Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:37 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 33 13 4 1125 277 48 Max 35 14 5 1129 287 51 Sum 1201 475 151 40539 10155 1763 bravais-lattice index = 14 lattice parameter (alat) = 6.3457 a.u. unit-cell volume = 267.4241 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 43.0000 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)= 6.345700 celldm(2)= 1.000000 celldm(3)= 1.208457 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 1.208457 ) 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 0.827501 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 B 3.00 10.81100 B( 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 ) ( -0.6042287 ) 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 ) ( 0.6042287 ) 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 ) ( -0.6042287 ) 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 ) ( -0.6042287 ) 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 ) ( 0.6042287 ) 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 ) ( 0.6042287 ) 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 ) ( 0.6042287 ) 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 ) ( -0.6042287 ) 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 ) ( 0.6042287 ) 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 ) ( 0.6042287 ) 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 ) ( -0.6042287 ) 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 ) ( -0.6042287 ) 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 = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1379169), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2758337), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.4137506), wk = 0.0026042 k( 5) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1443376 0.1379169), wk = 0.0312500 k( 7) = ( 0.0000000 0.1443376 0.2758337), wk = 0.0312500 k( 8) = ( 0.0000000 0.1443376 -0.4137506), wk = 0.0156250 k( 9) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.2886751 0.1379169), wk = 0.0312500 k( 11) = ( 0.0000000 0.2886751 0.2758337), wk = 0.0312500 k( 12) = ( 0.0000000 0.2886751 -0.4137506), wk = 0.0156250 k( 13) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 0.4330127 0.1379169), wk = 0.0312500 k( 15) = ( 0.0000000 0.4330127 0.2758337), wk = 0.0312500 k( 16) = ( 0.0000000 0.4330127 -0.4137506), wk = 0.0156250 k( 17) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5773503 0.1379169), wk = 0.0156250 k( 19) = ( 0.0000000 -0.5773503 0.2758337), wk = 0.0156250 k( 20) = ( 0.0000000 -0.5773503 -0.4137506), wk = 0.0078125 k( 21) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0156250 k( 22) = ( 0.1250000 0.2165064 0.1379169), wk = 0.0312500 k( 23) = ( 0.1250000 0.2165064 0.2758337), wk = 0.0312500 k( 24) = ( 0.1250000 0.2165064 -0.4137506), wk = 0.0156250 k( 25) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 0.3608439 0.1379169), wk = 0.0625000 k( 27) = ( 0.1250000 0.3608439 0.2758337), wk = 0.0625000 k( 28) = ( 0.1250000 0.3608439 -0.4137506), wk = 0.0312500 k( 29) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 0.5051815 0.1379169), wk = 0.0625000 k( 31) = ( 0.1250000 0.5051815 0.2758337), wk = 0.0625000 k( 32) = ( 0.1250000 0.5051815 -0.4137506), wk = 0.0312500 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0156250 k( 34) = ( 0.2500000 0.4330127 0.1379169), wk = 0.0312500 k( 35) = ( 0.2500000 0.4330127 0.2758337), wk = 0.0312500 k( 36) = ( 0.2500000 0.4330127 -0.4137506), wk = 0.0156250 k( 37) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0156250 k( 38) = ( 0.2500000 0.5773503 0.1379169), wk = 0.0312500 k( 39) = ( 0.2500000 0.5773503 0.2758337), wk = 0.0312500 k( 40) = ( 0.2500000 0.5773503 -0.4137506), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0312500 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0312500 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0312500 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0156250 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0156250 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 21) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0156250 k( 22) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0312500 k( 23) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0312500 k( 24) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0625000 k( 27) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 28) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 29) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 30) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0625000 k( 31) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 32) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500 k( 33) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k( 34) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0312500 k( 35) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0312500 k( 36) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0156250 k( 38) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0312500 k( 39) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0312500 k( 40) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0156250 Dense grid: 40539 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 10155 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 78, 34) NL pseudopotentials 0.06 Mb ( 39, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1126) G-vector shells 0.00 Mb ( 540) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 78, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.10 Mb ( 96, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 25.99909, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 19.8 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 5.0 secs total energy = -142.45574605 Ry Harris-Foulkes estimate = -143.07056033 Ry estimated scf accuracy < 0.80693200 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 2.8 total cpu time spent up to now is 6.9 secs total energy = -142.68020416 Ry Harris-Foulkes estimate = -143.17560841 Ry estimated scf accuracy < 1.02396976 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 2.1 total cpu time spent up to now is 8.5 secs total energy = -142.85962162 Ry Harris-Foulkes estimate = -142.86221291 Ry estimated scf accuracy < 0.00584032 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 5.2 total cpu time spent up to now is 11.2 secs total energy = -142.87028170 Ry Harris-Foulkes estimate = -142.87350357 Ry estimated scf accuracy < 0.00711260 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.1 total cpu time spent up to now is 12.7 secs total energy = -142.87141058 Ry Harris-Foulkes estimate = -142.87143372 Ry estimated scf accuracy < 0.00008380 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.22E-07, avg # of iterations = 5.8 total cpu time spent up to now is 15.5 secs total energy = -142.87154072 Ry Harris-Foulkes estimate = -142.87154958 Ry estimated scf accuracy < 0.00001827 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-08, avg # of iterations = 2.1 total cpu time spent up to now is 17.2 secs total energy = -142.87154442 Ry Harris-Foulkes estimate = -142.87154444 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 4.3 total cpu time spent up to now is 19.8 secs total energy = -142.87154470 Ry Harris-Foulkes estimate = -142.87154495 Ry estimated scf accuracy < 0.00000054 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 3.3 total cpu time spent up to now is 21.