Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:39 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 66 50 14 1702 1111 170 Max 67 51 15 1707 1125 173 Sum 2395 1813 511 61341 40293 6179 bravais-lattice index = 14 lattice parameter (alat) = 7.9873 a.u. unit-cell volume = 285.2297 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.987305 celldm(2)= 1.000000 celldm(3)= 0.646343 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 0.646343 ) 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 1.547165 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Li 3.00 6.94100 Li( 1.00) Pd 18.00 106.42000 Pd( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.1719072), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.3438144), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.5157217), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.6876289), wk = 0.0045351 k( 6) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0136054 k( 7) = ( 0.0000000 0.1649572 0.1719072), wk = 0.0272109 k( 8) = ( 0.0000000 0.1649572 0.3438144), wk = 0.0272109 k( 9) = ( 0.0000000 0.1649572 0.5157217), wk = 0.0272109 k( 10) = ( 0.0000000 0.1649572 0.6876289), wk = 0.0272109 k( 11) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0136054 k( 12) = ( 0.0000000 0.3299144 0.1719072), wk = 0.0272109 k( 13) = ( 0.0000000 0.3299144 0.3438144), wk = 0.0272109 k( 14) = ( 0.0000000 0.3299144 0.5157217), wk = 0.0272109 k( 15) = ( 0.0000000 0.3299144 0.6876289), wk = 0.0272109 k( 16) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0136054 k( 17) = ( 0.0000000 0.4948717 0.1719072), wk = 0.0272109 k( 18) = ( 0.0000000 0.4948717 0.3438144), wk = 0.0272109 k( 19) = ( 0.0000000 0.4948717 0.5157217), wk = 0.0272109 k( 20) = ( 0.0000000 0.4948717 0.6876289), wk = 0.0272109 k( 21) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.2474358 0.1719072), wk = 0.0272109 k( 23) = ( 0.1428571 0.2474358 0.3438144), wk = 0.0272109 k( 24) = ( 0.1428571 0.2474358 0.5157217), wk = 0.0272109 k( 25) = ( 0.1428571 0.2474358 0.6876289), wk = 0.0272109 k( 26) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0272109 k( 27) = ( 0.1428571 0.4123930 0.1719072), wk = 0.0544218 k( 28) = ( 0.1428571 0.4123930 0.3438144), wk = 0.0544218 k( 29) = ( 0.1428571 0.4123930 0.5157217), wk = 0.0544218 k( 30) = ( 0.1428571 0.4123930 0.6876289), wk = 0.0544218 k( 31) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0136054 k( 32) = ( 0.1428571 0.5773503 0.1719072), wk = 0.0272109 k( 33) = ( 0.1428571 0.5773503 0.3438144), wk = 0.0272109 k( 34) = ( 0.1428571 0.5773503 0.5157217), wk = 0.0272109 k( 35) = ( 0.1428571 0.5773503 0.6876289), wk = 0.0272109 k( 36) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0136054 k( 37) = ( 0.2857143 0.4948717 0.1719072), wk = 0.0272109 k( 38) = ( 0.2857143 0.4948717 0.3438144), wk = 0.0272109 k( 39) = ( 0.2857143 0.4948717 0.5157217), wk = 0.0272109 k( 40) = ( 0.2857143 0.4948717 0.6876289), wk = 0.0272109 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022676 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0045351 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0045351 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0045351 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0045351 k( 6) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.1111111), wk = 0.0272109 k( 8) = ( 0.0000000 0.1428571 0.2222222), wk = 0.0272109 k( 9) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 10) = ( 0.0000000 0.1428571 0.4444444), wk = 0.0272109 k( 11) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 0.1111111), wk = 0.0272109 k( 13) = ( 0.0000000 0.2857143 0.2222222), wk = 0.0272109 k( 14) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 15) = ( 0.0000000 0.2857143 0.4444444), wk = 0.0272109 k( 16) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 17) = ( 0.0000000 0.4285714 0.1111111), wk = 0.0272109 k( 18) = ( 0.0000000 0.4285714 0.2222222), wk = 0.0272109 k( 19) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 20) = ( 0.0000000 0.4285714 0.4444444), wk = 0.0272109 k( 21) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.1428571 0.1111111), wk = 0.0272109 k( 23) = ( 0.1428571 0.1428571 0.2222222), wk = 0.0272109 k( 24) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 25) = ( 0.1428571 0.1428571 0.4444444), wk = 0.0272109 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 27) = ( 0.1428571 0.2857143 0.1111111), wk = 0.0544218 k( 28) = ( 0.1428571 0.2857143 0.2222222), wk = 0.0544218 k( 29) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0544218 k( 30) = ( 0.1428571 0.2857143 0.4444444), wk = 0.0544218 k( 31) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 32) = ( 0.1428571 0.4285714 0.1111111), wk = 0.0272109 k( 33) = ( 0.1428571 0.4285714 0.2222222), wk = 0.0272109 k( 34) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 35) = ( 0.1428571 0.4285714 0.4444444), wk = 0.0272109 k( 36) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 37) = ( 0.2857143 0.2857143 0.1111111), wk = 0.0272109 k( 38) = ( 0.2857143 0.2857143 0.2222222), wk = 0.0272109 k( 39) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 40) = ( 0.2857143 0.2857143 0.4444444), wk = 0.0272109 Dense grid: 61341 G-vectors FFT dimensions: ( 60, 60, 40) Smooth grid: 40293 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 286, 32) NL pseudopotentials 0.14 Mb ( 143, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1707) G-vector shells 0.01 Mb ( 747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 286, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 23.99040, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.00E-04, avg # of iterations = 1.1 total cpu time spent up to now is 6.5 secs total energy = -289.16976512 Ry Harris-Foulkes estimate = -289.33489268 Ry estimated scf accuracy < 0.20476109 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.0 secs total energy = -288.96882282 Ry Harris-Foulkes estimate = -289.51923494 Ry estimated scf accuracy < 1.97676549 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-04, avg # of iterations = 2.1 total cpu time spent up to now is 11.3 secs total energy = -289.28686737 Ry Harris-Foulkes estimate = -289.29227925 Ry estimated scf accuracy < 0.01936105 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-05, avg # of iterations = 1.7 total cpu time spent up to now is 13.1 secs total energy = -289.28842122 Ry Harris-Foulkes estimate = -289.28875156 Ry estimated scf accuracy < 0.00108709 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 3.2 total cpu time spent up to now is 15.4 secs total