Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:25 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 27 22 7 570 426 72 Max 29 23 8 571 439 74 Sum 1003 823 253 20539 15593 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.0495 a.u. unit-cell volume = 368.8004 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 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)= 8.049498 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 20539 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15593 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 116, 16) NL pseudopotentials 0.02 Mb ( 58, 18) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 571) G-vector shells 0.00 Mb ( 208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 116, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 18, 2, 16) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 7.99991, renormalised to 8.00000 Starting wfc are 12 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.8 secs per-process dynamical memory: 8.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 4.8 total cpu time spent up to now is 2.8 secs total energy = -22.85473912 Ry Harris-Foulkes estimate = -22.85724801 Ry estimated scf accuracy < 0.00636976 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3.5 secs total energy = -22.85479754 Ry Harris-Foulkes estimate = -22.85859563 Ry estimated scf accuracy < 0.01060455 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 1.1 total cpu time spent up to now is 4.0 secs total energy = -22.85688317 Ry Harris-Foulkes estimate = -22.85686343 Ry estimated scf accuracy < 0.00023122 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 4.2 total cpu time spent up to now is 4.8 secs total energy = -22.85691393 Ry Harris-Foulkes estimate = -22.85691176 Ry estimated scf accuracy < 0.00000430 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -22.85691489 Ry Harris-Foulkes estimate = -22.85691491 Ry estimated scf accuracy < 0.00000011 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 1.3 total cpu time spent up to now is 5.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -12.1560 -12.1560 -0.9995 -0.9995 -0.3277 -0.3277 0.1154 0.1154 0.1154 0.1154 0.5605 0.5605 8.3836 8.3836 8.3836 8.3836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1940 PWs) bands (ev): -12.0738 -12.0738 -1.9657 -1.9657 -0.2621 -0.2621 0.0509 0.0509 0.1676 0.1676 1.0435 1.0435 8.6185 8.6186 8.6225 9.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1934 PWs) bands (ev): -11.8759 -11.8759 -3.0948 -3.0948 -0.4319 -0.4319 -0.3612 -0.3612 -0.0844 -0.0844 2.2392 2.2392 8.7577 8.7611 8.7619 9.4625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0722 0.0722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1937 PWs) bands (ev): -11.7012 -11.7012 -3.7916 -3.7916 -0.7837 -0.7837 -0.4667 -0.4667 -0.1846 -0.1846 2.9889 2.9889 8.5199 8.5201 8.5204 9.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1940 PWs) bands (ev): -12.0738 -12.0738 -1.9657 -1.9657 -0.2621 -0.2621 0.0509 0.0509 0.1676 0.1676 1.0435 1.0435 8.6185 8.6185 8.6225 8.6225 occupation numbers 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 0.1650 0.1166 ( 1953 PWs) bands (ev): -12.0464 -12.0464 -2.1190 -2.1190 -0.3733 -0.3733 -0.0785 -0.0785 0.2383 0.2383 1.2152 1.2152 8.8622 8.8622 8.8798 8.