Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:38 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 2.8 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 = 2.8 total cpu time spent up to now is 4.9 secs total energy = -141.62106710 Ry Harris-Foulkes estimate = -142.36790882 Ry estimated scf accuracy < 0.99230427 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 3.0 total cpu time spent up to now is 6.9 secs total energy = -141.83537107 Ry Harris-Foulkes estimate = -142.70952806 Ry estimated scf accuracy < 1.98744197 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 2.1 total cpu time spent up to now is 8.5 secs total energy = -142.14265645 Ry Harris-Foulkes estimate = -142.14648374 Ry estimated scf accuracy < 0.01038243 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.99E-05, avg # of iterations = 4.8 total cpu time spent up to now is 11.1 secs total energy = -142.15636452 Ry Harris-Foulkes estimate = -142.15823299 Ry estimated scf accuracy < 0.00464214 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.6 total cpu time spent up to now is 12.6 secs total energy = -142.15693769 Ry Harris-Foulkes estimate = -142.15697575 Ry estimated scf accuracy < 0.00012414 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 5.2 total cpu time spent up to now is 15.4 secs total energy = -142.15704923 Ry Harris-Foulkes estimate = -142.15706408 Ry estimated scf accuracy < 0.00003195 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -142.15705578 Ry Harris-Foulkes estimate = -142.15705587 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 4.1 total cpu time spent up to now is 19.6 secs total energy = -142.15705642 Ry Harris-Foulkes estimate = -142.15705659 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -142.15705639 Ry Harris-Foulkes estimate = -142.15705644 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 2.5 total cpu time spent up to now is 22.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1289 PWs) bands (ev): 4.3753 4.3753 6.5210 6.5210 8.1179 8.1179 8.3985 8.3985 10.5610 10.5610 10.8529 10.8529 11.1483 11.1483 13.6045 13.6045 13.9488 13.9488 14.9985 14.9985 18.6433 18.6433 19.3874 19.3874 19.5301 19.5301 20.2434 20.2434 22.6951 22.6951 23.8342 23.8342 26.0314 26.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1379 ( 1288 PWs) bands (ev): 4.7532 4.7532 7.2389 7.2389 8.4783 8.4783 8.7699 8.7699 9.8571 9.8571 10.7880 10.7880 11.3231 11.3231 13.5147 13.5147 14.3978 14.3978 14.5343 14.5343 16.9156 16.9156 17.6736 17.6736 21.0659 21.0659 21.5162 21.5162 22.3746 22.3746 23.1324 23.1324 25.8531 25.8531 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 0.2758 ( 1288 PWs) bands (ev): 5.6065 5.6065 8.1640 8.1640 9.4744 9.4744 9.6435 9.6435 9.7772 9.7772 11.4446 11.4446 11.9630 11.9630 12.5777 12.5777 12.9973 12.9973 14.7833 14.7833 15.0550 15.0550 15.2829 15.2829 21.0419 21.0419 21.5747 21.5747 22.9001 22.9001 23.0109 23.0109 25.3060 25.3060 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): 6.7494 6.7494 6.7494 6.7494 11.0467 11.0467 11.0467 11.0467 11.2269 11.2269 11.2269 11.2269 12.6557 12.6557 12.6557 12.6557 13.1668 13.1668 13.1668 13.1668 13.1970 13.1970 13.1970 13.1970 20.7188 20.7188 20.7188 20.7188 24.3400 24.3400 24.3401 24.3407 24.5486 24.5486 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): 4.6412 4.6412 6.5804 6.5804 7.8750 7.8750 8.2886 8.2886 10.4830 10.4830 11.1045 11.1045 11.3134 11.3134 13.8434 13.8434 14.2424 14.2424 14.9836 14.9836 18.5745 18.5745 18.9401 18.9401 19.3891 19.3891 19.9225 19.9225 23.1954 23.1954 24.0499 24.0499 25.2984 25.