Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:31 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 11 3 1900 1037 156 Max 17 12 5 1935 1063 169 Sum 1201 805 235 137729 75753 11649 bravais-lattice index = 14 lattice parameter (alat) = 7.9752 a.u. unit-cell volume = 1799.4861 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 7.975211 celldm(2)= 1.000000 celldm(3)= 4.096296 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 4.096296 ) 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 0.244123 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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 ) ( 2.0481482 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0813743), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0813743), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0813743), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0813743), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0813743), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 137729 G-vectors FFT dimensions: ( 45, 45, 180) Smooth grid: 75753 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 274, 130) NL pseudopotentials 0.69 Mb ( 137, 328) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1902) G-vector shells 0.01 Mb ( 904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 274, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.30 Mb ( 328, 2, 130) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 107.96693, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 51.7 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 = 1.85E-04, avg # of iterations = 9.5 total cpu time spent up to now is 23.3 secs total energy = -1031.88592273 Ry Harris-Foulkes estimate = -1031.97691779 Ry estimated scf accuracy < 0.17499985 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 8.0 total cpu time spent up to now is 33.6 secs total energy = -1031.82622867 Ry Harris-Foulkes estimate = -1032.02600225 Ry estimated scf accuracy < 0.52566546 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 6.8 total cpu time spent up to now is 42.0 secs total energy = -1031.92185884 Ry Harris-Foulkes estimate = -1031.96938955 Ry estimated scf accuracy < 0.16186001 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 3.2 total cpu time spent up to now is 46.8 secs total energy = -1031.94289119 Ry Harris-Foulkes estimate = -1031.94428346 Ry estimated scf accuracy < 0.00349942 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-06, avg # of iterations = 8.2 total cpu time spent up to now is 58.0 secs total energy = -1031.94551525 Ry Harris-Foulkes estimate = -1031.94592845 Ry estimated scf accuracy < 0.00155296 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.1 total cpu time spent up to now is 62.4 secs total energy = -1031.94550202 Ry Harris-Foulkes estimate = -1031.94560435 Ry estimated scf accuracy < 0.00032415 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 5.9 