Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:39 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 13 11 3 397 296 47 Max 14 12 4 402 305 56 Sum 499 421 121 14401 10827 1847 bravais-lattice index = 14 lattice parameter (alat) = 5.6654 a.u. unit-cell volume = 257.0192 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 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)= 5.665399 celldm(2)= 1.000000 celldm(3)= 1.632088 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 1.632088 ) 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 0.612712 ) 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) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 50 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 0.1225424), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2450848), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1225424), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2450848), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1225424), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2450848), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1225424), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2450848), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1225424), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2450848), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1225424), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2450848), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1225424), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2450848), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1225424), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2450848), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1225424), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2450848), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1225424), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2450848), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1225424), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2450848), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1225424), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2450848), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1225424), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2450848), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1225424), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2450848), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1225424), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2450848), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1225424), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2450848), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1225424), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2450848), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1225424), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2450848), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1225424), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2450848), wk = 0.0296296 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 = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 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 = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 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 = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 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 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 14401 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 10827 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 82, 12) NL pseudopotentials 0.01 Mb ( 41, 8) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.00 Mb ( 400) G-vector shells 0.00 Mb ( 207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 82, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.00 Mb ( 8, 2, 12) Arrays for rho mixing 0.18 Mb ( 1458, 8) Initial potential from superposition of free atoms starting charge 3.99996, renormalised to 4.00000 Starting wfc are 8 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.4 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 = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1.8 