energy = -289.28859364 Ry Harris-Foulkes estimate = -289.28859926 Ry estimated scf accuracy < 0.00001170 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 2.9 total cpu time spent up to now is 17.8 secs total energy = -289.28859802 Ry Harris-Foulkes estimate = -289.28859970 Ry estimated scf accuracy < 0.00000351 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs total energy = -289.28859877 Ry Harris-Foulkes estimate = -289.28859896 Ry estimated scf accuracy < 0.00000050 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -289.28859886 Ry Harris-Foulkes estimate = -289.28859887 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 24.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5003 PWs) bands (ev): -75.6288 -75.6288 -44.4148 -44.4148 -39.9552 -39.9552 -39.9183 -39.9183 -37.5317 -37.5317 -37.4356 -37.4356 3.1740 3.1740 4.6476 4.6476 5.2490 5.2490 5.5560 5.5560 7.0984 7.0984 7.3021 7.3021 12.3859 12.3859 12.6277 12.6277 13.7770 13.7770 13.9173 13.9173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1719 ( 5033 PWs) bands (ev): -75.6264 -75.6264 -44.4208 -44.4208 -39.9523 -39.9523 -39.9379 -39.9379 -37.5288 -37.5288 -37.4334 -37.4334 3.4419 3.4419 4.8423 4.8423 5.3291 5.3291 5.6458 5.6458 6.7706 6.7706 6.9655 6.9655 12.9294 12.9294 13.1752 13.1752 13.8631 13.8631 13.9932 13.9932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3438 ( 5015 PWs) bands (ev): -75.6204 -75.6204 -44.4365 -44.4365 -39.9867 -39.9867 -39.9448 -39.9448 -37.5215 -37.5215 -37.4278 -37.4278 4.0767 4.0767 5.4784 5.4784 5.5275 5.5275 5.8827 5.8827 6.1347 6.1347 6.2927 6.2927 14.1080 14.1080 14.2137 14.2137 14.2597 14.2597 14.5235 14.5235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5157 ( 5075 PWs) bands (ev): -75.6135 -75.6135 -44.4549 -44.4549 -40.0411 -40.0411 -39.9362 -39.9362 -37.5132 -37.5132 -37.4214 -37.4214 4.6928 4.6928 5.4508 5.4508 5.5337 5.5337 5.9247 5.9247 6.1705 6.1705 6.8217 6.8217 12.5697 12.5697 14.4848 14.4848 14.5407 14.5407 16.0607 16.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6876 ( 5020 PWs) bands (ev): -75.6091 -75.6091 -44.4671 -44.4671 -40.0759 -40.0759 -39.9306 -39.9306 -37.5078 -37.5078 -37.4172 -37.4172 4.9789 4.9789 5.2197 5.2197 5.2395 5.2395 6.0490 6.0490 6.3706 6.3706 8.4173 8.4173 10.5521 10.5521 14.8258 14.8258 14.8339 14.8339 15.7390 15.7390 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 0.9415 0.9415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5023 PWs) bands (ev): -75.6288 -75.6288 -44.4148 -44.4148 -39.9556 -39.9556 -39.9184 -39.9184 -37.5271 -37.5271 -37.4398 -37.4398 3.3196 3.3196 4.6920 4.6920 5.2896 5.2896 5.6188 5.6188 7.0884 7.0884 7.2924 7.2924 10.9500 10.9500 11.4008 11.4008 14.7462 14.7462 15.2777 15.2777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1719 ( 5033 PWs) bands (ev): -75.6264 -75.6264 -44.4209 -44.4209 -39.9526 -39.9526 -39.9380 -39.9380 -37.5243 -37.5243 -37.4376 -37.4376 3.6017 3.6017 4.8748 4.8748 5.3625 5.3625 5.7001 5.7001 6.7508 6.7508 6.9474 6.9474 11.3609 11.3609 11.8388 11.8388 14.8514 14.8514 15.4804 15.4804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3438 ( 5036 PWs) bands (ev): -75.6204 -75.6204 -44.4366 -44.4366 -39.9867 -39.9867 -39.9450 -39.9450 -37.5173 -37.5173 -37.4319 -37.4319 4.2633 4.2633 5.4726 5.4726 5.5490 