Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:48:47 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 101 27 3719 3719 521 Max 102 102 28 3722 3722 524 Sum 7333 7333 1969 267907 267907 37553 bravais-lattice index = 14 lattice parameter (alat) = 16.0872 a.u. unit-cell volume = 1897.4503 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 16.087237 celldm(2)= 1.000000 celldm(3)= 0.526254 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.526254 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.900223 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 3 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 Mo 14.00 95.94000 Mo( 1.00) Li 3.00 6.94100 Li( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( -0.2631270 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.2631270 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.2631270 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2631270 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.2631270 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.2631270 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3800446), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7600893), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3800446), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7600893), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3800446), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7600893), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 267907 G-vectors FFT dimensions: ( 108, 108, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.19 Mb ( 946, 152) NL pseudopotentials 2.28 Mb ( 473, 316) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3722) G-vector shells 0.01 Mb ( 1684) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.78 Mb ( 946, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.47 Mb ( 316, 2, 152) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 125.98495, renormalised to 126.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 87.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -987.11501534 Ry Harris-Foulkes estimate = -993.24203939 Ry estimated scf accuracy < 7.13614904 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-03, avg # of iterations = 5.0 total cpu time spent up to now is 46.5 secs total energy = -973.16734609 Ry Harris-Foulkes estimate = -1011.32909884 Ry estimated scf accuracy < 191.06940180 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-03, avg # of iterations = 4.9 total cpu time spent up to now is 69.9 secs total energy = -992.30874205 Ry Harris-Foulkes estimate = -992.43762574 Ry estimated scf accuracy < 0.39599835 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.1 secs total energy = -992.31545783 Ry Harris-Foulkes estimate = -992.34214225 Ry estimated scf accuracy < 0.14529728 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.4 total cpu time spent up to now is 95.3 secs total energy = -992.31514290 Ry Harris-Foulkes estimate = -992.32144362 Ry