Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:45:40 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.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 38 25 7 2514 1341 207 Max 39 26 8 2522 1364 218 Sum 1369 913 253 90591 48765 7519 bravais-lattice index = 14 lattice parameter (alat) = 8.4282 a.u. unit-cell volume = 1156.6979 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 8.428178 celldm(2)= 1.000000 celldm(3)= 2.230942 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 2.230942 ) 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 0.448241 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( -1.1154709 ) 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 ) ( 1.1154709 ) 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 ) ( -1.1154709 ) 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 ) ( -1.1154709 ) 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 ) ( 1.1154709 ) 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 ) ( 1.1154709 ) 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 ) ( 1.1154709 ) 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 ) ( -1.1154709 ) 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 ) ( 1.1154709 ) 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 ) ( 1.1154709 ) 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 ) ( -1.1154709 ) 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 ) ( -1.1154709 ) 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 0.1494137), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1494137), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1494137), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1494137), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1494137), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1494137), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1494137), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1494137), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1494137), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1494137), 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: 90591 G-vectors FFT dimensions: ( 45, 45, 100) Smooth grid: 48765 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 360, 62) NL pseudopotentials 0.56 Mb ( 180, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2522) G-vector shells 0.01 Mb ( 1176) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 360, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.96144, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 54.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 5.7 total cpu time spent up to now is 13.4 secs total energy = -420.35857021 Ry Harris-Foulkes estimate = -420.38448977 Ry estimated scf accuracy < 0.05699826 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.4 total cpu time spent up to now is 17.4 secs total energy = -420.36272249 Ry Harris-Foulkes estimate = -420.37254433 Ry estimated scf accuracy < 0.01618466 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 3.3 total cpu time spent up to now is 21.3 secs total energy = -420.36408672 Ry Harris-Foulkes estimate = -420.37559187 Ry estimated scf accuracy < 0.03250988 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 24.7 secs total energy = -420.36969747 Ry Harris-Foulkes estimate = -420.36985051 Ry estimated scf accuracy < 0.00061077 