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1289 PWs) bands (ev): 3.9895 3.9895 8.7230 8.7230 10.5612 10.5612 11.0964 11.0964 12.6155 12.6155 12.7843 12.7843 13.7715 13.7715 13.8068 13.8068 14.2132 14.2132 14.2750 14.2750 14.7186 14.7186 14.9914 14.9914 17.5842 17.5842 23.8931 23.8931 24.0812 24.0812 24.5669 24.5669 25.0945 25.0945 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 0.0000 0.0000 k = 0.0000 0.0000 0.1379 ( 1288 PWs) bands (ev): 4.2509 4.2509 8.3758 8.3758 10.5011 10.5011 10.9439 10.9439 12.3719 12.3719 12.8512 12.8512 13.0997 13.0997 13.6028 13.6028 13.8430 13.8430 14.9511 14.9511 15.4734 15.4734 15.5347 15.5347 18.5997 18.5997 23.6529 23.6529 23.6668 23.6668 23.8188 23.8188 24.3180 24.3182 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 0.0000 0.0000 k = 0.0000 0.0000 0.2758 ( 1288 PWs) bands (ev): 5.0007 5.0007 7.3876 7.3876 10.5202 10.5202 10.8785 10.8785 11.4941 11.4941 11.8380 11.8380 13.4663 13.4663 13.8770 13.8770 14.7601 14.7601 15.0075 15.0075 16.1345 16.1345 16.2624 16.2624 20.6158 20.6158 22.5356 22.5356 23.0123 23.0123 23.1925 23.1925 23.4847 23.4847 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 0.0000 0.0000 k = 0.0000 0.0000-0.4138 ( 1288 PWs) bands (ev): 6.1249 6.1249 6.1249 6.1249 10.8353 10.8353 10.8353 10.8353 11.1654 11.1654 11.1654 11.1654 13.7899 13.7899 13.7899 13.7899 15.7885 15.7885 15.7885 15.7885 15.8059 15.8059 15.8059 15.8059 22.3196 22.3196 22.3196 22.3196 22.8932 22.8932 22.8932 22.8936 22.9524 22.9524 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1299 PWs) bands (ev): 4.2892 4.2892 9.0050 9.0050 10.4053 10.4053 11.1793 11.1793 12.0906 12.0906 12.3338 12.3338 12.9431 12.9431 13.4847 13.4847 14.2033 14.2033 15.0189 15.0189 15.3014 15.3014 16.1707 16.1707 18.0961 18.0961 22.1723 22.1723 23.0358 23.0358 24.4997 24.4998 24.9121 24.9121 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 0.0000 0.0000 k = 0.0000 0.1443 0.1379 ( 1286 PWs) bands (ev): 4.5381 4.5381 8.6086 8.6086 10.4078 10.4078 11.0195 11.0195 11.8539 11.8539 12.4163 12.4163 12.9014 12.9014 13.7297 13.7297 14.0038 14.0038 15.1429 15.1429 15.7056 15.7056 16.0903 16.0903 19.1636 19.1636 21.8684 21.8684 22.7324 22.7324 23.9878 23.9878 24.5981 24.5981 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 0.8514 0.8514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2758 ( 1282 PWs) bands (ev): 5.2514 5.2514 7.5639 7.5639 10.5354 10.5354 10.9628 10.9628 11.4409 11.4409 11.8118 11.8118 13.4375 13.4375 13.5696 13.5696 14.5816 14.5816 15.2437 15.2437 16.0935 16.0935 16.3368 16.3368 20.9343 20.9343 21.7265 21.7265 22.3963 22.3963 23.3247 23.3247 23.7508 23.7508 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 0.0000 0.0000 k = 0.0000 0.1443-0.4138 ( 1282 PWs) bands (ev): 6.3253 6.3253 6.3253 6.3253 10.8988 10.8988 10.8988 10.8988 11.2647 11.2647 11.2647 11.2647 13.5664 13.5664 13.5664 13.5664 15.5485 15.5485 15.5485 15.5485 15.8734 15.8734 15.8734 15.8734 22.0886 22.0886 22.0886 22.0886 22.7970 22.7970 22.7970 22.7970 23.3698 23.3698 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1271 PWs) bands (ev): 5.1232 5.1232 9.4913 9.4913 10.1269 