5490 6.5490 6.6585 6.6585 6.9040 6.9040 7.6884 7.6884 7.7975 7.7975 7.8312 7.8312 10.0974 10.0974 10.2751 10.2751 11.1790 11.1790 11.8594 11.8594 12.3599 12.3600 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 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 ( 4228 PWs) bands (ev): -31.9847 -31.9847 -31.9797 -31.9797 -13.2963 -13.2963 -13.2769 -13.2769 -12.9431 -12.9431 -12.9195 -12.9195 -12.8917 -12.8917 -12.8760 -12.8760 -1.7527 -1.7527 -1.6500 -1.6500 3.4816 3.4816 4.1216 4.1216 5.2111 5.2111 5.4383 5.4383 5.4758 5.4758 5.5085 5.5085 5.9382 5.9382 5.9708 5.9708 6.0279 6.0279 6.0910 6.0910 6.1615 6.1615 6.2006 6.2006 7.0535 7.0535 7.1028 7.1028 7.3722 7.3722 7.8340 7.8340 9.6541 9.6541 9.8793 9.8793 11.5071 11.5071 12.7851 12.7852 12.9148 12.9150 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 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1776 ( 4228 PWs) bands (ev): -31.9834 -31.9834 -31.9810 -31.9810 -13.2902 -13.2902 -13.2805 -13.2805 -12.9332 -12.9332 -12.9200 -12.9200 -12.8933 -12.8933 -12.8866 -12.8866 -1.7256 -1.7256 -1.6742 -1.6742 3.5835 3.5835 3.8812 3.8812 5.3021 5.3021 5.3959 5.3959 5.4682 5.4682 5.4938 5.4938 5.9589 5.9589 5.9756 5.9756 6.0416 6.0416 6.0718 6.0718 6.1932 6.1932 6.2132 6.2132 7.1296 7.1296 7.2856 7.2856 7.4438 7.4438 7.9205 7.9205 9.6512 9.6512 9.7554 9.7554 11.1610 11.1610 11.4083 11.4083 12.9170 12.9170 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 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4255 PWs) bands (ev): -31.9867 -31.9867 -31.9816 -31.9816 -13.2907 -13.2907 -13.2628 -13.2628 -12.9378 -12.9378 -12.8957 -12.8957 -12.8780 -12.8780 -12.8760 -12.8760 -2.2655 -2.2655 -1.8853 -1.8853 4.4348 4.4348 4.4897 4.4897 4.8507 4.8507 5.0675 5.0675 5.2173 5.2173 5.6898 5.6898 5.8931 5.8931 6.0137 6.0137 6.0271 6.0271 6.2461 6.2461 6.4217 6.4217 6.7917 6.7917 7.0559 7.0559 7.6880 7.6880 7.8848 7.8848 7.9969 7.9969 10.5851 10.5851 10.7745 10.7745 11.2760 11.2760 11.6762 11.6762 12.3274 12.3274 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 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 0.1776 ( 4256 PWs) bands (ev): -31.9854 -31.9854 -31.9829 -31.9829 -13.2823 -13.2823 -13.2684 -13.2684 -12.9256 -12.9256 -12.9006 -12.9006 -12.8838 -12.8838 -12.8809 -12.8809 -2.1750 -2.1750 -1.9851 -1.9851 4.3740 4.3740 4.3978 4.3978 5.0859 5.0859 5.1315 5.1315 5.2212 5.2212 5.5075 5.5075 5.9444 5.9444 5.9985 5.9985 6.0935 6.0935 6.1874 6.1874 6.6905 6.6905 6.9078 6.9078 6.9457 6.9457 7.5997 7.5997 7.7888 7.7888 7.8733 7.8733 10.4711 10.4711 11.1122 11.1122 11.2013 11.2013 11.5575 11.5575 11.9677 11.9677 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 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 ( 4229 PWs) bands (ev): -31.9850 -31.9850 -31.9800 -31.9800 -13.2950 -13.2950 -13.2738 -13.2738 -12.9405 -12.9405 -12.9138 -12.9138 -12.8918 -12.8918 -12.8782 -12.8782 -1.8549 -1.8549 -1.6912 -1.6912 3.8622 3.8622 4.1860 4.1860 5.1442 5.1442 5.2779 5.2779 5.4373 5.4373 5.5336 5.5336 5.8912 5.8912 6.0140 6.0140 6.0448 6.0448 6.1623 6.1623 6.2121 6.2121 6.2654 6.2654 6.8668 6.8668 6.9379 6.9379 7.0860 7.0860 7.9519 7.9519 10.2263 10.2263 10.6223 10.6223 11.6395 11.6395 11.9948 11.9948 12.3768 12.3768 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 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 0.1776 ( 4242 PWs) bands (ev): -31.9838 -31.9838 -31.9813 -31.9813 -13.2885 -13.2885 -13.2780 -13.2780 -12.9294 -12.9294 -12.9138 -12.9138 -12.8943 -12.8943 -12.8898 -12.8898 -1.8134 -1.8134 -1.7315 -1.7315 3.8966 3.8966 4.0441 4.0441 5.2420 5.2420 5.2989 5.2989 5.4178 5.4178 5.4522 5.4522 5.9207 5.9207 6.0034 6.0034 6.0830 6.0830 6.1515 6.1515 6.2219 6.2219 6.2544 6.2544 6.9430 6.9430 7.0307 7.0307 7.2817 7.2817 7.9103 7.9103 9.9008 9.9008 10.3844 10.3844 11.6009 11.6009 11.8495 11.8495 12.5977 12.5977 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 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 ( 4234 PWs) bands (ev): -31.9843 -31.9843 -31.9793 -31.9793 -13.2972 -13.2972 -13.2791 -13.2791 -12.9418 -12.9418 -12.9218 -12.9218 -12.8974 -12.8974 -12.8792 -12.8792 -1.6400 -1.6400 -1.5965 -1.5965 3.5313 3.5313 4.0647 4.0647 5.3085 5.3085 5.3866 5.3866 5.4015 5.4015 5.5780 5.5780 5.8313 5.8313 5.9057 5.9057 5.9904 5.9904 6.0347 6.0347 6.1422 6.1422 6.1858 6.1858 6.6367 6.6367 6.7286 6.7286 7.3540 7.3540 7.7449 7.7449 9.9818 9.9818 10.5077 10.5077 11.7800 11.7800 11.9284 11.9284 13.0457 13.0955 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 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 0.1776 ( 4227 PWs) bands (ev): -31.9830 -31.9830 -31.9806 -31.9806 -13.2915 -13.2915 -13.2824 -13.2824 -12.9316 -12.9316 -12.9206 -12.9206 -12.8994 -12.8994 -12.8912 -12.8912 -1.6277 -1.6277 -1.6060 -1.6060 3.6273 3.6273 3.8849 3.8849 5.3176 5.3176 5.3644 5.3644 5.4351 5.4351 5.5371 5.5371 5.8179 5.8179 5.9403 5.9403 5.9826 5.9826 6.0232 6.0232 6.1663 6.1663 6.2017 6.2017 6.6301 6.6301 6.7235 6.7235 7.6676 7.6676 7.9511 7.9511 9.6809 9.6809 10.0763 10.0763 11.7757 11.7757 11.7962 11.7962 12.8764 12.8764 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4234 PWs) bands (ev): -31.9841 -31.9841 -31.9792 -31.9792 -13.2974 -13.2974 -13.2795 -13.2795 -12.9389 -12.9389 -12.9214 -12.9214 -12.9024 -12.9024 -12.8828 -12.8828 -1.5978 -1.5978 -1.5708 -1.5708 3.8954 3.8954 3.9952 3.9952 4.9708 4.9708 5.3227 5.3227 5.4293 5.4293 5.6343 5.6343 5.7764 5.7764 5.8436 5.8436 5.9694 5.9694 6.0218 6.0218 6.1234 6.1234 6.1820 6.1820 6.3293 6.3293 6.4930 6.4930 7.3806 7.3806 7.8015 7.8015 10.3851 10.3851 11.1068 11.1068 11.6254 11.6254 11.8352 11.8352 12.5826 12.5826 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 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 0.1776 ( 4242 PWs) bands (ev): -31.9829 -31.9829 -31.9804 -31.9804 -13.2917 -13.2917 -13.2829 -13.2829 -12.9274 -12.9274 -12.9179 -12.9179 -12.9060 -12.9060 -12.8970 -12.8970 -1.5901 -1.5901 -1.5765 -1.5765 3.8958 3.8958 3.9635 3.9635 5.1050 5.1050 5.3004 5.3004 5.3823 5.3823 5.4743 5.4743 5.7364 5.7364 5.9051 5.9051 5.9475 5.9475 6.0203 6.0203 6.1391 6.1391 6.1968 6.1968 6.3296 6.3296 6.4766 6.4766 7.7178 7.7178 7.9954 7.9954 9.8778 9.8778 10.1970 10.1970 12.1350 12.1350 12.6913 12.6914 12.8223 12.8224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6028 ev ! total energy = -436.89271189 Ry Harris-Foulkes estimate = -436.89271189 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.64199160 Ry hartree contribution = 118.60765571 Ry xc contribution = -136.76471125 Ry ewald contribution = -263.09362213 Ry smearing contrib. (-TS) = -0.00004262 Ry convergence has been achieved in 11 iterations Writing output data file CaCuAs.save init_run : 1.00s CPU 1.05s WALL ( 1 calls) electrons : 30.90s CPU 31.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.67s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 26.15s CPU 26.64s WALL ( 12 calls) sum_band : 3.79s CPU 3.84s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.92s CPU 0.93s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 400 calls) cegterg : 25.12s CPU 25.59s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.87s WALL ( 192 calls) addusdens : 0.61s CPU 0.61s WALL ( 12 calls) Called by *egterg: h_psi : 13.14s CPU 13.45s WALL ( 1086 calls) s_psi : 1.03s CPU 1.05s WALL ( 1086 calls) g_psi : 0.04s CPU 0.03s WALL ( 878 calls) cdiaghg : 8.90s CPU 8.99s WALL ( 1054 calls) cegterg:over : 0.96s CPU 0.93s WALL ( 878 calls) cegterg:upda : 0.90s CPU 0.88s WALL ( 878 calls) cegterg:last : 0.24s CPU 0.25s WALL ( 198 calls) cdiaghg:chol : 0.54s CPU 0.52s WALL ( 1054 calls) cdiaghg:inve : 0.29s CPU 0.35s WALL ( 1054 calls) cdiaghg:para : 0.65s CPU 0.59s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 10.64s CPU 10.95s WALL ( 1086 calls) h_psi:vnl : 2.42s CPU 2.46s WALL ( 1086 calls) add_vuspsi : 1.20s CPU 1.26s WALL ( 1086 calls) General routines calbec : 1.53s CPU 1.52s WALL ( 1278 calls) fft : 0.09s CPU 0.10s WALL ( 366 calls) ffts : 0.02s CPU 0.01s WALL ( 96 calls) fftw : 11.54s CPU 11.82s WALL ( 169176 calls) interpolate : 0.04s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 4.71s CPU 5.07s WALL ( 169638 calls) PWSCF : 34.79s CPU 36.41s WALL This run was terminated on: 20:34:29 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=