Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:11 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 96 22 6 9202 1053 160 Max 97 23 7 9215 1077 167 Sum 3463 823 241 331385 38331 5905 bravais-lattice index = 14 lattice parameter (alat) = 8.8836 a.u. unit-cell volume = 1214.3053 (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 = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.883602 celldm(2)= 1.000000 celldm(3)= 2.000000 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 2.000000 ) 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 0.500000 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) Ba 10.00 137.32700 Ba( 1.00) Cd 12.00 112.41100 Cd( 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 ) ( -1.0000000 ) 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 ) ( 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 ) 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 ) ( -1.0000000 ) 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 ) ( -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 ) 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 ) ( 1.0000000 ) 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 ) ( 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 ) 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 ) ( 1.0000000 ) 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 ) ( -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 ) 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 ) ( 1.0000000 ) 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 ) ( 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 ) 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 ) ( -1.0000000 ) 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 ) ( -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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1666667), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1666667), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1666667), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1666667), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1666667), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1666667), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1666667), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 331385 G-vectors FFT dimensions: ( 72, 72, 144) Smooth grid: 38331 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 296, 62) NL pseudopotentials 0.37 Mb ( 148, 166) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9215) G-vector shells 0.01 Mb ( 1926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 296, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 166, 2, 62) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 51.95679, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 5.5 total cpu time spent up to now is 11.0 secs total energy = -350.06494371 Ry Harris-Foulkes estimate = -350.11359935 Ry estimated scf accuracy < 0.10109324 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 4.0 total cpu time spent up to now is 14.5 secs total energy = -350.08293716 Ry Harris-Foulkes estimate = -350.10645649 Ry estimated scf accuracy < 