Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:36 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 55 41 11 2545 1605 239 Max 56 42 12 2549 1631 244 Sum 1993 1483 421 91653 58241 8695 bravais-lattice index = 14 lattice parameter (alat) = 8.1806 a.u. unit-cell volume = 602.2628 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 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)= 8.180624 celldm(2)= 1.000000 celldm(3)= 1.270270 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 1.270270 ) 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 0.787234 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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 ) ( 0.6351351 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1574468), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3148936), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1574468), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3148936), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1574468), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3148936), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1574468), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3148936), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1574468), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3148936), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1574468), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3148936), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1574468), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3148936), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1574468), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3148936), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 91653 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 58241 G-vectors FFT dimensions: ( 48, 48, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 422, 68) NL pseudopotentials 0.66 Mb ( 211, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2547) G-vector shells 0.01 Mb ( 1247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 422, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 55.99408, renormalised to 56.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs total energy = -549.76492848 Ry Harris-Foulkes estimate = -550.54719406 Ry estimated scf accuracy < 1.03967322 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 3.6 total cpu time spent up to now is 15.9 secs total energy = -549.16774257 Ry Harris-Foulkes estimate = -550.85210606 Ry estimated scf accuracy < 5.23057236 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 4.1 total cpu time spent up to now is 21.5 secs total energy = -549.88046241 Ry Harris-Foulkes estimate = -550.82345975 Ry estimated scf accuracy < 5.15115387 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 3.7 total cpu time spent up to now is 26.4 secs total energy = -550.22579656 Ry Harris-Foulkes estimate = -550.24220551 Ry estimated scf accuracy < 0.08614176 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 3.9 total cpu time spent up to now is 31.5 secs total energy = -550.24324530 Ry Harris-Foulkes estimate = -550.24518765 Ry estimated scf accuracy < 0.00688873 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.3 total cpu time spent up to now is 36.5 secs total energy = -550.24507484 Ry Harris-Foulkes estimate = -550.24537759 Ry estimated scf accuracy < 0.00239633 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 1.9 total cpu time spent up to now is 40.4 secs total energy = -550.24511562 Ry Harris-Foulkes estimate = -550.24520753 Ry estimated scf accuracy < 0.00033033 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-07, avg # of iterations = 4.2 total cpu time spent up to now is 45.6 secs total energy = -550.24519251 Ry Harris-Foulkes estimate = -550.24524108 Ry estimated scf accuracy < 0.00032361 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 1.2 total cpu time spent up to now is 49.2 secs total energy = -550.24521568 Ry Harris-Foulkes estimate = -550.24521633 Ry estimated scf accuracy < 0.00000184 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 4.3 total cpu time spent up to now is 56.4 secs total energy = -550.24521799 Ry Harris-Foulkes estimate = -550.24521902 Ry estimated scf accuracy < 0.00000606 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 2.1 total cpu time spent up to now is 60.5 secs total energy = -550.24521851 Ry Harris-Foulkes estimate = -550.24521852 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 65.6 secs total energy = -550.24521853 Ry Harris-Foulkes estimate = -550.24521853 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 1.2 total cpu time spent up to now is 69.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7259 PWs) bands (ev): -65.0757 -65.0757 -65.0598 -65.0598 -34.8478 -34.8478 -34.8086 -34.8086 -33.6778 -33.6778 -33.6174 -33.6174 -33.6021 -33.6021 -33.5833 -33.5833 3.7647 3.7647 6.8657 6.8657 8.2877 8.2877 8.6218 8.6218 8.7839 8.7839 8.9748 8.9748 9.3884 9.3884 9.4646 9.4646 9.5008 9.5008 9.8752 9.8752 10.3732 10.3732 11.1138 11.1138 11.6185 11.6185 11.7997 11.7997 12.0295 12.0295 12.3629 12.3629 13.0690 13.0690 13.3671 13.3671 13.5606 13.5606 13.5877 13.5877 14.1816 14.1816 14.2434 14.2434 15.1872 15.1872 17.1394 17.1394 17.7610 17.7610 18.0033 18.0038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0021 0.0021 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1574 ( 7295 PWs) bands (ev): -65.0786 -65.0786 -65.0608 -65.0608 -34.8437 -34.8437 -34.8120 -34.8120 -33.6692 -33.6692 -33.6161 -33.6161 -33.6036 -33.6036 -33.5930 -33.5930 3.9854 3.9854 6.5088 6.5088 8.2886 8.2886 8.5303 8.5303 8.7344 8.7344 8.8284 8.8284 9.0872 9.0872 9.4620 9.4620 9.6637 9.6637 9.9155 9.9155 10.4018 10.4018 10.8038 10.8038 11.8708 11.8708 12.2261 12.2261 12.4307 12.4307 12.7899 12.7899 13.1123 13.1123 13.3834 13.3834 13.5079 13.5079 13.5088 13.5088 13.9817 13.9817 14.0819 14.0819 15.3882 15.3882 17.1562 17.1562 17.6779 17.6780 17.9066 17.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0909 0.0909 0.0851 0.0851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3149 ( 7290 PWs) bands (ev): -65.0717 -65.0717 -65.0668 -65.0668 -34.8333 -34.8333 -34.8212 -34.8212 -33.6465 -33.6465 -33.6173 -33.6173 -33.6122 -33.6122 -33.6075 -33.6075 4.6232 4.6232 5.5736 5.5736 8.3106 8.3106 8.3911 8.3911 8.6653 8.6653 8.6706 8.6706 9.1121 9.1121 9.3214 9.3214 10.0031 10.0031 10.0554 10.0554 10.2339 10.2339 10.3889 10.3889 12.5705 12.5705 12.7120 12.7120 12.9014 12.9014 13.1645 13.1645 13.2129 13.2129 13.3363 13.3363 13.3705 13.3705 13.4263 13.4263 13.5617 13.5617 