5.5490 5.8979 5.8979 6.1211 6.1211 6.2983 6.2983 12.2105 12.2105 12.8056 12.8056 14.7380 14.7380 15.9807 15.9807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.5157 ( 5021 PWs) bands (ev): -75.6135 -75.6135 -44.4549 -44.4549 -40.0410 -40.0410 -39.9364 -39.9364 -37.5092 -37.5092 -37.4254 -37.4254 4.8623 4.8623 5.3928 5.3928 5.5321 5.5321 5.9277 5.9277 6.2167 6.2167 6.8543 6.8543 12.2533 12.2533 13.8163 13.8163 13.9257 13.9257 16.1187 16.1187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.6876 ( 5018 PWs) bands (ev): -75.6091 -75.6091 -44.4672 -44.4672 -40.0758 -40.0758 -39.9308 -39.9308 -37.5040 -37.5040 -37.4212 -37.4212 4.9961 4.9961 5.1774 5.1774 5.3702 5.3702 6.0492 6.0492 6.3882 6.3882 8.4915 8.4915 10.5139 10.5139 14.5869 14.5869 14.8075 14.8075 15.4682 15.4682 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 0.0645 0.0645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5038 PWs) bands (ev): -75.6287 -75.6287 -44.4151 -44.4151 -39.9564 -39.9564 -39.9187 -39.9187 -37.5150 -37.5150 -37.4511 -37.4511 3.6552 3.6552 4.8482 4.8482 5.4088 5.4088 5.8565 5.8565 7.0642 7.0642 7.2733 7.2733 8.9838 8.9838 10.1051 10.1051 15.1872 15.1872 17.4544 17.4544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1719 ( 5042 PWs) bands (ev): -75.6264 -75.6264 -44.4211 -44.4211 -39.9534 -39.9534 -39.9381 -39.9381 -37.5124 -37.5124 -37.4488 -37.4488 3.9801 3.9801 4.9924 4.9924 5.4579 5.4579 5.9128 5.9128 6.6999 6.6999 6.9005 6.9005 9.3882 9.3882 10.5956 10.5956 15.2015 15.2015 17.6688 17.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3438 ( 5039 PWs) bands (ev): -75.6204 -75.6204 -44.4368 -44.4368 -39.9868 -39.9868 -39.9457 -39.9457 -37.5059 -37.5059 -37.4430 -37.4430 4.7297 4.7297 5.4596 5.4596 5.5804 5.5804 5.9624 5.9624 6.1464 6.1464 6.3598 6.3598 10.1439 10.1439 11.6835 11.6835 14.9963 14.9963 16.7224 16.7224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.5157 ( 5017 PWs) bands (ev): -75.6135 -75.6135 -44.4551 -44.4551 -40.0409 -40.0409 -39.9369 -39.9369 -37.4984 -37.4984 -37.4363 -37.4363 5.0894 5.0894 5.3320 5.3320 5.5829 5.5829 6.0745 6.0745 6.3720 6.3720 6.9442 6.9442 10.7510 10.7510 13.0701 13.0701 13.8529 13.8529 16.1444 16.1444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.6876 ( 5024 PWs) bands (ev): -75.6090 -75.6090 -44.4673 -44.4673 -40.0756 -40.0756 -39.9312 -39.9312 -37.4935 -37.4935 -37.4320 -37.4320 4.9007 4.9007 5.0784 5.0784 5.7462 5.7462 6.1965 6.1965 6.4972 6.4972 8.6441 8.6441 10.2505 10.2505 13.4236 13.4236 14.6515 14.6515 15.1693 15.1693 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 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 ( 5036 PWs) bands (ev): -75.6287 -75.6287 -44.4152 -44.4152 -39.9570 -39.9570 -39.9189 -39.9189 -37.5008 -37.5008 -37.4646 -37.4646 3.8957 3.8957 4.9912 4.9912 5.9315 5.9315 6.1849 6.1849 7.0278 7.0278 7.2403 7.2403 7.3249 7.3249 9.2896 9.2896 15.2833 15.2833 19.8965 19.