Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:41 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 52 49 14 1152 1059 168 Max 53 50 15 1154 1076 171 Sum 1879 1789 511 41499 38505 6059 bravais-lattice index = 14 lattice parameter (alat) = 7.9104 a.u. unit-cell volume = 272.5025 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 433.0000 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)= 7.910393 celldm(2)= 1.000000 celldm(3)= 0.635690 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 0.635690 ) 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 1.573093 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020408 k( 2) = ( 0.0000000 0.0000000 0.1573093), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.3146186), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.4719278), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.6292371), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 -0.7865464), wk = 0.0020408 k( 7) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0122449 k( 8) = ( 0.0000000 0.1649572 0.1573093), wk = 0.0244898 k( 9) = ( 0.0000000 0.1649572 0.3146186), wk = 0.0244898 k( 10) = ( 0.0000000 0.1649572 0.4719278), wk = 0.0244898 k( 11) = ( 0.0000000 0.1649572 0.6292371), wk = 0.0244898 k( 12) = ( 0.0000000 0.1649572 -0.7865464), wk = 0.0122449 k( 13) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0122449 k( 14) = ( 0.0000000 0.3299144 0.1573093), wk = 0.0244898 k( 15) = ( 0.0000000 0.3299144 0.3146186), wk = 0.0244898 k( 16) = ( 0.0000000 0.3299144 0.4719278), wk = 0.0244898 k( 17) = ( 0.0000000 0.3299144 0.6292371), wk = 0.0244898 k( 18) = ( 0.0000000 0.3299144 -0.7865464), wk = 0.0122449 k( 19) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0122449 k( 20) = ( 0.0000000 0.4948717 0.1573093), wk = 0.0244898 k( 21) = ( 0.0000000 0.4948717 0.3146186), wk = 0.0244898 k( 22) = ( 0.0000000 0.4948717 0.4719278), wk = 0.0244898 k( 23) = ( 0.0000000 0.4948717 0.6292371), wk = 0.0244898 k( 24) = ( 0.0000000 0.4948717 -0.7865464), wk = 0.0122449 k( 25) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0122449 k( 26) = ( 0.1428571 0.2474358 0.1573093), wk = 0.0244898 k( 27) = ( 0.1428571 0.2474358 0.3146186), wk = 0.0244898 k( 28) = ( 0.1428571 0.2474358 0.4719278), wk = 0.0244898 k( 29) = ( 0.1428571 0.2474358 0.6292371), wk = 0.0244898 k( 30) = ( 0.1428571 0.2474358 -0.7865464), wk = 0.0122449 k( 31) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0244898 k( 32) = ( 0.1428571 0.4123930 0.1573093), wk = 0.0489796 k( 33) = ( 0.1428571 0.4123930 0.3146186), wk = 0.0489796 k( 34) = ( 0.1428571 0.4123930 0.4719278), wk = 0.0489796 k( 35) = ( 0.1428571 0.4123930 0.6292371), wk = 0.0489796 k( 36) = ( 0.1428571 0.4123930 -0.7865464), wk = 0.0244898 k( 37) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0122449 k( 38) = ( 0.1428571 0.5773503 0.1573093), wk = 0.0244898 k( 39) = ( 0.1428571 0.5773503 0.3146186), wk = 0.0244898 k( 40) = ( 0.1428571 0.5773503 0.4719278), wk = 0.0244898 k( 41) = ( 0.1428571 0.5773503 0.6292371), wk = 0.0244898 k( 42) = ( 0.1428571 0.5773503 -0.7865464), wk = 0.0122449 k( 43) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0122449 k( 44) = ( 0.2857143 0.4948717 0.1573093), wk = 0.0244898 k( 45) = ( 0.2857143 0.4948717 0.3146186), wk = 0.0244898 k( 46) = ( 0.2857143 0.4948717 0.4719278), wk = 0.0244898 k( 47) = ( 0.2857143 0.4948717 0.6292371), wk = 0.0244898 