Program PWSCF v.5.4.0 starts on 12Feb2017 at 9:59:46 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 12 10 3 274 186 33 Max 13 11 4 283 200 38 Sum 451 361 109 9975 6929 1229 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.4758 a.u. unit-cell volume = 463.6198 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 23.0000 Ry charge density cutoff = 118.0000 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)= 7.475756 celldm(2)= 1.000000 celldm(3)= 1.281345 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 1.281345 ) 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 0.780430 ) PseudoPot. # 1 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 Se 6.00 78.96000 Se( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) 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 ) ( 0.4271149 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4271149 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4271149 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) 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 ) ( -0.4271149 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1560860), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3121720), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1560860), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3121720), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1560860), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3121720), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1560860), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3121720), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1560860), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3121720), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1560860), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3121720), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1560860), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3121720), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1560860), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3121720), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1560860), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3121720), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1560860), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3121720), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1560860), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3121720), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1560860), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3121720), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 9975 G-vectors FFT dimensions: ( 25, 25, 36) Smooth grid: 6929 G-vectors FFT dimensions: ( 24, 24, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 26) NL pseudopotentials 0.02 Mb ( 24, 42) Each V/rho on FFT grid 0.01 Mb ( 625) Each G-vector array 0.00 Mb ( 276) G-vector shells 0.00 Mb ( 135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 48, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.03 Mb ( 42, 2, 26) Arrays for rho mixing 0.08 Mb ( 625, 8) Initial potential from superposition of free atoms starting charge 17.99978, renormalised to 18.00000 Starting wfc are 24 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 3.5 Mb Self-consistent Calculation iteration # 1 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.4 total cpu time spent up to now is 3.4 secs total energy = -62.44801341 Ry Harris-Foulkes estimate = -62.45294783 Ry estimated scf accuracy < 0.02120494 Ry iteration # 2 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4.1 secs total energy = -62.44920021 Ry Harris-Foulkes estimate = -62.44943499 Ry estimated scf accuracy < 0.00132621 Ry iteration # 3 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-06, avg # of iterations = 3.0 total cpu time spent up to now is 5.2 secs total energy = -62.44933265 Ry Harris-Foulkes estimate = -62.44936372 Ry estimated scf accuracy < 0.00008973 Ry iteration # 4 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 2.1 total cpu time spent up to now is 6.2 secs total energy = -62.44934751 Ry Harris-Foulkes estimate = -62.44934725 Ry estimated scf accuracy < 0.00000114 Ry iteration # 5 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7.2 secs total energy = -62.44934776 Ry Harris-Foulkes estimate = -62.44934775 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 23.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 855 PWs) bands (ev): -9.5207 -9.5207 -5.1634 -5.1634 -5.1622 -5.1622 3.0991 3.0991 3.3812 3.3812 3.5323 3.5323 4.9532 4.9532 4.9730 4.9730 6.3959 6.3959 8.4119 8.4119 8.6337 8.6337 9.2110 9.2110 13.2943 13.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1561 ( 861 PWs) bands (ev): -9.3302 -9.3292 -6.6157 -6.6133 -3.6631 -3.6614 2.7344 2.7956 3.2581 3.2619 3.7626 3.9190 4.9877 4.9994 5.1660 5.1683 6.2314 6.2667 8.1473 8.1605 8.2874 8.3755 8.7901 8.8001 13.1466 13.1697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3122 ( 866 PWs) bands (ev): -8.7641 -8.7623 -7.8444 -7.8420 -2.5229 -2.5201 2.0780 2.1074 3.5213 3.6057 3.7827 3.9279 5.3090 5.3305 5.4069 5.4214 5.8070 5.8611 7.8793 7.8961 7.9057 8.0623 8.1523 8.2160 12.5116 12.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 878 PWs) bands (ev): -9.3704 -9.3703 -5.2239 -5.2208 -5.1174 -5.1154 2.1261 2.1949 2.8101 2.9209 3.2395 3.4027 5.1695 5.2560 5.6422 5.6725 6.2627 6.2797 8.3043 8.3722 8.4854 8.5571 9.1704 9.2214 12.9959 13.0197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1561 ( 863 PWs) bands (ev): -9.1840 -9.1829 -6.5372 -6.5346 -3.8262 -3.8237 2.1521 2.2167 2.9176 2.9509 3.4747 3.6031 5.0018 5.0864 5.1239 5.1873 5.8361 5.9243 8.4525 8.5174 8.7971 8.8976 9.1640 9.2081 13.1032 13.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3122 ( 860 PWs) bands (ev): -8.6302 -8.6281 -7.7264 -7.7237 -2.8541 -2.8511 1.8877 1.9292 3.1624 3.2610 3.5698 3.6699 4.7155 4.8347 5.0500 5.0733 5.6380 5.7122 8.2928 8.3492 8.7164 8.7450 9.0510 9.0774 12.9002 12.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 866 PWs) bands (ev): -8.9702 -8.9698 -5.4756 -5.4718 -5.0056 -5.0031 1.2299 1.2681 2.1004 2.1953 2.8399 2.9700 4.6892 4.7644 5.4547 5.5840 5.9983 6.0686 8.4667 8.5193 8.7340 8.7498 10.0379 10.0485 11.9606 11.9823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1561 ( 867 PWs) bands (ev): -8.7995 -8.7979 -6.3527 -6.3496 -4.3085 -4.3044 1.5479 1.6168 2.1970 2.2460 3.2343 3.3304 3.7622 3.8743 5.0440 5.1840 5.7687 5.8774 8.6100 8.6786 9.3878 9.5415 10.5171 10.5280 12.8374 12.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3122 ( 860 PWs) bands (ev): -8.2900 -8.2873 -7.4145 -7.4111 -3.6446 -3.6411 1.2503 1.2908 2.5117 2.6137 2.9632 3.0396 4.4500 4.6482 4.7122 4.7194 5.5048 5.6268 8.8398 8.8926 9.5921 9.6198 10.2485 10.2628 13.2042 13.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 876 PWs) bands (ev): -8.5390 -8.5387 -5.8520 -5.8504 -4.9071 -4.9060 1.0117 1.0347 1.6937 1.7589 2.7232 2.8405 3.3973 3.4656 5.3864 5.4214 5.9360 5.9681 8.4767 8.5116 8.7366 8.7510 11.2867 11.2954 11.3815 11.3860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1561 ( 865 PWs) bands (ev): -8.3867 -8.3844 -6.2994 -6.2960 -4.6830 -4.6774 1.1942 1.2511 1.4121 1.4613 2.8478 2.9250 3.7550 3.8784 5.0611 5.1698 5.5688 5.6807 8.5215 8.5633 9.3721 9.5305 11.1453 11.1570 12.1758 12.