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0482 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1948 PWs) bands (ev): -11.8861 -11.8861 -2.9153 -2.9153 -0.9737 -0.9737 -0.3811 -0.3811 0.5023 0.5023 1.9954 1.9954 8.0173 8.0173 9.2506 9.2506 occupation numbers 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 0.1650 0.4666 ( 1939 PWs) bands (ev): -11.6995 -11.6995 -3.5756 -3.5756 -1.6634 -1.6634 -0.4714 -0.4714 0.7104 0.7104 2.6429 2.6429 7.7029 7.7029 9.1063 9.1063 occupation numbers 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 0.1650-0.5832 ( 1948 PWs) bands (ev): -11.6380 -11.6380 -3.7460 -3.7460 -1.9384 -1.9384 -0.4211 -0.4211 0.7900 0.7900 2.7777 2.7777 7.9134 7.9134 8.9366 8.9366 occupation numbers 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 0.1650-0.4082 ( 1941 PWs) bands (ev): -11.7581 -11.7581 -3.3372 -3.3372 -1.7370 -1.7370 -0.2699 -0.2699 0.8736 0.8736 2.2822 2.2822 8.1032 8.1032 9.1120 9.1120 occupation numbers 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 0.1650-0.2333 ( 1945 PWs) bands (ev): -11.9523 -11.9523 -2.6110 -2.6110 -1.0253 -1.0253 -0.1200 -0.1200 0.7736 0.7736 1.4761 1.4761 8.5553 8.5553 9.0125 9.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5165 0.5165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1934 PWs) bands (ev): -11.8759 -11.8759 -3.0948 -3.0948 -0.4319 -0.4319 -0.3612 -0.3612 -0.0844 -0.0844 2.2392 2.2392 8.7577 8.7577 8.7619 8.7619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0722 0.0722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1948 PWs) bands (ev): -11.8861 -11.8861 -2.9153 -2.9153 -0.9737 -0.9737 -0.3811 -0.3811 0.5023 0.5023 1.9954 1.9954 8.0173 8.0173 9.2506 9.2506 occupation numbers 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 0.3299 0.2333 ( 1960 PWs) bands (ev): -11.7814 -11.7814 -3.2939 -3.2939 -0.7307 -0.7307 -0.4658 -0.4658 -0.3530 -0.3530 2.6767 2.6767 6.8480 6.8480 10.1361 10.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1938 PWs) bands (ev): -11.6321 -11.6321 -3.6596 -3.6596 -1.7201 -1.7201 -0.7084 -0.7084 0.4187 0.4187 3.0669 3.0669 6.3642 6.3642 10.4731 10.4731 occupation numbers 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 0.3299-0.6415 ( 1941 PWs) bands (ev): -11.5535 -11.5535 -3.5887 -3.5887 -2.6610 -2.6610 -0.6526 -0.6526 1.1956 1.1956 2.8464 2.8464 6.8483 6.8483 10.2074 10.2074 occupation numbers 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 0.3299-0.4666 ( 1939 PWs) bands (ev): -11.6130 -11.6130 -3.2815 -3.2815 -2.8484 -2.8484 -0.4622 -0.4622 1.7739 1.7739 2.1047 2.1047 7.5735 7.5735 9.9352 9.9352 occupation numbers 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 0.3299-0.2916 ( 1941 PWs) bands (ev): -11.7581 -11.7581 -3.3372 -3.3372 -1.7370 -1.7370 -0.2699 -0.2699 0.8736 0.8736 2.2822 2.2822 8.1032 8.1032 9.1120 9.1120 occupation numbers 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 0.4949-0.1750 ( 1937 PWs) bands (ev): -11.7012 -11.7012 -3.7916 -3.7916 -0.7837 -0.7837 -0.4667 -0.4667 -0.1846 -0.1846 2.9889 2.9889 8.5199 8.5203 8.5204 9.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1939 PWs) bands (ev): -11.6995 -11.6995 -3.5756 -3.5756 -1.6634 -1.6634 -0.4714 -0.4714 0.7104 0.7104 2.6429 2.6429 7.7029 7.7029 9.1063 9.1063 occupation numbers 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 0.4949 0.1750 ( 1938 PWs) bands (ev): -11.6321 -11.6321 -3.6596 -3.6596 -1.7201 -1.7201 -0.7084 -0.7084 0.4187 0.4187 3.0669 3.0669 6.3642 6.3642 10.4731 10.4731 occupation numbers 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 0.4949 0.3499 ( 1948 PWs) bands (ev): -11.5462 -11.5462 -3.9814 -3.9814 -0.9903 -0.9903 -0.7423 -0.7423 -0.7396 -0.7396 3.6838 3.6838 5.5479 5.5479 11.8626 11.