0.04032743 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 3.6 total cpu time spent up to now is 17.5 secs total energy = -350.09320664 Ry Harris-Foulkes estimate = -350.09335665 Ry estimated scf accuracy < 0.00137746 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 7.9 total cpu time spent up to now is 22.2 secs total energy = -350.09366377 Ry Harris-Foulkes estimate = -350.09378009 Ry estimated scf accuracy < 0.00025736 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-07, avg # of iterations = 3.1 total cpu time spent up to now is 25.2 secs total energy = -350.09370191 Ry Harris-Foulkes estimate = -350.09371102 Ry estimated scf accuracy < 0.00002800 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-08, avg # of iterations = 4.1 total cpu time spent up to now is 28.3 secs total energy = -350.09370931 Ry Harris-Foulkes estimate = -350.09370988 Ry estimated scf accuracy < 0.00000269 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-09, avg # of iterations = 3.2 total cpu time spent up to now is 31.5 secs total energy = -350.09371012 Ry Harris-Foulkes estimate = -350.09371008 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 4.8 total cpu time spent up to now is 35.2 secs total energy = -350.09371016 Ry Harris-Foulkes estimate = -350.09371016 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 3.2 total cpu time spent up to now is 38.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4769 PWs) bands (ev): -19.6698 -19.6698 -19.6603 -19.6603 -6.3560 -6.3560 -6.2784 -6.2784 -4.5309 -4.5309 -4.2789 -4.2789 -4.2263 -4.2263 -4.1980 -4.1980 -1.2688 -1.2688 -1.1115 -1.1115 -1.0206 -1.0206 -0.9783 -0.9783 -0.6468 -0.6468 -0.5025 -0.5025 -0.3795 -0.3795 -0.3433 -0.3433 -0.2803 -0.2803 -0.2317 -0.2317 0.1305 0.1305 0.7259 0.7259 5.3674 5.3674 7.7621 7.7621 7.8646 7.8646 8.1416 8.1416 8.3858 8.3858 8.5047 8.5047 8.5943 8.5943 8.7729 8.7729 8.9423 8.9423 9.8472 9.8472 9.9176 9.9176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2394 0.2394 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 4763 PWs) bands (ev): -19.6674 -19.6674 -19.6627 -19.6627 -6.3354 -6.3354 -6.2967 -6.2967 -4.4763 -4.4763 -4.3511 -4.3511 -4.2193 -4.2193 -4.2051 -4.2051 -1.2141 -1.2141 -1.1383 -1.1383 -1.0101 -1.0101 -0.9890 -0.9890 -0.6034 -0.6034 -0.5311 -0.5311 -0.3703 -0.3703 -0.3523 -0.3523 -0.2681 -0.2681 -0.2438 -0.2438 0.2445 0.2445 0.5402 0.5402 5.8305 5.8305 6.9515 6.9515 7.9127 7.9127 8.0232 8.0232 8.3029 8.3029 8.4435 8.4435 8.5637 8.5637 8.6450 8.6450 9.8443 9.8443 10.1175 10.1175 10.1985 10.1985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9929 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4815 PWs) bands (ev): -19.6667 -19.6667 -19.6575 -19.6575 -6.3614 -6.3614 -6.2948 -6.2948 -4.5217 -4.5217 -4.3044 -4.3044 -4.2602 -4.2602 -4.2343 -4.2343 -1.2165 -1.2165 -1.1517 -1.1517 -0.9850 -0.9850 -0.9775 -0.9775 -0.5988 -0.5988 -0.5327 -0.5327 -0.3414 -0.3414 -0.3323 -0.3323 -0.2702 -0.2702 -0.2426 -0.2426 0.2421 0.2421 0.7888 0.7888 5.6639 5.6639 6.4521 6.4521 6.7579 6.7579 7.7279 7.7279 7.9584 7.9584 8.0114 8.0114 8.9942 8.9942 9.2727 9.2727 9.8709 9.8709 10.0302 