Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:56 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 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 28 16 4 1007 437 69 Max 30 17 6 1013 453 77 Sum 1039 595 187 36371 16043 2609 bravais-lattice index = 14 lattice parameter (alat) = 6.7822 a.u. unit-cell volume = 369.7029 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 6.782227 celldm(2)= 1.000000 celldm(3)= 1.368376 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 1.368376 ) 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 0.730794 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1461587), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2923174), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1461587), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2923174), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1461587), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2923174), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1461587), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2923174), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1461587), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2923174), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1461587), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2923174), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1461587), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2923174), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1461587), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2923174), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1461587), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2923174), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1461587), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2923174), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 36371 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 16043 G-vectors FFT dimensions: ( 30, 30, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 116, 46) NL pseudopotentials 0.09 Mb ( 58, 98) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1008) G-vector shells 0.00 Mb ( 490) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 116, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.14 Mb ( 98, 2, 46) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 37.99510, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 5.5 secs total energy = -208.35226124 Ry Harris-Foulkes estimate = -209.00927673 Ry estimated scf accuracy < 0.96058973 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 5.0 total cpu time spent up to now is 8.5 secs total energy = -208.66667608 Ry Harris-Foulkes estimate = -209.06940987 Ry estimated scf accuracy < 0.79229908 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.6 total cpu time spent up to now is 10.2 secs total energy = -208.72568329 Ry Harris-Foulkes estimate = -208.76146383 Ry estimated scf accuracy < 0.06190812 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.8 total cpu time spent up to now is 13.3 secs total energy = -208.82891897 Ry Harris-Foulkes estimate = -208.87610166 Ry estimated scf accuracy < 0.12383545 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.3 total cpu time spent up to now is 14.8 secs total energy = -208.82476684 Ry Harris-Foulkes estimate = -208.83473493 Ry estimated scf accuracy < 0.03412792 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 3.9 total cpu time spent up to now is 17.1 secs total energy = -208.83613426 Ry Harris-Foulkes estimate = -208.83624025 Ry estimated scf accuracy < 0.00038756 