10.1269 10.9950 10.9950 11.5884 11.5884 11.9132 11.9132 12.3175 12.3175 13.2644 13.2644 14.5363 14.5363 15.4742 15.4742 16.1044 16.1044 18.3403 18.3403 18.8878 18.8878 19.2820 19.2820 20.6583 20.6583 24.2623 24.2623 25.2296 25.2296 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1379 ( 1279 PWs) bands (ev): 5.3279 5.3279 9.0211 9.0211 10.0903 10.0903 11.1490 11.1490 11.3901 11.3901 12.2355 12.2355 12.5221 12.5221 13.4136 13.4136 14.2346 14.2346 15.4827 15.4827 16.2596 16.2596 17.3206 17.3206 19.2110 19.2110 20.1234 20.1234 20.8584 20.8584 23.7474 23.7474 25.2411 25.2412 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 0.1496 0.1496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2758 ( 1269 PWs) bands (ev): 5.9140 5.9140 7.9119 7.9119 10.4873 10.4873 11.2512 11.2512 11.4694 11.4694 12.0592 12.0592 12.8828 12.8828 13.3316 13.3316 14.4045 14.4045 15.4152 15.4152 16.0134 16.0134 16.5784 16.5784 19.6563 19.6563 21.1163 21.1163 21.6274 21.6274 23.4168 23.4168 24.1444 24.1444 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 0.0000 0.0000 k = 0.0000 0.2887-0.4138 ( 1274 PWs) bands (ev): 6.8089 6.8089 6.8089 6.8089 11.0860 11.0860 11.0860 11.0860 11.6289 11.6289 11.6289 11.6289 13.0554 13.0554 13.0554 13.0554 15.1980 15.1980 15.1980 15.1980 15.8748 15.8748 15.8748 15.8748 20.7108 20.7108 20.7108 20.7108 22.8364 22.8364 22.8364 22.8364 24.3676 24.3676 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1270 PWs) bands (ev): 6.2265 6.2265 9.0503 9.0503 10.2513 10.2513 10.9271 10.9271 11.2734 11.2734 11.8099 11.8099 12.8699 12.8699 13.2006 13.2006 15.0492 15.0492 15.5110 15.5110 16.7073 16.7073 16.8570 16.8570 18.4641 18.4641 19.2329 19.2329 20.4243 20.4243 23.6389 23.6389 24.6069 24.6069 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 0.0340 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1379 ( 1269 PWs) bands (ev): 6.3455 6.3455 8.7630 8.7630 10.1745 10.1745 11.1543 11.1543 11.5264 11.5264 12.0534 12.0534 12.9458 12.9458 13.1278 13.1278 14.7304 14.7304 15.4891 15.4891 16.1614 16.1614 16.9217 16.9217 18.5917 18.5917 19.3462 19.3462 20.4246 20.4246 23.5024 23.5024 25.4736 25.4747 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 0.0000 0.0000 k = 0.0000 0.4330 0.2758 ( 1270 PWs) bands (ev): 6.6961 6.6961 8.0093 8.0093 10.6823 10.6823 11.4872 11.4872 11.9629 11.9629 12.2994 12.2994 12.8457 12.8457 12.8864 12.8864 14.4677 14.4677 15.3350 15.3350 15.6322 15.6322 16.4353 16.4353 18.3279 18.3279 19.9271 19.9271 20.9727 20.9727 23.9473 23.9473 24.1915 24.1915 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 0.0000 0.0000 k = 0.0000 0.4330-0.4138 ( 1266 PWs) bands (ev): 7.2633 7.2633 7.2633 7.2633 11.5038 11.5038 11.5038 11.5038 12.0797 12.0797 12.0797 12.0797 12.7112 12.7112 12.7112 12.7112 14.8427 14.8427 14.8427 14.8427 15.7433 15.7433 15.7433 15.7433 19.0745 19.0745 19.0745 19.0745 22.6245 22.6245 22.6245 22.6245 25.1888 25.1888 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1270 PWs) bands (ev): 6.8620 6.8620 8.7504 8.7504 10.0087 10.0087 10.9043 10.9043 11.6668 11.6668 11.6919 11.6919 13.1466 13.1466 13.5014 13.5014 15.2655 15.2655 15.2720 15.2720 16.0812 16.0812 17.0326 17.0326 17.2125 17.2125 19.2361 19.2361 21.4477 21.4477 23.3041 23.3041 24.2012 24.2012 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 0.0270 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1379 ( 1262 PWs) bands (ev): 6.9228 6.9228 8.4307 8.4307 10.3391 10.3391 11.0696 11.0696 11.8059 11.8059 11.9433 11.9433 13.0304 13.0304 13.5154 13.5154 15.1508 15.1508 