total cpu time spent up to now is 69.5 secs total energy = -1031.94561262 Ry Harris-Foulkes estimate = -1031.94562922 Ry estimated scf accuracy < 0.00005062 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 4.2 total cpu time spent up to now is 74.7 secs total energy = -1031.94561671 Ry Harris-Foulkes estimate = -1031.94561799 Ry estimated scf accuracy < 0.00000354 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 5.3 total cpu time spent up to now is 81.3 secs total energy = -1031.94561910 Ry Harris-Foulkes estimate = -1031.94561959 Ry estimated scf accuracy < 0.00000157 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.9 total cpu time spent up to now is 85.9 secs total energy = -1031.94561911 Ry Harris-Foulkes estimate = -1031.94561921 Ry estimated scf accuracy < 0.00000023 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 5.1 total cpu time spent up to now is 92.4 secs total energy = -1031.94561925 Ry Harris-Foulkes estimate = -1031.94561927 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-11, avg # of iterations = 2.1 total cpu time spent up to now is 96.7 secs total energy = -1031.94561924 Ry Harris-Foulkes estimate = -1031.94561925 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 5.1 total cpu time spent up to now is 103.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9473 PWs) bands (ev): -33.0366 -33.0366 -33.0366 -33.0366 -32.6744 -32.6744 -32.6744 -32.6744 -14.3038 -14.3038 -14.3033 -14.3033 -13.9850 -13.9850 -13.9810 -13.9810 -13.9460 -13.9460 -13.9424 -13.9424 -13.8922 -13.8922 -13.8921 -13.8921 -13.6283 -13.6283 -13.6278 -13.6278 -13.5543 -13.5543 -13.5541 -13.5541 -6.9938 -6.9938 -6.9933 -6.9933 -6.9881 -6.9881 -6.9878 -6.9878 -6.9723 -6.9723 -6.9722 -6.9722 -6.9650 -6.9650 -6.9645 -6.9645 -6.5521 -6.5521 -6.5517 -6.5517 -6.5447 -6.5447 -6.5445 -6.5445 -6.5145 -6.5145 -6.5143 -6.5143 -6.5091 -6.5091 -6.5084 -6.5084 -6.5063 -6.5063 -6.5059 -6.5059 -6.5002 -6.5002 -6.4999 -6.4999 -2.5353 -2.5353 -2.2977 -2.2977 -2.2158 -2.2158 -1.9227 -1.9227 3.2849 3.2849 4.1605 4.1605 4.7197 4.7197 6.3156 6.3156 7.0605 7.0605 7.1891 7.1891 7.3370 7.3370 7.4216 7.4216 7.4750 7.4750 7.5677 7.5677 7.8170 7.8170 7.8433 7.8433 8.0141 8.0141 8.3047 8.3047 8.5454 8.5454 8.6235 8.6235 8.8040 8.8040 9.6116 9.6117 9.6574 9.6574 9.8694 9.8694 9.9196 9.9196 10.0267 10.0267 10.0793 10.0793 10.1115 10.1115 10.4685 10.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9708 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0814 ( 9502 PWs) bands (ev): -33.0366 -33.0366 -33.0366 -33.0366 -32.6744 -32.6744 -32.6744 -32.6744 -14.3037 -14.3037 -14.3035 -14.3035 -13.9840 -13.9840 -13.9821 -13.9821 -13.9451 -13.9451 -13.9433 -13.9433 -13.8922 -13.8922 -13.8922 -13.8922 -13.6283 -13.6283 -13.6280 -13.6280 -13.5542 -13.5542 -13.5542 -13.5542 -6.9936 -6.9936 -6.9934 -6.9934 -6.9880 -6.9880 -6.9879 -6.9879 -6.9724 -6.9724 -6.9723 -6.9723 -6.9648 -6.9648 -6.9647 -6.9647 -6.5519 -6.5519 -6.5518 -6.5518 -6.5447 -6.5447 -6.5446 -6.5446 -6.5146 -6.5146 -6.5144 -6.5144 -6.5089 -6.5089 -6.5086 -6.5086 -6.5062 -6.5062 -6.5061 -6.5061 -6.5002 -6.5002 -6.5000 -6.5000 -2.5012 -2.5012 -2.4056 -2.4056 -2.0944 -2.0944 -1.9710 -1.9710 3.4195 3.4195 3.7896 3.7896 5.2157 5.2157 5.9201 5.9201 7.0981 7.0981 7.2061 7.2061 7.2278 7.2278 7.3393 7.3393 7.5863 7.5863 7.7395 7.7395 7.7663 7.7663 7.9308 7.9308 8.0858 8.0858 8.3244 8.3244 8.4555 8.4555 8.4867 8.4867 9.0787 9.0787 9.6040 9.6040 9.6526 9.6526 9.6996 9.6996 9.7635 9.7635 9.8120 9.8120 10.2201 10.2201 10.2697 10.2697 10.5586 10.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8863 0.8863 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9515 PWs) bands (ev): -33.0354 -33.0354 -33.0354 -33.0354 -32.6731 -32.6731 -32.6731 -32.6731 -14.3087 -14.3087 -14.3083 -14.3083 -13.9891 -13.9891 -13.9857 -13.9857 -13.9495 -13.9495 -13.9463 -13.9463 -13.9043 -13.9043 -13.9043 -13.9043 -13.6333 -13.6333 -13.6327 -13.6327 -13.5680 -13.5680 -13.5680 -13.5680 -6.9929 -6.9929 -6.9927 -6.9927 -6.9895 -6.9895 -6.9892 -6.9892 -6.9694 -6.9694 -6.9693 -6.9693 -6.9601 -6.9601 -6.9601 -6.9601 -6.5530 -6.5530 -6.5529 -6.5529 -6.5419 -6.5419 -6.5417 -6.5417 -6.5123 -6.5123 -6.5121 -6.5121 -6.5072 -6.5072 -6.5071 -6.5071 -6.5032 -6.5032 -6.5031 -6.5031 -6.4969 -6.4969 -6.4968 -6.4968 -2.1142 -2.1142 -1.9092 -1.9092 -1.8346 -1.8346 -1.5886 -1.5886 3.5293 3.5293 3.8176 3.8176 4.5208 4.5208 4.6592 4.6592 4.8942 4.8942 5.3986 5.3986 5.4233 5.4233 6.6840 6.6840 6.7728 6.7728 6.7791 6.7791 6.8788 6.8788 6.9221 6.9221 8.1568 8.1568 8.4869 8.4869 9.0253 9.0253 9.1918 9.1918 9.3062 9.3062 9.5591 9.5591 10.2814 10.2814 10.3503 10.3503 10.4961 10.4961 10.6493 10.6493 11.0213 11.0213 11.0932 11.0932 11.1375 11.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.0814 ( 9509 PWs) bands (ev): -33.0354 -33.0354 -33.0354 -33.0354 -32.6731 -32.6731 -32.6731 -32.6731 -14.3086 -14.3086 -14.3084 -14.3084 -13.9883 -13.9883 -13.9866 -13.9866 -13.9486 -13.9486 -13.9471 -13.9471 -13.9043 -13.9043 -13.9043 -13.9043 -13.6331 -13.6331 -13.6329 -13.6329 -13.5680 -13.5680 -13.5680 -13.5680 -6.9929 -6.9929 -6.9928 -6.9928 -6.9894 -6.9894 -6.9893 -6.9893 -6.9693 -6.9693 -6.9693 -6.9693 -6.9601 -6.9601 -6.9601 -6.9601 -6.5530 -6.5530 -6.5529 -6.5529 -6.5418 -6.5418 -6.5418 -6.5418 -6.5122 -6.5122 -6.5121 -6.5121 -6.5072 -6.5072 -6.5071 -6.5071 -6.5032 -6.5032 -6.5031 -6.5031 -6.4969 -6.4969 -6.4968 -6.4968 -2.0843 -2.0843 -2.0011 -2.0011 -1.7325 -1.7325 -1.6288 -1.6288 3.6001 3.6001 3.7456 3.7456 4.5314 4.5314 4.5943 4.5943 4.9547 4.9547 5.1054 5.1054 5.9443 5.9443 6.5627 6.5627 6.6975 6.6975 6.7349 6.7349 6.8296 6.8296 6.8664 6.8664 8.2896 8.2896 8.4368 8.4368 9.0237 9.0237 9.1016 9.1016 9.4931 9.4931 9.7533 9.7533 9.9936 9.9936 10.5090 10.5090 10.5355 10.5355 10.6192 10.6192 10.7754 10.7754 11.0500 11.0500 11.1231 11.