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.02E-06, avg # of iterations = 6.2 total cpu time spent up to now is 20.5 secs total energy = -208.83656317 Ry Harris-Foulkes estimate = -208.83651351 Ry estimated scf accuracy < 0.00011171 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.94E-07, avg # of iterations = 4.4 total cpu time spent up to now is 22.6 secs total energy = -208.83649778 Ry Harris-Foulkes estimate = -208.83658195 Ry estimated scf accuracy < 0.00029440 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 1.1 total cpu time spent up to now is 24.0 secs total energy = -208.83646996 Ry Harris-Foulkes estimate = -208.83650579 Ry estimated scf accuracy < 0.00012658 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 2.4 total cpu time spent up to now is 25.7 secs total energy = -208.83647876 Ry Harris-Foulkes estimate = -208.83648197 Ry estimated scf accuracy < 0.00002732 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 27.5 secs total energy = -208.83647690 Ry Harris-Foulkes estimate = -208.83648140 Ry estimated scf accuracy < 0.00001441 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 3.2 total cpu time spent up to now is 29.4 secs total energy = -208.83647883 Ry Harris-Foulkes estimate = -208.83647923 Ry estimated scf accuracy < 0.00000192 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 3.8 total cpu time spent up to now is 31.5 secs total energy = -208.83647913 Ry Harris-Foulkes estimate = -208.83647933 Ry estimated scf accuracy < 0.00000040 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 4.1 total cpu time spent up to now is 33.9 secs total energy = -208.83647930 Ry Harris-Foulkes estimate = -208.83647933 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 2.7 total cpu time spent up to now is 35.7 secs total energy = -208.83647931 Ry Harris-Foulkes estimate = -208.83647931 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-11, avg # of iterations = 3.5 total cpu time spent up to now is 37.8 secs total energy = -208.83647931 Ry Harris-Foulkes estimate = -208.83647931 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-11, avg # of iterations = 2.0 total cpu time spent up to now is 39.4 secs total energy = -208.83647931 Ry Harris-Foulkes estimate = -208.83647931 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 1.8 total cpu time spent up to now is 40.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2055 PWs) bands (ev): -29.5967 -29.5967 -14.7931 -14.7931 -13.0058 -13.0058 -11.2628 -11.2628 -10.7174 -10.7174 -10.4421 -10.4421 -9.8414 -9.8414 -8.7785 -8.7785 -3.4433 -3.4433 0.1223 0.1223 2.6488 2.6488 2.6659 2.6659 3.8170 3.8170 4.0438 4.0438 4.0648 4.0648 5.6881 5.6881 7.2989 7.2989 7.3223 7.3223 7.4101 7.4101 7.4446 7.4446 12.3334 12.3334 13.5067 13.5067 15.9233 15.9279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1462 ( 2030 PWs) bands (ev): -29.5964 -29.5964 -14.8167 -14.8167 -12.9181 -12.9181 -11.2106 -11.2106 -10.7274 -10.7274 -10.4416 -10.4416 -10.0278 -10.0278 -8.8967 -8.8967 -2.8830 -2.8830 0.5415 0.5415 2.7530 2.7530 2.7703 2.7703 2.8907 2.8907 3.8981 3.8981 3.9186 3.9186 5.0844 5.0844 7.0788 7.0788 7.1028 7.1028 7.6357 7.6357 7.6698 7.6698 13.0576 13.0576 13.9185 13.9185 16.1126 16.1205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2923 ( 2012 PWs) bands (ev): -29.5958 -29.5958 -14.8530 -14.8530 -12.7616 -12.7616 -11.1163 -11.1163 -10.7630 -10.7630 -10.4410 -10.4410 -10.3048 -10.3048 -9.0927 -9.0927 -1.5647 -1.5647 1.1118 1.1118 1.5310 1.5310 3.0153 3.0153 3.0332 3.0332 3.5697 3.5697 3.5897 3.5897 3.8321 3.8321 6.9167 6.9167 6.9388 6.9388 7.8069 7.8069 7.8433 7.8433 13.9420 13.9420 14.9340 14.9340 16.4500 16.