k( 48) = ( 0.2857143 0.4948717 -0.7865464), wk = 0.0122449 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020408 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020408 k( 7) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0122449 k( 8) = ( 0.0000000 0.1428571 0.1000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.1428571 0.3000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0122449 k( 13) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0122449 k( 14) = ( 0.0000000 0.2857143 0.1000000), wk = 0.0244898 k( 15) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 16) = ( 0.0000000 0.2857143 0.3000000), wk = 0.0244898 k( 17) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0122449 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0122449 k( 20) = ( 0.0000000 0.4285714 0.1000000), wk = 0.0244898 k( 21) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 22) = ( 0.0000000 0.4285714 0.3000000), wk = 0.0244898 k( 23) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 24) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0122449 k( 25) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0122449 k( 26) = ( 0.1428571 0.1428571 0.1000000), wk = 0.0244898 k( 27) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0244898 k( 28) = ( 0.1428571 0.1428571 0.3000000), wk = 0.0244898 k( 29) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0244898 k( 30) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0122449 k( 31) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0244898 k( 32) = ( 0.1428571 0.2857143 0.1000000), wk = 0.0489796 k( 33) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 34) = ( 0.1428571 0.2857143 0.3000000), wk = 0.0489796 k( 35) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 36) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0244898 k( 37) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0122449 k( 38) = ( 0.1428571 0.4285714 0.1000000), wk = 0.0244898 k( 39) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0244898 k( 40) = ( 0.1428571 0.4285714 0.3000000), wk = 0.0244898 k( 41) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0244898 k( 42) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0122449 k( 43) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0122449 k( 44) = ( 0.2857143 0.2857143 0.1000000), wk = 0.0244898 k( 45) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0244898 k( 46) = ( 0.2857143 0.2857143 0.3000000), wk = 0.0244898 k( 47) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0244898 k( 48) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0122449 Dense grid: 41499 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 38505 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 280, 24) NL pseudopotentials 0.13 Mb ( 140, 62) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1154) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 280, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 62, 2, 24) Arrays for rho mixing 0.36 Mb ( 2916, 8) Initial potential from superposition of free atoms starting charge 15.99061, renormalised to 16.