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3122 ( 862 PWs) bands (ev): -7.9428 -7.9391 -7.1194 -7.1149 -4.3125 -4.3088 0.4247 0.4425 2.1036 2.1789 2.6695 2.7387 4.3773 4.5010 4.7613 4.8980 5.8887 5.9925 8.9392 8.9623 9.6634 9.7726 10.1212 10.2679 12.9313 12.9941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 863 PWs) bands (ev): -9.0932 -9.0929 -5.3456 -5.3402 -5.0810 -5.0770 1.5027 1.5709 1.9601 2.0128 3.3480 3.4318 4.9223 4.9955 5.5289 5.5528 5.7502 5.7849 8.7916 8.8101 8.8743 8.9041 9.4797 9.4913 12.6490 12.6511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1561 ( 867 PWs) bands (ev): -8.9130 -8.9115 -6.4346 -6.4316 -4.0858 -4.0821 1.5654 1.6183 2.0163 2.0616 3.3190 3.4046 4.4315 4.4819 5.3284 5.4119 6.3476 6.4102 8.3286 8.3630 9.0893 9.1336 9.6067 9.6304 12.5792 12.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3122 ( 865 PWs) bands (ev): -8.3820 -8.3794 -7.5282 -7.5248 -3.3662 -3.3628 1.4148 1.4656 2.3385 2.4229 3.0442 3.1159 4.4150 4.5096 5.5818 5.6119 5.8174 5.8690 8.2462 8.2787 9.3151 9.3273 9.7748 9.8076 12.9261 12.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 856 PWs) bands (ev): -8.6574 -8.6570 -5.6275 -5.6230 -5.0598 -5.0561 1.1296 1.1724 1.5598 1.6127 3.0206 3.1108 4.0584 4.1240 4.9078 4.9972 5.2750 5.3300 9.0703 9.0968 9.5037 9.5140 10.5963 10.6026 12.1233 12.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1561 ( 859 PWs) bands (ev): -8.4964 -8.4943 -6.2910 -6.2876 -4.5841 -4.5786 1.1506 1.2016 1.6278 1.6745 3.0436 3.1252 3.4965 3.6879 4.7926 4.8832 6.2247 6.2821 8.5393 8.5748 9.6043 9.6539 10.8900 10.9062 12.6351 12.6710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3122 ( 867 PWs) bands (ev): -8.0224 -8.0188 -7.2125 -7.2082 -4.0968 -4.0929 0.8187 0.8553 1.6908 1.7384 2.3674 2.4202 4.6019 4.7124 5.4857 5.5707 5.9673 6.0825 8.6613 8.6945 9.5827 9.6000 10.1723 10.1860 13.1598 13.1632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 870 PWs) bands (ev): -8.4053 -8.4051 -5.8392 -5.8374 -5.0484 -5.0467 1.1116 1.1320 1.5432 1.5624 3.0470 3.0495 3.1944 3.2118 4.8273 4.8575 5.1636 5.1755 9.0689 9.0843 9.6349 9.6432 11.4089 11.4116 11.8860 11.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1561 ( 868 PWs) bands (ev): -8.2503 -8.2476 -6.3225 -6.3187 -4.7326 -4.7262 0.8939 0.9269 1.2652 1.3260 2.7727 2.8429 3.7914 3.9601 4.6544 4.7726 6.0384 6.1186 8.6096 8.6520 9.8284 9.8731 10.7316 10.7470 12.3636 12.4091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3122 ( 860 PWs) bands (ev): -7.8115 -7.8070 -7.0793 -7.0739 -4.4107 -4.4068 0.3444 0.3630 1.4781 1.5238 2.1721 2.2172 4.6300 4.6997 5.6563 5.7328 6.5397 6.6411 8.4205 8.4505 9.3179 9.3917 10.0192 10.1124 12.9722 13.0139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 856 PWs) bands (ev): -8.3544 -8.3541 -5.6376 -5.6323 -5.3214 -5.3164 1.2596 1.3314 1.3654 1.4178 3.1930 3.2786 3.6224 3.6867 4.0587 4.0695 4.4389 4.4406 10.0322 10.0467 10.5118 10.5144 10.8698 10.8716 12.8668 12.8702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1561 ( 860 PWs) bands (ev): -8.1996 -8.1968 -6.2737 -6.2699 -4.8212 -4.8144 0.8132 0.8438 1.3533 1.4283 2.6386 2.7045 3.4402 3.5567 4.9351 5.0006 5.7385 5.8471 9.3389 9.4141 10.0151 10.0523 10.6651 10.6873 13.1855 13.2176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3122 ( 855 PWs) bands (ev): -7.7538 -7.7488 -7.0647 -7.0589 -4.4294 -4.4251 0.6105 0.6470 0.9987 1.0473 1.6067 1.6617 4.9762 5.0439 6.3057 6.4096 6.8061 6.9485 8.0181 8.0789 9.2888 9.3381 9.8193 9.8408 13.6792 13.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1561 ( 863 PWs) bands (ev): -9.1823 -9.1812 -6.5518 -6.5492 -3.7867 -3.7842 2.2653 2.3191 2.3628 2.4550 3.4695 3.5962 5.2544 5.3077 5.6878 5.8078 6.1060 6.1581 8.1759 8.1823 8.2690 8.3488 9.0462 9.0690 12.4804 12.4880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3122 ( 860 PWs) bands (ev): -8.6262 -8.6241 -7.7343 -7.7316 -2.8272 -2.8243 1.8223 1.8666 2.8969 2.9979 3.5473 3.6486 5.2354 5.2692 5.3374 5.3911 5.5204 5.6003 8.1298 8.2035 8.3508 8.4497 9.0818 9.0933 12.6311 12.6423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1561 ( 867 PWs) bands (ev): -8.7878 -8.7861 -6.4478 -6.4446 -4.1079 -4.1035 1.1573 1.1848 1.7001 1.7716 3.0061 3.1012 5.1190 5.2266 5.5077 5.6470 6.3427 6.4629 8.1766 8.2071 8.7955 8.8600 9.2563 9.2727 11.7711 11.