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2021 PWs) bands (ev): -29.5883 -29.5883 -14.7405 -14.7405 -12.8789 -12.8789 -11.4284 -11.4284 -10.7312 -10.7312 -10.4595 -10.4595 -9.8973 -9.8973 -8.9332 -8.9332 -3.2637 -3.2637 -0.1073 -0.1073 2.6454 2.6454 2.9638 2.9638 3.8305 3.8305 3.8496 3.8496 4.0591 4.0591 5.6533 5.6533 7.1377 7.1377 7.5164 7.5164 7.5381 7.5381 7.6107 7.6107 12.5407 12.5407 13.6701 13.6701 15.9748 15.9752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1462 ( 2026 PWs) bands (ev): -29.5880 -29.5880 -14.7412 -14.7412 -12.8466 -12.8466 -11.3713 -11.3713 -10.7364 -10.7364 -10.4556 -10.4556 -10.0442 -10.0442 -9.0548 -9.0548 -2.7339 -2.7339 0.3197 0.3197 2.7422 2.7422 2.9258 2.9258 3.0713 3.0713 3.7147 3.7147 3.8931 3.8931 5.0600 5.0600 7.1182 7.1182 7.3732 7.3732 7.5555 7.5555 7.7801 7.7801 13.2352 13.2352 14.0371 14.0371 16.2295 16.2388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2923 ( 2020 PWs) bands (ev): -29.5875 -29.5875 -14.7425 -14.7425 -12.7892 -12.7892 -11.2671 -11.2671 -10.7480 -10.7480 -10.4312 -10.4312 -10.2884 -10.2884 -9.2550 -9.2550 -1.4838 -1.4838 1.2174 1.2174 1.3395 1.3395 3.0034 3.0034 3.1664 3.1664 3.3940 3.3940 3.5036 3.5036 3.9925 3.9925 7.0794 7.0794 7.2499 7.2499 7.6199 7.6199 7.9111 7.9111 14.0151 14.0151 15.0172 15.0172 16.5711 16.5711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2031 PWs) bands (ev): -29.5681 -29.5681 -14.5859 -14.5859 -12.5106 -12.5106 -11.8854 -11.8854 -10.7466 -10.7466 -10.4714 -10.4714 -10.0757 -10.0757 -9.3253 -9.3253 -2.7993 -2.7993 -0.5817 -0.5817 2.6151 2.6151 3.4361 3.4361 3.4530 3.4530 3.8641 3.8641 4.1951 4.1951 5.5627 5.5627 6.7865 6.7865 7.8153 7.8153 7.8300 7.8300 8.2417 8.2417 13.0378 13.0378 13.8266 13.8266 15.6760 15.6760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1462 ( 2008 PWs) bands (ev): -29.5678 -29.5678 -14.5315 -14.5315 -12.6313 -12.6313 -11.8007 -11.8007 -10.7651 -10.7651 -10.4985 -10.4985 -10.0741 -10.0741 -9.4388 -9.4388 -2.3405 -2.3405 -0.1434 -0.1434 2.6717 2.6717 3.0504 3.0504 3.3712 3.3712 3.5513 3.5513 3.9346 3.9346 5.0135 5.0135 6.8949 6.8949 7.7312 7.7312 7.8503 7.8503 8.2065 8.2065 13.6664 13.6664 14.1523 14.1523 16.1603 16.1604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2923 ( 2013 PWs) bands (ev): -29.5675 -29.5675 -14.4309 -14.4309 -12.8241 -12.8241 -11.6757 -11.6757 -10.7616 -10.7616 -10.4804 -10.4804 -10.2211 -10.2211 -9.5609 -9.5609 -1.2606 -1.2606 0.9017 0.9017 1.5230 1.5230 2.8050 2.8050 3.0524 3.0524 3.1980 3.1980 3.7182 3.7182 4.3070 4.3070 7.1601 7.1601 7.4763 7.4763 7.9115 7.9115 8.1446 8.1446 14.2761 14.2761 15.1283 15.1283 16.8345 16.8346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1993 PWs) bands (ev): -29.5477 -29.5477 -14.3633 -14.3633 -12.4130 -12.4130 -11.9410 -11.9410 -10.7891 -10.7891 -10.4946 -10.4946 -10.4259 -10.4259 -9.6790 -9.6790 -2.2154 -2.2154 -1.0898 -1.0898 2.5823 2.5823 3.1364 3.1364 3.5039 3.5039 3.9755 3.9755 4.3931 4.3931 5.4824 5.4824 6.9690 6.9690 7.8831 7.8831 8.1114 8.1114 8.8050 8.8050 13.6296 13.6296 13.7116 13.7116 15.0275 15.0275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1462 ( 2011 PWs) bands (ev): -29.5475 -29.5475 -14.2510 -14.2510 -12.4502 -12.4502 -12.1380 -12.1380 -10.8852 -10.8852 -10.6203 -10.6203 -10.0584 -10.0584 -9.8028 -9.8028 -1.8283 -1.8283 -0.6486 -0.6486 2.5546 2.5546 3.1526 3.1526 3.2496 3.2496 3.6639 3.6639 3.9650 3.9650 5.0307 5.0307 7.0479 7.0479 7.7767 7.7767 8.1696 8.1696 8.7391 8.7391 13.9548 13.9548 14.3052 14.3052 15.6106 