secs total energy = -4.41189109 Ry Harris-Foulkes estimate = -4.42079167 Ry estimated scf accuracy < 0.03784397 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.2 secs total energy = -4.41224188 Ry Harris-Foulkes estimate = -4.41264589 Ry estimated scf accuracy < 0.00171695 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-05, avg # of iterations = 1.1 total cpu time spent up to now is 2.6 secs total energy = -4.41231849 Ry Harris-Foulkes estimate = -4.41231624 Ry estimated scf accuracy < 0.00000347 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-08, avg # of iterations = 2.5 total cpu time spent up to now is 3.2 secs total energy = -4.41231916 Ry Harris-Foulkes estimate = -4.41231913 Ry estimated scf accuracy < 0.00000014 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 1.2 total cpu time spent up to now is 3.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1351 PWs) bands (ev): -9.7325 -9.7325 -5.0402 -5.0402 -3.3285 -3.3285 6.4849 6.4849 9.7369 9.7369 11.2478 11.2478 occupation numbers 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 0.1225 ( 1352 PWs) bands (ev): -9.5084 -9.5084 -6.2833 -6.2833 -1.7571 -1.7571 5.3884 5.3884 10.0296 10.0296 11.8113 11.8113 occupation numbers 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 0.2451 ( 1346 PWs) bands (ev): -8.8403 -8.8403 -7.7464 -7.7464 0.6461 0.6461 3.1502 3.1502 10.8623 10.8623 11.8699 11.8699 occupation numbers 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 0.1283-0.0000 ( 1339 PWs) bands (ev): -9.5233 -9.5233 -4.9607 -4.9607 -3.1014 -3.1014 6.2275 6.2275 8.5911 8.5911 10.1237 10.1237 occupation numbers 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 0.1225 ( 1344 PWs) bands (ev): -9.3013 -9.3013 -6.1314 -6.1314 -1.6251 -1.6251 5.1678 5.1678 8.9080 8.9080 10.6522 10.6522 occupation numbers 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 0.2451 ( 1348 PWs) bands (ev): -8.6408 -8.6408 -7.5619 -7.5619 0.6761 0.6761 3.0514 3.0514 9.7921 9.7921 10.7849 10.7849 occupation numbers 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 0.2566-0.0000 ( 1351 PWs) bands (ev): -8.9168 -8.9168 -4.8025 -4.8025 -2.4351 -2.4351 5.4268 5.4268 6.3175 6.3175 8.4200 8.4200 occupation numbers 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 0.1225 ( 1353 PWs) bands (ev): -8.7029 -8.7029 -5.7413 -5.7413 -1.2753 -1.2753 4.4236 4.4236 6.7423 6.7423 8.9987 8.9987 occupation numbers 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 0.2451 ( 1350 PWs) bands (ev): -8.0693 -8.0693 -7.0476 -7.0476 0.6533 0.6533 2.6214 2.6214 7.8380 7.8380 9.0852 9.0852 occupation numbers 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 ( 1344 PWs) bands (ev): -7.9961 -7.9961 -4.8091 -4.8091 -1.3899 -1.3899 4.1197 4.1197 4.3524 4.3524 7.0968 7.0969 occupation numbers 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 0.1225 ( 1353 PWs) bands (ev): -7.8018 -7.8018 -5.3597 -5.3597 -0.8187 -0.8187 3.1569 3.1569 4.9655 4.9655 7.8599 7.8599 occupation numbers 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 0.2451 ( 1363 PWs) bands (ev): -7.2350 -7.2350 -6.3592 -6.3592 0.3327 0.3327 1.6928 1.6928 6.3929 6.3929 7.9457 7.9457 occupation numbers 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 ( 1350 PWs) bands (ev): -7.0334 -7.0334 -5.1828 -5.1828 -0.2206 -0.2206 2.7175 2.7175 3.3629 3.3629 6.2904 6.2904 occupation numbers 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 0.1225 ( 1356 PWs) bands (ev): -6.8787 -6.8787 -5.3725 -5.3725 -0.3074 -0.3074 1.8898 1.8898 4.1642 4.1642 7.2351 7.2352 occupation numbers 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 0.2451 ( 1361 PWs) bands (ev): -6.4500 -6.4500 -5.8707 -5.8707 -0.0958 -0.0958 0.6954 0.6954 5.8467 5.8467 7.4706 7.4706 occupation numbers 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 ( 1350 PWs) bands (ev): -9.1149 -9.1149 -4.8403 -4.8403 -2.6544 -2.6544 5.7057 5.7057 7.2513 7.2513 8.3219 8.3219 occupation numbers 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 0.1225 ( 1350 PWs) bands (ev): -8.8981 -8.8981 -5.8589 -5.8589 -1.3825 -1.3825 4.6920 4.6920 7.6114 7.6114 8.8674 8.8674 occupation numbers 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 