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 9485 PWs) bands (ev): -33.0334 -33.0334 -33.0334 -33.0334 -32.6709 -32.6709 -32.6709 -32.6709 -14.3176 -14.3176 -14.3174 -14.3174 -13.9974 -13.9974 -13.9946 -13.9946 -13.9576 -13.9576 -13.9551 -13.9551 -13.9198 -13.9198 -13.9198 -13.9198 -13.6429 -13.6429 -13.6425 -13.6425 -13.5866 -13.5866 -13.5866 -13.5866 -6.9913 -6.9913 -6.9909 -6.9909 -6.9900 -6.9900 -6.9897 -6.9897 -6.9639 -6.9639 -6.9635 -6.9635 -6.9574 -6.9574 -6.9569 -6.9569 -6.5490 -6.5490 -6.5489 -6.5489 -6.5422 -6.5422 -6.5421 -6.5421 -6.5117 -6.5117 -6.5112 -6.5112 -6.5037 -6.5037 -6.5030 -6.5030 -6.4989 -6.4989 -6.4984 -6.4984 -6.4886 -6.4886 -6.4882 -6.4882 -0.9982 -0.9982 -0.8933 -0.8933 -0.8483 -0.8483 -0.7365 -0.7365 1.7657 1.7657 1.9298 1.9298 2.1636 2.1636 2.3952 2.3952 5.2441 5.2441 5.8789 5.8789 5.9975 5.9975 6.0785 6.0785 6.0908 6.0908 6.1546 6.1546 6.1922 6.1922 6.8938 6.8938 6.9862 6.9862 7.5581 7.5581 8.2872 8.2872 8.5009 8.5009 8.7446 8.7446 8.9547 8.9547 9.3074 9.3074 10.6377 10.6377 10.6411 10.6411 11.2253 11.2253 11.3984 11.3984 11.6682 11.6682 11.6888 11.6888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0814 ( 9472 PWs) bands (ev): -33.0334 -33.0334 -33.0334 -33.0334 -32.6709 -32.6709 -32.6709 -32.6709 -14.3175 -14.3175 -14.3174 -14.3174 -13.9967 -13.9967 -13.9953 -13.9953 -13.9570 -13.9570 -13.9557 -13.9557 -13.9198 -13.9198 -13.9198 -13.9198 -13.6428 -13.6428 -13.6426 -13.6426 -13.5866 -13.5866 -13.5865 -13.5865 -6.9912 -6.9912 -6.9910 -6.9910 -6.9899 -6.9899 -6.9898 -6.9898 -6.9638 -6.9638 -6.9636 -6.9636 -6.9572 -6.9572 -6.9570 -6.9570 -6.5490 -6.5490 -6.5489 -6.5489 -6.5422 -6.5422 -6.5422 -6.5422 -6.5116 -6.5116 -6.5113 -6.5113 -6.5035 -6.5035 -6.5031 -6.5031 -6.4987 -6.4987 -6.4985 -6.4985 -6.4885 -6.4885 -6.4883 -6.4883 -0.9821 -0.9821 -0.9381 -0.9381 -0.8017 -0.8017 -0.7543 -0.7543 1.7944 1.7944 1.8698 1.8698 2.2398 2.2398 2.3490 2.3490 5.3423 5.3423 5.6075 5.6075 6.0091 6.0091 6.0417 6.0417 6.1313 6.1313 6.1653 6.1653 6.4594 6.4594 6.7629 6.7629 7.1111 7.1111 7.3855 7.3855 8.2761 8.2761 8.4255 8.4255 8.8669 8.8669 9.0627 9.0627 9.4248 9.4248 10.0203 10.0203 11.0968 11.0968 11.2538 11.2538 11.3323 11.3323 11.5416 11.5416 11.7953 11.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9471 PWs) bands (ev): -33.0338 -33.0338 -33.0338 -33.0338 -32.6713 -32.6713 -32.6713 -32.6713 -14.3155 -14.3155 -14.3153 -14.3153 -13.9953 -13.9953 -13.9924 -13.9924 -13.9539 -13.9539 -13.9514 -13.9514 -13.9194 -13.9194 -13.9194 -13.9194 -13.6394 -13.6394 -13.6385 -13.6385 -13.5863 -13.5863 -13.5844 -13.5844 -6.9987 -6.9987 -6.9974 -6.9974 -6.9818 -6.9818 -6.9813 -6.9813 -6.9662 -6.9662 -6.9651 -6.9651 -6.9583 -6.9583 -6.9564 -6.9564 -6.5575 -6.5575 -6.5560 -6.5560 -6.5331 -6.5331 -6.5327 -6.5327 -6.5150 -6.5150 -6.5089 -6.5089 -6.5071 -6.5071 -6.5032 -6.5032 -6.5009 -6.5009 -6.4997 -6.4997 -6.4918 -6.4918 -6.4896 -6.4896 -1.3261 -1.3261 -1.1822 -1.1822 -1.1264 -1.1264 -0.9637 -0.9637 2.5076 2.5076 2.6129 2.6129 2.8682 2.8682 3.0053 3.0053 4.9675 4.9675 5.1696 5.1696 5.2714 5.2714 5.3179 5.3179 5.5683 5.5683 5.8401 5.8401 5.9876 5.9876 7.0867 7.0867 7.6400 7.6400 8.1108 8.1108 8.9536 8.9536 9.8018 9.8018 9.8928 9.8928 10.3695 10.3695 10.5287 10.5287 10.6489 10.6489 10.8311 10.8311 10.8570 10.8570 10.8742 10.8742 11.0853 11.0853 11.5308 11.5308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0814 ( 9473 PWs) bands (ev): -33.0338 -33.0338 -33.0338 -33.0338 -32.6713 -32.6713 -32.6713 -32.6713 -14.3155 -14.3155 -14.3153 -14.3153 -13.9948 -13.9948 -13.9930 -13.9930 -13.9533 -13.9533 -13.9520 -13.9520 -13.9194 -13.9194 -13.9194 -13.9194 -13.6394 -13.6394 -13.6385 -13.6385 -13.5863 -13.5863 -13.5844 -13.5844 -6.9987 -6.9987 -6.9974 -6.9974 -6.9818 -6.9818 -6.9813 -6.9813 -6.9662 -6.9662 -6.9652 -6.9652 -6.9583 -6.9583 -6.9564 -6.9564 -6.5575 -6.5575 -6.5560 -6.5560 -6.5331 -6.5331 -6.5327 -6.5327 -6.5150 -6.5150 -6.5089 -6.5089 -6.5072 -6.5072 -6.5033 -6.5033 -6.5009 -6.5009 -6.4997 -6.4997 -6.4917 -6.4917 -6.4895 -6.4895 -1.3047 -1.3047 -1.2454 -1.2454 -1.0585 -1.0585 -0.9899 -0.9899 2.5276 2.5276 2.5782 2.5782 2.9105 2.9105 2.9778 2.9778 5.0551 5.0551 5.1862 5.1862 5.2348 5.2348 5.2565 5.2565 5.5585 5.5585 5.5905 5.5905 6.4220 6.4220 6.8868 6.8868 7.7185 7.7185 7.9329 7.9329 9.2106 9.2106 9.6445 9.6445 9.9366 9.9366 10.2189 10.2189 10.4121 10.4121 10.5618 10.5618 10.9683 10.9683 11.1316 11.1316 11.1538 11.1538 11.2146 11.2146 11.4353 11.4353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9464 PWs) bands (ev): -33.0328 -33.0328 -33.0328 -33.0328 -32.6702 -32.6702 -32.6702 -32.6702 -14.3200 -14.3200 -14.3198 -14.3198 -13.9996 -13.9996 -13.9966 -13.9966 -13.9561 -13.9561 -13.9539 -13.9539 -13.9291 -13.9291 -13.9290 -13.9290 -13.6424 -13.6424 -13.6411 -13.6411 -13.5981 -13.5981 -13.5951 -13.5951 -7.0008 -7.0008 -7.0007 -7.0007 -6.9779 -6.9779 -6.9746 -6.9746 -6.9653 -6.9653 -6.9604 -6.9604 -6.9577 -6.9577 -6.9572 -6.9572 -6.5586 -6.5586 -6.5586 -6.5586 -6.5282 -6.5282 -6.5265 -6.5265 -6.5155 -6.5155 -6.5102 -6.5102 -6.5041 -6.5041 -6.5036 -6.5036 -6.4990 -6.4990 -6.4974 -6.4974 -6.4874 -6.4874 -6.4870 -6.4870 -0.3662 -0.3662 -0.3475 -0.3475 -0.2996 -0.2996 -0.2790 -0.2790 1.2849 1.2849 1.3895 1.3895 1.6337 1.6337 1.7612 1.7612 4.3960 4.3960 4.6240 4.6240 4.7127 4.7127 4.9979 4.9979 6.0498 6.0498 6.5008 6.5008 6.6676 6.6676 6.7303 6.7303 7.0724 7.0724 7.3332 7.3332 8.3887 8.3887 9.2486 9.2486 9.9232 9.9232 10.5961 10.5961 10.6621 10.6621 10.7980 10.7980 10.9305 10.9305 11.1529 11.1529 11.5336 11.5336 11.5780 11.5780 11.9058 11.