Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:15 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 20 11 3 450 187 32 Max 21 12 5 455 200 38 Sum 745 421 139 16293 6961 1233 bravais-lattice index = 14 lattice parameter (alat) = 5.7542 a.u. unit-cell volume = 164.4601 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 5.754216 celldm(2)= 1.000000 celldm(3)= 0.996716 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.996716 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.003295 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 2 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) B 3.00 10.81100 B( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1254119), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2508237), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3762356), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.5016474), wk = 0.0015432 k( 6) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1283001 0.1254119), wk = 0.0185185 k( 8) = ( 0.0000000 0.1283001 0.2508237), wk = 0.0185185 k( 9) = ( 0.0000000 0.1283001 0.3762356), wk = 0.0185185 k( 10) = ( 0.0000000 0.1283001 -0.5016474), wk = 0.0092593 k( 11) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2566001 0.1254119), wk = 0.0185185 k( 13) = ( 0.0000000 0.2566001 0.2508237), wk = 0.0185185 k( 14) = ( 0.0000000 0.2566001 0.3762356), wk = 0.0185185 k( 15) = ( 0.0000000 0.2566001 -0.5016474), wk = 0.0092593 k( 16) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3849002 0.1254119), wk = 0.0185185 k( 18) = ( 0.0000000 0.3849002 0.2508237), wk = 0.0185185 k( 19) = ( 0.0000000 0.3849002 0.3762356), wk = 0.0185185 k( 20) = ( 0.0000000 0.3849002 -0.5016474), wk = 0.0092593 k( 21) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.5132002 0.1254119), wk = 0.0185185 k( 23) = ( 0.0000000 0.5132002 0.2508237), wk = 0.0185185 k( 24) = ( 0.0000000 0.5132002 0.3762356), wk = 0.0185185 k( 25) = ( 0.0000000 0.5132002 -0.5016474), wk = 0.0092593 k( 26) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1924501 0.1254119), wk = 0.0185185 k( 28) = ( 0.1111111 0.1924501 0.2508237), wk = 0.0185185 k( 29) = ( 0.1111111 0.1924501 0.3762356), wk = 0.0185185 k( 30) = ( 0.1111111 0.1924501 -0.5016474), wk = 0.0092593 k( 31) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.3207501 0.1254119), wk = 0.0370370 k( 33) = ( 0.1111111 0.3207501 0.2508237), wk = 0.0370370 k( 34) = ( 0.1111111 0.3207501 0.3762356), wk = 0.0370370 k( 35) = ( 0.1111111 0.3207501 -0.5016474), wk = 0.0185185 k( 36) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.4490502 0.1254119), wk = 0.0370370 k( 38) = ( 0.1111111 0.4490502 0.2508237), wk = 0.0370370 k( 39) = ( 0.1111111 0.4490502 0.3762356), wk = 0.0370370 k( 40) = ( 0.1111111 0.4490502 -0.5016474), wk = 0.0185185 k( 41) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.5773503 0.1254119), wk = 0.0185185 k( 43) = ( 0.1111111 0.5773503 0.2508237), wk = 0.0185185 k( 44) = ( 0.1111111 0.5773503 0.3762356), wk = 0.0185185 k( 45) = ( 0.1111111 0.5773503 -0.5016474), wk = 0.0092593 k( 46) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.3849002 0.1254119), wk = 0.0185185 k( 48) = ( 0.2222222 0.3849002 0.2508237), wk = 0.0185185 k( 49) = ( 0.2222222 0.3849002 0.3762356), wk = 0.0185185 k( 50) = ( 0.2222222 0.3849002 -0.5016474), wk = 0.0092593 k( 51) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.5132002 0.1254119), wk = 0.0370370 k( 53) = ( 0.2222222 0.5132002 0.2508237), wk = 0.0370370 k( 54) = ( 0.2222222 0.5132002 0.3762356), wk = 0.0370370 k( 55) = ( 0.2222222 0.5132002 -0.5016474), wk = 0.0185185 k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.5773503 0.1254119), wk = 0.0061728 k( 58) = ( 0.3333333 0.5773503 0.2508237), wk = 0.0061728 k( 59) = ( 0.3333333 0.5773503 0.3762356), wk = 0.0061728 k( 60) = ( 0.3333333 0.5773503 -0.5016474), wk = 0.0030864 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030864 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030864 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015432 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0092593 k( 7) = ( 0.0000000 0.1111111 0.1250000), wk = 0.0185185 k( 8) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185 k( 9) = ( 0.0000000 0.1111111 0.3750000), wk = 0.0185185 k( 10) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0092593 k( 11) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.2222222 0.1250000), wk = 0.0185185 k( 13) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185 k( 14) = ( 0.0000000 0.2222222 0.3750000), wk = 0.0185185 k( 15) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0185185 k( 18) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185 k( 19) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0185185 k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 21) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0092593 k( 22) = ( 0.0000000 0.4444444 0.1250000), wk = 0.0185185 k( 23) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185 k( 24) = ( 0.0000000 0.4444444 0.3750000), wk = 0.0185185 k( 25) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0092593 k( 26) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0092593 k( 27) = ( 0.1111111 0.1111111 0.1250000), wk = 0.0185185 k( 28) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0185185 k( 29) = ( 0.1111111 0.1111111 0.3750000), wk = 0.0185185 k( 30) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0185185 k( 32) = ( 0.1111111 0.2222222 0.1250000), wk = 0.0370370 k( 33) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370 k( 34) = ( 0.1111111 0.2222222 0.3750000), wk = 0.0370370 k( 35) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0185185 k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0185185 k( 37) = ( 0.1111111 0.3333333 0.1250000), wk = 0.0370370 k( 38) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370 k( 39) = ( 0.1111111 0.3333333 0.3750000), wk = 0.0370370 k( 40) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0185185 k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0092593 k( 42) = ( 0.1111111 0.4444444 0.1250000), wk = 0.0185185 k( 43) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0185185 k( 44) = ( 0.1111111 0.4444444 0.3750000), wk = 0.0185185 k( 45) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0092593 k( 46) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0092593 k( 47) = ( 0.2222222 0.2222222 0.1250000), wk = 0.0185185 k( 48) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0185185 k( 49) = ( 0.2222222 0.2222222 0.3750000), wk = 0.0185185 k( 50) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0092593 k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0185185 k( 52) = ( 0.2222222 0.3333333 0.1250000), wk = 0.0370370 k( 53) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370 k( 54) = ( 0.2222222 0.3333333 0.3750000), wk = 0.0370370 k( 55) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0185185 k( 56) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030864 k( 57) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0061728 k( 58) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0061728 k( 59) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0061728 k( 60) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0030864 Dense grid: 16293 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6961 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 22) NL pseudopotentials 0.03 Mb ( 29, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 455) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 58, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.04 Mb ( 62, 2, 22) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 13.99890, renormalised to 14.