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1948 PWs) bands (ev): -11.5105 -11.5105 -3.9347 -3.9347 -1.9983 -1.9983 -0.8417 -0.8417 0.3196 0.3196 3.5686 3.5686 5.7557 5.7557 11.6463 11.6463 occupation numbers 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 0.4949-0.5249 ( 1941 PWs) bands (ev): -11.5535 -11.5535 -3.5887 -3.5887 -2.6610 -2.6610 -0.6526 -0.6526 1.1956 1.1956 2.8464 2.8464 6.8483 6.8483 10.2074 10.2075 occupation numbers 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 0.4949-0.3499 ( 1948 PWs) bands (ev): -11.6380 -11.6380 -3.7460 -3.7460 -1.9384 -1.9384 -0.4211 -0.4211 0.7900 0.7900 2.7777 2.7777 7.9134 7.9134 8.9366 8.9366 occupation numbers 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 = 0.1429 0.2474-0.1750 ( 1948 PWs) bands (ev): -11.8861 -11.8861 -2.9153 -2.9153 -0.9737 -0.9737 -0.3811 -0.3811 0.5023 0.5023 1.9954 1.9954 8.0173 8.0173 9.2506 9.2506 occupation numbers 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 = 0.1429 0.2474-0.0000 ( 1945 PWs) bands (ev): -11.9523 -11.9523 -2.6110 -2.6110 -1.0253 -1.0253 -0.1200 -0.1200 0.7736 0.7736 1.4761 1.4761 8.5553 8.5553 9.0125 9.0125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5165 0.5165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1937 PWs) bands (ev): -11.7294 -11.7294 -3.3250 -3.3250 -1.8507 -1.8507 -0.4996 -0.4996 0.9845 0.9845 2.3631 2.3631 7.2890 7.2890 9.8146 9.8149 occupation numbers 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 = 0.1429 0.2474-0.6999 ( 1945 PWs) bands (ev): -11.5946 -11.5946 -3.5197 -3.5197 -2.5567 -2.5567 -0.6560 -0.6560 1.5184 1.5184 2.4658 2.4658 7.2902 7.2902 9.4393 9.4393 occupation numbers 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 = 0.1429 0.4124-0.2333 ( 1939 PWs) bands (ev): -11.6995 -11.6995 -3.5756 -3.5756 -1.6634 -1.6634 -0.4714 -0.4714 0.7104 0.7104 2.6429 2.6429 7.7029 7.7029 9.1063 9.1063 occupation numbers 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 = 0.1429 0.4124-0.0583 ( 1941 PWs) bands (ev): -11.7581 -11.7581 -3.3372 -3.3372 -1.7370 -1.7370 -0.2699 -0.2699 0.8736 0.8736 2.2822 2.2822 8.1032 8.1032 9.1120 9.1120 occupation numbers 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 = 0.1429 0.4124 0.1166 ( 1937 PWs) bands (ev): -11.7294 -11.7294 -3.3250 -3.3250 -1.8507 -1.8507 -0.4996 -0.4996 0.9845 0.9845 2.3631 2.3631 7.2890 7.2890 9.8146 9.8149 occupation numbers 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 = 0.1429 0.4124 0.2916 ( 1938 PWs) bands (ev): -11.6321 -11.6321 -3.6596 -3.6596 -1.7201 -1.7201 -0.7084 -0.7084 0.4187 0.4187 3.0669 3.0669 6.3642 6.3642 10.4731 10.4731 occupation numbers 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 = 0.1429 0.4124-0.7582 ( 1938 PWs) bands (ev): -11.5373 -11.5373 -3.7418 -3.7418 -2.3126 -2.3126 -0.9242 -0.9242 0.9522 0.9522 3.1587 3.1587 6.2367 6.2367 10.2019 10.2019 occupation numbers 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 = 0.1429 0.4124-0.5832 ( 1929 PWs) bands (ev): -11.5206 -11.5206 -3.3903 -3.3903 -3.0295 -3.0295 -0.9127 -0.9127 1.7784 1.7784 2.5907 2.5907 6.8858 6.8858 9.2807 9.2807 occupation numbers 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 = 0.1429 0.4124-0.4082 ( 1945 PWs) bands (ev): -11.5946 -11.5946 -3.5197 -3.5197 -2.5567 -2.5567 -0.6560 -0.6560 1.5184 1.5184 2.4658 2.4658 7.2902 7.2902 9.4393 9.4394 occupation numbers 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 = 0.1429-0.5774 0.1166 ( 1948 PWs) bands (ev): -11.6380 -11.6380 -3.7460 -3.7460 -1.9384 -1.9384 -0.4211 -0.4211 0.7900 0.7900 2.7777 2.7777 7.9134 7.9134 8.9366 8.9366 occupation numbers 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 = 0.1429-0.5774 0.4666 ( 1945 