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0645 0.0645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0814 ( 9456 PWs) bands (ev): -33.0328 -33.0328 -33.0328 -33.0328 -32.6702 -32.6702 -32.6702 -32.6702 -14.3199 -14.3199 -14.3199 -14.3199 -13.9992 -13.9992 -13.9971 -13.9971 -13.9555 -13.9555 -13.9544 -13.9544 -13.9290 -13.9290 -13.9290 -13.9290 -13.6423 -13.6423 -13.6411 -13.6411 -13.5981 -13.5981 -13.5951 -13.5951 -7.0008 -7.0008 -7.0007 -7.0007 -6.9779 -6.9779 -6.9746 -6.9746 -6.9653 -6.9653 -6.9604 -6.9604 -6.9576 -6.9576 -6.9572 -6.9572 -6.5586 -6.5586 -6.5585 -6.5585 -6.5282 -6.5282 -6.5265 -6.5265 -6.5155 -6.5155 -6.5102 -6.5102 -6.5040 -6.5040 -6.5036 -6.5036 -6.4989 -6.4989 -6.4974 -6.4974 -6.4874 -6.4874 -6.4870 -6.4870 -0.3625 -0.3625 -0.3533 -0.3533 -0.2935 -0.2935 -0.2830 -0.2830 1.3049 1.3049 1.3563 1.3563 1.6718 1.6718 1.7361 1.7361 4.4291 4.4291 4.5226 4.5226 4.8273 4.8273 4.9498 4.9498 6.1241 6.1241 6.3314 6.3314 6.6574 6.6574 6.8885 6.8885 7.0392 7.0392 7.2952 7.2952 8.5612 8.5612 8.9639 8.9639 10.1630 10.1630 10.4682 10.4682 10.6325 10.6325 10.6632 10.6632 11.2106 11.2106 11.3372 11.3372 11.5343 11.5343 11.6086 11.6086 11.7344 11.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3523 ev ! total energy = -1031.94561925 Ry Harris-Foulkes estimate = -1031.94561925 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -587.18697214 Ry hartree contribution = 365.16303596 Ry xc contribution = -249.43323409 Ry ewald contribution = -560.48834079 Ry smearing contrib. (-TS) = -0.00010818 Ry convergence has been achieved in 13 iterations Writing output data file CaGaGe.save init_run : 2.13s CPU 2.27s WALL ( 1 calls) electrons : 96.09s CPU 97.05s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.81s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 84.31s CPU 85.05s WALL ( 14 calls) sum_band : 10.08s CPU 10.21s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.62s CPU 1.64s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 290 calls) cegterg : 82.66s CPU 83.30s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.41s WALL ( 140 calls) addusdens : 0.79s CPU 0.80s WALL ( 14 calls) Called by *egterg: h_psi : 41.46s CPU 41.94s WALL ( 913 calls) s_psi : 4.18s CPU 4.20s WALL ( 913 calls) g_psi : 0.04s CPU 0.05s WALL ( 763 calls) cdiaghg : 30.69s CPU 30.78s WALL ( 893 calls) cegterg:over : 3.32s CPU 3.32s WALL ( 763 calls) cegterg:upda : 2.39s CPU 2.33s WALL ( 763 calls) cegterg:last : 0.71s CPU 0.73s WALL ( 140 calls) cdiaghg:chol : 1.54s CPU 1.50s WALL ( 893 calls) cdiaghg:inve : 1.08s CPU 1.13s WALL ( 893 calls) cdiaghg:para : 2.34s CPU 2.33s WALL ( 1786 calls) Called by h_psi: h_psi:vloc : 33.90s CPU 34.41s WALL ( 913 calls) h_psi:vnl : 7.48s CPU 7.46s WALL ( 913 calls) add_vuspsi : 3.96s CPU 3.89s WALL ( 913 calls) General routines calbec : 4.75s CPU 4.82s WALL ( 1053 calls) fft : 0.22s CPU 0.21s WALL ( 428 calls) ffts : 0.02s CPU 0.03s WALL ( 112 calls) fftw : 38.54s CPU 39.34s WALL ( 240980 calls) interpolate : 0.08s CPU 0.08s WALL ( 112 calls) Parallel routines fft_scatter : 28.41s CPU 29.00s WALL ( 241520 calls) PWSCF : 1m42.93s CPU 1m46.90s WALL This run was terminated on: 5:48:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=