15.6106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2923 ( 2018 PWs) bands (ev): -29.5473 -29.5473 -13.9965 -13.9965 -12.8047 -12.8047 -12.2132 -12.2132 -10.8201 -10.8201 -10.5921 -10.5921 -10.3236 -10.3236 -9.6098 -9.6098 -0.9524 -0.9524 0.4381 0.4381 1.9290 1.9290 2.5127 2.5127 2.7545 2.7545 3.1764 3.1764 3.9411 3.9411 4.4731 4.4731 7.2562 7.2562 7.5308 7.5308 8.3094 8.3094 8.5871 8.5871 14.6418 14.6418 15.1993 15.1993 16.3921 16.3921 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 0.2040 0.2040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1992 PWs) bands (ev): -29.5392 -29.5392 -14.2300 -14.2300 -12.6697 -12.6697 -11.3408 -11.3408 -11.1500 -11.1500 -10.7046 -10.7046 -10.4289 -10.4289 -9.7843 -9.7843 -1.7513 -1.7513 -1.5044 -1.5044 2.5681 2.5681 3.0204 3.0204 3.4252 3.4252 4.0508 4.0508 4.4767 4.4767 5.4661 5.4661 7.1957 7.1957 7.8239 7.8239 8.2396 8.2396 9.0270 9.0270 13.5134 13.5134 14.2547 14.2547 14.4483 14.4483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1462 ( 2004 PWs) bands (ev): -29.5391 -29.5391 -14.0882 -14.0882 -12.6375 -12.6375 -11.9529 -11.9529 -11.0701 -11.0701 -10.6781 -10.6781 -10.0302 -10.0302 -9.9350 -9.9350 -1.4483 -1.4483 -1.0101 -1.0101 2.4921 2.4921 3.0908 3.0908 3.4235 3.4235 3.5476 3.5476 3.9434 3.9434 5.0824 5.0824 7.2371 7.2371 7.7422 7.7422 8.2945 8.2945 8.9610 8.9610 13.8349 13.8349 14.8290 14.8290 15.0691 15.0691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2923 ( 2020 PWs) bands (ev): -29.5389 -29.5389 -13.7206 -13.7206 -12.7296 -12.7296 -12.5824 -12.5824 -10.8694 -10.8694 -10.6601 -10.6601 -10.3974 -10.3974 -9.5610 -9.5610 -0.7549 -0.7549 0.1864 0.1864 2.2653 2.2653 2.3967 2.3967 2.4739 2.4739 3.1765 3.1765 3.9775 3.9775 4.5170 4.5170 7.3353 7.3353 7.5972 7.5972 8.4178 8.4178 8.8201 8.8201 14.7098 14.7098 15.6347 15.6347 15.6810 15.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2027 PWs) bands (ev): -29.5740 -29.5740 -14.6344 -14.6344 -12.6313 -12.6313 -11.7570 -11.7570 -10.7349 -10.7349 -10.4674 -10.4674 -10.0041 -10.0041 -9.2185 -9.2185 -2.9435 -2.9435 -0.4424 -0.4424 2.5275 2.5275 3.4596 3.4596 3.5544 3.5544 3.9266 3.9266 4.0759 4.0759 5.5942 5.5942 6.7476 6.7476 7.6956 7.6956 7.7992 7.7992 8.1241 8.1241 12.8816 12.8816 13.8037 13.8037 15.8194 15.8194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1462 ( 2011 PWs) bands (ev): -29.5737 -29.5737 -14.5970 -14.5970 -12.6983 -12.6983 -11.6872 -11.6872 -10.7426 -10.7426 -10.4729 -10.4729 -10.0753 -10.0753 -9.3252 -9.3252 -2.4645 -2.4645 -0.0061 -0.0061 2.5821 2.5821 3.0655 3.0655 3.4803 3.4803 3.5216 3.5216 3.9009 3.9009 5.0330 5.0330 6.8487 6.8487 7.6094 7.6094 7.8040 7.8040 8.1230 8.1230 13.5307 13.5307 14.1333 14.1333 16.2503 16.2504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2923 ( 2023 PWs) bands (ev): -29.5734 -29.5734 -14.5307 -14.5307 -12.8124 -12.8124 -11.5498 -11.5498 -10.7825 -10.7825 -10.4729 -10.4729 -10.1910 -10.1910 -9.4905 -9.4905 -1.3322 -1.3322 1.0344 1.0344 1.4113 1.4113 2.8621 2.8621 3.1304 3.1304 3.1941 3.1941 3.6740 3.6740 4.2732 4.2732 7.0871 7.0871 7.3901 7.3901 7.7970 7.7970 8.1339 8.1339 14.1811 14.1811 15.1048 15.1048 16.7453 16.7453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2010 PWs) bands (ev): -29.5537 -29.5537 -14.4249 -14.4249 -12.3041 -12.3041 -12.1592 -12.1592 -10.7282 -10.7282 -10.4500 -10.4500 -10.2304 -10.2304 -9.6620 -9.6620 -2.4284 -2.4284 -0.8903 -0.8903 2.2831 2.2831 3.2758 3.2758 3.9680 3.9680 3.9885 3.9885 4.2522 4.2522 5.5369 5.5369 6.5380 6.5380 7.7002 7.7002 8.2210 8.2210 8.7672 8.7672 13.4170 13.4170 13.6770 13.6770 15.2819 