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 0.1379 ( 1286 PWs) bands (ev): 5.0423 5.0423 7.2718 7.2718 8.1615 8.1615 8.6543 8.6543 10.3187 10.3187 10.7374 10.7374 11.3838 11.3838 13.4492 13.4492 14.4179 14.4179 15.0385 15.0385 16.7831 16.7831 17.5469 17.5469 20.5330 20.5330 21.2949 21.2949 22.8740 22.8740 23.2843 23.2843 24.7975 24.7975 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 0.2758 ( 1282 PWs) bands (ev): 5.8988 5.8988 8.1616 8.1616 9.4924 9.4924 9.6285 9.6285 9.8769 9.8769 11.3017 11.3017 11.9314 11.9314 12.5619 12.5619 13.1424 13.1424 14.7431 14.7431 15.2139 15.2139 15.3633 15.3633 21.1893 21.1893 21.7582 21.7582 22.5181 22.5181 22.7917 22.7917 24.5324 24.5324 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): 6.9891 6.9891 6.9891 6.9891 10.8349 10.8349 10.8349 10.8349 11.2622 11.2622 11.2622 11.2622 12.6585 12.6585 12.6585 12.6585 13.1032 13.1032 13.1032 13.1032 13.4170 13.4170 13.4170 13.4170 21.0808 21.0808 21.0808 21.0808 23.6070 23.6070 23.6070 23.6070 24.1911 24.1911 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): 5.2786 5.2786 6.8114 6.8114 7.3371 7.3371 8.1689 8.1689 10.1260 10.1260 11.7081 11.7081 12.1306 12.1306 13.7012 13.7012 15.2273 15.2273 15.5351 15.5351 17.1695 17.1695 18.5380 18.5380 18.8491 18.8491 19.3225 19.3225 22.8626 22.8626 23.5930 23.5930 24.7912 24.7912 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 0.1306 0.1306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1379 ( 1279 PWs) bands (ev): 5.7936 5.7936 7.3577 7.3577 7.6117 7.6117 8.5471 8.5471 10.2830 10.2830 11.3595 11.3595 11.9034 11.9034 13.3264 13.3264 14.7347 14.7347 16.1124 16.1124 16.3064 16.3064 17.1228 17.1228 19.1669 19.1669 20.6154 20.6154 22.1182 22.1182 23.6254 23.6254 24.4126 24.4128 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 0.2758 ( 1269 PWs) bands (ev): 6.6919 6.6919 8.0031 8.0031 9.5350 9.5350 9.5888 9.5888 10.2962 10.2962 10.7978 10.7978 12.2032 12.2032 12.6781 12.6781 13.5705 13.5705 14.7082 14.7082 15.1140 15.1140 15.9629 15.9629 19.8685 19.8685 20.9335 20.9335 21.9907 21.9907 23.0512 23.0512 23.9997 23.9997 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): 7.5852 7.5852 7.5852 7.5852 10.4181 10.4181 10.4181 10.4181 11.3010 11.3010 11.3010 11.3010 12.6916 12.6916 12.6916 12.6916 13.2657 13.2657 13.2657 13.2657 13.8459 13.8459 13.8459 13.8459 20.4801 20.4801 20.4801 20.4801 23.0902 23.0902 23.0902 23.0902 23.4055 23.4055 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): 5.7604 5.7604 6.6972 6.6972 7.7406 7.7406 8.0723 8.0723 9.7702 9.7702 12.4176 12.4176 12.7282 12.7282 14.7069 14.7069 14.8735 14.8735 15.6809 15.6809 16.9560 16.9560 17.3113 17.3113 18.4518 18.4518 19.2194 19.2194 20.1649 20.1649 23.2046 23.2046 25.5171 25.5171 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 0.1379 ( 1269 PWs) bands (ev): 6.4603 6.4603 7.0686 7.0686 8.0092 8.0092 8.4469 8.4469 9.8552 9.8552 11.8631 11.8631 12.8297 12.8297 14.2546 14.2546 14.7347 14.7347 15.3800 15.3800 16.3610 16.3610 17.2115 17.2115 18.3082 18.3082 19.6152 19.6152 19.7625 19.7625 23.5746 23.5746 24.8658 24.8658 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): 7.4145 7.4145 8.1293 8.1293 9.4824 9.4824 9.5596 9.5596 10.0462 10.0462 10.8741 10.8741 12.8300 12.8300 13.6084 13.6084 13.8251 13.8251 14.7604 14.7604 15.2024 15.2024 16.3900 16.3900 17.7563 17.7563 18.6567 18.6567 20.8563 20.8563 23.4862 23.4862 23.9702 23.9703 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 