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1719 ( 5041 PWs) bands (ev): -75.6264 -75.6264 -44.4213 -44.4213 -39.9540 -39.9540 -39.9383 -39.9383 -37.4985 -37.4985 -37.4622 -37.4622 4.2520 4.2520 5.1014 5.1014 5.8956 5.8956 6.1843 6.1843 6.6481 6.6481 6.8160 6.8160 7.8383 7.8383 9.8601 9.8601 15.2853 15.2853 19.2647 19.2647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3438 ( 5041 PWs) bands (ev): -75.6204 -75.6204 -44.4369 -44.4369 -39.9868 -39.9868 -39.9462 -39.9462 -37.4924 -37.4924 -37.4562 -37.4562 5.0740 5.0740 5.4574 5.4574 5.6355 5.6355 6.0001 6.0001 6.3053 6.3053 6.7160 6.7160 8.4672 8.4672 11.0492 11.0492 15.1896 15.1896 17.3065 17.3066 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 0.2911 0.2911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.5157 ( 5033 PWs) bands (ev): -75.6135 -75.6135 -44.4552 -44.4552 -40.0409 -40.0409 -39.9373 -39.9373 -37.4855 -37.4855 -37.4493 -37.4493 5.0731 5.0731 5.2950 5.2950 5.5979 5.5979 6.4323 6.4323 6.6625 6.6625 7.3289 7.3289 9.0595 9.0595 12.5724 12.5724 14.2386 14.2386 15.9935 15.9935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.6876 ( 5042 PWs) bands (ev): -75.6090 -75.6090 -44.4674 -44.4674 -40.0755 -40.0755 -39.9315 -39.9315 -37.4810 -37.4810 -37.4449 -37.4449 4.8088 4.8088 5.0082 5.0082 5.7594 5.7594 6.5416 6.5416 6.9776 6.9776 8.8270 8.8270 9.4860 9.4860 12.6199 12.6199 14.4198 14.4198 15.0927 15.0927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5049 PWs) bands (ev): -75.6287 -75.6287 -44.4150 -44.4150 -39.9562 -39.9562 -39.9186 -39.9186 -37.5187 -37.5187 -37.4476 -37.4476 3.5657 3.5657 4.8024 4.8024 5.3308 5.3308 5.7937 5.7937 7.0716 7.0716 7.2779 7.2779 9.5597 9.5597 10.3092 10.3092 15.5999 15.5999 16.1837 16.1837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1719 ( 5039 PWs) bands (ev): -75.6264 -75.6264 -44.4211 -44.4211 -39.9532 -39.9532 -39.9381 -39.9381 -37.5161 -37.5161 -37.4453 -37.4453 3.8784 3.8784 4.9574 4.9574 5.3926 5.3926 5.8546 5.8546 6.7152 6.7152 6.9151 6.9151 9.9824 9.9824 10.7417 10.7417 15.6464 15.6464 16.3260 16.3260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3438 ( 5035 PWs) bands (ev): -75.6204 -75.6204 -44.4367 -44.4367 -39.9868 -39.9868 -39.9455 -39.9455 -37.5094 -37.5094 -37.4395 -37.4395 4.6011 4.6011 5.4658 5.4658 5.5613 5.5613 5.9346 5.9346 6.1216 6.1216 6.3411 6.3411 10.8247 10.8247 11.6680 11.6680 15.2988 15.2988 16.5975 16.5975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.5157 ( 5020 PWs) bands (ev): -75.6135 -75.6135 -44.4550 -44.4550 -40.0410 -40.0410 -39.9368 -39.9368 -37.5017 -37.5017 -37.4329 -37.4329 5.0617 5.0617 5.3400 5.3400 5.5988 5.5988 5.9266 5.9266 6.3437 6.3437 6.9155 6.9155 11.3781 11.3781 12.7433 12.7433 14.1133 14.1133 16.2292 16.2292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.6876 ( 5014 PWs) bands (ev): -75.6090 -75.6090 -44.4673 -44.4673 -40.0757 -40.0757 -39.9311 -39.9311 -37.4968 -37.4968 -37.4286 -37.4286 4.9338 4.9338 5.1018 5.1018 5.7096 5.7096 6.0365 6.0365 6.4804 6.4804 8.6057 8.6057 10.3956 10.3956 13.8331 13.8331 14.5894 14.5894 15.2415 15.2415 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 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 ( 5047 PWs) bands (ev): -75.6287 -75.6287 -44.4152 -44.4152 -39.9569 -39.9569 -39.9188 -39.9188 -37.5049 -37.5049 -37.4607 -37.4607 3.8634 3.8634 5.0398 5.0398 5.4868 5.4868 6.1472 6.1472 7.0498 7.0498 7.2621 7.2621 7.9769 7.9769 9.2683 9.2683 15.8303 15.8303 17.8276 17.8276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1719 ( 5037 PWs) bands (ev): -75.6264 -75.6264 -44.4213 -44.4213 -39.9538 -39.9538 -39.9383 -39.9383 -37.5024 -37.5024 -37.4584 -37.4584 4.2209 4.2209 