10.0302 10.7948 10.7950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1667 ( 4814 PWs) bands (ev): -19.6644 -19.6644 -19.6598 -19.6598 -6.3437 -6.3437 -6.3104 -6.3104 -4.4722 -4.4722 -4.3618 -4.3618 -4.2577 -4.2577 -4.2426 -4.2426 -1.1910 -1.1910 -1.1598 -1.1598 -0.9855 -0.9855 -0.9816 -0.9816 -0.5748 -0.5748 -0.5424 -0.5424 -0.3400 -0.3400 -0.3354 -0.3354 -0.2644 -0.2644 -0.2504 -0.2504 0.3598 0.3598 0.6325 0.6325 5.9851 5.9851 6.4702 6.4702 6.7022 6.7022 7.3138 7.3138 7.8013 7.8013 7.9296 7.9296 9.3364 9.3364 9.6204 9.6204 9.9116 9.9116 10.1148 10.1148 10.5468 10.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4815 PWs) bands (ev): -19.6597 -19.6597 -19.6510 -19.6510 -6.3763 -6.3763 -6.3325 -6.3325 -4.5050 -4.5050 -4.4083 -4.4083 -4.3068 -4.3068 -4.2747 -4.2747 -1.1924 -1.1924 -1.1493 -1.1493 -0.9594 -0.9594 -0.9574 -0.9574 -0.5461 -0.5461 -0.5210 -0.5210 -0.2988 -0.2988 -0.2942 -0.2942 -0.2629 -0.2629 -0.2415 -0.2415 0.6027 0.6027 0.9569 0.9569 4.8927 4.8927 5.3715 5.3715 6.4093 6.4093 7.1313 7.1313 7.5865 7.5865 7.7374 7.7374 8.7693 8.7693 9.0170 9.0170 9.7767 9.7767 10.9128 10.9128 11.6514 11.6516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1667 ( 4799 PWs) bands (ev): -19.6575 -19.6575 -19.6532 -19.6532 -6.3645 -6.3645 -6.3426 -6.3426 -4.4716 -4.4716 -4.4186 -4.4186 -4.3123 -4.3123 -4.3007 -4.3007 -1.1812 -1.1812 -1.1596 -1.1596 -0.9596 -0.9596 -0.9579 -0.9579 -0.5395 -0.5395 -0.5267 -0.5267 -0.2968 -0.2968 -0.2947 -0.2947 -0.2596 -0.2596 -0.2487 -0.2487 0.6967 0.6967 0.8736 0.8736 4.9637 4.9637 5.1770 5.1770 6.7924 6.7924 7.2447 7.2447 7.4117 7.4117 7.4981 7.4981 8.8999 8.8999 8.9792 8.9792 9.8958 9.8958 10.4775 10.4775 11.2858 11.2858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4833 PWs) bands (ev): -19.6541 -19.6541 -19.6458 -19.6458 -6.3909 -6.3909 -6.3637 -6.3637 -4.5037 -4.5037 -4.4873 -4.4873 -4.3466 -4.3466 -4.2800 -4.2800 -1.2032 -1.2032 -1.1305 -1.1305 -0.9600 -0.9600 -0.9272 -0.9272 -0.5351 -0.5351 -0.4874 -0.4874 -0.2838 -0.2838 -0.2613 -0.2613 -0.2544 -0.2544 -0.2236 -0.2236 0.9715 0.9715 1.2535 1.2535 3.7662 3.7662 4.5724 4.5724 6.6904 6.6904 7.0921 7.0921 7.4260 7.4260 7.7296 7.7296 8.3641 8.3641 8.4304 8.4304 10.3461 10.3462 11.2353 11.2353 11.4297 11.4298 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 0.6091 0.6091 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1667 ( 4801 PWs) bands (ev): -19.6520 -19.6520 -19.6479 -19.6479 -6.3833 -6.3833 -6.3697 -6.3697 -4.4896 -4.4896 -4.4824 -4.4824 -4.3432 -4.3432 -4.3088 -4.3088 -1.1844 -1.1844 -1.1481 -1.1481 -0.9522 -0.9522 -0.9359 -0.9359 -0.5235 -0.5235 -0.4997 -0.4997 -0.2778 -0.2778 -0.2657 -0.2657 -0.2497 -0.2497 -0.2336 -0.2336 1.0465 1.0465 1.1874 1.1874 3.9296 3.9296 4.3221 4.3221 6.8497 6.8497 7.2116 7.2116 7.3881 7.3881 7.6757 7.6757 8.4755 8.4755 8.5790 8.5790 9.9251 9.9251 9.9975 9.9975 12.0092 12.0092 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4809 PWs) bands (ev): -19.6616 -19.6616 -19.6528 -19.6528 -6.3718 -6.3718 -6.3217 -6.3217 -4.5074 -4.5074 -4.3735 -4.3735 -4.2910 -4.2910 -4.2783 -4.2783 -1.2058 -1.2058 -1.1311 -1.1311 -0.9731 -0.9731 -0.9593 -0.9593 -0.6006 -0.6006 -0.4828 -0.4828 -0.3222 -0.3222 -0.2983 -0.2983 -0.2554 -0.2554 -0.2532 -0.2532 0.4864 0.4864 0.9027 0.9027 5.4724 5.4724 5.5487 5.5487 6.1925 6.1925 7.2738 7.2738 7.3468 7.3468 7.7991 7.7991 9.2225 9.2225 9.2613 9.2613 9.9144 9.9144 10.4992 10.4992 11.2700 11.2701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1667 ( 4798 PWs) bands (ev): -19.6594 -19.6594 -19.6550 -19.6550 -6.3583 -6.3583 -6.3333 -6.3333 -4.4679 -4.4679 -4.3935 -4.3935 -4.3017 -4.3017 -4.2965 -4.2965 -1.2027 -1.2027 -1.1316 -1.1316 -0.9717 -0.9717 -0.9616 -0.9616 -0.5989 -0.5989 -0.4800 -0.4800 -0.3207 -0.3207 -0.2993 -0.2993 -0.2570 -0.2570 -0.2556 -0.2556 0.5896 0.5896 0.8001 0.8001 5.4586 5.4586 5.5079 5.5079 6.4826 6.4826 7.0451 7.0451 7.4311 7.4311 7.6302 7.6302 9.2138 9.2138 9.7601 9.7601 9.8563 9.8563 10.2046 10.2046 10.6112 10.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4797 PWs) bands (ev): -19.6553 -19.6553 -19.6470 -19.6470 -6.3870 -6.3870 -6.3554 -6.3554 -4.4942 -4.4942 -4.4567 -4.4567 -4.3508 -4.3508 -4.2960 -4.2960 -1.2251 -1.2251 -1.0759 -1.0759 -0.9530 -0.9530 -0.9475 -0.9475 -0.6324 -0.6324 -0.4103 -0.4103 -0.2910 -0.2910 -0.2774 -0.2774 -0.2564 -0.2564 -0.2335 -0.2335 0.9210 0.9210 1.1125 1.1125 4.2829 4.2829 4.6347 4.6347 6.6488 6.6488 6.8417 6.8417 6.9809 6.9809 7.6511 7.6511 8.7237 8.7237 9.4038 9.4038 10.3773 10.3773 10.4888 10.4888 11.0336 11.0336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1667 ( 4799 PWs) bands (ev): -19.6532 -19.6532 -19.6491 -19.6491 -6.3783 -6.3783 -6.3625 -6.3625 -4.4718 -4.4718 -4.4529 -4.4529 -4.3534 -4.3534 -4.3259 -4.3259 -1.2212 -1.2212 -1.0791 -1.0791 -0.9520 -0.9520 -0.9492 -0.9492 -0.6318 -0.6318 -0.4113 -0.4113 -0.2896 -0.2896 -0.2772 -0.2772 -0.2547 -0.2547 -0.2404 -0.2404 0.9653 0.9653 1.0848 1.0848 4.3650 4.3650 4.5428 4.5428 6.6114 6.6114 6.6487 6.6487 7.3684 7.3684 7.6356 7.6356 8.7242 8.7242 9.1154 9.1154 10.2926 10.2926 10.5155 10.5155 11.3391 11.3391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4804 PWs) bands (ev): -19.6525 -19.6525 -19.6444 -19.6444 -6.3946 -6.3946 -6.3705 -6.3705 -4.4935 -4.4935 -4.4912 -4.4912 -4.3713 -4.3713 -4.3027 -4.3027 -1.2289 -1.2289 -1.0573 -1.0573 -0.9563 -0.9563 -0.9270 -0.9270 -0.6456 -0.6456 -0.3917 -0.3917 -0.2838 -0.2838 -0.2579 -0.2579 -0.2533 -0.2533 -0.2264 -0.2264 1.0900 1.0900 1.3635 1.3635 3.7078 3.7078 4.2652 4.2652 6.4035 6.4035 6.6598 6.6598 7.3078 7.3078 7.7942 7.7942 8.4400 8.4400 9.3062 9.3062 10.2111 10.2111 10.7333 10.7333 11.8552 11.8554 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 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1667 ( 4813 PWs) bands (ev): -19.6505 -19.6505 -19.6464 -19.6464 -6.3879 -6.3879 -6.3758 -6.3758 -4.4827 -4.4827 -4.4807 -4.4807 -4.3689 -4.3689 -4.3322 -4.3322 -1.2251 -1.2251 -1.0590 -1.0590 -0.9515 -0.9515 -0.9336 -0.9336 -0.6442 -0.6442 -0.3923 -0.3923 -0.2782 -0.2782 -0.2650 -0.2650 -0.2524 -0.2524 -0.2299 -0.2299 1.1461 1.1461 1.3093 1.3093 3.8472 3.8472 4.1271 4.1271 6.4517 6.4517 6.5571 6.5571 7.5365 7.5365 7.7485 7.7485 8.5186 8.5186 8.8822 8.8822 10.4547 10.4547 10.5051 10.5051 11.7135 11.