0.4330-0.4138 ( 1266 PWs) bands (ev): 8.1588 8.1588 8.1588 8.1588 10.1103 10.1103 10.1103 10.1103 11.3067 11.3067 11.3067 11.3067 12.8933 12.8933 12.8933 12.8933 13.7665 13.7665 13.7665 13.7665 14.4766 14.4766 14.4766 14.4766 17.9929 17.9929 17.9929 17.9929 22.1328 22.1328 22.1328 22.1328 24.5016 24.5016 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 0.0000 ( 1270 PWs) bands (ev): 5.8798 5.8798 6.5415 6.5415 7.9644 7.9644 8.4157 8.4157 9.6602 9.6602 12.3620 12.3620 13.1917 13.1917 13.9936 13.9936 15.7524 15.7524 16.3017 16.3017 16.5899 16.5899 17.6309 17.6309 17.7733 17.7733 18.4178 18.4178 19.1973 19.1973 23.1939 23.1939 25.8678 25.8678 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 0.1379 ( 1262 PWs) bands (ev): 6.5688 6.5688 6.9886 6.9886 8.3279 8.3279 8.6874 8.6874 9.5821 9.5821 11.9395 11.9395 13.3216 13.3216 14.1499 14.1499 15.0283 15.0283 15.9039 15.9039 16.2850 16.2850 16.8600 16.8600 17.8315 17.8315 18.3872 18.3872 19.4329 19.4329 23.6209 23.6209 24.8845 24.8845 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): 7.4185 7.4185 8.8795 8.8795 9.2091 9.2091 9.4780 9.4780 9.7443 9.7443 11.0777 11.0777 13.2143 13.2143 13.7906 13.7906 14.6275 14.6275 15.1367 15.1367 15.5741 15.5741 16.0229 16.0229 16.6413 16.6413 17.1688 17.1688 20.3270 20.3270 23.2146 23.2146 24.4798 24.4798 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): 8.3604 8.3604 8.3604 8.3604 10.0213 10.0213 10.0213 10.0213 11.3014 11.3014 11.3014 11.3014 12.9992 12.9992 12.9992 12.9992 14.3983 14.3983 14.3983 14.3983 15.3138 15.3138 15.3138 15.3138 15.9893 15.9893 15.9893 15.9893 21.6236 21.6236 21.6236 21.6236 25.1760 25.1760 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): 5.1011 5.1011 6.7388 6.7388 7.4629 7.4629 8.1837 8.1837 10.2355 10.2355 11.5135 11.5135 11.9091 11.9091 13.6414 13.6414 15.1050 15.1050 15.2620 15.2620 17.6203 17.6203 18.5693 18.5693 19.1606 19.1606 19.4617 19.4617 23.8114 23.8114 24.0020 24.0020 24.1410 24.1410 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 0.1379 ( 1270 PWs) bands (ev): 5.5720 5.5720 7.3521 7.3521 7.7190 7.7190 8.5556 8.5556 10.3914 10.3914 11.1546 11.1546 11.7040 11.7040 13.2464 13.2464 14.6701 14.6701 15.8596 15.8596 16.4401 16.4401 17.2744 17.2744 19.5077 19.5077 20.8606 20.8606 22.9989 22.9989 23.4490 23.4490 24.1298 24.1298 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): 6.4494 6.4494 8.0603 8.0603 9.5105 9.5105 9.5797 9.5797 10.1763 10.1763 11.0962 11.0962 11.8718 11.8718 12.6387 12.6387 13.4837 13.4837 14.7169 14.7169 15.1368 15.1368 15.8050 15.8050 20.5502 20.5502 21.1008 21.1008 22.5007 22.5007 22.7843 22.7843 23.6439 23.6439 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): 7.4018 7.4018 7.4179 7.4179 10.5118 10.5118 10.6207 10.6207 11.1204 11.1204 11.4000 11.4000 12.5563 12.5563 12.8165 12.8165 13.0909 13.0909 13.1504 13.1504 13.7463 13.7463 13.7806 13.7806 20.9724 20.9724 21.1408 21.1408 22.4501 22.4501 22.7873 22.7873 23.7311 23.7311 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): 5.6637 5.6637 6.9247 6.9247 7.3308 7.3308 8.0546 8.0546 9.8644 9.8644 12.3656 12.3656 12.7183 12.7183 13.6607 13.6607 15.4276 15.4276 15.7430 15.7430 16.5888 16.5888 18.0529 18.0529 18.4796 18.4796 19.2573 19.2573 21.6946 21.6946 23.5298 23.5298 24.3920 24.3920 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 0.1379 ( 1272 PWs) bands (ev): 6.3410 6.3410 7.2366 7.2366 7.6716 7.6716 8.4169 8.4169 10.0191 10.0191 12.0329 12.0329 12.4968 12.4968 13.2745 13.2745 15.0368 15.0368 15.5553 15.5553 