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 4.7 secs total energy = -94.83068818 Ry Harris-Foulkes estimate = -95.05683682 Ry estimated scf accuracy < 0.29954141 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 2.2 total cpu time spent up to now is 6.7 secs total energy = -94.89877962 Ry Harris-Foulkes estimate = -95.22002332 Ry estimated scf accuracy < 0.78653823 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.6 secs total energy = -94.99933523 Ry Harris-Foulkes estimate = -95.00515385 Ry estimated scf accuracy < 0.01039541 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-05, avg # of iterations = 4.1 total cpu time spent up to now is 11.3 secs total energy = -95.00382646 Ry Harris-Foulkes estimate = -95.00735075 Ry estimated scf accuracy < 0.01051231 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-05, avg # of iterations = 1.1 total cpu time spent up to now is 12.9 secs total energy = -95.00520006 Ry Harris-Foulkes estimate = -95.00526449 Ry estimated scf accuracy < 0.00011255 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 4.4 total cpu time spent up to now is 15.6 secs total energy = -95.00531253 Ry Harris-Foulkes estimate = -95.00539058 Ry estimated scf accuracy < 0.00024259 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-07, avg # of iterations = 1.9 total cpu time spent up to now is 17.3 secs total energy = -95.00533115 Ry Harris-Foulkes estimate = -95.00533345 Ry estimated scf accuracy < 0.00001573 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-08, avg # of iterations = 2.5 total cpu time spent up to now is 19.2 secs total energy = -95.00533141 Ry Harris-Foulkes estimate = -95.00533347 Ry estimated scf accuracy < 0.00000649 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.5 total cpu time spent up to now is 21.0 secs total energy = -95.00533260 Ry Harris-Foulkes estimate = -95.00533260 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-10, avg # of iterations = 4.1 total cpu time spent up to now is 23.6 secs total energy = -95.00533267 Ry Harris-Foulkes estimate = -95.00533268 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 1.0 total cpu time spent up to now is 25.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4811 PWs) bands (ev): -37.7605 -37.7605 -37.6537 -37.6537 1.2973 1.2973 3.4179 3.4179 4.0890 4.0890 4.9606 4.9606 7.0240 7.0240 7.6104 7.6104 11.2430 11.2430 12.1980 12.1980 14.1218 14.1218 14.6094 14.6094 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 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1573 ( 4799 PWs) bands (ev): -37.7575 -37.7575 -37.6513 -37.6513 1.6009 1.6009 3.5988 3.5988 4.1655 4.1655 5.0636 5.0636 6.5566 6.5566 7.1245 7.1245 11.8725 11.8725 12.8270 12.8270 14.1670 14.1670 14.6250 14.6250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3146 ( 4774 PWs) bands (ev): -37.7496 -37.7496 -37.6450 -37.6450 2.3513 2.3513 4.1729 4.1729 4.3553 4.3553 5.3481 5.3481 5.7244 5.7244 6.2002 6.2002 13.2557 13.2557 14.1229 14.1229 14.3936 14.3936 14.6548 14.6548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4719 ( 4816 PWs) bands (ev): -37.7400 -37.7400 -37.6372 -37.6372 3.1223 3.1223 4.4820 4.4820 4.5042 4.5042 5.4909 5.4909 5.7353 5.7353 5.8559 5.8559 13.5164 13.5164 14.4008 14.4008 14.6598 14.6598 14.9650 14.9650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6292 ( 4828 PWs) bands (ev): -37.7321 -37.7321 -37.6309 -37.6309 3.5625 3.5625 4.2040 4.2040 4.2870 4.2870 5.3636 5.3636 6.0849 6.0849 7.3680 7.3680 11.7677 11.7677 14.5385 14.5385 14.6225 14.6225 15.4756 15.4756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7865 ( 4816 PWs) bands (ev): -37.7291 -37.7291 -37.6285 -37.6285 3.5984 3.5984 4.1443 4.1443 4.2062 4.2062 5.4097 5.4097 