15.2243 15.2243 15.5216 15.5216 16.2200 16.2200 18.8224 18.8224 19.0271 19.0271 20.3262 20.3262 23.5918 23.5918 25.2406 25.2406 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 0.0000 0.0000 k = 0.0000-0.5774 0.2758 ( 1274 PWs) bands (ev): 7.1090 7.1090 7.8914 7.8914 11.0225 11.0225 11.5368 11.5368 12.0707 12.0707 12.4071 12.4071 12.7434 12.7434 13.2875 13.2875 14.5375 14.5375 14.9867 14.9867 15.3502 15.3502 15.9430 15.9430 18.4544 18.4544 18.9675 18.9675 20.7363 20.7363 24.0158 24.0158 24.4010 24.4010 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 0.0000 0.0000 k = 0.0000-0.5774-0.4138 ( 1256 PWs) bands (ev): 7.4311 7.4311 7.4311 7.4311 11.7134 11.7134 11.7134 11.7134 12.3399 12.3399 12.3399 12.3399 12.7424 12.7424 12.7424 12.7424 14.6619 14.6619 14.6619 14.6619 15.5294 15.5294 15.5294 15.5294 18.3514 18.3514 18.3514 18.3514 22.4766 22.4766 22.4766 22.4766 25.5832 25.5832 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1265 PWs) bands (ev): 4.8583 4.8583 9.5183 9.5183 10.0044 10.0044 11.1693 11.1693 11.6661 11.6661 11.9545 11.9545 12.4875 12.4875 13.2123 13.2123 14.4034 14.4034 15.3960 15.3960 15.9081 15.9081 17.7673 17.7673 18.7043 18.7043 20.1399 20.1399 21.0565 21.0565 24.4404 24.4404 25.4818 25.4819 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 0.0000 0.0000 k = 0.1250 0.2165 0.1379 ( 1270 PWs) bands (ev): 5.0791 5.0791 8.9786 8.9786 10.1219 10.1219 11.0556 11.0556 11.6504 11.6504 11.9742 11.9742 12.7499 12.7499 13.5744 13.5744 14.0987 14.0987 15.3259 15.3259 16.2102 16.2102 16.9808 16.9808 19.7329 19.7329 20.2373 20.2373 21.0382 21.0382 24.1615 24.1615 24.8869 24.8869 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 0.0000 0.0000 k = 0.1250 0.2165 0.2758 ( 1279 PWs) bands (ev): 5.7118 5.7118 7.8406 7.8406 10.4817 10.4817 11.0596 11.0596 11.5919 11.5919 11.7852 11.7852 13.1803 13.1803 13.5139 13.5139 14.2385 14.2385 15.4252 15.4252 16.0802 16.0802 16.4981 16.4981 20.4096 20.4096 21.2694 21.2694 21.4719 21.4719 23.5370 23.5370 23.8965 23.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.4138 ( 1272 PWs) bands (ev): 6.6653 6.6653 6.6831 6.6831 10.8978 10.8978 11.0429 11.0429 11.4662 11.4662 11.5811 11.5811 13.1727 13.1727 13.3248 13.3248 15.1450 15.1450 15.3136 15.3136 15.9119 15.9119 15.9202 15.9202 21.5224 21.5224 21.7116 21.7116 21.8705 21.8705 22.3591 22.3591 24.2962 24.2968 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1272 PWs) bands (ev): 5.8445 5.8445 9.4420 9.4420 10.3025 10.3025 10.4982 10.4982 11.5375 11.5375 11.9130 11.9130 12.5665 12.5665 13.0385 13.0385 14.8386 14.8386 15.5646 15.5646 16.5688 16.5688 17.5440 17.5440 18.9597 18.9597 19.1902 19.1902 19.8626 19.8626 23.8351 23.8351 25.9106 25.9106 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 0.4483 0.4483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1379 ( 1272 PWs) bands (ev): 6.0015 6.0015 9.1440 9.1440 9.8916 9.8916 11.0192 11.0192 11.6015 11.6015 12.0345 12.0345 12.5760 12.5760 13.3870 13.3870 14.5637 14.5637 15.4000 15.4000 16.4448 16.4448 17.4458 17.4458 18.4453 18.4453 19.3965 19.3965 20.5629 20.5629 23.6923 23.6923 25.0706 25.0706 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 0.0000 0.0000 k = 0.1250 0.3608 0.2758 ( 1271 PWs) bands (ev): 6.4574 6.4574 8.1238 8.1238 10.3696 10.3696 11.2611 11.2611 11.7939 11.7939 12.0613 12.0613 12.9319 12.9319 13.4293 13.4293 14.2677 14.2677 15.3366 15.3366 15.8728 15.8728 16.5859 16.5859 18.9131 18.9131 20.4477 20.4477 20.8537 20.8537 23.3189 23.3189 24.0760 24.0760 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 