Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:38 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 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 15 13 4 487 367 62 Max 16 14 5 498 375 66 Sum 571 475 151 17753 13357 2297 bravais-lattice index = 14 lattice parameter (alat) = 6.0906 a.u. unit-cell volume = 317.7470 (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)= 6.090587 celldm(2)= 1.000000 celldm(3)= 1.623953 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 1.623953 ) 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 0.615781 ) 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 ) ( -0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( 0.8119764 ) 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 ) ( -0.8119764 ) 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 ) ( -0.8119764 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1231563), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2463126), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1231563), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2463126), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1231563), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2463126), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1231563), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2463126), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1231563), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2463126), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1231563), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2463126), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1231563), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2463126), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1231563), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2463126), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1231563), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2463126), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1231563), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2463126), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1231563), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2463126), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1231563), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2463126), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 17753 G-vectors FFT dimensions: ( 30, 30, 48) Smooth grid: 13357 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 102, 10) NL pseudopotentials 0.00 Mb ( 51, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 498) G-vector shells 0.00 Mb ( 239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 102, 40) Each subspace H/S matrix 0.00 Mb ( 10, 10) Each matrix 0.00 Mb ( 4, 2, 10) Arrays for rho mixing 0.22 Mb ( 1800, 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: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.7 total cpu time spent up to now is 1.4 secs total energy = -1.91498967 Ry Harris-Foulkes estimate = -1.91526286 Ry estimated scf accuracy < 0.00262770 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs total energy = -1.91505533 Ry Harris-Foulkes estimate = -1.91504193 Ry estimated scf accuracy < 0.00015210 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-06, avg # of iterations = 1.9 total cpu time spent up to now is 2.0 secs total energy = -1.91506510 Ry Harris-Foulkes estimate = -1.91506365 Ry estimated scf accuracy < 0.00000039 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 1.9 total cpu time spent up to now is 2.