0.2451 ( 1341 PWs) bands (ev): -8.2545 -8.2545 -7.2115 -7.2115 0.6838 0.6838 2.7926 2.7926 8.5945 8.5945 9.3523 9.3523 occupation numbers 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 ( 1341 PWs) bands (ev): -8.3452 -8.3452 -4.7553 -4.7553 -1.7925 -1.7925 4.6798 4.6798 5.4036 5.4036 6.8160 6.8160 occupation numbers 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 0.1225 ( 1354 PWs) bands (ev): -8.1420 -8.1420 -5.4604 -5.4604 -0.9706 -0.9706 3.7068 3.7068 5.9227 5.9227 7.4001 7.4001 occupation numbers 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 0.2451 ( 1348 PWs) bands (ev): -7.5443 -7.5443 -6.6005 -6.6005 0.5284 0.5284 2.1302 2.1302 7.1092 7.1092 7.9937 7.9937 occupation numbers 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 ( 1344 PWs) bands (ev): -7.3578 -7.3578 -4.9693 -4.9693 -0.6291 -0.6291 3.3073 3.3073 3.8621 3.8621 6.3146 6.3146 occupation numbers 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 0.1225 ( 1356 PWs) bands (ev): -7.1855 -7.1855 -5.2822 -5.2822 -0.4501 -0.4501 2.4287 2.4287 4.5406 4.5406 7.0384 7.0384 occupation numbers 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 0.2451 ( 1362 PWs) bands (ev): -6.6951 -6.6951 -5.9845 -5.9845 0.1415 0.1415 1.1497 1.1497 5.9284 5.9284 7.2922 7.2922 occupation numbers 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 ( 1348 PWs) bands (ev): -6.7020 -6.7020 -5.3268 -5.3268 0.2088 0.2088 2.3678 2.3678 3.3297 3.3297 6.3067 6.3067 occupation numbers 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 0.1225 ( 1351 PWs) bands (ev): -6.5680 -6.5680 -5.4357 -5.4357 -0.0227 -0.0227 1.6384 1.6384 4.0710 4.0710 7.1895 7.1895 occupation numbers 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 0.2451 ( 1356 PWs) bands (ev): -6.2093 -6.2093 -5.7650 -5.7650 -0.0469 -0.0469 0.5658 0.5658 5.5459 5.5459 7.0384 7.0384 occupation numbers 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 0.3849-0.0000 ( 1356 PWs) bands (ev): -7.4852 -7.4852 -4.8756 -4.8756 -0.7862 -0.7862 3.6143 3.6143 4.6802 4.6802 5.4066 5.4066 occupation numbers 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 0.1225 ( 1349 PWs) bands (ev): -7.3068 -7.3068 -5.2496 -5.2496 -0.4732 -0.4732 2.7301 2.7301 5.2232 5.2232 6.0332 6.0332 occupation numbers 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 0.2451 ( 1362 PWs) bands (ev): -6.7949 -6.7949 -6.0367 -6.0367 0.3146 0.3146 1.4285 1.4285 6.0779 6.0779 6.9219 6.9219 occupation numbers 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 ( 1366 PWs) bands (ev): -6.5670 -6.5670 -5.2928 -5.2928 0.3805 0.3805 2.4270 2.4270 3.5817 3.5817 5.9554 5.9554 occupation numbers 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 0.1225 ( 1361 PWs) bands (ev): -6.4400 -6.4400 -5.3917 -5.3917 0.2096 0.2096 1.7508 1.7508 4.0383 4.0383 6.6682 6.6682 occupation numbers 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 0.2451 ( 1360 PWs) bands (ev): -6.1028 -6.1028 -5.6919 -5.6919 0.2035 0.2035 0.7654 0.7654 4.9665 4.9665 6.2238 6.2238 occupation numbers 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 = 0.3333 0.5774-0.0000 ( 1362 PWs) bands (ev): -5.8275 -5.8275 -5.8275 -5.8275 1.4537 1.4537 1.4537 1.4537 3.3584 3.3584 6.4359 6.4359 occupation numbers 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 = 0.3333 0.5774 0.1225 ( 1359 PWs) bands (ev): -5.7844 -5.7844 -5.7844 -5.7844 1.0327 1.0327 1.0327 1.0327 3.6093 3.6093 7.3847 7.3847 occupation numbers 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 = 0.3333 0.5774 0.2451 ( 1365 PWs) bands (ev): -5.7113 -5.7113 -5.7113 -5.7113 0.4895 0.4895 0.4895 0.4895 4.3619 4.3619 5.6161 5.6161 occupation numbers 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 0.1283-0.1225 ( 1344 PWs) bands (ev): -9.3013 -9.3013 -6.1314 -6.1314 -1.6251 -1.6251 5.1678 5.1678 8.9080 8.9080 10.6522 10.6522 occupation numbers 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 0.1283-0.2451 ( 1348 PWs) bands (ev): -8.6408 -8.6408 -7.5619 -7.5619 0.6761 0.6761 3.0514 3.0514 9.7921 9.7921 10.7849 10.7849 occupation numbers 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 0.2566-0.1225 ( 1353 PWs) bands (ev): -8.7029 -8.7029 -5.7413 -5.7413 -1.2753 -1.2753 4.4236 