Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:33 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 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 27 8 677 504 82 Max 34 28 9 680 518 85 Sum 1201 1003 301 24415 18489 3015 bravais-lattice index = 14 lattice parameter (alat) = 8.8817 a.u. unit-cell volume = 438.9366 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.881712 celldm(2)= 1.000000 celldm(3)= 0.723404 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 0.723404 ) 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 1.382353 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 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 ) ( -0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( 0.3617021 ) 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 ) ( -0.3617021 ) 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 ) ( -0.3617021 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1974790), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3949580), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5924370), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1974790), wk = 0.0476190 k( 7) = ( 0.0000000 0.1924501 0.3949580), wk = 0.0476190 k( 8) = ( 0.0000000 0.1924501 0.5924370), wk = 0.0476190 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1974790), wk = 0.0476190 k( 11) = ( 0.0000000 0.3849002 0.3949580), wk = 0.0476190 k( 12) = ( 0.0000000 0.3849002 0.5924370), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1974790), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3949580), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5924370), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1974790), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3949580), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5924370), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1974790), wk = 0.0952381 k( 23) = ( 0.1666667 0.4811252 0.3949580), wk = 0.0952381 k( 24) = ( 0.1666667 0.4811252 0.5924370), wk = 0.0952381 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1974790), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3949580), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5924370), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0476190 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0476190 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0476190 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0476190 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0476190 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0238095 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0476190 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0476190 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0476190 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0952381 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0952381 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0952381 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 Dense grid: 24415 G-vectors FFT dimensions: ( 45, 45, 32) Smooth grid: 18489 G-vectors FFT dimensions: ( 40, 40, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 146, 10) NL pseudopotentials 0.00 Mb ( 73, 4) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 680) G-vector shells 0.00 Mb ( 334) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 146, 40) Each subspace H/S matrix 0.00 Mb ( 10, 10) Each matrix 0.00 Mb ( 4, 2, 10) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 1.99998, renormalised to 2.00000 Starting wfc are 4 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 0.3 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 3.5 total cpu time spent up to now is 1.2 secs total energy = -1.90469405 Ry Harris-Foulkes estimate = -1.90508071 Ry estimated scf accuracy < 0.00222681 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.4 secs total energy = -1.90477056 Ry Harris-Foulkes estimate = -1.90475920 Ry estimated scf accuracy < 0.00009782 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1.8 secs total energy = -1.90477913 Ry Harris-Foulkes estimate = -1.90477766 Ry estimated scf accuracy < 0.00000042 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 1.9 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2317 PWs) bands (ev): -7.3966 -7.3966 -4.7244 -4.7244 3.4891 3.4891 4.7159 4.7159 4.7159 4.7159 occupation numbers 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 0.1975 ( 2330 PWs) bands (ev): -7.2159 -7.2159 -4.7345 -4.7345 3.5019 3.5019 4.9753 4.9753 4.9753 4.9753 occupation numbers 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 0.3950 ( 2354 PWs) bands (ev): -6.7066 -6.7066 -4.8588 -4.8588 3.3978 3.3979 3.9199 3.9199 5.7489 5.7490 occupation numbers 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 0.5924 ( 2330 PWs) bands (ev): -5.9842 -5.9842 -5.2812 -5.2812 3.0448 3.0448 3.0789 3.0789 7.0017 7.0017 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2303 PWs) bands (ev): -7.2520 -7.2520 -4.9040 -4.9040 2.6913 2.6913 3.9996 3.9996 4.5733 4.5733 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1975 ( 2313 PWs) bands (ev): -7.0763 -7.0763 -4.8906 -4.8906 2.8095 2.8095 4.2608 4.2608 4.5022 4.5023 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3950 ( 2322 PWs) bands (ev): -6.5845 -6.5845 -4.9454 -4.9454 2.9601 2.9601 3.5954 3.5954 5.0416 5.0417 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5924 ( 2331 PWs) bands (ev): -5.9017 -5.9017 -5.2731 -5.2731 2.7598 2.7599 2.8504 2.8504 6.3282 6.3282 occupation numbers 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 ( 2304 PWs) bands (ev): -6.8648 -6.8648 -5.3596 -5.3596 1.6024 1.6024 3.3148 3.3148 5.0734 5.0734 occupation numbers 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 0.1975 ( 2319 PWs) bands (ev): -6.7043 -6.7043 -5.2964 -5.2964 1.7611 1.7611 3.5770 3.5770 4.6572 4.6572 occupation numbers 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 0.3950 ( 2322 PWs) bands (ev): -6.2663 -6.2663 -5.1945 -5.1945 2.0813 2.0813 3.4949 3.4949 4.3621 4.3621 occupation numbers 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 0.5924 ( 2308 PWs) bands (ev): -5.7030 -5.7030 -5.2841 -5.2841 2.1914 2.1914 2.5485 2.5485 5.3431 5.3436 occupation numbers 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2302 PWs) bands (ev): -6.5288 -6.5288 -5.7292 -5.7292 1.1986 1.1986 3.0776 3.0776 5.4312 5.4313 occupation numbers 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1975 ( 2306 PWs) bands (ev): -6.3845 -6.3845 -5.6335 -5.6335 1.3610 1.3611 3.3400 3.3400 4.8879 4.8879 occupation numbers 1.0000 1.0000 0.6562 0.6562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3950 ( 2294 PWs) bands (ev): -6.0030 -6.0030 -5.4242 -5.4242 1.7102 1.7102 3.5993 3.5993 4.1263 4.1263 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5924 ( 2320 PWs) bands (ev): -5.5598 -5.5598 -5.3301 -5.3301 1.9256 1.9256 2.4375 2.4375 4.9289 4.9290 occupation numbers 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2285 PWs) bands (ev): -6.9825 -6.9825 -5.2216 -5.2216 1.6884 1.6884 3.8993 3.8993 4.6272 4.6272 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1975 ( 2308 PWs) bands (ev): -6.8170 -6.8170 -5.1724 -5.1724 1.8948 1.8948 3.8438 3.8438 4.6361 4.6361 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3950 ( 2329 PWs) bands (ev): -6.3615 -6.3615 -5.1152 -5.1152 2.3801 2.3801 3.1883 3.1883 4.4722 4.4723 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5924 ( 2317 PWs) bands (ev): -5.7596 -5.7596 -5.2753 -5.2753 2.5014 2.5014 2.5014 2.5014 4.8339 4.8339 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2311 PWs) bands (ev): -6.5472 -6.5472 -5.6985 -5.6985 0.9258 0.9258 3.7480 3.7480 5.0594 5.0594 occupation numbers 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1975 ( 2305 PWs) bands (ev): -6.4015 -6.4015 -5.6060 -5.6060 1.1583 1.1583 3.7350 3.7350 4.6855 4.6855 occupation numbers 1.0000 1.0000 0.2013 0.2013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3950 ( 2312 PWs) bands (ev): -6.0161 -6.0161 -5.4061 -5.4061 1.7730 1.7730 3.2539 3.2539 3.7812 3.7812 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5924 ( 2315 PWs) bands (ev): -5.5655 -5.5655 -5.3247 -5.3247 2.1499 2.1499 2.4598 2.4598 3.8311 3.8312 occupation numbers 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2298 PWs) bands (ev): -6.1235 -6.1235 -6.1235 -6.1235 0.5537 0.5537 4.5677 4.5677 4.5677 4.5677 occupation numbers 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 0.1975 ( 2307 PWs) bands (ev): -6.0016 -6.0016 -6.0016 -6.0016 0.8181 0.8181 4.2622 4.2622 4.2623 4.2623 occupation numbers 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 0.3950 ( 2304 PWs) bands (ev): -5.6996 -5.6996 -5.6996 -5.6996 1.6107 1.6107 3.3182 3.3182 3.3182 3.3182 occupation numbers 0.9960 0.9960 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5924 ( 2328 PWs) bands (ev): -5.4206 -5.4206 -5.4206 -5.4206 2.4655 2.4655 2.4655 2.4655 2.9307 2.9308 occupation numbers 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -5.6247 ev ! total energy = -1.90477941 Ry Harris-Foulkes estimate = -1.90477941 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.34109683 Ry hartree contribution = 0.32740966 Ry xc contribution = -0.96906397 Ry ewald contribution = -0.92188010 Ry smearing contrib. (-TS) = -0.00014816 Ry convergence has been achieved in 4 iterations Writing output data file H2.save init_run : 0.15s CPU 0.18s WALL ( 1 calls) electrons : 1.67s CPU 1.77s WALL ( 1 calls) Called by init_run: wfcinit : 0.09s CPU 0.11s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.50s CPU 1.56s WALL ( 5 calls) sum_band : 0.15s CPU 0.16s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 5 calls) v_h : 0.00s CPU 0.00s WALL ( 5 calls) v_xc : 0.00s CPU 0.01s WALL ( 5 calls) newd : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.01s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 308 calls) cegterg : 1.49s CPU 1.51s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 140 calls) addusdens : 0.00s CPU 0.00s WALL ( 5 calls) Called by *egterg: h_psi : 0.85s CPU 0.87s WALL ( 613 calls) s_psi : 0.00s CPU 0.00s WALL ( 613 calls) g_psi : 0.00s CPU 0.00s WALL ( 445 calls) cdiaghg : 0.60s CPU 0.58s WALL ( 557 calls) cegterg:over : 0.04s CPU 0.04s WALL ( 445 calls) cegterg:upda : 0.03s CPU 0.03s WALL ( 445 calls) cegterg:last : 0.02s CPU 0.02s WALL ( 166 calls) cdiaghg:chol : 0.05s CPU 0.05s WALL ( 557 calls) cdiaghg:inve : 0.01s CPU 0.01s WALL ( 557 calls) cdiaghg:para : 0.06s CPU 0.05s WALL ( 1114 calls) Called by h_psi: h_psi:vloc : 0.83s CPU 0.85s WALL ( 613 calls) h_psi:vnl : 0.02s CPU 0.02s WALL ( 613 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 613 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 753 calls) fft : 0.02s CPU 0.02s WALL ( 148 calls) ffts : 0.01s CPU 0.00s WALL ( 40 calls) fftw : 0.89s CPU 0.94s WALL ( 19276 calls) interpolate : 0.01s CPU 0.01s WALL ( 40 calls) Parallel routines fft_scatter : 0.42s CPU 0.45s WALL ( 19464 calls) PWSCF : 2.18s CPU 2.75s WALL This run was terminated on: 19:45:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=