13.6668 13.6668 16.6843 16.6843 17.1767 17.1767 17.6294 17.6294 17.6427 17.6427 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 0.9996 0.9996 0.9756 0.9756 0.0019 0.0019 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 ( 7278 PWs) bands (ev): -65.0763 -65.0763 -65.0615 -65.0615 -34.8478 -34.8478 -34.8087 -34.8087 -33.6778 -33.6778 -33.6176 -33.6176 -33.6022 -33.6022 -33.5834 -33.5834 4.0066 4.0066 6.9494 6.9494 8.3752 8.3752 8.5337 8.5337 8.8108 8.8108 9.0489 9.0489 9.2349 9.2349 9.4169 9.4169 9.5484 9.5484 10.0659 10.0659 10.5077 10.5077 11.0329 11.0329 11.3276 11.3276 11.7465 11.7465 12.2765 12.2765 12.5316 12.5316 12.8818 12.8818 13.2057 13.2057 13.5015 13.5015 13.5570 13.5570 14.0687 14.0687 14.1758 14.1758 15.0915 15.0915 15.5244 15.5244 16.0523 16.0523 17.5630 17.5630 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 0.1380 0.1380 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1574 ( 7285 PWs) bands (ev): -65.0761 -65.0761 -65.0621 -65.0621 -34.8437 -34.8437 -34.8121 -34.8121 -33.6692 -33.6692 -33.6161 -33.6161 -33.6037 -33.6037 -33.5930 -33.5930 4.2238 4.2238 6.6559 6.6559 8.2821 8.2821 8.4676 8.4676 8.7220 8.7220 8.7921 8.7921 9.2476 9.2476 9.4200 9.4200 9.6869 9.6869 10.0885 10.0885 10.4694 10.4694 10.9556 10.9556 11.3823 11.3823 12.0840 12.0840 12.3717 12.3717 12.8813 12.8813 13.1174 13.1174 13.2127 13.2127 13.4749 13.4749 13.5223 13.5223 13.8656 13.8656 14.0085 14.0085 15.3074 15.3074 15.7502 15.7502 16.2499 16.2499 17.1725 17.1725 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 0.5306 0.5306 0.0335 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3149 ( 7296 PWs) bands (ev): -65.0735 -65.0735 -65.0657 -65.0657 -34.8333 -34.8333 -34.8212 -34.8212 -33.6465 -33.6465 -33.6174 -33.6174 -33.6123 -33.6123 -33.6075 -33.6075 4.8499 4.8499 5.7770 5.7770 8.2618 8.2618 8.3643 8.3643 8.6558 8.6558 8.6870 8.6870 9.2186 9.2186 9.3203 9.3203 9.9806 9.9806 10.2240 10.2240 10.2552 10.2552 10.5311 10.5311 12.1081 12.1081 12.6088 12.6088 12.6734 12.6734 12.8700 12.8700 13.0592 13.0592 13.2132 13.2132 13.3971 13.3971 13.4776 13.4776 13.5599 13.5599 13.6551 13.6551 15.9148 15.9148 16.3705 16.3705 16.8681 16.8681 17.1737 17.1737 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 0.9971 0.9971 0.4796 0.4796 0.0022 0.0022 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 ( 7300 PWs) bands (ev): -65.0777 -65.0777 -65.0625 -65.0625 -34.8479 -34.8479 -34.8088 -34.8088 -33.6778 -33.6778 -33.6179 -33.6179 -33.6024 -33.6024 -33.5836 -33.5836 4.6965 4.6965 7.0961 7.0961 8.2593 8.2593 8.5141 8.5141 8.7720 8.7720 9.1368 9.1368 9.1776 9.1776 9.5669 9.5669 9.7352 9.7352 10.2310 10.2310 10.4325 10.4325 10.7403 10.7403 11.7415 11.7415 11.8551 11.8551 12.0754 12.0754 12.3689 12.3689 12.7094 12.7094 12.8733 12.8733 13.2631 13.2631 13.4734 13.4734 13.8417 13.8417 14.0154 14.0154 14.1167 14.1167 14.5464 14.5464 14.8680 14.8680 16.6967 16.