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4803 PWs) bands (ev): -19.6518 -19.6518 -19.6437 -19.6437 -6.3959 -6.3959 -6.3723 -6.3723 -4.4811 -4.4811 -4.4733 -4.4733 -4.3994 -4.3994 -4.3290 -4.3290 -1.2409 -1.2409 -0.9735 -0.9735 -0.9480 -0.9480 -0.9384 -0.9384 -0.7368 -0.7368 -0.3318 -0.3318 -0.2846 -0.2846 -0.2725 -0.2725 -0.2540 -0.2540 -0.2322 -0.2322 1.1920 1.1920 1.3436 1.3436 3.9868 3.9868 4.0427 4.0427 5.6805 5.6805 6.6784 6.6784 7.5443 7.5443 7.6324 7.6324 8.8212 8.8212 9.5116 9.5116 10.4143 10.4143 10.5661 10.5661 11.4237 11.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1667 ( 4792 PWs) bands (ev): -19.6498 -19.6498 -19.6458 -19.6458 -6.3893 -6.3893 -6.3775 -6.3775 -4.4665 -4.4665 -4.4552 -4.4552 -4.4045 -4.4045 -4.3617 -4.3617 -1.2404 -1.2404 -0.9720 -0.9720 -0.9516 -0.9516 -0.9371 -0.9371 -0.7358 -0.7358 -0.3335 -0.3335 -0.2831 -0.2831 -0.2733 -0.2733 -0.2561 -0.2561 -0.2324 -0.2324 1.1976 1.1976 1.3465 1.3465 4.0069 4.0069 4.0413 4.0413 5.8820 5.8820 6.3667 6.3667 7.6317 7.6317 7.6850 7.6850 8.7091 8.7091 8.9676 8.9676 10.8862 10.8862 11.4212 11.4212 11.6999 11.7000 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 8.3701 ev ! total energy = -350.09371016 Ry Harris-Foulkes estimate = -350.09371016 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -89.01775891 Ry hartree contribution = 75.67152303 Ry xc contribution = -99.63031163 Ry ewald contribution = -237.11708981 Ry smearing contrib. (-TS) = -0.00007285 Ry convergence has been achieved in 9 iterations Writing output data file BaCdGe.save init_run : 1.40s CPU 1.66s WALL ( 1 calls) electrons : 30.56s CPU 33.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.62s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 22.35s CPU 22.73s WALL ( 10 calls) sum_band : 5.63s CPU 7.10s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.14s WALL ( 10 calls) newd : 2.47s CPU 4.13s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 336 calls) cegterg : 21.34s CPU 21.66s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.75s WALL ( 160 calls) addusdens : 2.30s CPU 3.72s WALL ( 10 calls) Called by *egterg: h_psi : 11.50s CPU 11.71s WALL ( 907 calls) s_psi : 0.90s CPU 0.97s WALL ( 907 calls) g_psi : 0.02s CPU 0.03s WALL ( 731 calls) cdiaghg : 7.31s CPU 7.16s WALL ( 875 calls) cegterg:over : 0.74s CPU 0.81s WALL ( 731 calls) cegterg:upda : 0.63s CPU 0.76s WALL ( 731 calls) cegterg:last : 0.19s CPU 0.20s WALL ( 160 calls) cdiaghg:chol : 0.42s CPU 0.42s WALL ( 875 calls) cdiaghg:inve : 0.24s CPU 0.28s WALL ( 875 calls) cdiaghg:para : 0.40s CPU 0.46s WALL ( 1750 calls) Called by h_psi: h_psi:vloc : 9.28s CPU 9.56s WALL ( 907 calls) h_psi:vnl : 2.18s CPU 2.10s WALL ( 907 calls) add_vuspsi : 1.18s CPU 1.10s WALL ( 907 calls) General routines calbec : 1.34s CPU 1.33s WALL ( 1067 calls) fft : 0.58s CPU 0.60s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 9.19s CPU 9.48s WALL ( 135300 calls) interpolate : 0.08s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 4.03s CPU 4.31s WALL ( 135684 calls) PWSCF : 35.19s CPU 39.67s WALL This run was terminated on: 13:55:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=