6.2292 6.2292 8.3610 8.3610 10.8275 10.8275 14.5937 14.5937 14.5941 14.5941 15.3303 15.3303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4804 PWs) bands (ev): -37.7557 -37.7557 -37.6583 -37.6583 1.4171 1.4171 3.4903 3.4903 4.1475 4.1475 5.0393 5.0393 7.0087 7.0087 7.5934 7.5934 10.1350 10.1350 11.0547 11.0547 14.9316 14.9316 15.6036 15.6036 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 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1573 ( 4794 PWs) bands (ev): -37.7528 -37.7528 -37.6559 -37.6559 1.7356 1.7356 3.6590 3.6590 4.2170 4.2170 5.1336 5.1336 6.5199 6.5199 7.0918 7.0918 10.6686 10.6686 11.5941 11.5941 14.9962 14.9962 15.7144 15.7144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3146 ( 4799 PWs) bands (ev): -37.7450 -37.7450 -37.6496 -37.6496 2.5285 2.5285 4.1909 4.1909 4.3875 4.3875 5.3818 5.3818 5.6933 5.6933 6.1868 6.1868 11.6843 11.6843 12.6433 12.6433 15.0536 15.0536 15.9688 15.9688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4719 ( 4805 PWs) bands (ev): -37.7355 -37.7355 -37.6417 -37.6417 3.3241 3.3241 4.3814 4.3814 4.5750 4.5750 5.4136 5.4136 5.8229 5.8229 5.8808 5.8808 12.4375 12.4375 13.6124 13.6124 14.1885 14.1885 15.7736 15.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.6292 ( 4822 PWs) bands (ev): -37.7277 -37.7277 -37.6354 -37.6354 3.6817 3.6817 4.1769 4.1769 4.3357 4.3357 5.3503 5.3503 6.1145 6.1145 7.4242 7.4242 11.5780 11.5780 14.1713 14.1713 14.5128 14.5128 15.4831 15.4831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.7865 ( 4816 PWs) bands (ev): -37.7247 -37.7247 -37.6329 -37.6329 3.6379 3.6379 4.0886 4.0886 4.3609 4.3609 5.3971 5.3971 6.2417 6.2417 8.4788 8.4788 10.6772 10.6772 14.7468 14.7468 14.8049 14.8049 14.9715 14.9715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4810 PWs) bands (ev): -37.7428 -37.7428 -37.6710 -37.6710 1.6886 1.6886 3.7049 3.7049 4.3338 4.3338 5.3139 5.3139 6.9621 6.9621 7.5476 7.5476 8.2735 8.2735 9.6060 9.6060 15.4104 15.4104 17.4989 17.4989 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1573 ( 4791 PWs) bands (ev): -37.7400 -37.7400 -37.6685 -37.6685 2.0455 2.0455 3.8411 3.8411 4.3819 4.3819 5.3812 5.3812 6.4010 6.4010 6.9898 6.9898 8.8091 8.8091 10.2060 10.2060 15.4140 15.4140 17.6695 17.6695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3146 ( 4802 PWs) bands (ev): -37.7325 -37.7325 -37.6619 -37.6619 2.9649 2.9649 4.2449 4.2449 4.4812 4.4812 5.4873 5.4873 5.6555 5.6555 6.1763 6.1763 9.6068 9.6068 11.3182 11.3182 15.3571 15.3571 17.0645 17.0645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4719 ( 4813 PWs) bands (ev): -37.7233 -37.7233 -37.6539 -37.6539 3.7945 3.7945 4.2693 4.2693 4.6611 4.6611 5.3703 5.3703 5.8997 5.8997 6.0520 6.0520 10.2790 10.2790 12.5893 12.5893 14.6175 14.6175 15.9836 15.9836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.6292 ( 4827 PWs) bands (ev): -37.7158 -37.7158 -37.6473 -37.6473 3.7358 3.7358 4.0986 4.0986 4.7343 4.7343 5.4071 5.4071 6.2503 6.2503 7.5286 7.5286 10.4895 10.4895 13.4985 13.4985 14.0548 14.0548 15.6033 15.6033 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.7865 ( 4816 PWs) bands (ev): -37.7129 -37.7129 -37.6449 -37.6449 3.5989 3.5989 3.9715 3.9715 4.8790 4.8790 5.4648 5.4648 6.3426 6.3426 8.7027 8.7027 10.0787 10.0787 13.2710 13.2710 15.1595 15.1595 15.3242 15.3242 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 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 ( 4808 PWs) bands (ev): -37.7276 -37.7276 -37.6860 -37.6860 1.8974 1.8974 3.8793 3.8793 4.8661 4.8661 5.7088 5.7088 6.4491 6.4491 7.0473 7.0473 7.5855 7.5855 8.6291 8.6291 15.5132 15.5132 19.6178 19.6179 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1573 ( 4807 PWs) bands (ev): -37.7248 -37.7248 -37.6834 -37.6834 2.2857 2.2857 3.9874 3.9874 4.8669 4.8669 5.6934 5.6934 6.1240 6.1240 6.7381 6.7381 7.5838 7.5838 9.3654 9.3654 15.5131 15.5131 19.4789 19.4789 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3146 ( 4808 PWs) bands (ev): -37.7177 -37.7177 -37.6767 -37.6767 3.3277 3.3277 4.2842 4.2842 4.7018 4.7018 5.5242 5.5242 5.7702 5.7702 6.2401 6.2401 8.0350 8.0350 10.5587 10.5587 15.5020 15.5020 17.6973 17.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.4719 ( 4838 PWs) bands (ev): -37.7088 -37.7088 -37.6684 -37.6684 4.0661 4.0661 4.2052 4.2052 4.7934 4.7934 5.6368 5.6368 5.9237 5.9237 6.3809 6.3809 8.4804 8.4804 11.9478 11.9478 15.0800 15.0800 16.0513 16.0513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.6292 ( 4818 PWs) bands (ev): -37.7016 -37.7016 -37.6616 -37.6616 3.6804 3.6804 4.0284 4.0284 4.9388 4.9388 5.9848 5.9848 6.5621 6.5621 7.5816 7.5816 8.8509 8.8509 13.3903 13.3903 13.5842 13.5842 15.9152 15.9152 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.7865 ( 4826 PWs) bands (ev): -37.6988 -37.6988 -37.6590 -37.6590 3.5258 3.5258 3.8861 3.8861 5.0357 5.0357 6.1064 6.1064 6.6528 6.6528 8.5625 8.5625 9.1560 9.1560 12.3654 12.3654 15.2265 15.2265 15.6012 15.6012 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 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 ( 4789 PWs) bands (ev): -37.7468 -37.7468 -37.6670 -37.6670 1.6154 1.6154 3.6478 3.6478 4.2420 4.2420 5.2287 5.2287 6.9795 6.9795 7.5649 7.5649 8.7680 8.7680 9.9513 9.9513 15.5738 15.5738 16.4635 16.4635 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1573 ( 4800 PWs) bands (ev): -37.7439 -37.7439 -37.6646 -37.6646 1.9617 1.9617 3.7926 3.7926 4.2994 4.2994 5.3036 5.3036 6.4424 6.4424 7.0252 7.0252 9.3105 9.3105 10.4980 10.4980 15.6166 15.6166 16.5476 16.5476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3146 ( 4803 PWs) bands (ev): -37.7364 -37.7364 -37.6581 -37.6581 2.8432 2.8432 4.2323 4.2323 4.4346 4.4346 5.4507 5.4507 5.6623 5.6623 6.1751 6.1751 10.2100 10.2100 11.4978 11.4978 15.6093 15.6093 16.6436 16.6436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.4719 ( 4822 PWs) bands (ev): -37.7270 -37.7270 -37.6501 -37.6501 3.6707 3.6707 4.3039 4.3039 4.6232 4.6232 5.3441 5.3441 5.8864 5.8864 5.9972 5.9972 10.9831 10.9831 12.5151 12.5151 14.6855 14.6855 16.1170 16.1170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.6292 ( 4825 PWs) bands (ev): -37.7195 -37.7195 -37.6436 -37.6436 3.7432 3.7432 4.1254 4.1254 4.6118 4.6118 5.3314 5.3314 6.2098 6.2098 7.5036 7.5036 10.9886 10.9886 13.4254 13.4254 14.1778 14.1778 15.5951 15.5951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.7865 ( 4814 PWs) bands (ev): -37.7166 -37.7166 -37.6412 -37.6412 3.6197 3.6197 4.0046 4.0046 4.7476 4.7476 5.3785 5.3785 6.3108 6.3108 8.6506 8.6506 10.3471 10.3471 14.0361 14.0361 14.7167 14.7167 15.0028 15.0028 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 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 ( 4808 PWs) bands (ev): -37.7318 -37.7318 -37.6818 -37.6818 1.8623 1.8623 3.9268 3.9268 4.4764 4.4764 5.5968 5.5968 6.8571 6.8571 7.2473 7.2473 7.5799 7.5799 8.8063 8.8063 15.7786 15.7786 17.8881 17.8881 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1573 ( 4809 PWs) bands (ev): -37.7290 -37.7290 -37.6793 -37.6793 2.2472 2.2472 4.0339 4.0339 4.5130 4.5130 5.6287 5.6287 6.2456 6.2456 6.8463 6.8463 7.9755 7.9755 9.4347 9.4347 15.8182 15.8182 17.9114 17.