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 15.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 3.1 secs total energy = -73.37280346 Ry Harris-Foulkes estimate = -73.95004332 Ry estimated scf accuracy < 0.70324716 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 2.7 total cpu time spent up to now is 4.5 secs total energy = -72.73073568 Ry Harris-Foulkes estimate = -75.42080971 Ry estimated scf accuracy < 11.11167034 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 2.2 total cpu time spent up to now is 5.6 secs total energy = -73.85213318 Ry Harris-Foulkes estimate = -73.85514164 Ry estimated scf accuracy < 0.00931379 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 3.5 total cpu time spent up to now is 7.2 secs total energy = -73.85707172 Ry Harris-Foulkes estimate = -73.85719486 Ry estimated scf accuracy < 0.00128760 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-06, avg # of iterations = 1.4 total cpu time spent up to now is 8.1 secs total energy = -73.85715989 Ry Harris-Foulkes estimate = -73.85717248 Ry estimated scf accuracy < 0.00006699 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-07, avg # of iterations = 2.2 total cpu time spent up to now is 9.2 secs total energy = -73.85716692 Ry Harris-Foulkes estimate = -73.85716700 Ry estimated scf accuracy < 0.00000048 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 3.6 total cpu time spent up to now is 10.7 secs total energy = -73.85716783 Ry Harris-Foulkes estimate = -73.85716782 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.1 total cpu time spent up to now is 11.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 889 PWs) bands (ev): -1.7413 -1.7413 9.0635 9.0635 9.1102 9.1102 9.7343 9.7343 10.4487 10.4487 11.7668 11.7668 11.8258 11.8258 14.3243 14.3243 14.3965 14.3965 17.4686 17.4686 17.5123 17.5123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1254 ( 871 PWs) bands (ev): -1.5350 -1.5350 8.4638 8.4638 9.2249 9.2249 9.2733 9.2733 11.0769 11.0769 11.5350 11.5350 11.5858 11.5858 14.0921 14.0921 14.1605 14.1605 17.9653 17.9653 18.0105 18.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2508 ( 852 PWs) bands (ev): -0.9466 -0.9466 6.5463 6.5463 9.6924 9.6924 9.7466 9.7466 11.0455 11.0455 11.1047 11.1047 11.6516 11.6516 13.4513 13.4513 13.5089 13.5089 19.1660 19.1662 19.2105 19.2183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3762 ( 870 PWs) bands (ev): -0.1187 -0.1187 4.7889 4.7889 10.4003 10.4003 10.4728 10.4728 10.6576 10.6576 10.7137 10.7137 12.0522 12.0522 12.5638 12.5638 12.6024 12.6024 19.2026 19.2026 20.5128 20.5239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0213 0.0213 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5016 ( 876 PWs) bands (ev): 0.3963 0.3963 3.9472 3.9472 10.5132 10.5132 10.5570 10.5570 11.0148 11.0148 11.1168 11.1168 11.8830 11.8830 11.8865 11.8865 12.2109 12.2109 19.1635 19.1635 21.1627 21.1637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 871 PWs) bands (ev): -1.5194 -1.5194 8.5640 8.5640 9.0691 9.0691 9.7730 9.7730 10.1015 10.1015 11.7674 11.7674 12.3985 12.3985 13.5796 13.5796 13.6933 13.6933 18.0202 18.0202 18.7074 18.7074 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1254 ( 860 PWs) bands (ev): -1.3167 -1.3167 8.5387 8.5387 8.6956 8.6956 9.1868 9.1868 10.6372 10.6372 11.5160 11.5160 12.1470 12.1470 13.6028 13.6028 13.7180 13.7180 18.2953 18.2953 19.0039 19.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2508 ( 861 PWs) bands (ev): -0.7404 -0.7404 6.7161 6.7161 9.0480 9.0480 9.4777 9.4777 10.7947 10.7947 11.1160 11.1160 11.9533 11.9533 13.3539 13.3539 13.5072 13.5072 19.0804 19.0804 19.3783 19.3784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3762 ( 867 PWs) bands (ev): 0.0628 0.0628 5.0212 5.0212 9.4461 9.4461 9.7114 9.7114 10.7473 10.7473 11.0355 11.0355 12.1055 12.1055 12.7790 12.7790 12.9951 12.9951 19.0784 19.0784 20.0876 20.0877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5016 ( 862 PWs) bands (ev): 0.5532 0.5532 4.2148 4.2148 9.6026 9.6026 9.7501 9.7501 10.8188 10.8188 11.1918 11.1918 12.2265 12.2265 12.3948 12.3948 12.6455 12.6455 18.9783 18.9783 20.6159 20.