0.0000 0.0000 k = 0.1250 0.3608-0.4138 ( 1278 PWs) bands (ev): 7.1579 7.1579 7.2021 7.2021 10.8945 10.8945 11.1497 11.1497 11.9485 11.9485 12.1028 12.1028 12.8802 12.8802 13.1942 13.1942 14.7454 14.7454 14.9888 14.9888 15.8230 15.8230 15.8248 15.8248 20.0881 20.0881 20.1474 20.1474 21.6693 21.6693 21.9022 21.9022 25.1232 25.1232 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 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1259 PWs) bands (ev): 6.7745 6.7745 9.1008 9.1008 9.8886 9.8886 11.1157 11.1157 11.5201 11.5201 11.6349 11.6349 12.9436 12.9436 13.3702 13.3702 14.9143 14.9143 15.5710 15.5710 15.9757 15.9757 16.9498 16.9498 17.4532 17.4532 19.2274 19.2274 21.6185 21.6185 23.3706 23.3706 25.0122 25.0122 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 0.0500 0.0500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1379 ( 1271 PWs) bands (ev): 6.8571 6.8571 8.7570 8.7570 10.0508 10.0508 11.3284 11.3284 11.7102 11.7102 11.8445 11.8445 12.5869 12.5869 13.7760 13.7760 14.8843 14.8843 15.3226 15.3226 15.7318 15.7318 16.3478 16.3478 18.5328 18.5328 19.0330 19.0330 20.7152 20.7152 23.5581 23.5581 24.9016 24.9016 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 0.0000 0.0000 k = 0.1250 0.5052 0.2758 ( 1273 PWs) bands (ev): 7.1083 7.1083 8.1182 8.1182 10.4656 10.4656 11.5108 11.5108 11.9789 11.9789 12.3295 12.3295 12.6149 12.6149 13.8875 13.8875 14.5700 14.5700 15.0566 15.0566 15.4160 15.4160 15.9666 15.9666 18.4973 18.4973 19.5486 19.5486 20.1503 20.1503 23.1774 23.1774 24.3441 24.3441 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 0.0000 0.0000 k = 0.1250 0.5052-0.4138 ( 1274 PWs) bands (ev): 7.5038 7.5038 7.5658 7.5658 10.8816 10.8816 11.1487 11.1487 12.5202 12.5202 12.5286 12.5286 12.9041 12.9041 13.3631 13.3631 14.6902 14.6902 14.8127 14.8127 15.4652 15.4652 15.5390 15.5390 18.7163 18.7163 18.8372 18.8372 21.5553 21.5553 21.6789 21.6789 25.5819 25.5829 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1259 PWs) bands (ev): 6.7013 6.7013 9.5634 9.5634 9.7998 9.7998 10.9278 10.9278 11.5655 11.5655 11.6853 11.6853 12.6291 12.6291 13.3040 13.3040 14.7323 14.7323 15.6895 15.6895 15.9216 15.9216 16.9392 16.9392 17.5777 17.5777 19.2184 19.2184 21.7926 21.7926 23.4426 23.4426 25.8402 25.8403 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 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1379 ( 1271 PWs) bands (ev): 6.8041 6.8041 9.2519 9.2519 9.7094 9.7094 11.2264 11.2264 11.6462 11.6462 11.8801 11.8801 12.3782 12.3782 13.9271 13.9271 14.7633 14.7633 15.2724 15.2724 15.8724 15.8724 16.4824 16.4824 18.2700 18.2700 19.0515 19.0515 21.1972 21.1972 23.5599 23.5599 24.2467 24.2467 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 0.0000 0.0000 k = 0.2500 0.4330 0.2758 ( 1283 PWs) bands (ev): 7.1178 7.1178 8.3972 8.3972 10.0760 10.0760 11.0445 11.0445 12.0708 12.0708 12.3481 12.3481 12.7206 12.7206 14.1358 14.1358 14.7005 14.7005 14.9785 14.9785 15.5975 15.5975 15.9868 15.9868 18.7110 18.7110 19.4381 19.4381 20.4792 20.4792 22.0465 22.0465 24.3395 24.3395 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 0.0000 0.0000 k = 0.2500 0.4330-0.4138 ( 1276 PWs) bands (ev): 7.6076 7.6076 7.7009 7.7009 10.4384 10.4384 10.6802 10.6802 12.5542 12.5542 12.5684 12.5684 13.1052 13.1052 13.6503 13.6503 14.7609 14.7609 15.0048 15.0048 15.4538 15.4538 15.4905 15.4905 19.5088 19.5088 19.8850 19.8850 20.3158 20.3158 20.3767 20.3767 25.6221 25.6229 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1254 PWs) bands (ev): 7.0776 