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3146 ( 4804 PWs) bands (ev): -37.7218 -37.7218 -37.6726 -37.6726 3.2809 3.2809 4.3070 4.3070 4.5493 4.5493 5.4874 5.4874 5.7195 5.7195 6.1911 6.1911 8.6764 8.6764 10.4501 10.4501 15.9081 15.9081 17.4971 17.4971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.4719 ( 4816 PWs) bands (ev): -37.7128 -37.7128 -37.6644 -37.6644 4.0258 4.0258 4.2603 4.2603 4.7973 4.7973 5.3829 5.3829 5.9097 5.9097 6.2476 6.2476 9.3082 9.3082 11.5124 11.5124 15.3924 15.3924 16.2349 16.2349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.6292 ( 4818 PWs) bands (ev): -37.7055 -37.7055 -37.6577 -37.6577 3.6973 3.6973 4.0459 4.0459 5.0493 5.0493 5.5620 5.5620 6.4313 6.4313 7.5857 7.5857 9.7169 9.7169 12.4261 12.4261 14.0557 14.0557 15.8288 15.8288 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 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7865 ( 4816 PWs) bands (ev): -37.7027 -37.7027 -37.6551 -37.6551 3.5466 3.5466 3.9061 3.9061 5.1450 5.1450 5.6830 5.6830 6.5145 6.5145 8.7913 8.7913 9.6477 9.6477 12.5251 12.5251 13.8981 13.8981 15.3562 15.3562 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 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 ( 4796 PWs) bands (ev): -37.7208 -37.7208 -37.6927 -37.6927 1.9675 1.9675 4.0303 4.0303 4.9535 4.9535 5.5910 5.5910 6.3984 6.3984 7.0102 7.0102 7.5603 7.5603 8.2378 8.2378 15.8034 15.8034 19.2583 19.2583 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1573 ( 4807 PWs) bands (ev): -37.7181 -37.7181 -37.6901 -37.6901 2.3684 2.3684 4.1190 4.1190 4.9521 4.9521 5.5491 5.5491 6.1613 6.1613 6.6254 6.6254 7.5543 7.5543 8.9696 8.9696 15.8458 15.8458 19.1269 19.1269 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3146 ( 4825 PWs) bands (ev): -37.7110 -37.7110 -37.6833 -37.6833 3.4732 3.4732 4.3318 4.3318 4.7165 4.7165 5.4849 5.4849 5.7959 5.7959 6.1766 6.1766 7.9917 7.9917 10.0186 10.0186 15.9686 15.9686 17.8524 17.8524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.4719 ( 4803 PWs) bands (ev): -37.7022 -37.7022 -37.6748 -37.6748 4.0782 4.0782 4.2627 4.2627 4.9157 4.9157 5.6445 5.6445 5.9045 5.9045 6.3835 6.3835 8.4379 8.4379 11.1208 11.1208 15.7768 15.7768 16.2526 16.2526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.6292 ( 4808 PWs) bands (ev): -37.6952 -37.6952 -37.6680 -37.6680 3.6644 3.6644 4.0085 4.0085 5.0705 5.0705 6.0227 6.0227 6.6397 6.6397 7.6207 7.6207 8.8223 8.8223 12.0517 12.0517 14.0667 14.0667 16.0192 16.0193 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 0.9433 0.9433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.7865 ( 4810 PWs) bands (ev): -37.6924 -37.6924 -37.6654 -37.6654 3.5089 3.5089 3.8636 3.8636 5.1378 5.1378 6.1274 6.1274 6.7759 6.7759 8.5960 8.5960 9.2328 9.2328 11.9638 11.9638 13.6665 13.6665 15.6263 15.6263 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 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 ( 4809 PWs) bands (ev): -37.7165 -37.7165 -37.6970 -37.6970 2.0083 2.0083 4.3168 4.3168 4.6176 4.6176 5.4299 5.4299 6.8103 6.8103 7.0172 7.0172 7.4867 