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 3.4 total cpu time spent up to now is 28.6 secs total energy = -420.36984240 Ry Harris-Foulkes estimate = -420.36983846 Ry estimated scf accuracy < 0.00000516 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-09, avg # of iterations = 4.0 total cpu time spent up to now is 33.0 secs total energy = -420.36984623 Ry Harris-Foulkes estimate = -420.36984608 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-10, avg # of iterations = 2.4 total cpu time spent up to now is 36.8 secs total energy = -420.36984637 Ry Harris-Foulkes estimate = -420.36984636 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-11, avg # of iterations = 2.9 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6095 PWs) bands (ev): -24.7193 -24.7193 -24.7183 -24.7183 -8.4485 -8.4485 -8.3942 -8.3942 -8.2008 -8.2008 -8.1361 -8.1361 -8.1210 -8.1210 -8.1174 -8.1174 -5.6217 -5.6217 -5.3562 -5.3562 2.1206 2.1206 2.2782 2.2782 2.3656 2.3656 2.4104 2.4104 2.5030 2.5030 3.4174 3.4174 3.4983 3.4983 3.6660 3.6660 3.6687 3.6687 3.6944 3.6944 3.7134 3.7134 3.7905 3.7905 5.7457 5.7457 5.8983 5.8983 5.9667 5.9667 6.1334 6.1334 6.6737 6.6737 7.1629 7.1629 8.3243 8.3243 9.6929 9.6930 9.7181 9.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1494 ( 6058 PWs) bands (ev): -24.7190 -24.7190 -24.7185 -24.7185 -8.4327 -8.4327 -8.4054 -8.4054 -8.1884 -8.1884 -8.1562 -8.1562 -8.1201 -8.1201 -8.1182 -8.1182 -5.5550 -5.5550 -5.4224 -5.4224 2.1864 2.1864 2.2554 2.2554 2.3767 2.3767 2.3992 2.3992 2.6781 2.6781 3.1712 3.1712 3.4978 3.4978 3.5093 3.5093 3.6731 3.6731 3.6874 3.6874 3.7846 3.7846 3.7918 3.7918 5.7775 5.7775 5.8498 5.8498 6.0056 6.0056 6.0887 6.0887 6.9525 6.9525 7.1463 7.1463 8.6046 8.6046 9.5401 9.5401 9.8583 9.8585 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 0.1443-0.0000 ( 6068 PWs) bands (ev): -24.7184 -24.7184 -24.7174 -24.7174 -8.4437 -8.4437 -8.4010 -8.4010 -8.2001 -8.2001 -8.1425 -8.1425 -8.1304 -8.1304 -8.1269 -8.1269 -5.5348 -5.5348 -5.3124 -5.3124 2.0729 2.0729 2.1412 2.1412 2.3489 2.3489 2.4104 2.4104 2.5520 2.5520 3.3310 3.3310 3.5134 3.5134 3.5241 3.5241 3.6722 3.6722 3.7217 3.7217 3.8026 3.8026 4.0045 4.0045 5.0442 5.0442 5.0988 5.0988 5.6137 5.6137 5.6993 5.6993 7.4321 7.4321 7.9560 7.9560 8.6339 8.6339 9.8270 9.8271 9.9380 9.9380 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 0.1443 0.1494 ( 6074 PWs) bands (ev): -24.7181 -24.7181 -24.7176 -24.7176 -8.4312 -8.4312 -8.4099 -8.4099 -8.1883 -8.1883 -8.1592 -8.1592 -8.1302 -8.1302 -8.1281 -8.1281 -5.4790 -5.4790 -5.3679 -5.3679 2.0917 2.0917 2.1254 2.1254 2.3706 2.3706 2.3989 2.3989 2.7220 2.7220 3.1190 3.1190 3.5155 3.5155 3.5199 3.5199 3.6878 3.6878 3.7106 3.7106 3.8272 3.8272 3.9104 3.9104 5.0706 5.0706 5.1041 5.1041 5.6337 5.6337 5.6762 5.6762 7.7216 7.7216 7.9492 7.9492 8.7234 8.7234 9.4052 9.4052 9.8376 9.8377 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 0.2887-0.0000 ( 6076 PWs) bands (ev): -24.7162 -24.7162 -24.7153 -24.7153 -8.4383 -8.4383 -8.4202 -8.4202 -8.1974 -8.1974 -8.1720 -8.1720 -8.1457 -8.1457 -8.1329 -8.1329 -5.3163 -5.3163 -5.1946 -5.1946 1.6649 1.6649 1.7419 1.7419 2.4487 2.4487 2.5170 2.5170 2.6926 2.6926 3.1353 3.1353 3.5173 3.5173 3.5444 3.5444 3.6830 3.6830 3.7488 3.7488 3.9550 3.9550 4.1843 4.1843 4.2193 4.2193 4.3713 4.3713 5.0803 5.0803 5.0978 5.0978 7.9851 7.9851 8.0568 8.0568 8.6960 8.6960 