Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:16 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 55 23 7 3617 1026 161 Max 56 24 8 3620 1042 168 Sum 1993 859 253 130239 37223 5855 bravais-lattice index = 14 lattice parameter (alat) = 8.2638 a.u. unit-cell volume = 884.5798 (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 = 424.0000 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)= 8.263772 celldm(2)= 1.000000 celldm(3)= 1.809970 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 1.809970 ) 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 0.552495 ) 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Au 11.00 196.96660 Au( 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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 ) ( 0.9049851 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1841651), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1841651), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1841651), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1841651), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1841651), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1841651), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1841651), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 130239 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 37223 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 282, 62) NL pseudopotentials 0.35 Mb ( 141, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3617) G-vector shells 0.01 Mb ( 1721) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 282, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 51.98962, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 38.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 5.6 total cpu time spent up to now is 9.1 secs total energy = -361.36320463 Ry Harris-Foulkes estimate = -361.74592210 Ry estimated scf accuracy < 0.49078837 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 4.7 total cpu time spent up to now is 12.0 secs total energy = -361.50538914 Ry Harris-Foulkes estimate = -361.85023557 Ry estimated scf accuracy < 0.68804593 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.9 secs total energy = -361.61422379 Ry Harris-Foulkes estimate = -361.61982990 Ry estimated scf accuracy < 0.00938706 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.81E-05, avg # of iterations = 9.9 total cpu time spent up to now is 17.6 secs total energy = -361.63618160 Ry Harris-Foulkes estimate = -361.64188191 Ry estimated scf accuracy < 0.02349755 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 3.4 total cpu time spent up to now is 19.6 secs total energy = -361.63561873 Ry Harris-Foulkes estimate = -361.63700274 Ry estimated scf accuracy < 0.00864698 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21.2 secs total energy = -361.63341301 Ry Harris-Foulkes estimate = -361.63583589 Ry estimated scf accuracy < 0.00486138 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.35E-06, avg # of iterations = 9.7 total cpu time spent up to now is 25.3 secs total energy = -361.63523524 Ry Harris-Foulkes estimate = -361.63534979 Ry estimated scf accuracy < 0.00037959 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.30E-07, avg # of iterations = 5.4 total cpu time spent up to now is 27.5 secs total energy = -361.63519177 Ry Harris-Foulkes estimate = -361.63526317 Ry estimated scf accuracy < 0.00010721 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 5.3 total cpu time spent up to now is 30.6 secs total energy = -361.63525527 Ry Harris-Foulkes estimate = -361.63526830 Ry estimated scf accuracy < 0.00006343 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 1.1 total cpu time spent up to now is 32.2 secs