Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 8: 3 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 24 7 2407 1254 195 Max 38 25 8 2418 1289 202 Sum 1345 871 253 86761 45647 7037 bravais-lattice index = 14 lattice parameter (alat) = 8.4225 a.u. unit-cell volume = 1120.8944 (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 = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.422509 celldm(2)= 1.000000 celldm(3)= 2.166255 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 2.166255 ) 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 0.461626 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Zn 12.00 65.40900 Zn( 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 ) ( -1.0831277 ) 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 ) ( 1.0831277 ) 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 ) ( -1.0831277 ) 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 ) ( -1.0831277 ) 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 ) ( 1.0831277 ) 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 ) ( 1.0831277 ) 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 ) ( 1.0831277 ) 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 ) ( -1.0831277 ) 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 ) ( 1.0831277 ) 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 ) ( 1.0831277 ) 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 ) ( -1.0831277 ) 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 ) ( -1.0831277 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1538754), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1538754), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1538754), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1538754), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1538754), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1538754), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1538754), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1538754), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1538754), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1538754), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 86761 G-vectors FFT dimensions: ( 45, 45, 100) Smooth grid: 45647 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 348, 62) NL pseudopotentials 0.44 Mb ( 174, 166) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2416) G-vector shells 0.01 Mb ( 1087) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 348, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 166, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.95768, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 4.6 total cpu time spent up to now is 10.6 secs total energy = -446.00026845 Ry Harris-Foulkes estimate = -446.04650720 Ry estimated scf accuracy < 0.10161511 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.5 total cpu time spent up to now is 13.9 secs total energy = -446.01456923 Ry Harris-Foulkes estimate = -446.04167251 Ry estimated scf accuracy < 0.04835033 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-05, avg # of iterations = 3.4 total cpu time spent up to now is 17.0 secs total energy = -446.02752736 Ry Harris-Foulkes estimate = -446.02841654 Ry estimated scf accuracy < 0.00310317 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-06, avg # of iterations = 6.9 total cpu time spent up to now is 21.3 secs total energy = -446.02791757 Ry Harris-Foulkes estimate = -446.02825765 Ry estimated scf accuracy < 0.00070640 