5.1462 5.1462 5.5241 5.5241 6.1645 6.1645 6.6521 6.6521 6.8500 6.8500 8.4649 8.4649 9.7592 9.7592 15.8679 15.8679 17.8444 17.8444 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 0.3271 0.3271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3438 ( 5034 PWs) bands (ev): -75.6204 -75.6204 -44.4369 -44.4369 -39.9868 -39.9868 -39.9461 -39.9461 -37.4962 -37.4962 -37.4525 -37.4525 5.0651 5.0651 5.4547 5.4547 5.5942 5.5942 5.9882 5.9882 6.1662 6.1662 6.5524 6.5524 9.2265 9.2265 10.7458 10.7458 15.7723 15.7723 17.1183 17.1183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.5157 ( 5037 PWs) bands (ev): -75.6135 -75.6135 -44.4551 -44.4551 -40.0409 -40.0409 -39.9372 -39.9372 -37.4891 -37.4891 -37.4458 -37.4458 5.0880 5.0880 5.2769 5.2769 5.7512 5.7512 6.1542 6.1542 6.5952 6.5952 7.1221 7.1221 9.9212 9.9212 11.8650 11.8650 14.6443 14.6443 16.1603 16.1603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.6876 ( 5036 PWs) bands (ev): -75.6090 -75.6090 -44.4673 -44.4673 -40.0755 -40.0755 -39.9315 -39.9315 -37.4844 -37.4844 -37.4414 -37.4414 4.8382 4.8382 5.0125 5.0125 5.8776 5.8776 6.2973 6.2973 6.7989 6.7989 8.7938 8.7938 9.9977 9.9977 12.5625 12.5625 14.2294 14.2294 15.1313 15.1313 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 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 ( 5043 PWs) bands (ev): -75.6287 -75.6287 -44.4153 -44.4153 -39.9572 -39.9572 -39.9189 -39.9189 -37.4948 -37.4948 -37.4705 -37.4705 3.9750 3.9750 5.1186 5.1186 5.9218 5.9218 6.4130 6.4130 6.9474 6.9474 7.0602 7.0602 7.2653 7.2653 8.8106 8.8106 15.8438 15.8438 19.5564 19.5564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1719 ( 5039 PWs) bands (ev): -75.6264 -75.6264 -44.4213 -44.4213 -39.9542 -39.9542 -39.9383 -39.9383 -37.4924 -37.4924 -37.4681 -37.4681 4.3438 4.3438 5.2054 5.2054 5.8988 5.8988 6.3489 6.3489 6.6016 6.6016 6.7354 6.7354 7.6913 7.6913 9.3609 9.3609 15.8850 15.8850 19.2548 19.2548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3438 ( 5038 PWs) bands (ev): -75.6203 -75.6203 -44.4370 -44.4370 -39.9868 -39.9868 -39.9463 -39.9463 -37.4865 -37.4865 -37.4621 -37.4621 5.2188 5.2188 5.4620 5.4620 5.6341 5.6341 6.0197 6.0197 6.2781 6.2781 6.8423 6.8423 8.3152 8.3152 10.4022 10.4022 15.9148 15.9148 17.4768 17.4769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.5157 ( 5038 PWs) bands (ev): -75.6135 -75.6135 -44.4552 -44.4552 -40.0408 -40.0408 -39.9374 -39.9374 -37.4797 -37.4797 -37.4552 -37.4552 5.0667 5.0667 5.2452 5.2452 5.7335 5.7335 6.3715 6.3715 6.7117 6.7117 7.5993 7.5993 8.8971 8.8971 11.5640 11.5640 15.0407 15.0407 15.9664 15.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.6876 ( 5047 PWs) bands (ev): -75.6090 -75.6090 -44.4674 -44.4674 -40.0755 -40.0755 -39.9316 -39.9316 -37.4753 -37.4753 -37.4507 -37.4507 4.7962 4.7962 4.9743 4.9743 5.8438 5.8438 6.4635 6.4635 7.1414 7.1414 9.1676 9.1676 9.3319 9.3319 12.0486 12.0486 14.1057 14.1057 15.0845 15.0845 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 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 ( 5047 PWs) bands (ev): -75.6287 -75.6287 -44.4153 -44.4153 -39.9573 -39.9573 -39.9190 -39.9190 -37.4912 -37.4912 -37.4741 -37.4741 4.0228 4.0228 5.3976 5.3976 5.5819 5.5819 6.2708 6.2708 7.0534 7.0534 7.2360 7.2360 7.4605 7.4605 8.3012 8.3012 16.7790 