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5574 0.5574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1574 ( 7273 PWs) bands (ev): -65.0745 -65.0745 -65.0619 -65.0619 -34.8437 -34.8437 -34.8121 -34.8121 -33.6692 -33.6692 -33.6164 -33.6164 -33.6038 -33.6038 -33.5930 -33.5930 4.9027 4.9027 7.0025 7.0025 8.0630 8.0630 8.3223 8.3223 8.7673 8.7673 8.9515 8.9515 9.4529 9.4529 9.5341 9.5341 9.7871 9.7871 10.2574 10.2574 10.4672 10.4672 10.7150 10.7150 11.3590 11.3590 12.0128 12.0128 12.0523 12.0523 12.3934 12.3934 12.6145 12.6145 13.2562 13.2562 13.3593 13.3593 13.4370 13.4370 13.7065 13.7065 13.8253 13.8253 14.2537 14.2537 14.9399 14.9399 15.1990 15.1990 16.3564 16.3564 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 0.9998 0.9998 0.9481 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3149 ( 7277 PWs) bands (ev): -65.0704 -65.0704 -65.0663 -65.0663 -34.8333 -34.8333 -34.8213 -34.8213 -33.6465 -33.6465 -33.6174 -33.6174 -33.6125 -33.6125 -33.6077 -33.6077 5.4916 5.4916 6.3388 6.3388 8.0151 8.0151 8.2300 8.2300 8.7663 8.7663 8.8423 8.8423 9.4075 9.4075 9.4305 9.4305 10.0077 10.0077 10.2511 10.2511 10.4360 10.4360 10.7229 10.7229 11.2659 11.2659 11.8173 11.8173 12.3962 12.3962 12.5020 12.5020 12.6367 12.6367 13.1220 13.1220 13.3330 13.3330 13.4248 13.4248 13.5102 13.5102 13.5863 13.5863 14.5688 14.5688 14.9634 14.9634 15.9296 15.9296 17.0657 17.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9782 0.9782 0.0778 0.0778 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7288 PWs) bands (ev): -65.0776 -65.0776 -65.0604 -65.0604 -34.8479 -34.8479 -34.8089 -34.8089 -33.6777 -33.6777 -33.6181 -33.6181 -33.6025 -33.6025 -33.5837 -33.5837 5.6555 5.6555 6.9982 6.9982 7.6521 7.6521 8.5050 8.5050 8.9085 8.9085 9.2133 9.2133 9.3201 9.3201 9.8177 9.8177 10.0086 10.0086 10.1401 10.1401 10.5158 10.5158 10.6743 10.6743 11.4144 11.4144 11.6234 11.6234 12.1172 12.1172 12.3984 12.3984 12.5230 12.5230 12.7146 12.7146 13.2948 13.2948 13.3892 13.3892 13.4538 13.4538 13.5930 13.5930 13.7719 13.7719 14.1254 14.1254 14.4572 14.4572 15.8648 15.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.8421 0.8421 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1574 ( 7281 PWs) bands (ev): -65.0747 -65.0747 -65.0623 -65.0623 -34.8438 -34.8438 -34.8122 -34.8122 -33.6692 -33.6692 -33.6166 -33.6166 -33.6040 -33.6040 -33.5931 -33.5931 5.8404 5.8404 7.1343 7.1343 7.5669 7.5669 8.3593 8.3593 8.8894 8.8894 9.1272 9.1272 9.4335 9.4335 9.7420 9.7420 9.9511 9.9511 10.1013 10.1013 10.2971 10.2971 10.6904 10.6904 11.3946 11.3946 11.7001 11.7001 11.8334 11.8334 12.1695 12.1695 12.3105 12.3105 13.1498 13.1498 13.3078 13.3078 13.3577 13.3577 13.3899 13.3899 13.5628 13.5628 13.8765 13.8765 14.2775 14.2775 14.5711 14.5711 16.5419 16.5419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9983 0.9983 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3149 ( 7273 PWs) bands (ev): -65.0707 -65.0707 -65.0652 -65.0652 -34.8334 -34.8334 -34.8213 -34.8213 -33.6465 -33.6465 -33.6174 -33.6174 -33.6127 -33.6127 -33.6079 -33.6079 6.3504 6.3504 7.0024 7.0024 7.6358 7.6358 8.0616 8.0616 8.8968 8.8968 9.0043 9.0043 9.5031 9.5031 9.5840 9.5840 9.8350 9.8350 9.9613 9.9613 10.3411 10.3411 10.5451 10.5451 11.2059 11.2059 11.3275 11.3275 11.9714 11.9714 12.1412 12.1412 12.6464 12.6464 13.1242 13.1242 13.2315 13.2315 13.2511 13.2511 13.4493 13.4493 13.5392 13.5392 13.8816 13.8816 14.0050 14.0050 15.5423 15.5423 16.8166 16.