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 3.6 total cpu time spent up to now is 24.5 secs total energy = -446.02808357 Ry Harris-Foulkes estimate = -446.02809416 Ry estimated scf accuracy < 0.00002743 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-08, avg # of iterations = 3.2 total cpu time spent up to now is 28.0 secs total energy = -446.02809222 Ry Harris-Foulkes estimate = -446.02809204 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.1 total cpu time spent up to now is 31.4 secs total energy = -446.02809239 Ry Harris-Foulkes estimate = -446.02809239 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 3.2 total cpu time spent up to now is 34.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5661 PWs) bands (ev): -19.8969 -19.8969 -19.8896 -19.8896 -6.5586 -6.5586 -6.4765 -6.4765 -4.7555 -4.7555 -4.4942 -4.4942 -4.3863 -4.3863 -4.3662 -4.3662 -1.1651 -1.1651 -0.4113 -0.4113 0.6250 0.6250 0.6463 0.6463 0.7130 0.7130 0.7694 0.7694 0.9486 0.9486 0.9689 0.9689 1.0257 1.0257 1.0491 1.0491 1.0725 1.0725 1.1955 1.1955 4.9495 4.9495 7.5718 7.5718 7.6354 7.6354 7.7086 7.7086 8.1689 8.1689 8.3769 8.3769 8.5083 8.5083 8.5091 8.5091 8.7340 8.7340 9.8651 9.8652 9.9135 9.9135 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 0.0000 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 0.1539 ( 5655 PWs) bands (ev): -19.8951 -19.8951 -19.8915 -19.8915 -6.5371 -6.5371 -6.4960 -6.4960 -4.6997 -4.6997 -4.5702 -4.5702 -4.3813 -4.3813 -4.3713 -4.3713 -0.9722 -0.9722 -0.5955 -0.5955 0.6303 0.6303 0.6409 0.6409 0.7240 0.7240 0.7519 0.7519 0.9537 0.9537 0.9638 0.9638 1.0316 1.0316 1.0433 1.0433 1.0910 1.0910 1.1481 1.1481 5.3985 5.3985 6.4844 6.4844 7.7703 7.7703 7.8503 7.8503 8.1182 8.1182 8.2233 8.2233 8.5711 8.5711 8.6835 8.6835 9.2461 9.2461 10.1140 10.1140 10.1767 10.1767 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 0.9895 0.9895 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 0.1443-0.0000 ( 5693 PWs) bands (ev): -19.8923 -19.8923 -19.8851 -19.8851 -6.5660 -6.5660 -6.4955 -6.4955 -4.7484 -4.7484 -4.5132 -4.5132 -4.4354 -4.4354 -4.4109 -4.4109 -1.0100 -1.0100 -0.4062 -0.4062 0.6386 0.6386 0.6482 0.6482 0.7221 0.7221 0.7634 0.7634 0.9657 0.9657 0.9747 0.9747 1.0289 1.0289 1.0419 1.0419 1.0883 1.0883 1.2110 1.2110 5.2072 5.2072 6.4265 6.4265 6.7334 6.7334 7.4444 7.4444 7.5963 7.5963 7.8862 7.8862 8.4359 8.4359 9.3190 9.3190 9.6652 9.6652 9.9142 9.9142 10.5895 10.5895 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 0.8716 0.8716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1539 ( 5682 PWs) bands (ev): -19.8905 -19.8905 -19.8869 -19.8869 -6.5474 -6.5474 -6.5122 -6.5122 -4.6970 -4.6970 -4.5800 -4.5800 -4.4295 -4.4295 -4.4172 -4.4172 -0.8518 -0.8518 -0.5495 -0.5495 0.6404 0.6404 0.6453 0.6453 0.7312 0.7312 0.7519 0.7519 0.9674 0.9674 0.9719 0.9719 1.0314 1.0314 1.0383 1.0383 1.1085 1.1085 1.1667 1.1667 5.5751 5.5751 6.3567 6.3567 6.5761 6.5761 6.8792 6.8792 7.6676 7.6676 7.8142 7.8142 9.0831 9.0831 9.4367 9.4367 9.7939 9.7939 9.9685 9.9685 10.3996 10.3997 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5700 PWs) bands (ev): -19.8810 -19.8810 -19.8743 -19.8743 -6.5881 -6.5881 -6.5438 -6.5438 -4.7367 -4.7367 -4.6217 -4.6217 -4.5012 -4.5012 -4.4712 -4.4712 -0.6312 -0.6312 -0.3768 -0.3768 0.6574 0.6574 0.6609 0.6609 0.7482 0.7482 0.7695 0.7695 0.9914 0.9914 0.9955 0.9955 1.0314 1.0314 1.0408 1.0408 1.1397 1.1397 1.2670 1.2670 4.9279 4.9279 5.2575 5.2575 5.8691 5.8691 7.0824 7.0824 7.2068 7.2068 7.4776 7.4776 8.5925 