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 855 PWs) bands (ev): -0.8625 -0.8625 7.1454 7.1454 8.9842 8.9842 9.6570 9.6570 9.8114 9.8114 11.6983 11.6983 12.6970 12.6970 12.8236 12.8236 13.5575 13.5575 18.4187 18.4187 20.2803 20.2803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1254 ( 861 PWs) bands (ev): -0.6709 -0.6709 7.2368 7.2368 8.7254 8.7254 8.9701 8.9701 10.1947 10.1947 11.4963 11.4963 12.5403 12.5403 13.0848 13.0848 13.4548 13.4548 18.4725 18.4725 19.7076 19.7076 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 0.1095 0.1095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2508 ( 870 PWs) bands (ev): -0.1317 -0.1317 7.1183 7.1183 7.5848 7.5848 8.8947 8.8947 10.3532 10.3532 11.3386 11.3386 12.1805 12.1805 13.4001 13.4001 13.4830 13.4830 18.4000 18.4000 19.1130 19.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3762 ( 864 PWs) bands (ev): 0.5979 0.5979 5.6868 5.6868 7.8215 7.8215 8.7718 8.7718 10.3034 10.3034 11.4218 11.4218 12.1769 12.1769 13.2078 13.2078 13.5726 13.5726 18.1419 18.1419 19.3059 19.3059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.5016 ( 868 PWs) bands (ev): 1.0203 1.0203 4.9897 4.9897 7.9545 7.9545 8.7114 8.7114 10.2458 10.2458 11.5122 11.5122 12.2951 12.2951 13.0036 13.0036 13.5600 13.5600 18.0673 18.0673 19.5139 19.5139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 867 PWs) bands (ev): 0.2030 0.2030 5.2768 5.2768 8.8239 8.8239 9.3865 9.3865 9.6811 9.6811 11.6191 11.6191 12.3224 12.3224 12.4964 12.4964 14.8699 14.8699 18.6004 18.6004 19.0192 19.0192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7556 0.7556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1254 ( 866 PWs) bands (ev): 0.3753 0.3753 5.3730 5.3730 8.6612 8.6612 8.9357 8.9357 9.8074 9.8074 11.6388 11.6388 12.4349 12.4349 12.6359 12.6359 14.3470 14.3470 18.0438 18.0438 18.8407 18.8407 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 0.9965 0.9965 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2508 ( 866 PWs) bands (ev): 0.8495 0.8495 5.6303 5.6303 7.9420 7.9420 8.3268 8.3268 9.8443 9.8443 11.7404 11.7404 12.2514 12.2514 13.2631 13.2631 13.8861 13.8861 16.9899 16.9899 18.7862 18.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3762 ( 871 PWs) bands (ev): 1.4564 1.4564 5.9431 5.9431 6.8317 6.8317 8.0460 8.0460 9.6676 9.6676 11.8687 11.8687 12.2534 12.2534 13.6605 13.6605 13.8802 13.8802 16.4568 16.4568 18.6194 18.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5016 ( 870 PWs) bands (ev): 1.7788 1.7788 6.1700 6.1700 6.2297 6.2297 7.9408 7.9408 9.5359 9.5359 11.9258 11.9258 12.3575 12.3575 13.5151 13.5151 14.1362 14.1362 16.3897 16.3897 18.4960 18.4960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 860 PWs) bands (ev): 1.6308 1.6308 3.3698 3.3698 8.6878 8.6878 9.2710 9.2710 9.5161 9.5161 11.5679 11.5679 12.1739 12.1739 12.5899 12.5899 16.1114 16.1114 17.7506 17.7506 18.6933 18.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1254 ( 864 PWs) bands (ev): 1.7714 1.7714 3.4993 3.4993 8.4447 8.4447 9.0945 9.0945 9.5319 9.5319 11.9001 11.9001 12.2754 12.2754 12.5088 12.5088 15.4302 15.4302 16.7657 16.7657 18.7309 18.7309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5547 0.5547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2508 ( 867 PWs) bands (ev): 2.1319 2.1319 3.8793 3.8793 8.0010 8.0010 8.6069 8.6069 9.3903 9.3903 12.1352 12.1352 12.3132 12.3132 13.0162 13.0162 14.5599 14.5599 15.5900 15.5900 18.5474 18.5474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3762 ( 873 PWs) bands (ev): 2.5272 2.5272 4.4326 4.4326 7.6609 7.6609 7.9318 7.9318 8.9492 8.9492 12.2041 12.2041 12.3010 12.3010 13.9453 13.9453 14.0681 14.0681 15.0801 15.0801 18.1248 18.