7.4867 7.9376 7.9376 16.1873 16.1873 18.5259 18.5259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1573 ( 4815 PWs) bands (ev): -37.7138 -37.7138 -37.6944 -37.6944 2.4180 2.4180 4.3699 4.3699 4.6619 4.6619 5.4303 5.4303 6.2756 6.2756 6.6176 6.6176 7.7911 7.7911 8.5849 8.5849 16.2847 16.2847 18.4431 18.4431 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3146 ( 4815 PWs) bands (ev): -37.7068 -37.7068 -37.6875 -37.6875 3.5773 3.5773 4.4407 4.4407 4.6015 4.6015 5.4311 5.4311 5.7682 5.7682 6.0780 6.0780 8.4475 8.4475 9.4111 9.4111 16.5218 16.5218 17.9589 17.9589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.4719 ( 4807 PWs) bands (ev): -37.6980 -37.6980 -37.6791 -37.6791 4.0716 4.0716 4.3125 4.3125 5.1925 5.1925 5.3935 5.3935 5.8739 5.8739 6.2458 6.2458 9.0668 9.0668 10.1996 10.1996 16.1714 16.1714 16.7258 16.7258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.6292 ( 4794 PWs) bands (ev): -37.6909 -37.6909 -37.6722 -37.6722 3.6597 3.6597 3.9980 3.9980 5.2579 5.2579 5.8776 5.8776 6.5110 6.5110 7.6494 7.6494 9.5549 9.5549 10.8578 10.8578 14.2760 14.2760 15.9263 15.9263 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 0.6694 0.6694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.7865 ( 4808 PWs) bands (ev): -37.6883 -37.6883 -37.6696 -37.6696 3.5048 3.5048 3.8526 3.8526 5.2833 5.2833 5.9923 5.9923 6.6710 6.6710 8.8598 8.8598 9.7509 9.7509 11.1487 11.1487 13.0959 13.0959 15.5160 15.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6590 ev ! total energy = -95.00533267 Ry Harris-Foulkes estimate = -95.00533267 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.74004112 Ry hartree contribution = 15.82007816 Ry xc contribution = -31.04957966 Ry ewald contribution = -65.03573907 Ry smearing contrib. (-TS) = -0.00005098 Ry convergence has been achieved in 11 iterations Writing output data file Li2Pt.save init_run : 0.98s CPU 1.05s WALL ( 1 calls) electrons : 22.16s CPU 22.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.60s CPU 19.04s WALL ( 11 calls) sum_band : 3.22s CPU 3.27s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.30s CPU 0.30s WALL ( 12 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 1104 calls) cegterg : 17.58s CPU 17.84s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.60s WALL ( 528 calls) addusdens : 0.20s CPU 0.19s WALL ( 11 calls) Called by *egterg: h_psi : 12.58s CPU 12.78s WALL ( 1980 calls) s_psi : 0.31s CPU 0.34s WALL ( 1980 calls) g_psi : 0.06s CPU 0.04s WALL ( 1404 calls) cdiaghg : 4.08s CPU 4.13s WALL ( 1932 calls) cegterg:over : 0.39s CPU 0.41s WALL ( 1404 calls) cegterg:upda : 0.36s CPU 0.37s WALL ( 1404 calls) cegterg:last : 0.15s CPU 0.15s WALL ( 528 calls) cdiaghg:chol : 0.28s CPU 0.24s WALL ( 1932 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1932 calls) cdiaghg:para : 0.25s CPU 0.30s WALL ( 3864 calls) Called by h_psi: h_psi:vloc : 11.74s CPU 11.92s WALL ( 1980 calls) h_psi:vnl : 0.82s CPU 0.84s WALL ( 1980 calls) add_vuspsi : 0.44s CPU 0.41s WALL ( 1980 calls) General routines calbec : 0.51s CPU 0.55s WALL ( 2508 calls) fft : 0.08s CPU 0.06s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 13.24s CPU 13.45s WALL ( 163940 calls) interpolate : 0.02s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 4.93s CPU 4.99s WALL ( 164388 calls) PWSCF : 25.45s CPU 27.62s WALL This run was terminated on: 20:16: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=