15.2819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1462 ( 2008 PWs) bands (ev): -29.5535 -29.5535 -14.3350 -14.3350 -12.4182 -12.4182 -12.1858 -12.1858 -10.8018 -10.8018 -10.5420 -10.5420 -10.0908 -10.0908 -9.6938 -9.6938 -2.0187 -2.0187 -0.4533 -0.4533 2.3319 2.3319 3.1740 3.1740 3.2757 3.2757 3.9044 3.9044 4.0561 4.0561 5.0807 5.0807 6.6415 6.6415 7.5759 7.5759 8.2759 8.2759 8.7120 8.7120 13.9186 13.9186 14.1142 14.1142 15.8539 15.8540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2923 ( 2016 PWs) bands (ev): -29.5532 -29.5532 -14.1472 -14.1472 -12.7818 -12.7818 -12.0300 -12.0300 -10.9779 -10.9779 -10.5932 -10.5932 -10.0487 -10.0487 -9.6582 -9.6582 -1.0601 -1.0601 0.5898 0.5898 1.7324 1.7324 2.5858 2.5858 2.8854 2.8854 3.0154 3.0154 4.0508 4.0508 4.6820 4.6820 6.9105 6.9105 7.2775 7.2775 8.4105 8.4105 8.5745 8.5745 14.5023 14.5023 15.1409 15.1409 16.7891 16.7892 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 0.3923 0.3923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2005 PWs) bands (ev): -29.5392 -29.5392 -14.1843 -14.1843 -12.7786 -12.7786 -11.5310 -11.5310 -10.8674 -10.8674 -10.6079 -10.6079 -10.4174 -10.4174 -9.9192 -9.9192 -1.8907 -1.8907 -1.3352 -1.3352 2.0766 2.0766 3.1092 3.1092 4.0678 4.0678 4.1146 4.1146 4.4100 4.4100 5.5644 5.5644 6.7169 6.7169 7.5119 7.5119 8.5431 8.5431 9.1726 9.1726 13.3815 13.3815 14.0259 14.0259 14.6603 14.6603 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 0.8668 0.8668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1462 ( 2003 PWs) bands (ev): -29.5391 -29.5391 -14.0522 -14.0522 -12.7092 -12.7092 -11.9688 -11.9688 -11.0597 -11.0597 -10.6293 -10.6293 -10.0525 -10.0525 -9.9126 -9.9126 -1.5399 -1.5399 -0.8957 -0.8957 2.1496 2.1496 3.0223 3.0223 3.4243 3.4243 3.8977 3.8977 4.1971 4.1971 5.2275 5.2275 6.7763 6.7763 7.4012 7.4012 8.5965 8.5965 9.1153 9.1153 13.7152 13.7152 14.6352 14.6352 15.2789 15.2789 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 0.1140 0.1140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2923 ( 2015 PWs) bands (ev): -29.5390 -29.5390 -13.7247 -13.7247 -12.6942 -12.6942 -12.5200 -12.5200 -11.2390 -11.2390 -10.6768 -10.6768 -10.0641 -10.0641 -9.5887 -9.5887 -0.7550 -0.7550 0.1830 0.1830 2.1003 2.1003 2.3710 2.3710 2.5992 2.5992 2.8922 2.8922 4.3416 4.3416 4.8649 4.8649 6.9301 6.9301 7.1866 7.1866 8.7204 8.7204 8.9831 8.9831 14.6115 14.6115 15.4309 15.4310 16.0474 16.0474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1985 PWs) bands (ev): -29.5392 -29.5392 -14.1330 -14.1330 -12.8878 -12.8878 -11.6236 -11.6236 -10.7000 -10.7000 -10.4052 -10.4052 -10.3763 -10.3763 -10.1764 -10.1764 -1.9743 -1.9743 -1.2190 -1.2190 1.7809 1.7809 3.2024 3.2024 4.1198 4.1198 4.3072 4.3072 4.7273 4.7273 5.6890 5.6890 6.2040 6.2040 7.2124 7.2124 8.7592 8.7592 9.2789 9.2789 13.2582 13.2582 13.8896 13.8896 14.7787 14.7787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1462 ( 2010 PWs) bands (ev): -29.5392 -29.5392 -14.0131 -14.0131 -12.7772 -12.7772 -12.0052 -12.0052 -10.9679 -10.9679 -10.6664 -10.6664 -10.0677 -10.0677 -9.8789 -9.8789 -1.6091 -1.6091 -0.8010 -0.8010 1.8897 1.8897 3.0600 3.0600 3.4434 3.4434 3.8459 3.8459 4.7361 4.7361 5.4293 5.4293 6.2830 6.2830 7.0764 7.0764 8.8076 8.8076 9.2291 9.2291 13.6022 13.6022 14.5177 14.5177 15.4125 15.4125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2923 ( 2011 PWs) bands (ev): -29.5390 -29.5390 -13.7300 -13.7300 -12.5914 -12.5914 -12.5177 -12.5177 -11.4682 -11.4682 -10.7215 -10.7215 -9.8001 -9.8001 -9.6653 -9.6653 -0.7569 -0.7569 0.1844 0.1844 1.9513 1.9513 2.3837 2.3837 2.6743 2.6743 2.7166 2.7166 4.6434 