total energy = -361.63523976 Ry Harris-Foulkes estimate = -361.63525667 Ry estimated scf accuracy < 0.00003095 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-08, avg # of iterations = 3.9 total cpu time spent up to now is 34.6 secs total energy = -361.63525000 Ry Harris-Foulkes estimate = -361.63525064 Ry estimated scf accuracy < 0.00000252 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 3.1 total cpu time spent up to now is 36.7 secs total energy = -361.63525035 Ry Harris-Foulkes estimate = -361.63525036 Ry estimated scf accuracy < 0.00000090 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 1.6 total cpu time spent up to now is 38.4 secs total energy = -361.63525006 Ry Harris-Foulkes estimate = -361.63525038 Ry estimated scf accuracy < 0.00000090 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 2.5 total cpu time spent up to now is 40.2 secs total energy = -361.63525009 Ry Harris-Foulkes estimate = -361.63525015 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.76E-10, avg # of iterations = 5.7 total cpu time spent up to now is 43.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4623 PWs) bands (ev): -31.0484 -31.0484 -31.0437 -31.0437 -12.3375 -12.3375 -12.3044 -12.3044 -11.9844 -11.9844 -11.9311 -11.9311 -11.9210 -11.9210 -11.9124 -11.9124 -1.9763 -1.9763 -1.5111 -1.5111 3.3735 3.3735 3.4905 3.4905 4.2243 4.2243 4.3904 4.3904 4.4739 4.4739 4.8253 4.8253 5.6954 5.6954 5.7076 5.7076 5.8019 5.8019 5.9825 5.9825 6.4865 6.4865 8.9450 8.9450 9.8099 9.8099 9.8751 9.8751 9.9962 9.9962 10.0289 10.0289 11.0045 11.0045 11.1813 11.1813 12.1735 12.1735 12.4691 12.4693 12.5722 12.5722 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 0.0000 0.1842 ( 4640 PWs) bands (ev): -31.0472 -31.0472 -31.0449 -31.0449 -12.3280 -12.3280 -12.3116 -12.3116 -11.9726 -11.9726 -11.9459 -11.9459 -11.9190 -11.9190 -11.9146 -11.9146 -1.8660 -1.8660 -1.6339 -1.6339 3.4023 3.4023 3.4607 3.4607 4.2628 4.2628 4.3435 4.3435 4.5184 4.5184 4.6625 4.6625 5.7452 5.7452 5.7615 5.7615 5.7781 5.7781 5.9044 5.9044 7.0562 7.0562 8.1723 8.1723 10.0333 10.0333 10.0940 10.0940 10.1232 10.1232 10.2631 10.2631 10.6508 10.6508 10.8080 10.8080 12.6957 12.6957 12.7159 12.7161 12.7554 12.7554 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 0.1925-0.0000 ( 4661 PWs) bands (ev): -31.0478 -31.0478 -31.0432 -31.0432 -12.3383 -12.3383 -12.3088 -12.3088 -11.9851 -11.9851 -11.9349 -11.9349 -11.9273 -11.9273 -11.9186 -11.9186 -1.7731 -1.7731 -1.3950 -1.3950 3.4609 3.4609 3.5027 3.5027 4.2816 4.2816 4.3615 4.3615 4.5195 4.5195 4.7003 4.7003 5.5723 5.5723 5.6400 5.6400 5.8399 5.8399 6.3054 6.3054 6.6791 6.6791 7.9900 7.9900 8.5337 8.5337 9.0562 9.0562 9.5342 9.5342 9.9067 9.9067 11.1235 11.1235 11.8041 11.8041 12.2608 12.2609 12.6089 12.6090 13.5198 13.5211 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 0.1925 0.1842 ( 4645 PWs) bands (ev): -31.0466 -31.0466 -31.0444 -31.0444 -12.3298 -12.3298 -12.3150 -12.3150 -11.9736 -11.9736 -11.9480 -11.9480 -11.9258 -11.9258 -11.9211 -11.9211 -1.6816 -1.6816 -1.4926 -1.4926 3.4665 3.4665 3.4879 3.4879 4.2945 4.2945 4.3358 4.3358 4.5304 4.5304 4.6054 4.6054 5.5887 5.5887 5.6131 5.6131 5.9195 5.9195 6.1013 6.1013 7.3381 7.3381 8.0824 8.0824 8.2527 8.2527 8.8273 8.8273 9.6460 9.6460 9.8311 9.8311 11.2936 11.2936 11.6436 11.6436 12.1921 12.1921 12.6909 12.6909 13.1396 13.1396 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 0.3849-0.0000 ( 4658 PWs) bands (ev): -31.0466 -31.0466 -31.0422 -31.0422 -12.3405 -12.3405 -12.3175 -12.3175 -11.9866 -11.9866 -11.9499 -11.9499 -11.9313 -11.9313 -11.9298 -11.9298 -1.3108 -1.3108 -1.1402 -1.1402 3.5409 3.5409 3.6948 3.6948 4.3274 4.3274 4.3794 4.3794 4.6126 4.6126 4.6830 4.6830 5.5106 5.5106 5.5433 5.5433 