4.4236 6.7423 6.7423 8.9987 8.9987 occupation numbers 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 0.2566-0.2451 ( 1350 PWs) bands (ev): -8.0693 -8.0693 -7.0476 -7.0476 0.6533 0.6533 2.6214 2.6214 7.8380 7.8380 9.0853 9.0853 occupation numbers 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 0.3849-0.1225 ( 1353 PWs) bands (ev): -7.8018 -7.8018 -5.3597 -5.3597 -0.8187 -0.8187 3.1569 3.1569 4.9655 4.9655 7.8600 7.8600 occupation numbers 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 0.3849-0.2451 ( 1363 PWs) bands (ev): -7.2350 -7.2350 -6.3592 -6.3592 0.3327 0.3327 1.6928 1.6928 6.3929 6.3929 7.9457 7.9457 occupation numbers 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 0.5132-0.1225 ( 1356 PWs) bands (ev): -6.8787 -6.8787 -5.3725 -5.3725 -0.3074 -0.3074 1.8898 1.8898 4.1642 4.1642 7.2352 7.2352 occupation numbers 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 0.5132-0.2451 ( 1361 PWs) bands (ev): -6.4500 -6.4500 -5.8707 -5.8707 -0.0958 -0.0958 0.6954 0.6954 5.8467 5.8467 7.4706 7.4706 occupation numbers 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 0.3208-0.1225 ( 1354 PWs) bands (ev): -8.1420 -8.1420 -5.4604 -5.4604 -0.9706 -0.9706 3.7068 3.7068 5.9227 5.9227 7.4001 7.4001 occupation numbers 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 0.3208-0.2451 ( 1348 PWs) bands (ev): -7.5443 -7.5443 -6.6005 -6.6005 0.5284 0.5284 2.1302 2.1302 7.1092 7.1092 7.9938 7.9938 occupation numbers 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 0.4491-0.1225 ( 1356 PWs) bands (ev): -7.1855 -7.1855 -5.2822 -5.2822 -0.4501 -0.4501 2.4287 2.4287 4.5405 4.5405 7.0384 7.0384 occupation numbers 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 0.4491-0.2451 ( 1362 PWs) bands (ev): -6.6951 -6.6951 -5.9845 -5.9845 0.1415 0.1415 1.1497 1.1497 5.9284 5.9284 7.2922 7.2922 occupation numbers 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 0.5132-0.1225 ( 1361 PWs) bands (ev): -6.4400 -6.4400 -5.3917 -5.3917 0.2096 0.2096 1.7508 1.7508 4.0383 4.0383 6.6682 6.6682 occupation numbers 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 0.5132-0.2451 ( 1360 PWs) bands (ev): -6.1028 -6.1028 -5.6919 -5.6919 0.2035 0.2035 0.7654 0.7654 4.9665 4.9665 6.2238 6.2238 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.3455 ev ! total energy = -4.41231917 Ry Harris-Foulkes estimate = -4.41231917 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.18814320 Ry hartree contribution = 0.64061351 Ry xc contribution = -2.35406547 Ry ewald contribution = -2.51072401 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 5 iterations Writing output data file H2.save init_run : 0.26s CPU 0.29s WALL ( 1 calls) electrons : 3.04s CPU 3.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.17s CPU 0.18s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 2.69s CPU 2.88s WALL ( 6 calls) sum_band : 0.34s CPU 0.34s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.01s WALL ( 6 calls) newd : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 650 calls) cegterg : 2.64s CPU 2.76s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 300 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 1.57s CPU 1.67s WALL ( 973 calls) s_psi : 0.00s CPU 0.00s WALL ( 973 calls) g_psi : 0.00s CPU 0.00s WALL ( 623 calls) cdiaghg : 0.99s CPU 1.00s WALL ( 873 calls) cegterg:over : 0.04s CPU 0.06s WALL ( 623 calls) cegterg:upda : 0.04s CPU 0.05s WALL ( 623 calls) cegterg:last : 0.02s CPU 0.02s WALL ( 308 calls) cdiaghg:chol : 0.06s CPU 0.07s WALL ( 873 calls) cdiaghg:inve : 0.01s CPU 0.02s WALL ( 873 calls) cdiaghg:para : 0.09s CPU 0.09s WALL ( 1746 calls) Called by h_psi: h_psi:vloc : 1.52s CPU 1.63s WALL ( 973 calls) h_psi:vnl : 0.04s CPU 0.04s WALL ( 973 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 973 calls) General routines calbec : 0.02s CPU 0.04s WALL ( 1273 calls) fft : 0.02s CPU 0.01s WALL ( 179 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 1.73s CPU 1.85s WALL ( 44120 calls) interpolate : 0.02s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 0.85s CPU 0.85s WALL ( 44347 calls) PWSCF : 3.79s CPU 4.75s WALL This run was terminated on: 19:54:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=