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8811 0.8811 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7267 PWs) bands (ev): -65.0761 -65.0761 -65.0598 -65.0598 -34.8478 -34.8478 -34.8087 -34.8087 -33.6777 -33.6777 -33.6178 -33.6178 -33.6023 -33.6023 -33.5835 -33.5835 4.4735 4.4735 7.0738 7.0738 8.3636 8.3636 8.4823 8.4823 8.7993 8.7993 9.0865 9.0865 9.1952 9.1952 9.5148 9.5148 9.6609 9.6609 10.2633 10.2633 10.4353 10.4353 10.7578 10.7578 11.6605 11.6605 11.7914 11.7914 12.0170 12.0170 12.5763 12.5763 12.7663 12.7663 12.9892 12.9892 13.3486 13.3486 13.5024 13.5024 13.8835 13.8835 14.1475 14.1475 14.3580 14.3580 14.6385 14.6385 14.9791 14.9791 17.5772 17.5772 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 0.9999 0.9999 0.1296 0.1296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1574 ( 7278 PWs) bands (ev): -65.0746 -65.0746 -65.0626 -65.0626 -34.8437 -34.8437 -34.8121 -34.8121 -33.6693 -33.6693 -33.6163 -33.6163 -33.6038 -33.6038 -33.5930 -33.5930 4.6836 4.6836 6.9132 6.9132 8.1519 8.1519 8.3608 8.3608 8.7300 8.7300 8.9140 8.9140 9.3754 9.3754 9.5261 9.5261 9.7243 9.7243 10.2708 10.2708 10.5075 10.5075 10.8188 10.8188 11.2476 11.2476 11.9538 11.9538 12.1612 12.1612 12.5410 12.5410 12.9109 12.9109 13.2737 13.2737 13.2875 13.2875 13.5075 13.5075 13.6703 13.6703 13.9416 13.9416 14.6740 14.6740 14.8385 14.8385 15.4246 15.4246 16.6818 16.6818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0933 0.0933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3149 ( 7288 PWs) bands (ev): -65.0707 -65.0707 -65.0675 -65.0675 -34.8334 -34.8334 -34.8213 -34.8213 -33.6465 -33.6465 -33.6174 -33.6174 -33.6124 -33.6124 -33.6077 -33.6077 5.2863 5.2863 6.1644 6.1644 8.0963 8.0963 8.2900 8.2900 8.6811 8.6811 8.8349 8.8349 9.3168 9.3168 9.4168 9.4168 9.9764 9.9764 10.2485 10.2485 10.4308 10.4308 10.7324 10.7324 11.4378 11.4378 12.0312 12.0312 12.4353 12.4353 12.7138 12.7138 12.8044 12.8044 13.0975 13.0975 13.2455 13.2455 13.4127 13.4127 13.5643 13.5643 13.6657 13.6657 15.2131 15.2131 15.2972 15.2972 15.9015 15.9015 16.0114 16.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0016 0.0016 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 ( 7262 PWs) bands (ev): -65.0749 -65.0749 -65.0598 -65.0598 -34.8479 -34.8479 -34.8088 -34.8088 -33.6777 -33.6777 -33.6180 -33.6180 -33.6024 -33.6024 -33.5836 -33.5836 5.3196 5.3196 7.1132 7.1132 8.0499 8.0499 8.5065 8.5065 8.7706 8.7706 9.1219 9.1219 9.2304 9.2304 9.7625 9.7625 9.9043 9.9043 10.2222 10.2222 10.4312 10.4312 10.8000 10.8000 11.2867 11.2867 11.7122 11.7122 12.1968 12.1968 12.3787 12.3787 12.4835 12.4835 12.8579 12.8579 13.0262 13.0262 13.4361 13.4361 13.4983 13.4983 13.7674 13.7674 13.8154 13.8154 14.2149 14.2149 14.8092 14.8092 16.5033 16.5033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9511 0.9511 0.1679 0.1679 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 0.1574 ( 7270 PWs) bands (ev): -65.0742 -65.0742 -65.0615 -65.0615 -34.8437 -34.8437 -34.8122 -34.8122 -33.6692 -33.6692 -33.6165 -33.6165 -33.6039 -33.6039 -33.5931 -33.5931 5.5155 5.5155 7.1879 7.1879 7.9096 7.9096 8.2677 8.2677 8.7865 8.7865 9.0535 9.0535 9.3971 9.3971 9.7008 9.7008 9.8669 9.8669 10.1855 10.1855 10.4131 10.4131 10.7160 10.7160 11.3138 11.3138 11.6084 11.6084 11.9005 11.9005 12.3530 12.3530 12.4182 12.4182 13.0275 13.0275 13.2743 13.2743 13.3790 13.3790 13.5010 13.5010 13.7181 13.7181 13.9546 13.9546 14.3557 14.3557 14.8856 14.8856 16.2689 16.2689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.1425 0.1425 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 