PWs) bands (ev): -11.5946 -11.5946 -3.5197 -3.5197 -2.5567 -2.5567 -0.6560 -0.6560 1.5184 1.5184 2.4658 2.4658 7.2902 7.2902 9.4393 9.4393 occupation numbers 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 = 0.1429-0.5774 0.6415 ( 1938 PWs) bands (ev): -11.5373 -11.5373 -3.7418 -3.7418 -2.3126 -2.3126 -0.9242 -0.9242 0.9522 0.9522 3.1587 3.1587 6.2367 6.2367 10.2019 10.2019 occupation numbers 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 = 0.1429-0.5774-0.4082 ( 1948 PWs) bands (ev): -11.5105 -11.5105 -3.9347 -3.9347 -1.9983 -1.9983 -0.8417 -0.8417 0.3196 0.3196 3.5686 3.5686 5.7557 5.7557 11.6463 11.6463 occupation numbers 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 = 0.2857-0.6598 0.0583 ( 1941 PWs) bands (ev): -11.5535 -11.5535 -3.5887 -3.5887 -2.6610 -2.6610 -0.6526 -0.6526 1.1956 1.1956 2.8464 2.8464 6.8483 6.8483 10.2074 10.2075 occupation numbers 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 = 0.2857-0.6598 0.2333 ( 1945 PWs) bands (ev): -11.5946 -11.5946 -3.5197 -3.5197 -2.5567 -2.5567 -0.6560 -0.6560 1.5184 1.5184 2.4658 2.4658 7.2902 7.2902 9.4393 9.4394 occupation numbers 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 = 0.2857-0.6598 0.4082 ( 1939 PWs) bands (ev): -11.6130 -11.6130 -3.2815 -3.2815 -2.8484 -2.8484 -0.4622 -0.4622 1.7739 1.7739 2.1047 2.1047 7.5735 7.5735 9.9352 9.9353 occupation numbers 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 = 0.2857-0.6598-0.2916 ( 1929 PWs) bands (ev): -11.5206 -11.5206 -3.3903 -3.3903 -3.0295 -3.0295 -0.9127 -0.9127 1.7784 1.7784 2.5907 2.5907 6.8858 6.8858 9.2807 9.2807 occupation numbers 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 the Fermi energy is -0.1191 ev ! total energy = -22.85691490 Ry Harris-Foulkes estimate = -22.85691490 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.03005501 Ry hartree contribution = 2.64060697 Ry xc contribution = -7.28049610 Ry ewald contribution = -17.18690121 Ry smearing contrib. (-TS) = -0.00006955 Ry convergence has been achieved in 6 iterations Writing output data file H2Se.save init_run : 0.29s CPU 0.33s WALL ( 1 calls) electrons : 4.90s CPU 5.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.19s CPU 0.21s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 4.32s CPU 4.53s WALL ( 7 calls) sum_band : 0.54s CPU 0.55s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 660 calls) cegterg : 4.26s CPU 4.40s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.02s WALL ( 308 calls) addusdens : 0.00s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 2.38s CPU 2.44s WALL ( 1292 calls) s_psi : 0.02s CPU 0.02s WALL ( 1292 calls) g_psi : 0.01s CPU 0.01s WALL ( 940 calls) cdiaghg : 1.70s CPU 1.77s WALL ( 1204 calls) cegterg:over : 0.08s CPU 0.09s WALL ( 940 calls) cegterg:upda : 0.08s CPU 0.08s WALL ( 940 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 308 calls) cdiaghg:chol : 0.06s CPU 0.11s WALL ( 1204 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1204 calls) cdiaghg:para : 0.13s CPU 0.13s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 2.30s CPU 2.36s WALL ( 1292 calls) h_psi:vnl : 0.08s CPU 0.08s WALL ( 1292 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 1292 calls) General routines calbec : 0.06s CPU 0.07s WALL ( 1600 calls) fft : 0.02s CPU 0.03s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 2.59s CPU 2.63s WALL ( 61076 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 1.29s CPU 1.35s WALL ( 61343 calls) PWSCF : 6.15s CPU 7.28s WALL This run was terminated on: 19: 9:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=