9.1564 9.1564 9.5615 9.5615 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 0.1494 ( 6075 PWs) bands (ev): -24.7160 -24.7160 -24.7155 -24.7155 -8.4327 -8.4327 -8.4237 -8.4237 -8.1894 -8.1894 -8.1757 -8.1757 -8.1457 -8.1457 -8.1401 -8.1401 -5.2855 -5.2855 -5.2247 -5.2247 1.6750 1.6750 1.7111 1.7111 2.4756 2.4756 2.5063 2.5063 2.8035 2.8035 3.0249 3.0249 3.5295 3.5295 3.5415 3.5415 3.6992 3.6992 3.7307 3.7307 4.0217 4.0217 4.1459 4.1459 4.2288 4.2288 4.3111 4.3111 5.0823 5.0823 5.0911 5.0911 8.1283 8.1283 8.1486 8.1486 8.4529 8.4529 8.8835 8.8835 9.9287 9.9287 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 ( 6090 PWs) bands (ev): -24.7140 -24.7140 -24.7132 -24.7132 -8.4463 -8.4463 -8.4382 -8.4382 -8.2023 -8.2023 -8.1931 -8.1931 -8.1530 -8.1530 -8.1321 -8.1321 -5.1028 -5.1028 -5.0340 -5.0340 1.1132 1.1132 1.3096 1.3096 2.6175 2.6175 2.6712 2.6712 2.8190 2.8190 2.9933 2.9933 3.5299 3.5299 3.5432 3.5432 3.6518 3.6518 3.6880 3.6880 3.7959 3.7959 3.7992 3.7992 4.3195 4.3195 4.4777 4.4777 4.6204 4.6204 4.7048 4.7048 7.7477 7.7477 7.7807 7.7807 8.2420 8.2420 8.9927 8.9927 9.5932 9.5932 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 0.1494 ( 6103 PWs) bands (ev): -24.7138 -24.7138 -24.7134 -24.7134 -8.4437 -8.4437 -8.4396 -8.4396 -8.1991 -8.1991 -8.1944 -8.1944 -8.1498 -8.1498 -8.1392 -8.1392 -5.0853 -5.0853 -5.0509 -5.0509 1.1557 1.1557 1.2529 1.2529 2.6361 2.6361 2.6617 2.6617 2.8635 2.8635 2.9503 2.9503 3.5360 3.5360 3.5423 3.5423 3.6607 3.6607 3.6787 3.6787 3.7968 3.7968 3.7988 3.7988 4.3909 4.3909 4.4729 4.4729 4.6173 4.6173 4.6614 4.6614 7.7689 7.7689 7.8550 7.8550 8.1733 8.1733 8.3313 8.3313 10.3758 10.3758 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 ( 6110 PWs) bands (ev): -24.7131 -24.7131 -24.7124 -24.7124 -8.4559 -8.4559 -8.4428 -8.4428 -8.2100 -8.2100 -8.1975 -8.1975 -8.1511 -8.1511 -8.1315 -8.1315 -5.0311 -5.0311 -4.9363 -4.9363 0.8700 0.8700 1.1175 1.1175 2.7079 2.7079 2.7518 2.7518 2.8701 2.8701 2.9428 2.9428 3.5232 3.5232 3.5311 3.5311 3.5585 3.5585 3.5976 3.5976 3.7609 3.7609 3.7616 3.7616 4.2960 4.2960 4.3733 4.3733 4.6299 4.6299 4.7418 4.7418 7.3565 7.3565 7.6384 7.6384 8.2851 8.2851 8.7861 8.7861 10.0665 10.0665 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 0.1494 ( 6102 PWs) bands (ev): -24.7129 -24.7129 -24.7126 -24.7126 -8.4519 -8.4519 -8.4454 -8.4454 -8.2065 -8.2065 -8.2002 -8.2002 -8.1476 -8.1476 -8.1376 -8.1376 -5.0073 -5.0073 -4.9599 -4.9599 0.9269 0.9269 1.0500 1.0500 2.7210 2.7210 2.7422 2.7422 2.8898 2.8898 2.9257 2.9257 3.5256 3.5256 3.5296 3.5296 3.5693 3.5693 3.5885 3.5885 3.7623 3.7623 3.7629 3.7629 4.3160 4.3160 4.3552 4.3552 4.6745 4.6745 4.7349 4.7349 7.4460 7.4460 7.7261 7.7261 8.1021 8.1021 8.1388 8.1388 10.9265 10.9265 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 0.2165-0.0000 ( 6085 PWs) bands (ev): -24.7168 -24.7168 -24.7159 -24.7159 -8.4387 -8.4387 -8.4140 -8.4140 -8.1977 -8.1977 -8.1627 -8.1627 -8.1417 -8.1417 -8.1340 -8.1340 -5.3812 -5.3812 -5.2318 -5.2318 1.8194 1.8194 1.8885 1.8885 2.3881 2.3881 2.4743 2.4743 2.6504 2.6504 3.1862 3.1862 3.4996 3.4996 3.5532 3.5532 3.6780 3.6780 3.7464 3.7464 3.8919 3.8919 4.2426 4.2426 4.4205 4.4205 4.4718 4.4718 5.0916 5.0916 5.1639 5.1639 7.9691 7.9691 8.6417 8.6417 9.0269 9.0269 9.0775 9.0775 9.6837 9.6837 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 0.1494 ( 6080 PWs) bands (ev): -24.7166 -24.7166 -24.7161 -24.7161 -8.4314 -8.4314 -8.4190 -8.4190 -8.1881 -8.1881 -8.1689 -8.1689 -8.1424 -8.1424 -8.1402 -8.1402 -5.3436 -5.3436 -5.2689 -5.2689 1.8146 1.8146 1.8744 1.8744 2.4082 2.4082 2.4670 2.4670 2.7837 2.7837 3.0510 3.0510 3.5114 3.5114 3.5507 3.5507 3.6959 3.6959 3.7284 3.7284 3.9549 3.9549 4.1176 4.1176 4.4414 4.4414 4.4785 4.4785 5.0985 5.0985 5.1565 5.1565 8.2322 8.2322 8.6150 8.6150 8.7782 8.7782 9.0765 9.0765 9.4961 9.4961 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 ( 6097 PWs) bands (ev): -24.7147 -24.7147 -24.7138 -24.7138 -8.4397 -8.4397 -8.4335 -8.4335 -8.1957 -8.1957 -8.1878 -8.1878 -8.1565 -8.1565 -8.1355 -8.1355 -5.1545 -5.1545 -5.0979 -5.0979 1.3538 1.3538 1.5049 1.5049 2.4822 2.4822 2.5960 2.5960 2.7786 2.7786 3.0352 3.0352 3.4969 3.4969 3.5690 3.5690 3.6728 3.6728 3.7305 3.7305 3.8824 3.8824 3.9200 3.9200 4.1859 4.1859 4.4472 4.4472 4.5058 4.5058 4.6480 4.6480 8.1982 8.1982 8.4419 8.4419 8.6548 8.6548 9.0020 9.0020 9.6997 9.6997 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 0.1494 ( 6088 PWs) bands (ev): -24.7145 -24.7145 -24.7140 -24.7140 -8.4380 -8.4380 -8.4339 -8.4339 -8.1928 -8.1928 -8.1871 -8.1871 -8.1541 -8.1541 -8.1433 -8.1433 -5.1400 -5.1400 -5.1117 -5.1117 1.3685 1.3685 1.4767 1.4767 2.4913 2.4913 2.5856 2.5856 2.8496 2.8496 2.9753 2.9753 3.5030 3.5030 3.5670 3.5670 3.6881 3.6881 3.7169 3.7169 3.8861 3.8861 3.9155 3.9155 4.2680 4.2680 4.4045 4.4045 4.5267 4.5267 4.5951 4.5951 8.0693 8.0693 8.3421 8.3421 8.7264 8.7264 8.8295 8.8295 10.1289 10.1289 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 ( 6106 PWs) bands (ev): -24.7132 -24.7132 -24.7124 -24.7124 -8.4517 -8.4517 -8.4416 -8.4416 -8.2088 -8.2088 -8.1949 -8.1949 -8.1569 -8.1569 -8.1357 -8.1357 -5.0189 -5.0189 -4.9520 -4.9520 0.9926 0.9926 1.2038 1.2038 2.5657 2.5657 2.7057 2.7057 2.8584 2.8584 2.9474 2.9474 3.4851 3.4851 3.5234 3.5234 3.5570 3.5570 3.6242 3.6242 3.7456 3.7456 3.7679 3.7679 4.1146 4.1146 4.1618 4.1618 4.5730 4.5730 4.7648 4.7648 7.5679 7.5679 8.3237 8.3237 8.6087 8.6087 8.8152 8.8152 10.1220 10.1220 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 0.1494 ( 6099 PWs) bands (ev): -24.7130 -24.7130 -24.7126 -24.7126 -8.4493 -8.4493 -8.4429 -8.4429 -8.2059 -8.2059 -8.1970 -8.1970 -8.1529 -8.1529 -8.1421 -8.1421 -5.0020 -5.0020 -4.9685 -4.9685 1.0266 1.0266 1.1640 1.1640 2.5674 2.5674 2.6956 2.6956 2.8830 2.8830 2.9317 2.9317 3.4832 3.4832 3.5313 3.5313 3.5559 3.5559 3.6212 3.6212 3.7475 3.7475 3.7680 3.7680 4.1142 4.1142 4.1605 4.1605 4.6357 4.6357 4.7421 4.7421 7.5927 7.5927 7.9591 7.9591 8.5946 8.5946 8.7639 8.7639 10.6354 10.6354 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 ( 6109 PWs) bands (ev): -24.7132 -24.7132 -24.7124 -24.7124 -8.4471 -8.4471 -8.4408 -8.4408 -8.2078 -8.2078 -8.1907 -8.1907 -8.1643 -8.1643 -8.1399 -8.1399 -4.9910 -4.9910 -4.9833 -4.9833 1.1283 1.1283 1.3326 1.3326 2.3567 2.3567 2.6403 2.6403 2.8481 2.8481 2.9576 2.9576 3.4682 3.4682 3.4893 3.4893 3.5672 3.5672 3.6548 3.6548 3.7287 3.7287 3.7702 3.7702 3.9230 3.9230 4.0346 4.0346 4.5397 4.5397 4.7852 4.7852 7.8886 7.8886 8.3377 8.3377 9.1349 9.1349 9.4773 9.4773 10.5838 10.5840 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 0.1494 ( 6089 PWs) bands (ev): -24.7129 -24.7129 -24.7126 -24.7126 -8.4467 -8.4467 -8.4402 -8.4402 -8.2050 -8.2050 -8.1927 -8.1927 -8.1593 -8.1593 -8.1468 -8.1468 -4.9889 -4.9889 -4.9850 -4.9850 1.1350 1.1350 1.3250 1.3250 2.3657 2.3657 2.6136 2.6136 2.8774 2.8774 2.9406 2.9406 3.4602 3.4602 3.5041 3.5041 3.5632 3.5632 3.6528 3.6528 3.7289 3.7289 3.7698 3.7698 3.9246 3.9246 4.0307 4.0307 4.6144 4.6144 4.7494 4.7494 7.7852 7.7852 7.9864 7.9864 9.4583 9.4583 9.7628 9.7628 10.7081 10.7082 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 ( 6093 PWs) bands (ev): -24.7125 -24.7125 -24.7118 -24.7118 -8.4511 -8.4511 -8.4424 -8.4424 -8.2152 -8.2152 -8.1932 -8.1932 -8.1642 -8.1642 -8.1417 -8.1417 -4.9415 -4.9415 -4.9110 -4.9110 1.0489 1.0489 1.2937 1.2937 2.2157 2.2157 2.6337 2.6337 2.8653 2.8653 2.9387 2.9387 3.3746 3.3746 3.4543 3.4543 3.5364 3.5364 3.5702 3.5702 3.7104 3.7104 3.7581 3.7581 3.7830 3.7830 3.9079 3.9079 4.7465 4.7465 4.8380 4.8380 7.7347 7.7347 8.1349 8.1349 9.3695 9.3695 9.6124 9.6124 10.2425 10.2425 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 0.1494 ( 6112 PWs) bands (ev): -24.7123 -24.7123 -24.7120 -24.7120 -8.4505 -8.4505 -8.4423 -8.4423 -8.2116 -8.2116 -8.1966 -8.1966 -8.1593 -8.1593 -8.1478 -8.1478 -4.9338 -4.9338 -4.9185 -4.9185 1.0523 1.0523 1.2925 1.2925 2.2382 2.2382 2.6011 2.6011 2.8662 2.8662 2.9361 2.9361 3.3676 3.3676 3.4660 3.4660 3.5289 3.5289 3.5699 3.5699 3.7101 3.7101 3.7620 3.7620 3.7811 3.7811 3.9075 3.9075 4.7804 4.7804 4.8513 4.8513 7.6537 7.6537 7.8217 7.8217 9.7142 9.7142 9.9103 9.9103 10.5596 10.5596 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 6.4215 ev ! total energy = -420.36984637 Ry Harris-Foulkes estimate = -420.36984637 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.87974318 Ry hartree contribution = 129.61124512 Ry xc contribution = -145.16804361 Ry ewald contribution = -223.93330471 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KCuTe.save init_run : 1.55s CPU 1.66s WALL ( 1 calls) electrons : 35.23s CPU 35.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.21s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 28.73s CPU 29.08s WALL ( 9 calls) sum_band : 5.34s CPU 5.38s WALL ( 9 calls) v_of_rho : 0.04s 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 : 1.19s CPU 1.23s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 380 calls) cegterg : 26.85s CPU 27.06s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.17s WALL ( 180 calls) addusdens : 0.93s CPU 0.94s WALL ( 9 calls) Called by *egterg: h_psi : 17.64s CPU 17.74s WALL ( 830 calls) s_psi : 1.46s CPU 1.49s WALL ( 830 calls) g_psi : 0.08s CPU 0.04s WALL ( 630 calls) cdiaghg : 5.78s CPU 5.96s WALL ( 790 calls) cegterg:over : 0.98s CPU 1.01s WALL ( 630 calls) cegterg:upda : 0.92s CPU 0.87s WALL ( 630 calls) cegterg:last : 0.28s CPU 0.26s WALL ( 180 calls) cdiaghg:chol : 0.34s CPU 0.35s WALL ( 790 calls) cdiaghg:inve : 0.26s CPU 0.22s WALL ( 790 calls) cdiaghg:para : 0.31s CPU 0.37s WALL ( 1580 calls) Called by h_psi: h_psi:vloc : 14.46s CPU 14.59s WALL ( 830 calls) h_psi:vnl : 3.10s CPU 3.10s WALL ( 830 calls) add_vuspsi : 1.74s CPU 1.67s WALL ( 830 calls) General routines calbec : 1.82s CPU 1.89s WALL ( 1010 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 16.02s CPU 16.05s WALL ( 150620 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.30s CPU 5.35s WALL ( 150965 calls) PWSCF : 40.70s CPU 43.34s WALL This run was terminated on: 17:46:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=