0.3149 ( 7282 PWs) bands (ev): -65.0714 -65.0714 -65.0658 -65.0658 -34.8334 -34.8334 -34.8213 -34.8213 -33.6465 -33.6465 -33.6174 -33.6174 -33.6127 -33.6127 -33.6078 -33.6078 6.0690 6.0690 6.8336 6.8336 7.8323 7.8323 8.1401 8.1401 8.7740 8.7740 8.9603 8.9603 9.4525 9.4525 9.5765 9.5765 9.8358 9.8358 10.1060 10.1060 10.4838 10.4838 10.6877 10.6877 11.0540 11.0540 11.2970 11.2970 12.1483 12.1483 12.3455 12.3455 12.6740 12.6740 13.0491 13.0491 13.1108 13.1108 13.2819 13.2819 13.5393 13.5393 13.5821 13.5821 14.1845 14.1845 14.5447 14.5447 14.9527 14.9527 15.7140 15.7140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7288 PWs) bands (ev): -65.0780 -65.0780 -65.0598 -65.0598 -34.8479 -34.8479 -34.8089 -34.8089 -33.6777 -33.6777 -33.6182 -33.6182 -33.6025 -33.6025 -33.5837 -33.5837 6.0620 6.0620 6.8372 6.8372 7.7127 7.7127 8.5125 8.5125 8.9144 8.9144 9.2180 9.2180 9.3405 9.3405 9.6846 9.6846 9.9923 9.9923 10.0601 10.0601 10.5745 10.5745 10.7986 10.7986 11.1875 11.1875 11.6197 11.6197 11.9774 11.9774 12.3198 12.3198 12.4920 12.4920 12.7761 12.7761 12.8808 12.8808 13.2903 13.2903 13.4690 13.4690 13.6411 13.6411 13.7147 13.7147 14.3416 14.3416 14.5876 14.5876 15.9412 15.9412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6347 0.6347 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 0.1574 ( 7278 PWs) bands (ev): -65.0753 -65.0753 -65.0612 -65.0612 -34.8438 -34.8438 -34.8123 -34.8123 -33.6692 -33.6692 -33.6167 -33.6167 -33.6040 -33.6040 -33.5931 -33.5931 6.2402 6.2402 7.0081 7.0081 7.6627 7.6627 8.4288 8.4288 8.8659 8.8659 9.0782 9.0782 9.3971 9.3971 9.5725 9.5725 9.8660 9.8660 10.0978 10.0978 10.4058 10.4058 10.7985 10.7985 11.1885 11.1885 11.5150 11.5150 11.9419 11.9419 12.1180 12.1180 12.3449 12.3449 13.0402 13.0402 13.0946 13.0946 13.2357 13.2357 13.5106 13.5106 13.6308 13.6308 13.7563 13.7563 14.1743 14.1743 14.4733 14.4733 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0756 0.0756 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 0.3149 ( 7253 PWs) bands (ev): -65.0696 -65.0696 -65.0635 -65.0635 -34.8334 -34.8334 -34.8214 -34.8214 -33.6465 -33.6465 -33.6174 -33.6174 -33.6127 -33.6127 -33.6078 -33.6078 6.7233 6.7233 7.2905 7.2905 7.5148 7.5148 8.0644 8.0644 8.8364 8.8364 8.9640 8.9640 9.3133 9.3133 9.4278 9.4278 9.7634 9.7634 9.9748 9.9748 10.4075 10.4075 10.7109 10.7109 11.0643 11.0643 11.2206 11.2206 11.9848 11.9848 12.0463 12.0463 12.7883 12.7883 13.0746 13.0746 13.1040 13.1040 13.2370 13.2370 13.5305 13.5305 13.5568 13.5568 13.7822 13.7822 13.8805 13.8805 14.8812 14.8812 15.6788 15.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7258 PWs) bands (ev): -65.0756 -65.0756 -65.0583 -65.0583 -34.8478 -34.8478 -34.8089 -34.8089 -33.6777 -33.6777 -33.6182 -33.6182 -33.6024 -33.6024 -33.5837 -33.5837 6.1467 6.1467 6.8678 6.8678 8.1216 8.1216 8.4871 8.4871 8.7279 8.7279 9.0590 9.0590 9.2774 9.2774 9.5759 9.5759 10.0288 10.0288 10.0358 10.0358 10.6065 10.6065 10.8251 10.8251 10.9969 10.9969 11.6937 11.6937 12.0025 12.0025 12.2380 12.2380 12.4063 12.4063 12.5898 12.5898 13.0906 13.0906 13.1295 13.1295 13.4509 13.4509 13.6806 13.6806 13.7436 13.7436 14.3370 14.3370 15.1832 15.1832 16.2584 16.