estimated scf accuracy < 0.03536834 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 4.9 total cpu time spent up to now is 110.8 secs total energy = -992.31887538 Ry Harris-Foulkes estimate = -992.31892381 Ry estimated scf accuracy < 0.00169945 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.35E-06, avg # of iterations = 7.2 total cpu time spent up to now is 130.2 secs total energy = -992.31919658 Ry Harris-Foulkes estimate = -992.31923029 Ry estimated scf accuracy < 0.00010054 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-08, avg # of iterations = 2.8 total cpu time spent up to now is 144.1 secs total energy = -992.31921533 Ry Harris-Foulkes estimate = -992.31921623 Ry estimated scf accuracy < 0.00000451 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 3.4 total cpu time spent up to now is 159.5 secs total energy = -992.31921681 Ry Harris-Foulkes estimate = -992.31921663 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.8 total cpu time spent up to now is 175.2 secs total energy = -992.31921689 Ry Harris-Foulkes estimate = -992.31921688 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 2.9 total cpu time spent up to now is 188.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33435 PWs) bands (ev): -50.6900 -50.6900 -50.3148 -50.3148 -50.2024 -50.2024 -50.2022 -50.2022 -50.0159 -50.0159 -50.0159 -50.0159 -36.4998 -36.4998 -36.4998 -36.4998 -26.6121 -26.6121 -26.5742 -26.5742 -26.5565 -26.5565 -26.5383 -26.5383 -26.3756 -26.3756 -25.5986 -25.5986 -24.5471 -24.5471 -24.4498 -24.4498 -24.2002 -24.2002 -24.1056 -24.1056 -24.0643 -24.0643 -23.6929 -23.6929 -23.5919 -23.5919 -23.5679 -23.5679 -23.0400 -23.0400 -22.9581 -22.9581 -22.9253 -22.9253 -22.8957 -22.8957 -3.9067 -3.9067 -3.0025 -3.0025 -2.9930 -2.9930 -2.9612 -2.9612 -2.8407 -2.8407 -2.8131 -2.8131 4.0397 4.0397 4.2105 4.2105 4.6192 4.6192 4.7078 4.7078 4.8051 4.8051 5.7484 5.7484 5.8390 5.8390 5.8559 5.8559 5.8767 5.8767 6.1856 6.1856 6.2577 6.2577 6.2835 6.2835 6.4463 6.4463 6.7727 6.7727 6.9400 6.9400 7.2625 7.2625 7.5255 7.5255 7.8229 7.8229 7.8370 7.8370 7.8744 7.8744 8.1703 8.1703 8.3498 8.3498 8.8839 8.8839 8.9162 8.9162 9.0019 9.0019 9.0089 9.0089 9.1472 9.1472 9.1878 9.1878 9.2306 9.2306 9.4001 9.4001 9.4387 9.4387 10.9581 10.9581 11.0073 11.0073 11.6727 11.6727 11.7434 11.7434 12.2675 12.2675 12.3271 12.3271 12.7179 12.7179 12.7338 12.7338 13.2091 13.2091 13.9818 13.9818 13.9923 13.9925 14.0007 14.0007 14.0311 14.0311 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3800 ( 33429 PWs) bands (ev): -50.6552 -50.6552 -50.3518 -50.3518 -50.1847 -50.1847 -50.1846 -50.1846 -50.0338 -50.0338 -50.0338 -50.0338 -36.4998 -36.4998 -36.4998 -36.4998 -26.6254 -26.6254 -26.5818 -26.5818 -26.5676 -26.5676 -26.4331 -26.4331 -26.4119 -26.4119 -25.6878 -25.6878 -24.5906 -24.5906 -24.3162 -24.3162 -24.2671 -24.2671 -24.1098 -24.1098 -23.9617 -23.9617 -23.6277 -23.6277 -23.6116 -23.6116 -23.5438 -23.5438 -23.0859 -23.0859 -23.0257 -23.0257 -22.9541 -22.9541 -22.8832 -22.8832 -3.7724 -3.7724 -3.0770 -3.0770 -2.9329 -2.9329 -2.9069 -2.9069 -2.8214 -2.8214 -2.8005 -2.8005 4.3049 4.3049 4.5461 4.5461 4.7471 4.7471 4.8430 4.8430 4.8500 4.8500 4.8631 4.8631 5.0719 5.0719 5.4532 5.4532 5.8822 5.8822 5.8913 5.8913 6.1887 6.1887 6.4698 6.4698 6.5443 6.5443 6.7614 6.7614 6.8777 6.8777 7.0089 7.0089 7.5797 7.5797 7.7809 7.7809 7.9388 7.9388 7.9439 7.9439 8.1493 8.1493 8.6594 8.6594 8.7026 8.7026 8.8960 8.8960 8.9521 8.9521 8.9731 8.9731 9.0809 9.0809 9.2000 9.2000 9.2267 9.2267 9.3155 9.3155 9.4290 9.4290 11.5515 11.5515 11.5794 11.5794 11.6485 11.6485 11.8690 11.8690 11.9411 11.9411 12.0340 12.0340 12.0789 12.0789 12.7889 12.7889 13.4277 13.4277 13.4569 13.4569 13.6629 13.6629 13.7173 13.7173 13.9570 13.9571 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7601 ( 33460 PWs) bands (ev): -50.5632 -50.5632 -50.4473 -50.4473 -50.1383 -50.1383 -50.1382 -50.1382 -50.0807 -50.0807 -50.0806 -50.0806 -36.4998 -36.4998 -36.4998 -36.4998 -26.6228 -26.6228 -26.6022 -26.6022 -26.5594 -26.5594 -26.4951 -26.4951 -26.1946 -26.1946 -25.9155 -25.9155 -24.5466 -24.5466 -24.4265 -24.4265 -24.1311 -24.1311 -23.9842 -23.9842 -23.9119 -23.9119 -23.7295 -23.7295 -23.4933 -23.4933 -23.3727 -23.3727 -23.2925 -23.2925 -23.1756 -23.1756 -22.9270 -22.9270 -22.8897 -22.8897 -3.4916 -3.4916 -3.2486 -3.2486 -2.8253 -2.8253 -2.8134 -2.8134 -2.7887 -2.7887 -2.7837 -2.7837 4.3443 4.3443 4.3657 4.3657 4.4671 4.4671 4.5511 4.5511 4.6521 4.6521 4.7016 4.7016 5.3432 5.3432 5.6740 5.6740 5.7409 5.7409 5.8584 5.8584 6.2428 6.2428 6.2970 6.2970 6.3926 6.3926 6.8899 6.8899 7.0745 7.0745 7.2757 7.2758 7.4341 7.4341 7.5534 7.5534 7.8163 7.8163 7.8553 7.8553 8.0616 8.0616 8.2579 8.2579 8.2786 8.2786 8.4905 8.4905 8.5842 8.5842 8.5962 8.5962 8.7668 8.7668 8.8563 8.8563 9.0576 9.0576 9.1789 9.1789 10.4075 10.4075 11.5085 11.5085 11.9277 11.9277 12.0040 12.0040 12.0230 12.0230 12.1428 12.1428 12.4786 12.4786 12.4980 12.4980 12.9302 12.9302 12.9613 12.9613 13.4352 13.4352 13.5026 13.5026 13.7175 13.8457 13.8463 13.8943 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 33531 PWs) bands (ev): -50.6900 -50.6900 -50.3149 -50.3149 -50.2024 -50.2024 -50.2023 -50.2023 -50.0159 -50.0159 -50.0159 -50.0159 -36.4998 -36.4998 -36.4998 -36.4998 -26.6122 -26.6122 -26.5742 -26.5742 -26.5565 -26.5565 -26.5383 -26.5383 -26.3756 -26.3756 -25.5986 -25.5986 -24.5471 -24.5471 -24.4498 -24.4498 -24.2002 -24.2002 -24.1056 -24.1056 -24.0643 -24.0643 -23.6929 -23.6929 -23.5919 -23.5919 -23.5679 -23.5679 -23.0400 -23.0400 -22.9581 -22.9581 -22.9253 -22.9253 -22.8957 -22.8957 -3.8090 -3.8090 -3.1825 -3.1825 -3.1447 -3.1447 -2.9836 -2.9836 -2.7599 -2.7599 -2.6455 -2.6455 4.2458 4.2458 4.2804 4.2804 4.6104 4.6104 4.7350 4.7350 5.0046 5.0046 5.4783 5.4783 5.5488 5.5488 5.8728 5.8728 5.9442 5.9442 6.0271 6.0271 6.1094 6.1094 6.1932 6.1932 6.4331 6.4331 6.7663 6.7663 7.1682 7.1682 7.1997 7.1997 7.6956 7.6956 7.7280 7.7280 7.8253 7.8253 7.8860 7.8860 8.1392 8.1392 