7.0776 9.6078 9.6078 9.8918 9.8918 11.2126 11.2126 11.3031 11.3031 11.7266 11.7266 12.4942 12.4942 13.3969 13.3969 14.2062 14.2062 15.5661 15.5661 16.0923 16.0923 16.9080 16.9080 17.0897 17.0897 19.1376 19.1376 23.1797 23.1797 23.2160 23.2160 25.1917 25.1917 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 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1379 ( 1258 PWs) bands (ev): 7.1741 7.1741 9.1482 9.1482 10.0254 10.0254 11.0611 11.0611 11.6428 11.6428 11.9972 11.9972 12.3401 12.3401 13.9778 13.9778 14.4012 14.4012 15.4357 15.4357 15.7607 15.7607 16.1072 16.1072 18.0235 18.0235 19.1445 19.1445 21.7278 21.7278 23.4807 23.4807 23.5955 23.5955 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 0.9588 0.9588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2758 ( 1279 PWs) bands (ev): 7.4558 7.4558 8.4958 8.4958 10.0917 10.0917 10.6580 10.6580 12.3194 12.3194 12.5779 12.5779 12.6744 12.6744 14.3135 14.3135 14.8710 14.8710 15.1055 15.1055 15.2724 15.2724 15.6797 15.6797 18.6401 18.6401 19.2838 19.2838 20.0126 20.0126 21.5247 21.5247 24.4737 24.4737 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.4138 ( 1282 PWs) bands (ev): 7.8499 7.8499 7.9674 7.9674 10.1769 10.1769 10.3944 10.3944 12.7350 12.7350 12.9273 12.9273 13.1681 13.1681 13.8005 13.8005 14.9146 14.9146 14.9964 14.9964 15.4457 15.4457 15.5531 15.5531 18.6866 18.6866 19.1414 19.1414 20.1008 20.1008 20.2474 20.2474 25.8707 25.8711 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 0.9670 0.9670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.1873 ev ! total energy = -142.87154480 Ry Harris-Foulkes estimate = -142.87154480 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 40.60371063 Ry hartree contribution = 9.33254634 Ry xc contribution = -53.73924955 Ry ewald contribution = -139.06840818 Ry smearing contrib. (-TS) = -0.00014405 Ry convergence has been achieved in 9 iterations Writing output data file BPt.save init_run : 0.70s CPU 1.45s WALL ( 1 calls) electrons : 15.70s CPU 19.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.78s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 13.26s CPU 16.16s WALL ( 9 calls) sum_band : 2.06s CPU 2.12s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.33s CPU 0.34s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 760 calls) cegterg : 12.88s CPU 13.23s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.77s WALL ( 360 calls) addusdens : 0.15s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 6.64s CPU 6.91s WALL ( 1610 calls) s_psi : 0.48s CPU 0.54s WALL ( 1610 calls) g_psi : 0.02s CPU 0.01s WALL ( 1210 calls) cdiaghg : 5.13s CPU 5.17s WALL ( 1570 calls) cegterg:over : 0.36s CPU 0.37s WALL ( 1210 calls) cegterg:upda : 0.24s CPU 0.24s WALL ( 1210 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 442 calls) cdiaghg:chol : 0.27s CPU 0.27s WALL ( 1570 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 1570 calls) cdiaghg:para : 0.31s CPU 0.32s WALL ( 3140 calls) Called by h_psi: h_psi:vloc : 5.67s CPU 5.83s WALL ( 1610 calls) h_psi:vnl : 0.96s CPU 1.07s WALL ( 1610 calls) add_vuspsi : 0.50s CPU 0.56s WALL ( 1610 calls) General routines calbec : 0.54s CPU 0.64s WALL ( 1970 calls) fft : 0.08s CPU 0.06s WALL ( 294 calls) ffts : 0.00s CPU 0.00s WALL ( 76 calls) fftw : 6.02s CPU 6.20s WALL ( 187228 calls) interpolate : 0.03s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.38s CPU 3.47s WALL ( 187598 calls) PWSCF : 18.46s CPU 28.87s WALL This run was terminated on: 15:44: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=