8.5925 8.8043 8.8043 9.5359 9.5359 10.4493 10.4493 11.2751 11.2752 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 0.2887 0.1539 ( 5708 PWs) bands (ev): -19.8793 -19.8793 -19.8760 -19.8760 -6.5763 -6.5763 -6.5541 -6.5541 -4.7019 -4.7019 -4.6406 -4.6406 -4.5043 -4.5043 -4.4933 -4.4933 -0.5582 -0.5582 -0.4311 -0.4311 0.6575 0.6575 0.6595 0.6595 0.7546 0.7546 0.7653 0.7653 0.9923 0.9923 0.9944 0.9944 1.0324 1.0324 1.0370 1.0370 1.1674 1.1674 1.2306 1.2306 4.9603 4.9603 5.0911 5.0911 6.2440 6.2440 6.8604 6.8604 7.1821 7.1821 7.3769 7.3769 8.7007 8.7007 8.8072 8.8072 9.7264 9.7264 10.3192 10.3193 10.8778 10.8779 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 0.4330-0.0000 ( 5714 PWs) bands (ev): -19.8696 -19.8696 -19.8634 -19.8634 -6.6163 -6.6163 -6.5953 -6.5953 -4.7520 -4.7520 -4.7368 -4.7368 -4.5503 -4.5503 -4.4762 -4.4762 -0.3741 -0.3741 -0.1956 -0.1956 0.6643 0.6643 0.6763 0.6763 0.7905 0.7905 0.8031 0.8031 1.0055 1.0055 1.0150 1.0150 1.0383 1.0383 1.0532 1.0532 1.2739 1.2739 1.3839 1.3839 3.6468 3.6468 4.2509 4.2509 6.5349 6.5349 6.6077 6.6077 7.1525 7.1525 7.2769 7.2769 8.1835 8.1835 8.2143 8.2143 9.9905 9.9905 10.8388 10.8388 10.9838 10.9839 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 0.4330 0.1539 ( 5702 PWs) bands (ev): -19.8681 -19.8681 -19.8650 -19.8650 -6.6104 -6.6104 -6.5999 -6.5999 -4.7421 -4.7421 -4.7347 -4.7347 -4.5412 -4.5412 -4.5036 -4.5036 -0.3261 -0.3261 -0.2367 -0.2367 0.6672 0.6672 0.6732 0.6732 0.7943 0.7943 0.8006 0.8006 1.0080 1.0080 1.0130 1.0130 1.0407 1.0407 1.0481 1.0481 1.3064 1.3064 1.3615 1.3615 3.7543 3.7543 4.0484 4.0484 6.7277 6.7277 6.8241 6.8241 7.0469 7.0469 7.1383 7.1383 8.1957 8.1957 8.3195 8.3195 9.7301 9.7301 9.8131 9.8131 11.5951 11.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5728 PWs) bands (ev): -19.8649 -19.8649 -19.8589 -19.8589 -6.6297 -6.6297 -6.6175 -6.6175 -4.7863 -4.7863 -4.7649 -4.7649 -4.5542 -4.5542 -4.4766 -4.4766 -0.3420 -0.3420 -0.0482 -0.0482 0.6618 0.6618 0.6867 0.6867 0.8018 0.8018 0.8357 0.8357 1.0051 1.0051 1.0281 1.0281 1.0418 1.0418 1.0605 1.0605 1.3679 1.3679 1.5550 1.5550 3.0286 3.0286 3.8592 3.8592 6.4225 6.4225 6.6780 6.6780 7.1753 7.1753 7.6104 7.6104 7.7030 7.7030 8.0200 8.0200 10.2111 10.2111 10.6598 10.6598 11.0139 11.0140 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1539 ( 5706 PWs) bands (ev): -19.8634 -19.8634 -19.8604 -19.8604 -6.6260 -6.6260 -6.6199 -6.6199 -4.7774 -4.7774 -4.7660 -4.7660 -4.5419 -4.5419 -4.5024 -4.5024 -0.2672 -0.2672 -0.1202 -0.1202 0.6678 0.6678 0.6801 0.6801 0.8102 0.8102 0.8270 0.8270 1.0104 1.0104 1.0218 1.0218 1.0460 1.0460 1.0551 1.0551 1.4104 1.4104 1.5028 1.5028 3.2086 3.2086 3.6163 3.6163 6.5821 6.5821 6.9364 6.9364 6.9758 6.9758 7.4641 7.4641 7.9059 7.9059 8.1676 8.1676 9.5471 9.5471 9.6312 9.6313 11.8744 11.8744 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 0.6146 0.6146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5703 PWs) bands (ev): -19.8843 -19.8843 -19.8775 -19.8775 -6.5808 -6.5808 -6.5291 -6.5291 -4.7371 -4.7371 -4.5806 -4.5806 -4.4801 -4.4801 -4.4734 -4.4734 -0.7419 -0.7419 -0.3881 -0.3881 0.6515 0.6515 0.6570 0.6570 0.7351 0.7351 0.7707 0.7707 0.9805 0.9805 0.9928 0.9928 1.0340 1.0340 1.0360 1.0360 1.1207 1.1207 1.2479 1.2479 5.4376 5.4376 5.5455 5.5455 5.6727 5.6727 7.2037 7.2037 7.2533 7.2533 7.3057 7.3057 8.7507 8.7507 9.0232 9.0232 9.9028 9.9028 10.3827 10.3827 11.0243 11.0243 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 = 0.1250 0.2165 0.1539 ( 5701 PWs) bands (ev): -19.8826 -19.8826 -19.8792 -19.8792 -6.5671 -6.5671 -6.5412 -6.5412 -4.6957 -4.6957 -4.6127 -4.6127 -4.4878 -4.4878 -4.4858 -4.4858 -0.6441 -0.6441 -0.4669 -0.4669 0.6517 0.6517 0.6556 0.6556 0.7384 0.7384 0.7683 0.7683 0.9809 0.9809 0.9919 0.9919 1.0329 1.0329 1.0343 1.0343 1.1457 1.1457 1.2091 1.2091 5.4167 5.4167 5.4897 5.4897 5.9976 5.9976 6.6679 6.6679 7.2987 7.2987 7.3854 7.3854 9.0726 9.0726 9.3370 9.3370 9.7445 9.7445 10.1707 10.1707 10.2049 10.2049 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 = 0.1250 0.3608-0.0000 ( 5731 PWs) bands (ev): -19.8730 -19.8730 -19.8666 -19.8666 -6.6065 -6.6065 -6.5783 -6.5783 -4.7310 -4.7310 -4.6935 -4.6935 -4.5562 -4.5562 -4.4922 -4.4922 -0.3852 -0.3852 -0.3089 -0.3089 0.6632 0.6632 0.6659 0.6659 0.7424 0.7424 0.8281 0.8281 0.9958 0.9958 1.0107 1.0107 1.0346 1.0346 1.0472 1.0472 1.2135 1.2135 1.3379 1.3379 4.2185 4.2185 4.4742 4.4742 6.4032 6.4032 6.6536 6.6536 6.7041 6.7041 7.1300 7.1300 8.4331 8.4331 9.0335 9.0335 10.1592 10.1592 10.2949 10.2949 10.6688 10.6688 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 = 0.1250 0.3608 0.1539 ( 5708 PWs) bands (ev): -19.8714 -19.8714 -19.8682 -19.8682 -6.5988 -6.5988 -6.5847 -6.5847 -4.7125 -4.7125 -4.6935 -4.6935 -4.5528 -4.5528 -4.5208 -4.5208 -0.3653 -0.3653 -0.3180 -0.3180 0.6640 0.6640 0.6656 0.6656 0.7428 0.7428 0.8289 0.8289 0.9969 0.9969 1.0104 1.0104 1.0347 1.0347 1.0436 1.0436 1.2394 1.2394 1.3184 1.3184 4.2701 4.2701 4.3981 4.3981 6.3335 6.3335 6.4749 6.4749 6.9786 6.9786 7.1916 7.1916 8.5071 8.5071 8.8809 8.8809 9.9192 9.9192 10.2637 10.2637 11.0751 11.0752 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 = 0.1250 0.5052-0.0000 ( 5730 PWs) bands (ev): -19.8649 -19.8649 -19.8589 -19.8589 -6.6277 -6.6277 -6.6142 -6.6142 -4.7715 -4.7715 -4.7467 -4.7467 -4.5800 -4.5800 -4.4995 -4.4995 -0.3024 -0.3024 -0.0758 -0.0758 0.6622 0.6622 0.6814 0.6814 0.7488 0.7488 0.8841 0.8841 1.0048 1.0048 1.0218 1.0218 1.0372 1.0372 1.0613 1.0613 1.3647 1.3647 1.5198 1.5198 3.2859 3.2859 3.8058 3.8058 6.3056 6.3056 6.3996 6.3996 6.8015 6.8015 7.4076 7.4076 7.9758 7.9758 8.9028 8.9028 9.8190 9.8190 10.5391 10.5391 11.4479 11.4479 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 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1539 ( 5726 PWs) bands (ev): -19.8634 -19.8634 -19.8604 -19.8604 -6.6238 -6.6238 -6.6170 -6.6170 -4.7616 -4.7616 -4.7472 -4.7472 -4.5678 -4.5678 -4.5264 -4.5264 -0.2490 -0.2490 -0.1257 -0.1257 0.6652 0.6652 0.6779 0.6779 0.7501 0.7501 0.8831 0.8831 1.0078 1.0078 1.0186 1.0186 1.0371 1.0371 1.0592 1.0592 1.3863 1.3863 1.5010 1.5010 3.4071 3.4071 3.6678 3.6678 6.2908 6.2908 6.3184 6.3184 7.0522 7.0522 7.3587 7.3587 8.1031 8.1031 8.5107 8.5107 10.0914 10.0914 10.2693 10.2693 11.3555 11.3555 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 = 0.2500 0.4330-0.0000 ( 5715 PWs) bands (ev): -19.8649 -19.8649 -19.8589 -19.8589 -6.6258 -6.6258 -6.6110 -6.6110 -4.7539 -4.7539 -4.7201 -4.7201 -4.6143 -4.6143 -4.5251 -4.5251 -0.2497 -0.2497 -0.1155 -0.1155 0.6621 0.6621 0.6722 0.6722 0.7230 0.7230 0.9134 0.9134 1.0005 1.0005 1.0158 1.0158 1.0341 1.0341 1.0604 1.0604 1.3592 1.3592 1.4949 1.4949 3.6098 3.6098 3.7445 3.7445 5.7020 5.7020 6.3733 6.3733 7.0677 7.0677 7.1428 7.1428 8.2523 8.2523 9.2775 9.2775 9.8897 9.8897 10.2008 10.2008 11.1929 11.1929 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 = 0.2500 0.4330 0.1539 ( 5738 PWs) bands (ev): -19.8634 -19.8634 -19.8604 -19.8604 -6.6216 -6.6216 -6.6140 -6.6140 -4.7417 -4.7417 -4.7208 -4.7208 -4.6014 -4.6014 -4.5546 -4.5546 -0.2289 -0.2289 -0.1325 -0.1325 0.6626 0.6626 0.6713 0.6713 0.7237 0.7237 0.9124 0.9124 1.0014 1.0014 1.0156 1.0156 1.0328 1.0328 1.0589 1.0589 1.3649 1.3649 1.5000 1.5000 3.6529 3.6529 3.7199 3.7199 5.7794 5.7794 6.0842 6.0842 7.1863 7.1863 7.2435 7.2435 8.3210 8.3210 8.6984 8.6984 10.2976 10.2976 11.1194 11.1194 11.4378 11.4379 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 = 0.2500 0.5774-0.0000 ( 5719 PWs) bands (ev): -19.8616 -19.8616 -19.8557 -19.8557 -6.6339 -6.6339 -6.6240 -6.6240 -4.7774 -4.7774 -4.7172 -4.7172 -4.6371 -4.6371 -4.5396 -4.5396 -0.1898 -0.1898 -0.0393 -0.0393 0.6605 0.6605 0.6765 0.6765 0.7123 0.7123 0.9447 0.9447 1.0036 1.0036 1.0195 1.0195 1.0304 1.0304 1.0669 1.0669 1.4491 1.4491 1.6339 1.6339 3.3256 3.3256 3.4403 3.4403 5.3169 5.3169 6.2651 6.2651 7.1344 7.1344 7.4735 7.4735 8.1992 8.1992 8.8995 8.8995 9.9319 9.9319 10.7698 10.7698 11.8329 11.8331 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 = 0.2500 0.5774 0.1539 ( 5745 PWs) bands (ev): -19.8601 -19.8601 -19.8571 -19.8571 -6.6312 -6.6312 -6.6257 -6.6257 -4.7612 -4.7612 -4.7278 -4.7278 -4.6186 -4.6186 -4.5682 -4.5682 -0.1713 -0.1713 -0.0526 -0.0526 0.6606 0.6606 0.6746 0.6746 0.7136 0.7136 0.9438 0.9438 1.0042 1.0042 1.0176 1.0176 1.0296 1.0296 1.0672 1.0672 1.4570 1.4570 1.6309 1.6309 3.3556 3.3556 3.4131 3.4131 5.5111 5.5111 5.9760 5.9760 7.2211 7.2211 7.3960 7.3960 8.2556 8.2556 8.5307 8.5307 10.7384 10.7384 11.1150 11.1150 11.8700 11.8702 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 7.9122 ev ! total energy = -446.02809240 Ry Harris-Foulkes estimate = -446.02809240 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -194.08909780 Ry hartree contribution = 138.95618627 Ry xc contribution = -148.21001793 Ry ewald contribution = -242.68508864 Ry smearing contrib. (-TS) = -0.00007430 Ry convergence has been achieved in 8 iterations Writing output data file BaZnGe.save init_run : 1.26s CPU 1.32s WALL ( 1 calls) electrons : 30.56s CPU 31.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.89s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.49s CPU 25.86s WALL ( 9 calls) sum_band : 4.20s CPU 4.28s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.86s CPU 0.89s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 380 calls) cegterg : 24.14s CPU 24.47s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.83s WALL ( 180 calls) addusdens : 0.63s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 14.57s CPU 14.84s WALL ( 934 calls) s_psi : 1.21s CPU 1.11s WALL ( 934 calls) g_psi : 0.04s CPU 0.04s WALL ( 734 calls) cdiaghg : 6.70s CPU 6.64s WALL ( 894 calls) cegterg:over : 0.74s CPU 0.91s WALL ( 734 calls) cegterg:upda : 0.74s CPU 0.80s WALL ( 734 calls) cegterg:last : 0.22s CPU 0.24s WALL ( 180 calls) cdiaghg:chol : 0.46s CPU 0.39s WALL ( 894 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 894 calls) cdiaghg:para : 0.45s CPU 0.41s WALL ( 1788 calls) Called by h_psi: h_psi:vloc : 12.28s CPU 12.47s WALL ( 934 calls) h_psi:vnl : 2.27s CPU 2.32s WALL ( 934 calls) add_vuspsi : 1.25s CPU 1.23s WALL ( 934 calls) General routines calbec : 1.61s CPU 1.45s WALL ( 1114 calls) fft : 0.07s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 13.41s CPU 13.71s WALL ( 146676 calls) interpolate : 0.02s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.10s CPU 5.07s WALL ( 147021 calls) PWSCF : 35.25s CPU 36.74s WALL This run was terminated on: 14: 8:40 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=