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5016 ( 870 PWs) bands (ev): 2.7033 2.7033 4.7744 4.7744 7.5241 7.5241 7.5418 7.5418 8.6919 8.6919 12.2288 12.2288 12.3743 12.3743 13.8610 13.8610 14.3914 14.3914 15.0404 15.0404 17.8601 17.8601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 856 PWs) bands (ev): -1.0800 -1.0800 7.7390 7.7390 8.7127 8.7127 9.7717 9.7717 9.9492 9.9492 11.6860 11.6860 12.8956 12.8956 12.9849 12.9849 13.2481 13.2481 18.9765 18.9765 19.4534 19.4534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1254 ( 860 PWs) bands (ev): -0.8846 -0.8846 7.8428 7.8428 8.6691 8.6691 8.7510 8.7510 10.5208 10.5208 11.3446 11.3446 12.6236 12.6236 13.1321 13.1321 13.3889 13.3889 19.0562 19.0562 19.6409 19.6409 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2508 ( 866 PWs) bands (ev): -0.3330 -0.3330 7.0353 7.0353 8.1118 8.1118 8.8192 8.8192 10.8037 10.8037 10.9702 10.9702 12.2376 12.2376 13.2108 13.2108 13.5684 13.5684 19.1155 19.1156 19.3088 19.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.3762 ( 867 PWs) bands (ev): 0.4211 0.4211 5.4726 5.4726 8.4059 8.4059 8.8491 8.8491 10.4965 10.4965 11.2800 11.2800 12.2002 12.2002 12.9665 12.9665 13.5062 13.5062 18.6175 18.6175 19.8262 19.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.5016 ( 860 PWs) bands (ev): 0.8653 0.8653 4.7364 4.7364 8.5322 8.5322 8.8488 8.8488 10.4184 10.4184 11.4165 11.4165 12.2755 12.2755 12.7857 12.7857 13.3901 13.3901 18.4680 18.4680 20.2142 20.2142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 865 PWs) bands (ev): -0.2187 -0.2187 6.2656 6.2656 8.0521 8.0521 9.5093 9.5093 10.2351 10.2351 11.5268 11.5268 12.3447 12.3447 12.5624 12.5624 14.4781 14.4781 19.2858 19.2858 19.5999 19.5999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1254 ( 864 PWs) bands (ev): -0.0386 -0.0386 6.3510 6.3510 8.0377 8.0377 8.8800 8.8800 10.4736 10.4736 11.2589 11.2589 12.5283 12.5283 12.7417 12.7417 14.0364 14.0364 18.8955 18.8955 19.3805 19.3805 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 0.2284 0.2284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2508 ( 867 PWs) bands (ev): 0.4620 0.4620 6.5635 6.5635 7.6067 7.6067 8.0642 8.0642 10.2923 10.2923 11.3843 11.3843 12.3676 12.3676 13.1705 13.1705 13.7538 13.7538 17.9380 17.9380 19.3990 19.3990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3762 ( 867 PWs) bands (ev): 1.1189 1.1189 6.2792 6.2792 6.9176 6.9176 7.9775 7.9775 9.9470 9.9470 11.7013 11.7013 12.2860 12.2860 13.2722 13.2722 13.8818 13.8818 17.3689 17.3689 19.4868 19.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5016 ( 866 PWs) bands (ev): 1.4810 1.4810 5.7171 5.7171 7.0110 7.0110 7.9451 7.9451 9.8044 9.8044 11.8134 11.8134 12.3378 12.3378 13.2138 13.2138 13.9823 13.9823 17.2202 17.2202 19.6439 19.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 863 PWs) bands (ev): 1.0286 1.0286 4.4265 4.4265 7.5806 7.5806 9.3929 9.3929 10.3766 10.3766 11.3668 11.3668 12.1214 12.1214 12.5120 12.5120 15.7988 15.7988 18.3490 18.3490 19.3467 19.3467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4966 0.4966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1254 ( 871 PWs) bands (ev): 1.1837 1.1837 4.5314 4.5314 7.5573 7.5573 9.0987 9.0987 10.1681 10.1681 11.5569 11.5569 12.3831 12.3831 12.5076 12.5076 15.0910 15.0910 17.5681 17.5681 19.3724 19.3724 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 0.9999 0.9999 0.5755 0.5755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2508 ( 869 PWs) bands (ev): 1.6009 1.6009 4.8223 4.8223 7.4770 7.4770 8.3741 8.3741 9.7467 9.7467 11.8924 11.8924 12.3684 12.3684 13.0447 13.0447 14.2749 14.2749 16.4392 16.4392 19.3039 19.