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1701 PWs) bands (ev): -7.6633 -7.6633 -5.2884 -5.2884 1.6470 1.6470 6.7645 6.7645 9.4287 9.4288 occupation numbers 1.0000 1.0000 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1232 ( 1713 PWs) bands (ev): -7.5021 -7.5021 -5.6289 -5.6289 2.2525 2.2525 6.3734 6.3734 9.6672 9.6672 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2463 ( 1672 PWs) bands (ev): -7.0380 -7.0380 -6.3475 -6.3475 3.6810 3.6810 5.2489 5.2489 10.4229 10.4229 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1703 PWs) bands (ev): -7.4889 -7.4889 -5.1830 -5.1830 1.8828 1.8828 6.3086 6.3086 8.3391 8.3391 occupation numbers 1.0000 1.0000 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1232 ( 1694 PWs) bands (ev): -7.3304 -7.3304 -5.5078 -5.5078 2.4402 2.4402 5.9989 5.9990 8.6156 8.6156 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2463 ( 1687 PWs) bands (ev): -6.8754 -6.8754 -6.2019 -6.2019 3.7307 3.7307 5.0804 5.0804 9.5052 9.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1683 PWs) bands (ev): -6.9884 -6.9884 -4.9137 -4.9137 2.5891 2.5891 5.0260 5.0260 6.5447 6.5447 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 0.2566 0.1232 ( 1679 PWs) bands (ev): -6.8395 -6.8395 -5.1891 -5.1891 2.9356 2.9356 4.9276 4.9276 6.8479 6.8479 occupation numbers 1.0000 1.0000 0.0602 0.0602 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2463 ( 1680 PWs) bands (ev): -6.4157 -6.4157 -5.8008 -5.8008 3.6876 3.6876 4.4442 4.4442 8.0480 8.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1676 PWs) bands (ev): -6.2486 -6.2486 -4.6422 -4.6422 3.3862 3.3862 3.7612 3.7612 5.2248 5.2248 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 0.1232 ( 1670 PWs) bands (ev): -6.1212 -6.1212 -4.8288 -4.8288 3.0345 3.0345 3.9128 3.9128 5.7978 5.7978 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 0.2463 ( 1673 PWs) bands (ev): -5.7665 -5.7665 -5.2773 -5.2773 3.0411 3.0411 3.4602 3.4602 7.4194 7.4194 occupation numbers 1.0000 1.0000 0.9766 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1654 PWs) bands (ev): -5.5128 -5.5128 -4.6143 -4.6143 2.3075 2.3075 4.4684 4.4684 5.3611 5.3612 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 0.5132 0.1232 ( 1665 PWs) bands (ev): -5.4248 -5.4248 -4.6928 -4.6928 2.1928 2.1928 3.6383 3.6383 6.2353 6.2353 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 0.5132 0.2463 ( 1671 PWs) bands (ev): -5.1934 -5.1934 -4.9106 -4.9106 2.2156 2.2156 2.7090 2.7090 7.5141 7.5141 occupation numbers 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1685 PWs) bands (ev): -7.1510 -7.1510 -4.9945 -4.9945 2.3539 2.3539 5.5134 5.5135 6.9795 6.9795 occupation numbers 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 0.1232 ( 1686 PWs) bands (ev): -6.9987 -6.9987 -5.2870 -5.2870 2.7888 2.7888 5.3068 5.3068 7.3673 7.3673 occupation numbers 1.0000 1.0000 0.9884 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2463 ( 1679 PWs) bands (ev): -6.5636 -6.5636 -5.9277 -5.9277 3.7478 3.7478 4.6860 4.6861 8.5804 8.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1683 PWs) bands (ev): -6.5260 -6.5260 -4.7160 -4.7160 3.2937 3.2937 4.1832 4.1832 5.5761 5.5761 occupation numbers 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 0.1232 ( 1676 PWs) bands (ev): -6.3890 -6.3890 -4.9397 -4.9397 3.2774 3.2774 4.1860 4.1860 6.1790 6.1790 occupation numbers 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 0.2463 ( 1675 PWs) bands (ev): -6.0034 -6.0034 -5.4585 -5.4585 3.4785 3.4785 3.8834 3.8834 7.7490 7.7490 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1666 PWs) bands (ev): -5.7581 -5.7581 -4.5605 -4.5605 2.8367 2.8367 4.6906 4.6906 4.7587 4.7588 occupation numbers 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 0.1232 ( 1671 PWs) bands (ev): -5.6527 -5.6527 -4.6819 -4.6819 2.7065 2.7065 3.8070 3.8070 5.9764 5.9765 occupation numbers 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 0.2463 ( 1668 PWs) bands (ev): -5.3670 -5.3670 -4.9951 -4.9951 2.7026 2.7026 3.1059 3.1059 6.9579 6.9580 occupation numbers 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 ( 1648 PWs) bands (ev): -5.2765 -5.2765 -4.6345 -4.6345 2.2856 2.2856 4.4795 4.4795 6.1981 6.1982 occupation numbers 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1232 ( 1663 PWs) bands (ev): -5.2064 -5.2064 -4.6820 -4.6820 2.2120 2.2120 3.7138 3.7138 6.2114 6.2115 occupation numbers 0.1862 0.1862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2463 ( 1680 PWs) bands (ev): -5.0279 -5.0279 -4.8245 -4.8245 2.2632 2.2632 2.7614 2.7614 6.6479 6.6480 occupation numbers 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1685 PWs) bands (ev): -5.8562 -5.8562 -4.5395 -4.5395 3.3796 3.3796 4.4617 4.4618 4.7387 4.7387 occupation numbers 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 0.1232 ( 1669 PWs) bands (ev): -5.7444 -5.7444 -4.6798 -4.6798 3.3706 3.3706 3.5980 3.5980 6.2805 6.2805 occupation numbers 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 0.2463 ( 1668 PWs) bands (ev): -5.4388 -5.4388 -5.0327 -5.0327 3.2443 3.2443 3.2861 3.2861 6.4764 6.4765 occupation numbers 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 ( 1670 PWs) bands (ev): -5.1989 -5.1989 -4.5699 -4.5699 2.6964 2.6964 4.6526 4.6526 5.6311 5.6312 occupation numbers 0.1162 0.1162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1232 ( 1675 PWs) bands (ev): -5.1310 -5.1310 -4.6182 -4.6182 2.7344 2.7344 3.9477 3.9477 5.2116 5.2117 occupation numbers 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2463 ( 1672 PWs) bands (ev): -4.9582 -4.9582 -4.7599 -4.7599 2.8557 2.8557 3.2276 3.2276 5.1730 5.1730 occupation numbers 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 ( 1650 PWs) bands (ev): -4.7672 -4.7672 -4.7672 -4.7672 2.7496 2.7496 4.8059 4.8059 4.8059 4.8059 occupation numbers 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 0.1232 ( 1674 PWs) bands (ev): -4.7517 -4.7517 -4.7517 -4.7517 2.9667 2.9667 4.2843 4.2843 4.2843 4.2843 occupation numbers 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 0.2463 ( 1674 PWs) bands (ev): -4.7259 -4.7259 -4.7259 -4.7259 3.6167 3.6167 3.7294 3.7294 3.7294 3.7294 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 -5.2265 ev ! total energy = -1.91506545 Ry Harris-Foulkes estimate = -1.91506545 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.11239900 Ry hartree contribution = 0.23282503 Ry xc contribution = -0.96888009 Ry ewald contribution = -1.06651167 Ry smearing contrib. (-TS) = -0.00009972 Ry convergence has been achieved in 4 iterations Writing output data file H2.save init_run : 0.14s CPU 0.17s WALL ( 1 calls) electrons : 1.91s CPU 2.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.12s CPU 0.13s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.70s CPU 1.83s WALL ( 5 calls) sum_band : 0.20s CPU 0.20s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls) v_h : 0.00s CPU 0.00s WALL ( 5 calls) v_xc : 0.01s CPU 0.01s WALL ( 5 calls) newd : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 396 calls) cegterg : 1.66s CPU 1.77s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 180 calls) addusdens : 0.00s CPU 0.00s WALL ( 5 calls) Called by *egterg: h_psi : 1.00s CPU 1.06s WALL ( 720 calls) s_psi : 0.00s CPU 0.00s WALL ( 720 calls) g_psi : 0.00s CPU 0.00s WALL ( 504 calls) cdiaghg : 0.58s CPU 0.66s WALL ( 648 calls) cegterg:over : 0.05s CPU 0.04s WALL ( 504 calls) cegterg:upda : 0.03s CPU 0.03s WALL ( 504 calls) cegterg:last : 0.01s CPU 0.02s WALL ( 211 calls) cdiaghg:chol : 0.05s CPU 0.05s WALL ( 648 calls) cdiaghg:inve : 0.02s CPU 0.01s WALL ( 648 calls) cdiaghg:para : 0.07s CPU 0.06s WALL ( 1296 calls) Called by h_psi: h_psi:vloc : 0.99s CPU 1.03s WALL ( 720 calls) h_psi:vnl : 0.01s CPU 0.02s WALL ( 720 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 720 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 900 calls) fft : 0.01s CPU 0.02s WALL ( 148 calls) ffts : 0.00s CPU 0.00s WALL ( 40 calls) fftw : 1.12s CPU 1.15s WALL ( 23780 calls) interpolate : 0.01s CPU 0.01s WALL ( 40 calls) Parallel routines fft_scatter : 0.46s CPU 0.52s WALL ( 23968 calls) PWSCF : 2.45s CPU 3.21s WALL This run was terminated on: 19:54:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=