Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:27 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 82 53 14 2600 1357 198 Max 83 54 15 2603 1376 201 Sum 5923 3853 1069 187265 98439 14421 bravais-lattice index = 14 lattice parameter (alat) = 16.7241 a.u. unit-cell volume = 2059.8054 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 16.724075 celldm(2)= 1.000000 celldm(3)= 0.508475 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 0.508475 ) 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 1.966667 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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. # 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 In 13.00 114.81800 In( 1.00) Mo 14.00 95.94000 Mo( 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 ) ( -0.2542373 ) 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 ) ( -0.2542373 ) 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 ) ( -0.2542373 ) 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 ) ( 0.2542373 ) 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 ) ( 0.2542373 ) 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 ) ( 0.2542373 ) 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 0.3933333), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7866667), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3933333), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7866667), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3933333), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7866667), 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: 187265 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 98439 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 350, 176) NL pseudopotentials 0.95 Mb ( 175, 356) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2602) G-vector shells 0.01 Mb ( 1261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.76 Mb ( 350, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 1.91 Mb ( 356, 2, 176) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 145.98831, renormalised to 146.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 77.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 23.8 secs total energy = -1235.10866528 Ry Harris-Foulkes estimate = -1243.99968996 Ry estimated scf accuracy < 10.22097498 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-03, avg # of iterations = 5.0 total cpu time spent up to now is 41.6 secs total energy = -1222.53168421 Ry Harris-Foulkes estimate = -1275.83966199 Ry estimated scf accuracy < 254.21283335 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-03, avg # of iterations = 5.1 total cpu time spent up to now is 61.1 secs total energy = -1242.80548351 Ry Harris-Foulkes estimate = -1242.94615223 Ry estimated scf accuracy < 0.37158754 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 71.8 secs total energy = -1242.83965636 Ry Harris-Foulkes estimate = -1242.85107296 Ry estimated scf accuracy < 0.04285320 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 5.0 total cpu time spent up to now is 84.2 secs total energy = -1242.84332502 Ry Harris-Foulkes estimate = -1242.84430900 Ry estimated scf accuracy < 0.00437111 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 8.8 total cpu time spent up to now is 101.7 secs total energy = -1242.84405614 Ry Harris-Foulkes estimate = -1242.84417942 Ry estimated scf accuracy < 0.00056922 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 113.0 secs total energy = -1242.84415483 Ry Harris-Foulkes estimate = -1242.84415468 Ry estimated scf accuracy < 0.00000994 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 4.1 total cpu time spent up to now is 126.6 secs total energy = -1242.84415926 Ry Harris-Foulkes estimate = -1242.84415949 Ry estimated scf accuracy < 0.00000294 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 3.1 total cpu time spent up to now is 138.4 secs total energy = -1242.84415995 Ry Harris-Foulkes estimate = -1242.84416001 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.2 total cpu time spent up to now is 150.