8.3990 8.3990 8.6076 8.6076 8.7795 8.7795 9.0527 9.0527 9.1174 9.1174 9.1420 9.1420 9.2265 9.2265 9.3949 9.3949 9.4975 9.4975 9.6282 9.6282 10.8499 10.8499 10.9981 10.9981 11.7423 11.7423 11.9635 11.9635 12.2089 12.2089 12.3915 12.3915 12.5755 12.5755 13.1252 13.1252 13.2439 13.2439 13.6219 13.6219 13.7723 13.7723 13.8012 13.8012 13.9454 13.9454 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3800 ( 33496 PWs) bands (ev): -50.6552 -50.6552 -50.3518 -50.3518 -50.1847 -50.1847 -50.1846 -50.1846 -50.0338 -50.0338 -50.0338 -50.0338 -36.4998 -36.4998 -36.4998 -36.4998 -26.6254 -26.6254 -26.5818 -26.5818 -26.5676 -26.5676 -26.4331 -26.4331 -26.4119 -26.4119 -25.6878 -25.6878 -24.5906 -24.5906 -24.3162 -24.3162 -24.2671 -24.2671 -24.1098 -24.1098 -23.9617 -23.9617 -23.6277 -23.6277 -23.6116 -23.6116 -23.5438 -23.5438 -23.0859 -23.0859 -23.0257 -23.0257 -22.9541 -22.9541 -22.8832 -22.8832 -3.6835 -3.6835 -3.1547 -3.1547 -3.0955 -3.0955 -2.9591 -2.9591 -2.7588 -2.7588 -2.6712 -2.6712 4.4494 4.4494 4.5021 4.5021 4.8268 4.8268 4.8668 4.8668 4.9604 4.9604 5.0165 5.0165 5.2393 5.2393 5.4045 5.4045 5.6659 5.6659 5.8229 5.8229 5.9330 5.9330 6.0784 6.0784 6.5392 6.5392 6.7178 6.7178 6.9371 6.9371 7.3228 7.3228 7.5634 7.5634 7.7970 7.7970 7.8547 7.8547 7.8984 7.8984 8.1625 8.1625 8.5534 8.5534 8.6340 8.6340 8.6986 8.6986 8.7520 8.7520 8.9942 8.9942 9.1556 9.1556 9.2649 9.2649 9.3784 9.3784 9.4928 9.4928 9.5625 9.5625 11.4912 11.4912 11.5767 11.5767 11.6174 11.6174 11.7295 11.7295 11.9712 11.9712 12.1143 12.1143 12.2651 12.2651 13.0360 13.0360 13.3461 13.3461 13.4528 13.4528 13.6877 13.6877 13.8593 13.8593 13.9365 13.9366 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7601 ( 33500 PWs) bands (ev): -50.5632 -50.5632 -50.4473 -50.4473 -50.1383 -50.1383 -50.1382 -50.1382 -50.0807 -50.0807 -50.0806 -50.0806 -36.4998 -36.4998 -36.4998 -36.4998 -26.6228 -26.6228 -26.6022 -26.6022 -26.5594 -26.5594 -26.4950 -26.4950 -26.1946 -26.1946 -25.9155 -25.9155 -24.5466 -24.5466 -24.4264 -24.4264 -24.1311 -24.1311 -23.9842 -23.9842 -23.9119 -23.9119 -23.7295 -23.7295 -23.4933 -23.4933 -23.3727 -23.3727 -23.2925 -23.2925 -23.1756 -23.1756 -22.9270 -22.9270 -22.8898 -22.8898 -3.4340 -3.4340 -3.2473 -3.2473 -2.9133 -2.9133 -2.8490 -2.8490 -2.7798 -2.7798 -2.7476 -2.7476 4.3427 4.3427 4.4460 4.4460 4.5507 4.5507 4.6116 4.6116 4.7507 4.7507 4.8670 4.8670 5.3142 5.3142 5.5717 5.5717 5.6678 5.6678 5.8885 5.8885 6.1312 6.1312 6.2554 6.2554 6.4009 6.4009 6.6634 6.6634 7.1893 7.1893 7.2245 7.2245 7.3641 7.3641 7.4936 7.4936 7.6269 7.6269 7.7953 7.7953 7.8405 7.8405 8.2724 8.2724 8.3968 8.3968 8.4810 8.4810 8.5897 8.5897 8.6355 8.6355 8.8130 8.8130 8.9336 8.9336 9.0031 9.0031 9.1514 9.1514 10.4648 10.4648 11.7151 11.7151 12.0035 12.0035 12.0744 12.0744 12.1344 12.1344 12.4820 12.4820 12.5013 12.5013 12.7308 12.7308 12.8828 12.8828 13.0982 13.0982 13.1740 13.1740 13.4018 13.4018 13.6713 13.6713 13.8902 13.8902 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 33492 