16.7790 18.2359 18.2359 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1719 ( 5048 PWs) bands (ev): -75.6264 -75.6264 -44.4213 -44.4213 -39.9542 -39.9542 -39.9384 -39.9384 -37.4888 -37.4888 -37.4717 -37.4717 4.4012 4.4012 5.4386 5.4386 5.6191 5.6191 6.3222 6.3222 6.5834 6.5834 6.7325 6.7325 8.0685 8.0685 8.8056 8.8056 16.8938 16.8938 18.1032 18.1032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3438 ( 5037 PWs) bands (ev): -75.6203 -75.6203 -44.4370 -44.4370 -39.9868 -39.9868 -39.9464 -39.9464 -37.4828 -37.4828 -37.4657 -37.4657 5.3554 5.3554 5.4684 5.4684 5.6105 5.6105 6.0839 6.0839 6.1713 6.1713 6.7054 6.7054 8.8266 8.8266 9.6484 9.6484 16.9683 16.9683 17.3949 17.3949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.5157 ( 5041 PWs) bands (ev): -75.6135 -75.6135 -44.4552 -44.4552 -40.0408 -40.0408 -39.9375 -39.9375 -37.4759 -37.4759 -37.4590 -37.4590 5.0710 5.0710 5.2091 5.2091 5.9373 5.9373 6.2144 6.2144 6.6988 6.6988 7.5344 7.5344 9.5517 9.5517 10.5219 10.5219 15.5822 15.5822 16.1231 16.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.6876 ( 5044 PWs) bands (ev): -75.6090 -75.6090 -44.4674 -44.4674 -40.0754 -40.0754 -39.9317 -39.9317 -37.4715 -37.4715 -37.4545 -37.4545 4.8008 4.8008 4.9478 4.9478 5.9870 5.9870 6.3176 6.3176 7.1104 7.1104 9.1778 9.1778 9.9822 9.9822 11.2080 11.2080 14.0022 14.0022 15.1069 15.1069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4551 ev ! total energy = -289.28859887 Ry Harris-Foulkes estimate = -289.28859887 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -174.90200175 Ry hartree contribution = 91.62891781 Ry xc contribution = -38.17982528 Ry ewald contribution = -167.83557296 Ry smearing contrib. (-TS) = -0.00011669 Ry convergence has been achieved in 9 iterations Writing output data file Li2Pd.save init_run : 0.92s CPU 1.00s WALL ( 1 calls) electrons : 21.26s CPU 21.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.54s CPU 17.96s WALL ( 10 calls) sum_band : 3.33s CPU 3.41s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.31s CPU 0.33s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 840 calls) cegterg : 16.69s CPU 16.99s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.46s WALL ( 400 calls) addusdens : 0.27s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 12.10s CPU 12.26s WALL ( 1427 calls) s_psi : 0.31s CPU 0.31s WALL ( 1427 calls) g_psi : 0.02s CPU 0.03s WALL ( 987 calls) cdiaghg : 3.49s CPU 3.61s WALL ( 1347 calls) cegterg:over : 0.38s CPU 0.41s WALL ( 987 calls) cegterg:upda : 0.38s CPU 0.37s WALL ( 987 calls) cegterg:last : 0.15s CPU 0.17s WALL ( 400 calls) cdiaghg:chol : 0.24s CPU 0.22s WALL ( 1347 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 1347 calls) cdiaghg:para : 0.19s CPU 0.24s WALL ( 2694 calls) Called by h_psi: h_psi:vloc : 11.21s CPU 11.39s WALL ( 1427 calls) h_psi:vnl : 0.86s CPU 0.83s WALL ( 1427 calls) add_vuspsi : 0.44s CPU 0.40s WALL ( 1427 calls) General routines calbec : 0.54s CPU 0.55s WALL ( 1827 calls) fft : 0.10s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 12.51s CPU 12.71s WALL ( 154684 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 4.75s CPU 4.78s WALL ( 155068 calls) PWSCF : 24.68s CPU 26.44s WALL This run was terminated on: 20:16: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=