16.6651 16.6651 17.0443 17.0443 18.4785 18.4785 20.0088 20.0088 21.0132 21.0132 23.3991 23.3991 24.2324 24.2324 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): 7.3509 7.3509 7.9001 7.9001 9.3563 9.3563 9.5926 9.5926 10.3406 10.3406 11.1049 11.1049 12.1498 12.1498 13.0761 13.0761 13.8357 13.8357 14.7592 14.7592 15.2002 15.2002 16.3247 16.3247 18.5141 18.5141 19.7440 19.7440 21.1182 21.1182 22.7032 22.7032 24.0055 24.0055 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): 7.9639 7.9639 8.0345 8.0345 10.2073 10.2073 10.2898 10.2898 11.2582 11.2582 11.3893 11.3893 12.6549 12.6549 12.8959 12.8959 13.2490 13.2490 13.3142 13.3142 14.4216 14.4216 14.4353 14.4353 19.0440 19.0440 19.1119 19.1119 21.8529 21.8529 21.9379 21.9379 24.5146 24.5206 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): 5.9062 5.9062 6.6570 6.6570 7.7683 7.7683 8.4301 8.4301 9.6534 9.6534 12.6156 12.6156 13.2371 13.2371 13.7529 13.7529 14.7305 14.7305 16.5374 16.5374 16.7838 16.7838 17.7130 17.7130 18.4241 18.4241 18.9698 18.9698 19.2845 19.2845 23.3210 23.3210 24.5164 24.5164 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 0.1379 ( 1271 PWs) bands (ev): 6.6713 6.6713 7.0244 7.0244 8.0916 8.0916 8.6657 8.6657 9.7078 9.7078 12.1675 12.1675 13.3111 13.3111 13.8231 13.8231 14.4003 14.4003 15.7349 15.7349 16.3766 16.3766 17.6121 17.6121 18.1530 18.1530 18.7626 18.7626 19.4138 19.4138 23.4569 23.4569 23.9598 23.9598 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 0.9886 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2758 ( 1273 PWs) bands (ev): 7.5470 7.5470 8.5374 8.5374 9.1675 9.1675 9.6235 9.6235 9.9350 9.9350 11.3622 11.3622 12.8595 12.8595 13.7158 13.7158 14.1737 14.1737 14.5480 14.5480 15.6505 15.6505 16.4463 16.4463 17.2007 17.2007 17.7419 17.7419 20.1073 20.1073 22.3123 22.3123 24.7199 24.7199 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 0.5052-0.4138 ( 1274 PWs) bands (ev): 8.2802 8.2802 8.4384 8.4384 9.9247 9.9247 10.2297 10.2297 11.3904 11.3904 11.4976 11.4976 12.9304 12.9304 13.0155 13.0155 13.7923 13.7923 13.8310 13.8310 14.9168 14.9168 15.0256 15.0256 16.9939 16.9939 16.9988 16.9988 21.0546 21.0546 21.1808 21.1808 25.4835 25.4909 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): 5.9297 5.9297 6.8481 6.8481 7.4822 7.4822 8.4843 8.4843 9.6206 9.6206 13.1260 13.1260 13.2899 13.2899 13.5613 13.5613 13.7893 13.7893 16.7019 16.7019 16.8174 16.8174 17.9766 17.9766 18.4316 18.4316 19.1682 19.1682 20.4445 20.4445 23.0147 23.0147 23.5706 23.5706 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 0.1379 ( 1271 PWs) bands (ev): 6.7776 6.7776 7.1209 7.1209 7.7803 7.7803 8.7051 8.7051 9.7739 9.7739 12.6358 12.6358 13.1549 13.1549 13.5671 13.5671 13.7190 13.7190 15.8746 15.8746 16.4153 16.4153 17.9642 17.9642 18.2023 18.2023 19.2615 19.2615 19.9165 19.9165 22.2066 22.2066 24.5114 24.5114 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 0.2758 ( 1283 PWs) bands (ev): 7.7753 7.7753 8.1743 8.1743 9.1543 9.1543 9.6511 9.6511 10.1547 10.1547 11.9373 11.9373 12.2691 12.2691 13.3081 13.3081 13.9317 13.9317 14.4561 14.4561 15.6735 15.6735 16.5979 16.5979 17.5730 17.5730 18.5612 18.5612 19.9161 19.9161 21.3630 21.3630 24.9756 24.9757 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 0.4330-0.4138 ( 1276 PWs) bands (ev): 8.2495 8.2495 8.4657 8.4657 9.9254 9.9254 10.3265 10.3265 11.6462 11.6462 11.7316 11.7316 12.7177 12.7177 13.0128 13.0128 13.2249 13.2249 13.3600 13.3600 14.8824 14.8824 14.9440 14.9440 17.7091 17.7091 17.7662 17.7662 20.4915 