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3122 ( 860 PWs) bands (ev): -8.2630 -8.2599 -7.4675 -7.4636 -3.5358 -3.5326 0.9648 0.9982 2.1511 2.2377 3.0774 3.1525 4.7730 4.8661 5.0260 5.0900 6.3834 6.3929 8.2952 8.3957 9.2388 9.2841 9.3542 9.5495 12.5591 12.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1561 ( 865 PWs) bands (ev): -8.3716 -8.3692 -6.4049 -6.4011 -4.5084 -4.5024 0.7718 0.8009 1.3552 1.4241 2.7315 2.8187 4.6097 4.7892 5.1890 5.3086 5.5518 5.7396 8.4670 8.4756 9.1792 9.2971 10.2944 10.3074 11.7523 11.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3122 ( 862 PWs) bands (ev): -7.9105 -7.9062 -7.1843 -7.1791 -4.2258 -4.2223 0.2629 0.2778 1.9714 2.0431 2.7340 2.8009 4.4307 4.5450 4.8443 4.9422 6.7796 6.8262 8.3074 8.3176 9.1943 9.3056 9.9598 10.1753 12.7758 12.8858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1561 ( 859 PWs) bands (ev): -8.4863 -8.4841 -6.3681 -6.3645 -4.4497 -4.4441 0.8491 0.8799 1.5327 1.5973 2.8814 2.9591 4.0071 4.0781 5.3698 5.4965 6.0752 6.2124 8.5271 8.5795 9.5455 9.5734 9.9003 9.9423 12.2965 12.3234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3122 ( 867 PWs) bands (ev): -7.9996 -7.9956 -7.2574 -7.2526 -4.0297 -4.0260 0.6112 0.6385 1.6969 1.7567 2.4294 2.4852 4.4259 4.4916 5.8454 5.8775 6.7347 6.7586 8.0785 8.1319 9.1232 9.1481 10.0295 10.1095 12.8150 12.8567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5381 ev ! total energy = -62.44934776 Ry Harris-Foulkes estimate = -62.44934776 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.03828306 Ry hartree contribution = 4.76278847 Ry xc contribution = -19.29581851 Ry ewald contribution = -55.95460079 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file Se.save init_run : 0.97s CPU 0.51s WALL ( 1 calls) electrons : 13.67s CPU 7.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.30s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 12.06s CPU 6.41s WALL ( 7 calls) sum_band : 1.51s CPU 0.81s WALL ( 7 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 7 calls) v_h : 0.06s CPU 0.03s WALL ( 7 calls) v_xc : 0.02s CPU 0.01s WALL ( 7 calls) newd : 0.17s CPU 0.08s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 480 calls) cegterg : 11.98s CPU 6.36s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.08s WALL ( 224 calls) addusdens : 0.01s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 6.48s CPU 3.50s WALL ( 816 calls) s_psi : 0.11s CPU 0.06s WALL ( 816 calls) g_psi : 0.00s CPU 0.00s WALL ( 560 calls) cdiaghg : 5.13s CPU 2.66s WALL ( 752 calls) cegterg:over : 0.26s CPU 0.13s WALL ( 560 calls) cegterg:upda : 0.19s CPU 0.09s WALL ( 560 calls) cegterg:last : 0.09s CPU 0.04s WALL ( 224 calls) cdiaghg:chol : 0.27s CPU 0.13s WALL ( 752 calls) cdiaghg:inve : 0.05s CPU 0.03s WALL ( 752 calls) cdiaghg:para : 0.34s CPU 0.18s WALL ( 1504 calls) Called by h_psi: h_psi:vloc : 6.10s CPU 3.30s WALL ( 816 calls) h_psi:vnl : 0.38s CPU 0.19s WALL ( 816 calls) add_vuspsi : 0.18s CPU 0.09s WALL ( 816 calls) General routines calbec : 0.25s CPU 0.13s WALL ( 1040 calls) fft : 0.20s CPU 0.10s WALL ( 211 calls) ffts : 0.12s CPU 0.06s WALL ( 56 calls) fftw : 7.01s CPU 3.81s WALL ( 70584 calls) interpolate : 0.15s CPU 0.08s WALL ( 56 calls) Parallel routines fft_scatter : 4.20s CPU 2.27s WALL ( 70851 calls) PWSCF : 15.85s CPU 9.49s WALL This run was terminated on: 9:59:56 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=