5.9156 5.9156 6.2592 6.2592 6.3959 6.3959 6.7193 6.7193 7.6233 7.6233 8.4955 8.4955 8.6708 8.6708 9.2317 9.2317 11.0500 11.0500 11.5912 11.5912 12.2682 12.2682 13.2790 13.2790 13.6927 13.6928 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 0.3849 0.1842 ( 4663 PWs) bands (ev): -31.0455 -31.0455 -31.0433 -31.0433 -12.3337 -12.3337 -12.3223 -12.3223 -11.9762 -11.9762 -11.9555 -11.9555 -11.9355 -11.9355 -11.9328 -11.9328 -1.2665 -1.2665 -1.1810 -1.1810 3.5664 3.5664 3.6419 3.6419 4.3259 4.3259 4.3531 4.3531 4.6058 4.6058 4.6381 4.6381 5.5152 5.5152 5.5266 5.5266 5.9931 5.9931 6.1432 6.1432 6.4952 6.4952 6.6403 6.6403 8.1739 8.1739 8.5383 8.5383 8.6360 8.6360 9.1189 9.1189 11.1488 11.1488 11.3133 11.3133 12.0923 12.0923 12.5835 12.5835 13.6568 13.6569 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 = 0.0000-0.5774 0.0000 ( 4652 PWs) bands (ev): -31.0460 -31.0460 -31.0417 -31.0417 -12.3418 -12.3418 -12.3221 -12.3221 -11.9875 -11.9875 -11.9580 -11.9580 -11.9357 -11.9357 -11.9315 -11.9315 -1.0292 -1.0292 -1.0117 -1.0117 3.6491 3.6491 4.0451 4.0451 4.1870 4.1870 4.2771 4.2771 4.5941 4.5941 4.7616 4.7616 5.5252 5.5252 5.5520 5.5520 5.6628 5.6628 5.8668 5.8668 6.1454 6.1454 6.2320 6.2320 7.8530 7.8530 8.1147 8.1147 8.4603 8.4603 9.0773 9.0773 10.8933 10.8933 11.0969 11.0969 12.6203 12.6203 13.5738 13.5739 13.9180 13.9198 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 = 0.0000-0.5774 0.1842 ( 4686 PWs) bands (ev): -31.0450 -31.0450 -31.0428 -31.0428 -12.3360 -12.3360 -12.3262 -12.3262 -11.9780 -11.9780 -11.9612 -11.9612 -11.9386 -11.9386 -11.9376 -11.9376 -1.0223 -1.0223 -1.0135 -1.0135 3.7314 3.7314 3.9252 3.9252 4.2141 4.2141 4.2564 4.2564 4.5930 4.5930 4.6608 4.6608 5.5370 5.5370 5.5443 5.5443 5.7122 5.7122 5.8091 5.8091 6.1893 6.1893 6.2385 6.2385 7.9249 7.9249 8.0689 8.0689 8.8432 8.8432 9.3155 9.3155 10.7616 10.7616 11.0633 11.0633 12.1877 12.1877 12.3849 12.3849 13.9807 13.9808 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 = 0.1667 0.2887-0.0000 ( 4663 PWs) bands (ev): -31.0469 -31.0469 -31.0425 -31.0425 -12.3399 -12.3399 -12.3152 -12.3152 -11.9859 -11.9859 -11.9445 -11.9445 -11.9319 -11.9319 -11.9277 -11.9277 -1.4375 -1.4375 -1.2051 -1.2051 3.5100 3.5100 3.6064 3.6064 4.3665 4.3665 4.3951 4.3951 4.5708 4.5708 4.6857 4.6857 5.4662 5.4662 5.6097 5.6097 5.8945 5.8945 6.2948 6.2948 6.8345 6.8345 7.1907 7.1907 7.3642 7.3642 8.2439 8.2439 8.8676 8.8676 9.2248 9.2248 11.8360 11.8361 12.0658 12.0658 12.2716 12.2716 12.5816 12.5817 13.3869 13.3869 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 = 0.1667 0.2887 0.1842 ( 4651 PWs) bands (ev): -31.0458 -31.0458 -31.0436 -31.0436 -12.3326 -12.3326 -12.3203 -12.3203 -11.9751 -11.9751 -11.9521 -11.9521 -11.9347 -11.9347 -11.9305 -11.9305 -1.3788 -1.3788 -1.2623 -1.2623 3.5194 3.5194 3.5751 3.5751 4.3329 4.3329 4.3972 4.3972 4.5470 4.5470 4.6599 4.6599 5.4699 5.4699 5.5794 5.5794 5.9905 5.9905 6.1679 6.1679 6.9038 6.9038 7.1255 7.1255 7.9244 7.9244 8.2926 8.2926 8.8212 8.8212 9.0485 9.0485 11.4869 11.4869 12.0654 12.0654 12.2947 12.2947 12.6353 12.6354 12.8511 12.8511 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 = 0.1667 0.4811-0.0000 ( 4660 PWs) bands (ev): -31.0460 -31.0460 -31.0417 -31.0417 -12.3417 -12.3417 -12.3218 -12.3218 -11.9864 -11.9864 -11.9551 -11.9551 -11.9370 -11.9370 -11.9348 -11.9348 -1.0523 -1.0523 -0.9944 -0.9944 3.6564 3.6564 3.8271 3.8271 4.2673 4.2673 4.4622 4.4622 4.6386 4.6386 4.8423 4.8423 5.4161 5.4161 5.6060 5.6060 5.7796 5.7796 6.0356 6.0356 6.1468 6.1468 6.2621 6.2621 7.2324 7.2324 7.7280 7.7280 8.2729 8.2729 9.1908 9.1908 11.3726 11.3727 12.0374 12.0374 12.7406 12.7406 12.9898 12.9898 13.4512 13.4513 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 = 0.1667 0.4811 