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8679 0.8679 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 0.1574 ( 7264 PWs) bands (ev): -65.0735 -65.0735 -65.0611 -65.0611 -34.8438 -34.8438 -34.8122 -34.8122 -33.6692 -33.6692 -33.6167 -33.6167 -33.6040 -33.6040 -33.5931 -33.5931 6.3326 6.3326 7.0358 7.0358 8.1622 8.1622 8.2928 8.2928 8.6783 8.6783 8.9170 8.9170 9.2823 9.2823 9.4987 9.4987 9.8478 9.8478 10.1409 10.1409 10.5371 10.5371 10.7887 10.7887 11.0862 11.0862 11.4397 11.4397 11.7157 11.7157 12.4033 12.4033 12.5276 12.5276 12.7269 12.7269 13.0892 13.0892 13.2777 13.2777 13.3597 13.3597 13.6783 13.6783 13.7529 13.7529 14.2114 14.2114 14.8826 14.8826 15.3894 15.3894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 0.3149 ( 7275 PWs) bands (ev): -65.0700 -65.0700 -65.0661 -65.0661 -34.8334 -34.8334 -34.8214 -34.8214 -33.6466 -33.6466 -33.6174 -33.6174 -33.6128 -33.6128 -33.6079 -33.6079 6.8480 6.8480 7.4000 7.4000 7.7148 7.7148 8.0856 8.0856 8.6548 8.6548 8.8157 8.8157 9.1594 9.1594 9.3656 9.3656 9.7673 9.7673 10.0076 10.0076 10.5954 10.5954 10.8033 10.8033 10.9388 10.9388 11.1139 11.1139 11.8531 11.8531 12.2986 12.2986 12.7997 12.7997 12.9957 12.9957 13.0678 13.0678 13.2411 13.2411 13.4853 13.4853 13.5834 13.5834 13.7995 13.7995 14.0152 14.0152 14.5723 14.5723 14.7847 14.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3450 0.3450 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4765 ev ! total energy = -550.24521853 Ry Harris-Foulkes estimate = -550.24521853 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.20125928 Ry hartree contribution = 153.98193446 Ry xc contribution = -97.90033931 Ry ewald contribution = -371.12484716 Ry smearing contrib. (-TS) = -0.00070723 Ry convergence has been achieved in 13 iterations Writing output data file MnAlPt.save init_run : 1.98s CPU 2.04s WALL ( 1 calls) electrons : 64.27s CPU 65.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.63s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.91s CPU 54.59s WALL ( 13 calls) sum_band : 8.77s CPU 8.87s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.52s CPU 1.53s WALL ( 14 calls) mix_rho : 0.08s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 648 calls) cegterg : 49.92s CPU 50.53s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.42s WALL ( 312 calls) addusdens : 0.93s CPU 0.93s WALL ( 13 calls) Called by *egterg: h_psi : 32.47s CPU 32.73s WALL ( 1284 calls) s_psi : 2.40s CPU 2.37s WALL ( 1284 calls) g_psi : 0.08s CPU 0.09s WALL ( 948 calls) cdiaghg : 10.54s CPU 10.50s WALL ( 1260 calls) cegterg:over : 2.00s CPU 2.04s WALL ( 948 calls) cegterg:upda : 1.62s CPU 1.75s WALL ( 948 calls) cegterg:last : 0.51s CPU 0.59s WALL ( 312 calls) cdiaghg:chol : 0.63s CPU 0.62s WALL ( 1260 calls) cdiaghg:inve : 0.44s CPU 0.41s WALL ( 1260 calls) cdiaghg:para : 0.75s CPU 0.70s WALL ( 2520 calls) Called by h_psi: h_psi:vloc : 26.21s CPU 26.67s WALL ( 1284 calls) h_psi:vnl : 6.10s CPU 5.95s WALL ( 1284 calls) add_vuspsi : 3.32s CPU 3.26s WALL ( 1284 calls) General routines calbec : 3.71s CPU 3.64s WALL ( 1596 calls) fft : 0.16s CPU 0.15s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 29.06s CPU 29.52s WALL ( 273608 calls) interpolate : 0.07s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 10.31s CPU 10.35s WALL ( 274134 calls) PWSCF : 1m10.09s CPU 1m12.45s WALL This run was terminated on: 19:31:48 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=