20.4915 20.6189 20.6189 25.7430 25.7570 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 0.5774-0.0000 ( 1254 PWs) bands (ev): 6.0028 6.0028 6.8328 6.8328 7.3730 7.3730 9.1969 9.1969 9.5856 9.5856 12.0643 12.0643 13.1229 13.1229 14.1297 14.1297 14.4508 14.4508 15.7884 15.7884 17.6503 17.6503 18.4034 18.4034 18.4744 18.4744 19.0498 19.0498 19.8251 19.8251 22.2277 22.2277 23.5042 23.5042 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 0.5774 0.1379 ( 1258 PWs) bands (ev): 6.8764 6.8764 7.1227 7.1227 7.6714 7.6714 9.3497 9.3497 9.6795 9.6795 12.2353 12.2353 12.8112 12.8112 13.8120 13.8120 14.4095 14.4095 15.3892 15.3892 16.6383 16.6383 18.1203 18.1203 18.4513 18.4513 18.8663 18.8663 19.5369 19.5369 21.5661 21.5661 24.2055 24.2056 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 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2758 ( 1279 PWs) bands (ev): 7.7801 7.7801 8.3506 8.3506 9.3156 9.3156 9.7340 9.7340 10.0165 10.0165 12.1915 12.1915 12.5765 12.5765 13.2503 13.2503 14.0333 14.0333 14.3977 14.3977 15.2688 15.2688 16.7290 16.7290 17.6808 17.6808 18.4056 18.4056 19.1750 19.1750 20.6042 20.6042 25.5091 25.5095 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 0.5774-0.4138 ( 1282 PWs) bands (ev): 8.3271 8.3271 8.6335 8.6335 9.7798 9.7798 10.3269 10.3269 11.9128 11.9128 12.1658 12.1658 12.9248 12.9248 13.1112 13.1112 13.5952 13.5952 13.6328 13.6328 14.1132 14.1132 14.3976 14.3976 17.7831 17.7831 17.7867 17.7867 19.6555 19.6555 19.7876 19.7876 26.2969 26.2983 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 the Fermi energy is 18.8233 ev ! total energy = -142.15705642 Ry Harris-Foulkes estimate = -142.15705642 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 30.55392796 Ry hartree contribution = 14.04805539 Ry xc contribution = -54.17718436 Ry ewald contribution = -132.58182482 Ry smearing contrib. (-TS) = -0.00003058 Ry convergence has been achieved in 10 iterations Writing output data file BPt.save init_run : 0.76s CPU 1.36s WALL ( 1 calls) electrons : 16.27s CPU 20.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.78s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 13.58s CPU 16.89s WALL ( 10 calls) sum_band : 2.31s CPU 2.36s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.36s CPU 0.37s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 840 calls) cegterg : 13.12s CPU 13.58s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.86s WALL ( 400 calls) addusdens : 0.17s CPU 0.17s WALL ( 10 calls) Called by *egterg: h_psi : 6.74s CPU 7.20s WALL ( 1600 calls) s_psi : 0.51s CPU 0.55s WALL ( 1600 calls) g_psi : 0.01s CPU 0.01s WALL ( 1160 calls) cdiaghg : 5.49s CPU 5.23s WALL ( 1560 calls) cegterg:over : 0.35s CPU 0.36s WALL ( 1160 calls) cegterg:upda : 0.15s CPU 0.23s WALL ( 1160 calls) cegterg:last : 0.08s CPU 0.12s WALL ( 454 calls) cdiaghg:chol : 0.27s CPU 0.27s WALL ( 1560 calls) cdiaghg:inve : 0.09s CPU 0.13s WALL ( 1560 calls) cdiaghg:para : 0.35s CPU 0.32s WALL ( 3120 calls) Called by h_psi: h_psi:vloc : 5.65s CPU 6.09s WALL ( 1600 calls) h_psi:vnl : 1.08s CPU 1.10s WALL ( 1600 calls) add_vuspsi : 0.51s CPU 0.58s WALL ( 1600 calls) General routines calbec : 0.70s CPU 0.67s WALL ( 2000 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 6.13s CPU 6.55s WALL ( 195148 calls) interpolate : 0.02s CPU 0.02s WALL ( 84 calls) Parallel routines fft_scatter : 3.43s CPU 3.69s WALL ( 195557 calls) PWSCF : 18.96s CPU 29.88s WALL This run was terminated on: 15:44: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=