0.1842 ( 4672 PWs) bands (ev): -31.0449 -31.0449 -31.0428 -31.0428 -12.3358 -12.3358 -12.3258 -12.3258 -11.9764 -11.9764 -11.9576 -11.9576 -11.9422 -11.9422 -11.9396 -11.9396 -1.0368 -1.0368 -1.0049 -1.0049 3.6904 3.6904 3.7799 3.7799 4.2476 4.2476 4.4436 4.4436 4.6548 4.6548 4.7769 4.7769 5.4013 5.4013 5.5931 5.5931 5.8592 5.8592 5.9947 5.9947 6.1480 6.1480 6.2516 6.2516 7.2525 7.2525 7.6893 7.6893 8.7633 8.7633 9.3713 9.3713 10.9755 10.9755 11.5047 11.5047 12.7614 12.7614 12.9592 12.9592 13.6150 13.6151 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 = 0.3333 0.5774-0.0000 ( 4665 PWs) bands (ev): -31.0457 -31.0457 -31.0414 -31.0414 -12.3422 -12.3422 -12.3237 -12.3237 -11.9856 -11.9856 -11.9555 -11.9555 -11.9408 -11.9408 -11.9397 -11.9397 -0.9288 -0.9288 -0.9053 -0.9053 3.8313 3.8313 3.8981 3.8981 4.1061 4.1061 4.5388 4.5388 4.7533 4.7533 4.9936 4.9936 5.3498 5.3498 5.4852 5.4852 5.8062 5.8062 6.0260 6.0260 6.0416 6.0416 6.2891 6.2891 6.5795 6.5795 6.7949 6.7949 8.7902 8.7902 8.9411 8.9411 11.9770 11.9770 12.0241 12.0241 12.8921 12.8921 12.9556 12.9556 13.2799 13.2802 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 = 0.3333 0.5774 0.1842 ( 4683 PWs) bands (ev): -31.0447 -31.0447 -31.0425 -31.0425 -12.3368 -12.3368 -12.3274 -12.3274 -11.9753 -11.9753 -11.9522 -11.9522 -11.9519 -11.9519 -11.9445 -11.9445 -0.9265 -0.9265 -0.9030 -0.9030 3.8276 3.8276 3.8967 3.8967 4.1053 4.1053 4.5032 4.5032 4.7369 4.7369 4.9325 4.9325 5.3410 5.3410 5.4950 5.4950 5.8939 5.8939 6.0257 6.0257 6.1086 6.1086 6.3129 6.3129 6.5714 6.5714 6.6008 6.6008 9.2028 9.2028 9.3405 9.3405 11.2293 11.2293 11.2685 11.2685 13.3932 13.3932 13.4549 13.4550 13.5205 13.5205 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 10.4569 ev ! total energy = -361.63525016 Ry Harris-Foulkes estimate = -361.63525016 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -54.57902554 Ry hartree contribution = 59.45000157 Ry xc contribution = -111.06508872 Ry ewald contribution = -255.44113747 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CaAsAu.save init_run : 1.02s CPU 1.13s WALL ( 1 calls) electrons : 37.20s CPU 39.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.61s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 30.05s CPU 30.55s WALL ( 16 calls) sum_band : 5.28s CPU 6.21s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.10s WALL ( 16 calls) newd : 1.72s CPU 2.73s WALL ( 16 calls) mix_rho : 0.09s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 462 calls) cegterg : 28.68s CPU 29.11s WALL ( 224 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.02s WALL ( 224 calls) addusdens : 1.22s CPU 2.08s WALL ( 16 calls) Called by *egterg: h_psi : 15.05s CPU 15.33s WALL ( 1254 calls) s_psi : 1.21s CPU 1.23s WALL ( 1254 calls) g_psi : 0.05s CPU 0.04s WALL ( 1016 calls) cdiaghg : 9.72s CPU 9.95s WALL ( 1226 calls) cegterg:over : 1.11s CPU 1.05s WALL ( 1016 calls) cegterg:upda : 1.01s CPU 0.95s WALL ( 1016 calls) cegterg:last : 0.29s CPU 0.32s WALL ( 238 calls) cdiaghg:chol : 0.57s CPU 0.58s WALL ( 1226 calls) cdiaghg:inve : 0.42s CPU 0.39s WALL ( 1226 calls) cdiaghg:para : 0.58s CPU 0.65s WALL ( 2452 calls) Called by h_psi: h_psi:vloc : 12.31s CPU 12.53s WALL ( 1254 calls) h_psi:vnl : 2.68s CPU 2.74s WALL ( 1254 calls) add_vuspsi : 1.44s CPU 1.44s WALL ( 1254 calls) General routines calbec : 1.62s CPU 1.70s WALL ( 1478 calls) fft : 0.26s CPU 0.27s WALL ( 490 calls) ffts : 0.01s CPU 0.02s WALL ( 128 calls) fftw : 13.02s CPU 13.24s WALL ( 186336 calls) interpolate : 0.07s CPU 0.08s WALL ( 128 calls) Parallel routines fft_scatter : 5.34s CPU 5.55s WALL ( 186954 calls) PWSCF : 41.18s CPU 47.42s WALL This run was terminated on: 20:33: 4 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=