PWs) bands (ev): -50.6900 -50.6900 -50.3148 -50.3148 -50.2024 -50.2024 -50.2023 -50.2023 -50.0159 -50.0159 -50.0159 -50.0159 -36.4998 -36.4998 -36.4998 -36.4998 -26.6122 -26.6122 -26.5742 -26.5742 -26.5565 -26.5565 -26.5383 -26.5383 -26.3756 -26.3756 -25.5986 -25.5986 -24.5471 -24.5471 -24.4498 -24.4498 -24.2002 -24.2002 -24.1056 -24.1056 -24.0643 -24.0643 -23.6929 -23.6929 -23.5919 -23.5919 -23.5679 -23.5679 -23.0400 -23.0400 -22.9581 -22.9581 -22.9253 -22.9253 -22.8957 -22.8957 -3.7459 -3.7459 -3.2134 -3.2134 -3.1845 -3.1845 -3.0986 -3.0986 -2.6559 -2.6559 -2.6300 -2.6300 4.2653 4.2653 4.3645 4.3645 4.7116 4.7116 4.7818 4.7818 4.9357 4.9357 5.4421 5.4421 5.5021 5.5021 5.8927 5.8927 5.8989 5.8989 5.9864 5.9864 6.0918 6.0918 6.1036 6.1036 6.4440 6.4440 6.8485 6.8485 6.9763 6.9763 7.1366 7.1366 7.7461 7.7461 7.7598 7.7598 7.8358 7.8358 7.8988 7.8988 8.1397 8.1397 8.4579 8.4579 8.5378 8.5378 8.5865 8.5865 9.1203 9.1203 9.1380 9.1380 9.2238 9.2238 9.2603 9.2603 9.4664 9.4664 9.5937 9.5937 9.6476 9.6476 10.8794 10.8794 10.8979 10.8979 11.9311 11.9311 11.9943 11.9943 12.4038 12.4038 12.5110 12.5110 12.5398 12.5398 13.2051 13.2051 13.2632 13.2632 13.2747 13.2747 13.4887 13.4887 13.5230 13.5230 13.7361 13.7361 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3800 ( 33477 PWs) bands (ev): -50.6552 -50.6552 -50.3517 -50.3517 -50.1847 -50.1847 -50.1846 -50.1846 -50.0338 -50.0338 -50.0338 -50.0338 -36.4998 -36.4998 -36.4998 -36.4998 -26.6254 -26.6254 -26.5818 -26.5818 -26.5676 -26.5676 -26.4331 -26.4331 -26.4119 -26.4119 -25.6878 -25.6878 -24.5906 -24.5906 -24.3162 -24.3162 -24.2671 -24.2671 -24.1098 -24.1098 -23.9617 -23.9617 -23.6276 -23.6276 -23.6116 -23.6116 -23.5438 -23.5438 -23.0859 -23.0859 -23.0257 -23.0257 -22.9541 -22.9541 -22.8832 -22.8832 -3.6279 -3.6279 -3.1421 -3.1421 -3.1239 -3.1239 -3.1000 -3.1000 -2.6764 -2.6764 -2.6576 -2.6576 4.3548 4.3548 4.8160 4.8160 4.8290 4.8290 4.8795 4.8795 4.9794 4.9794 5.0251 5.0251 5.1920 5.1920 5.4394 5.4394 5.6641 5.6641 5.6793 5.6793 6.0440 6.0440 6.0649 6.0649 6.1661 6.1661 6.7712 6.7712 7.0761 7.0761 7.1686 7.1686 7.7119 7.7119 7.7544 7.7544 7.7912 7.7912 7.8760 7.8760 8.1633 8.1633 8.5138 8.5138 8.6052 8.6052 8.6917 8.6917 8.7383 8.7383 8.8283 8.8283 9.2298 9.2298 9.3503 9.3503 9.4726 9.4726 9.5250 9.5250 9.5846 9.5846 11.5048 11.5048 11.5277 11.5277 11.5446 11.5446 11.8423 11.8423 11.9148 11.9148 12.3146 12.3146 12.3594 12.3594 13.1856 13.1856 13.2082 13.2082 13.3764 13.3764 13.9007 13.9007 13.9099 13.9099 13.9868 13.9868 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7601 ( 33495 PWs) bands (ev): -50.5632 -50.5632 -50.4473 -50.4473 -50.1383 -50.1383 -50.1382 -50.1382 -50.0807 -50.0807 -50.0806 -50.0806 -36.4998 -36.4998 -36.4998 -36.4998 -26.6228 -26.6228 -26.6022 -26.6022 -26.5594 -26.5594 -26.4950 -26.4950 -26.1946 -26.1946 -25.9155 -25.9155 -24.5466 -24.5466 -24.4264 -24.4264 -24.1311 -24.1311 -23.9842 -23.9842 -23.9119 -23.9119 -23.7296 -23.7296 -23.4933 -23.4933 -23.3727 -23.3727 -23.2925 -23.2925 -23.1756 -23.1756 -22.9270 -22.9270 -22.8898 -22.8898 -3.4020 -3.4020 -3.2401 -3.2401 -2.9266 -2.9266 -2.9146 -2.9146 -2.7501 -2.7501 -2.7472 -2.7472 4.4325 4.4325 4.4518 4.4518 4.6168 4.6168 4.7030 4.7030 4.7195 4.7195 4.8723 4.8723 5.1908 5.1908 5.6168 5.6168 5.6952 5.6952 5.8091 5.8091 6.1316 6.1316 6.2116 6.2116 6.4801 6.4801 6.6637 6.6637 7.1768 7.1768 7.2820 7.2820 7.3153 7.3153 7.3607 7.3607 7.5306 7.5306 7.6521 7.6521 7.8208 7.8208 8.2719 8.2719 8.2790 8.2790 8.4914 8.4914 8.6101 8.6101 8.7107 8.7107 8.8430 8.8430 8.8707 8.8707 9.1244 9.1244 9.1649 9.1649 10.4845 10.4845 11.8708 11.8708 12.0551 12.0551 12.0899 12.0899 12.1551 12.1551 12.4892 12.4892 12.5022 12.5022 12.9005 12.9005 12.9178 12.9178 13.0793 13.0793 13.2759 13.2759 13.2984 13.2984 13.8526 13.8527 13.8686 13.8686 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 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 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 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 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6677 ev ! total energy = -992.31921689 Ry Harris-Foulkes estimate = -992.31921689 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1074.19081721 Ry hartree contribution = 579.23720774 Ry xc contribution = -165.26533028 Ry ewald contribution = -332.10027713 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 11 iterations Writing output data file LixMoSex3.save init_run : 5.49s CPU 5.65s WALL ( 1 calls) electrons : 177.79s CPU 181.32s WALL ( 1 calls) Called by init_run: wfcinit : 4.90s CPU 4.97s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 155.32s CPU 157.98s WALL ( 11 calls) sum_band : 20.96s CPU 21.40s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 1.30s CPU 1.72s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.31s WALL ( 207 calls) cegterg : 151.42s CPU 153.96s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.86s WALL ( 99 calls) addusdens : 0.58s CPU 0.89s WALL ( 11 calls) Called by *egterg: h_psi : 103.93s CPU 104.65s WALL ( 480 calls) s_psi : 5.48s CPU 5.52s WALL ( 480 calls) g_psi : 0.16s CPU 0.16s WALL ( 372 calls) cdiaghg : 27.40s CPU 27.45s WALL ( 471 calls) cegterg:over : 7.69s CPU 7.70s WALL ( 372 calls) cegterg:upda : 5.72s CPU 5.70s WALL ( 372 calls) cegterg:last : 2.00s CPU 2.01s WALL ( 99 calls) cdiaghg:chol : 1.09s CPU 1.13s WALL ( 471 calls) cdiaghg:inve : 0.98s CPU 0.94s WALL ( 471 calls) cdiaghg:para : 2.22s CPU 2.16s WALL ( 942 calls) Called by h_psi: h_psi:vloc : 91.94s CPU 92.64s WALL ( 480 calls) h_psi:vnl : 11.58s CPU 11.58s WALL ( 480 calls) add_vuspsi : 5.34s CPU 5.35s WALL ( 480 calls) General routines calbec : 8.54s CPU 8.50s WALL ( 579 calls) fft : 0.28s CPU 0.31s WALL ( 224 calls) fftw : 104.87s CPU 105.65s WALL ( 198828 calls) Parallel routines fft_scatter : 63.91s CPU 64.10s WALL ( 199052 calls) PWSCF : 3m13.47s CPU 3m19.12s WALL This run was terminated on: 5:52: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=