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3762 ( 865 PWs) bands (ev): 2.1065 2.1065 5.2121 5.2121 7.3305 7.3305 7.5408 7.5408 9.3157 9.3157 12.1531 12.1531 12.3244 12.3244 13.5893 13.5893 14.0263 14.0263 15.7591 15.7591 19.1517 19.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.5016 ( 876 PWs) bands (ev): 2.3569 2.3569 5.4492 5.4492 6.9901 6.9901 7.3670 7.3670 9.1156 9.1156 12.2360 12.2360 12.3710 12.3710 13.6298 13.6298 14.1645 14.1645 15.5884 15.5884 19.0706 19.0706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 862 PWs) bands (ev): 2.4932 2.4932 2.7305 2.7305 7.4155 7.4155 9.3680 9.3680 10.3891 10.3891 11.2973 11.2973 12.1031 12.1031 12.5346 12.5346 16.7815 16.7815 17.4405 17.4405 19.3672 19.3672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1571 0.1571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1254 ( 865 PWs) bands (ev): 2.5652 2.5652 2.9206 2.9206 7.3906 7.3906 9.2153 9.2153 9.9935 9.9935 11.8290 11.8290 12.1490 12.1490 12.5227 12.5227 16.1837 16.1837 16.3700 16.3700 19.3645 19.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3091 0.3091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2508 ( 867 PWs) bands (ev): 2.7543 2.7543 3.4445 3.4445 7.3084 7.3084 8.8173 8.8173 9.3917 9.3917 12.2470 12.2470 12.3000 12.3000 12.9068 12.9068 15.0218 15.0218 15.2921 15.2921 19.2355 19.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.3762 ( 878 PWs) bands (ev): 2.9705 2.9705 4.1207 4.1207 7.2078 7.2078 8.3735 8.3735 8.6802 8.6802 12.3135 12.3135 12.3907 12.3907 13.7164 13.7164 14.1832 14.1832 14.8685 14.8685 18.9898 18.9898 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.5016 ( 880 PWs) bands (ev): 3.0707 3.0707 4.4871 4.4871 7.1687 7.1687 8.1747 8.1747 8.2693 8.2693 12.3612 12.3612 12.4497 12.4497 13.8960 13.8960 14.0930 14.0930 14.7950 14.7950 18.8450 18.8451 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 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 866 PWs) bands (ev): 0.8247 0.8247 5.3298 5.3298 6.5386 6.5386 9.5163 9.5163 10.8430 10.8430 11.1578 11.1578 11.9931 11.9931 12.4864 12.4864 15.7429 15.7429 18.6881 18.6881 20.6360 20.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8659 0.8659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1254 ( 868 PWs) bands (ev): 0.9838 0.9838 5.4071 5.4071 6.5911 6.5911 9.1244 9.1244 10.6566 10.6566 11.1642 11.1642 12.4267 12.4267 12.5014 12.5014 15.0161 15.0161 18.1113 18.1113 20.7501 20.7501 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 0.9981 0.9981 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2508 ( 862 PWs) bands (ev): 1.4162 1.4162 5.6103 5.6103 6.7127 6.7127 8.2825 8.2825 9.9857 9.9857 11.7070 11.7070 12.4241 12.4241 13.0143 13.0143 14.1900 14.1900 17.0877 17.0877 20.2922 20.2922 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.3762 ( 862 PWs) bands (ev): 1.9535 1.9535 5.8439 5.8439 6.8153 6.8153 7.3855 7.3855 9.4761 9.4761 12.1455 12.1455 12.3608 12.3608 13.3356 13.3356 14.0198 14.0198 16.3444 16.3444 19.3848 19.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.5016 ( 872 PWs) bands (ev): 2.2283 2.2283 5.9531 5.9531 6.7940 6.7940 7.0248 7.0248 9.2798 9.2798 12.2814 12.2814 12.3682 12.3682 13.4211 13.4211 14.0956 14.0956 16.0979 16.0979 18.8233 18.8233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 870 PWs) bands (ev): 2.2087 2.2087 3.8748 3.8748 5.7816 5.7816 9.6485 9.6485 10.7821 10.7821 11.2255 11.2255 11.9339 11.9339 12.3485 12.3485 16.9728 16.9728 17.8989 17.8989 20.9165 20.