4.6434 5.3066 5.3066 6.4964 6.4964 6.7949 6.7949 8.9256 8.9256 9.1071 9.1071 14.5183 14.5183 15.3606 15.3606 16.4829 16.5729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2004 PWs) bands (ev): -29.5333 -29.5333 -13.8630 -13.8630 -13.2817 -13.2817 -11.0189 -11.0189 -10.9666 -10.9666 -10.5763 -10.5763 -10.3768 -10.3768 -10.3577 -10.3577 -1.6455 -1.6455 -1.4749 -1.4749 1.5589 1.5589 3.1879 3.1879 4.1783 4.1783 4.3229 4.3229 5.0745 5.0745 5.9517 5.9517 6.0634 6.0634 6.7936 6.7936 8.9956 8.9956 9.4721 9.4721 13.0362 13.0362 14.2396 14.2396 14.4067 14.4067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1462 ( 2006 PWs) bands (ev): -29.5332 -29.5332 -13.7283 -13.7283 -13.1663 -13.1663 -11.6494 -11.6494 -11.2549 -11.2549 -10.7441 -10.7441 -10.0391 -10.0391 -9.9174 -9.9174 -1.2995 -1.2995 -1.0687 -1.0687 1.6978 1.6978 3.0166 3.0166 3.5580 3.5580 3.7520 3.7520 5.1005 5.1005 5.7658 5.7658 6.1019 6.1019 6.6726 6.6726 9.0380 9.0380 9.4268 9.4268 13.3963 13.3963 14.8795 14.8795 15.0620 15.0620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2923 ( 2001 PWs) bands (ev): -29.5331 -29.5331 -13.3867 -13.3867 -12.8952 -12.8952 -12.3765 -12.3765 -11.8049 -11.8049 -10.7784 -10.7784 -9.7679 -9.7679 -9.5843 -9.5843 -0.4985 -0.4985 -0.1125 -0.1125 2.0491 2.0491 2.3502 2.3502 2.5056 2.5056 2.6079 2.6079 5.0865 5.0865 5.6335 5.6335 6.1634 6.1634 6.5246 6.5246 9.1442 9.1442 9.3154 9.3154 14.4064 14.4064 15.8092 15.8092 15.9303 15.9303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5686 ev ! total energy = -208.83647930 Ry Harris-Foulkes estimate = -208.83647931 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.24101773 Ry hartree contribution = 48.87832456 Ry xc contribution = -45.67376003 Ry ewald contribution = -159.79980496 Ry smearing contrib. (-TS) = -0.00022115 Ry convergence has been achieved in 18 iterations Writing output data file CaxHOx4.save init_run : 0.79s CPU 1.10s WALL ( 1 calls) electrons : 36.33s CPU 38.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.72s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.35s CPU 33.18s WALL ( 18 calls) sum_band : 4.44s CPU 4.50s WALL ( 18 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.05s CPU 0.04s WALL ( 19 calls) newd : 0.46s CPU 0.45s WALL ( 19 calls) mix_rho : 0.02s CPU 0.03s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 1110 calls) cegterg : 30.82s CPU 31.27s WALL ( 540 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.73s WALL ( 540 calls) addusdens : 0.28s CPU 0.28s WALL ( 18 calls) Called by *egterg: h_psi : 16.72s CPU 17.43s WALL ( 2461 calls) s_psi : 0.66s CPU 0.66s WALL ( 2461 calls) g_psi : 0.01s CPU 0.03s WALL ( 1891 calls) cdiaghg : 11.50s CPU 11.37s WALL ( 2431 calls) cegterg:over : 0.83s CPU 0.78s WALL ( 1891 calls) cegterg:upda : 0.56s CPU 0.53s WALL ( 1891 calls) cegterg:last : 0.24s CPU 0.27s WALL ( 584 calls) cdiaghg:chol : 0.50s CPU 0.60s WALL ( 2431 calls) cdiaghg:inve : 0.34s CPU 0.38s WALL ( 2431 calls) cdiaghg:para : 0.47s CPU 0.64s WALL ( 4862 calls) Called by h_psi: h_psi:vloc : 15.00s CPU 15.60s WALL ( 2461 calls) h_psi:vnl : 1.71s CPU 1.80s WALL ( 2461 calls) add_vuspsi : 0.78s CPU 0.83s WALL ( 2461 calls) General routines calbec : 1.20s CPU 1.28s WALL ( 3001 calls) fft : 0.08s CPU 0.10s WALL ( 573 calls) ffts : 0.03s CPU 0.02s WALL ( 148 calls) fftw : 16.91s CPU 17.50s WALL ( 319684 calls) interpolate : 0.05s CPU 0.04s WALL ( 148 calls) Parallel routines fft_scatter : 7.14s CPU 7.50s WALL ( 320405 calls) PWSCF : 39.16s CPU 45.09s WALL This run was terminated on: 16:39:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=