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1254 ( 871 PWs) bands (ev): 2.3317 2.3317 3.9799 3.9799 5.8695 5.8695 9.4082 9.4082 10.2467 10.2467 11.6525 11.6525 12.1871 12.1871 12.4007 12.4007 16.1232 16.1232 17.1949 17.1949 20.8966 20.8966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2508 ( 862 PWs) bands (ev): 2.6485 2.6485 4.2650 4.2650 6.1009 6.1009 8.8450 8.8450 9.5506 9.5506 12.1089 12.1089 12.3965 12.3965 12.8551 12.8551 14.9152 14.9152 16.0301 16.0301 20.0451 20.0451 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.3762 ( 866 PWs) bands (ev): 3.0016 3.0016 4.6134 4.6134 6.3804 6.3804 8.2255 8.2255 8.9794 8.9794 12.3132 12.3132 12.6468 12.6468 13.4181 13.4181 14.1702 14.1702 15.1494 15.1494 18.4033 18.4033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.5016 ( 862 PWs) bands (ev): 3.1626 3.1626 4.7855 4.7855 6.5318 6.5318 7.9178 7.9178 8.7441 8.7441 12.3453 12.3453 12.8262 12.8262 13.6727 13.6727 13.9439 13.9439 14.8129 14.8129 17.6818 17.6818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 864 PWs) bands (ev): 3.4459 3.4459 3.4653 3.4653 4.5269 4.5269 10.1269 10.1269 10.1671 10.1671 11.8075 11.8075 11.9157 11.9157 11.9413 11.9413 17.6529 17.6529 17.6792 17.6792 21.6202 21.6229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1254 ( 870 PWs) bands (ev): 3.5201 3.5201 3.5379 3.5379 4.7188 4.7188 9.8337 9.8337 9.8543 9.8543 11.9991 11.9991 12.0733 12.0733 12.1637 12.1637 16.8657 16.8657 16.8926 16.8926 21.6587 21.6587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2508 ( 861 PWs) bands (ev): 3.7158 3.7158 3.7292 3.7292 5.2274 5.2274 9.2440 9.2440 9.2474 9.2474 12.1480 12.1480 12.5854 12.5854 12.6474 12.6474 15.5914 15.5914 15.6142 15.6142 19.2961 19.2961 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 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3762 ( 873 PWs) bands (ev): 3.9418 3.9418 3.9497 3.9497 5.8228 5.8228 8.7056 8.7056 8.7065 8.7065 12.2789 12.2789 13.1417 13.1417 13.1804 13.1804 14.5447 14.5447 14.5544 14.5544 17.4774 17.4774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5016 ( 852 PWs) bands (ev): 4.0477 4.0477 4.0528 4.0528 6.1058 6.1058 8.4841 8.4841 8.4849 8.4849 12.3203 12.3203 13.7025 13.7025 13.7377 13.7377 13.8179 13.8179 13.8264 13.8264 16.7943 16.7943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5118 ev ! total energy = -73.85716783 Ry Harris-Foulkes estimate = -73.85716783 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.24931398 Ry hartree contribution = 9.95640845 Ry xc contribution = -36.68321063 Ry ewald contribution = -56.37944441 Ry smearing contrib. (-TS) = -0.00023522 Ry convergence has been achieved in 8 iterations Writing output data file FeB2.save init_run : 0.52s CPU 0.59s WALL ( 1 calls) electrons : 9.42s CPU 9.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.46s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.90s CPU 8.28s WALL ( 8 calls) sum_band : 1.38s CPU 1.39s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.15s CPU 0.14s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1020 calls) cegterg : 7.74s CPU 7.91s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.54s WALL ( 480 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 4.17s CPU 4.30s WALL ( 1765 calls) s_psi : 0.12s CPU 0.18s WALL ( 1765 calls) g_psi : 0.01s CPU 0.01s WALL ( 1225 calls) cdiaghg : 3.35s CPU 3.26s WALL ( 1705 calls) cegterg:over : 0.15s CPU 0.19s WALL ( 1225 calls) cegterg:upda : 0.15s CPU 0.14s WALL ( 1225 calls) cegterg:last : 0.04s CPU 0.06s WALL ( 480 calls) cdiaghg:chol : 0.16s CPU 0.18s WALL ( 1705 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1705 calls) cdiaghg:para : 0.21s CPU 0.24s WALL ( 3410 calls) Called by h_psi: h_psi:vloc : 3.74s CPU 3.84s WALL ( 1765 calls) h_psi:vnl : 0.42s CPU 0.46s WALL ( 1765 calls) add_vuspsi : 0.21s CPU 0.24s WALL ( 1765 calls) General routines calbec : 0.29s CPU 0.28s WALL ( 2245 calls) fft : 0.01s CPU 0.02s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 4.20s CPU 4.30s WALL ( 139036 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 2.46s CPU 2.50s WALL ( 139367 calls) PWSCF : 11.84s CPU 13.42s WALL This run was terminated on: 13:19:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=