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12301 PWs) bands (ev): -49.8113 -49.8113 -49.4942 -49.4942 -49.4642 -49.4642 -49.4641 -49.4641 -49.3071 -49.3071 -49.3071 -49.3071 -25.7052 -25.7052 -25.6753 -25.6753 -25.6442 -25.6442 -25.6202 -25.6202 -25.4843 -25.4843 -24.8815 -24.8815 -23.5642 -23.5642 -23.4902 -23.4902 -23.3023 -23.3023 -23.2305 -23.2305 -23.2149 -23.2149 -22.9337 -22.9337 -22.8805 -22.8805 -22.7853 -22.7853 -22.3465 -22.3465 -22.3288 -22.3288 -22.2956 -22.2956 -22.2368 -22.2368 -3.9344 -3.9344 -3.9223 -3.9223 -3.8875 -3.8875 -3.8500 -3.8500 -3.2668 -3.2668 -3.2414 -3.2414 -3.2032 -3.2032 -3.0605 -3.0605 -2.9935 -2.9935 -2.9885 -2.9885 -2.7400 -2.7400 -2.0924 -2.0924 -2.0736 -2.0736 -2.0699 -2.0699 -2.0215 -2.0215 -1.9784 -1.9784 4.1385 4.1385 4.2395 4.2395 5.4763 5.4763 5.5379 5.5379 5.6183 5.6183 6.3697 6.3697 6.4234 6.4234 6.6437 6.6437 7.0218 7.0218 7.0361 7.0361 7.2333 7.2333 7.2401 7.2401 7.2460 7.2460 7.3227 7.3227 7.4817 7.4817 7.8403 7.8403 8.1658 8.1658 8.2263 8.2263 8.3053 8.3053 8.3279 8.3279 8.7479 8.7479 8.9015 8.9015 9.5658 9.5658 9.5819 9.5819 9.6778 9.6778 9.7877 9.7877 9.8031 9.8031 9.9603 9.9603 9.9911 9.9911 10.0860 10.0860 10.1120 10.1120 10.2008 10.2008 10.9251 10.9251 11.6456 11.6456 11.6750 11.6750 12.2506 12.2506 12.3299 12.3299 12.6646 12.6646 12.7118 12.7118 13.1598 13.1598 14.0528 14.0528 14.1321 14.1321 14.2560 14.2560 14.2765 14.2765 14.3327 14.3327 14.3615 14.3615 14.3881 14.3881 14.5392 14.5392 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0001 0.0001 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 0.3933 ( 12247 PWs) bands (ev): -49.7818 -49.7818 -49.5253 -49.5253 -49.4490 -49.4490 -49.4490 -49.4490 -49.3219 -49.3219 -49.3219 -49.3219 -25.7088 -25.7088 -25.6782 -25.6782 -25.6318 -25.6318 -25.5617 -25.5617 -25.5194 -25.5194 -24.9520 -24.9520 -23.5944 -23.5944 -23.4025 -23.4025 -23.3838 -23.3838 -23.2292 -23.2292 -23.1126 -23.1126 -22.8909 -22.8909 -22.8241 -22.8241 -22.8050 -22.8050 -22.3866 -22.3866 -22.3385 -22.3385 -22.3226 -22.3226 -22.2696 -22.2696 -3.9314 -3.9314 -3.9222 -3.9222 -3.8781 -3.8781 -3.8506 -3.8506 -3.2348 -3.2348 -3.2109 -3.2109 -3.2022 -3.2022 -3.0661 -3.0661 -2.9946 -2.9946 -2.9900 -2.9900 -2.6722 -2.6722 -2.1326 -2.1326 -2.0530 -2.0530 -2.0421 -2.0421 -1.9831 -1.9831 -1.9563 -1.9563 4.3445 4.3445 4.3611 4.3611 5.6389 5.6389 5.7183 5.7183 5.7996 5.7996 5.8329 5.8329 5.9822 5.9822 6.4592 6.4592 6.5967 6.5967 6.9149 6.9149 6.9238 6.9238 7.2646 7.2646 7.2740 7.2740 7.4349 7.4349 7.5625 7.5625 7.5706 7.5706 7.6019 7.6019 8.4086 8.4086 8.4395 8.4395 8.5047 8.5047 9.1005 9.1005 9.3852 9.3852 9.4529 9.4529 9.4858 9.4858 9.6397 9.6397 9.6583 9.6583 9.6693 9.6693 9.7143 9.7143 9.9159 9.9159 9.9294 9.9294 9.9733 9.9733 10.2039 10.2039 10.9726 10.9726 12.1541 12.1541 12.1737 12.1737 12.2550 12.2550 12.3478 12.3478 12.5422 12.5422 12.5922 12.5922 12.5969 12.5969 12.9218 12.9218 13.8114 13.8114 13.8134 13.8134 13.8691 13.8691 14.2373 14.2373 14.3432 14.3432 14.3632 14.3632 14.8086 14.8086 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7867 ( 12283 PWs) bands (ev): -49.7039 -49.7039 -49.6059 -49.6059 -49.4100 -49.4100 -49.4100 -49.4100 -49.3614 -49.3614 -49.3614 -49.3614 -25.6943 -25.6943 -25.6621 -25.6621 -25.6605 -25.6605 -25.5975 -25.5975 -25.3672 -25.3672 -25.1367 -25.1367 -23.5792 -23.5792 -23.5099 -23.5099 -23.2594 -23.2594 -23.1314 -23.1314 -23.0710 -23.0710 -22.9243 -22.9243 -22.7718 -22.7718 -22.6237 -22.6237 -22.5751 -22.5751 -22.4503 -22.4503 -22.3137 -22.3137 -22.2728 -22.2728 -3.9263 -3.9263 -3.9232 -3.9232 -3.8634 -3.8634 -3.8542 -3.8542 -3.2140 -3.2140 -3.2035 -3.2035 -3.1323 -3.1323 -3.0865 -3.0865 -2.9958 -2.9958 -2.9938 -2.9938 -2.4844 -2.4844 -2.2798 -2.2798 -1.9927 -1.9927 -1.9885 -1.9885 -1.9202 -1.9202 -1.9157 -1.9157 4.5787 4.5787 4.6597 4.6597 5.3744 5.3744 5.4066 5.4066 5.5810 5.5810 5.6232 5.6232 5.9759 5.9759 6.1868 6.1868 6.6950 6.6950 6.7313 6.7313 7.1563 7.1563 7.1937 7.1937 7.2129 7.2129 7.3109 7.3109 7.3334 7.3334 7.8854 7.8854 8.0380 8.0380 8.4161 8.4161 8.5327 8.5327 8.6012 8.6012 8.8004 8.8004 8.8334 8.8334 8.9598 8.9598 8.9794 8.9794 9.2821 9.2821 9.2835 9.2835 9.3821 9.3821 9.4794 9.4794 9.6794 9.6794 9.7701 9.7701 10.1444 10.1444 10.2901 10.2901 11.4551 11.4551 11.8929 11.8929 12.4504 12.4504 12.5065 12.5065 12.7087 12.7087 12.9978 12.9978 13.0291 13.0291 13.1453 13.1453 13.2044 13.2044 13.2441 13.2441 13.2542 13.2542 13.5885 13.5885 13.5996 13.5996 14.1635 14.1635 14.3287 14.3287 14.3671 14.3671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 12312 PWs) bands (ev): -49.8114 -49.8114 -49.4945 -49.4945 -49.4641 -49.4641 -49.4640 -49.4640 -49.3071 -49.3071 -49.3071 -49.3071 -25.7052 -25.7052 -25.6753 -25.6753 -25.6443 -25.6443 -25.6202 -25.6202 -25.4843 -25.4843 -24.8815 -24.8815 -23.5643 -23.5643 -23.4902 -23.4902 -23.3022 -23.3022 -23.2304 -23.2304 -23.2149 -23.2149 -22.9337 -22.9337 -22.8805 -22.8805 -22.7853 -22.7853 -22.3465 -22.3465 -22.3289 -22.3289 -22.2956 -22.2956 -22.2368 -22.2368 -3.9390 -3.9390 -3.9282 -3.9282 -3.8684 -3.8684 -3.8514 -3.8514 -3.2866 -3.2866 -3.2269 -3.2269 -3.1459 -3.1458 -3.0658 -3.0658 -2.9970 -2.9970 -2.9929 -2.9929 -2.6699 -2.6699 -2.3399 -2.3399 -2.2312 -2.2312 -2.0227 -2.0227 -1.9431 -1.9431 -1.8431 -1.8431 4.3762 4.3762 4.5458 4.5458 5.4932 5.4932 5.5301 5.5301 5.7026 5.7026 5.8916 5.8916 6.0423 6.0423 6.6120 6.6120 6.9527 6.9527 7.0541 7.0541 7.0946 7.0946 7.1275 7.1275 7.2168 7.2168 7.2587 7.2587 7.4189 7.4189 7.7190 7.7190 8.1656 8.1656 8.3302 8.3302 8.5628 8.5628 8.7147 8.7147 8.8319 8.8319 8.9040 8.9040 9.0544 9.0544 9.4279 9.4279 9.5785 9.5785 9.7304 9.7304 9.9772 9.9772 10.0749 10.0749 10.1106 10.1106 10.1639 10.1639 10.1944 10.1944 10.7461 10.7461 11.0545 11.0545 11.6997 11.6997 12.0397 12.0397 12.3549 12.3549 12.5919 12.5919 12.7283 12.7283 13.0355 13.0355 13.1365 13.1365 13.2802 13.2802 13.6519 13.6519 13.7048 13.7048 13.8622 13.8622 14.1224 14.1224 14.2079 14.2079 14.3658 14.3658 14.5085 14.5086 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3933 ( 12307 PWs) bands (ev): -49.7819 -49.7819 -49.5256 -49.5256 -49.4491 -49.4491 -49.4491 -49.4491 -49.3221 -49.3221 -49.3221 -49.3221 -25.7089 -25.7089 -25.6782 -25.6782 -25.6319 -25.6319 -25.5618 -25.5618 -25.5194 -25.5194 -24.9521 -24.9521 -23.5945 -23.5945 -23.4025 -23.4025 -23.3838 -23.3838 -23.2293 -23.2293 -23.1127 -23.1127 -22.8910 -22.8910 -22.8242 -22.8242 -22.8051 -22.8051 -22.3866 -22.3866 -22.3386 -22.3386 -22.3227 -22.3227 -22.2697 -22.2697 -3.9353 -3.9353 -3.9275 -3.9275 -3.8640 -3.8640 -3.8510 -3.8510 -3.2623 -3.2623 -3.2229 -3.2229 -3.1284 -3.1284 -3.0677 -3.0677 -2.9977 -2.9976 -2.9929 -2.9929 -2.5921 -2.5921 -2.2722 -2.2722 -2.1882 -2.1882 -2.0472 -2.0472 -1.9444 -1.9444 -1.8582 -1.8582 4.4980 4.4980 4.6894 4.6894 5.4715 5.4715 5.6879 5.6879 5.8520 5.8520 5.9994 5.9994 6.1500 6.1500 6.3844 6.3844 6.4403 6.4403 6.4952 6.4952 6.6629 6.6629 6.8459 6.8459 7.2189 7.2189 7.4322 7.4322 7.5385 7.5385 7.6914 7.6914 7.9733 7.9733 8.2830 8.2830 8.3970 8.3970 8.6805 8.6805 9.0607 9.0607 9.1855 9.1855 9.3540 9.3540 9.4762 9.4762 9.5333 9.5333 9.5910 9.5910 9.7328 9.7328 9.8017 9.8017 9.8473 9.8473 9.9897 9.9897 10.0605 10.0605 10.7852 10.7852 11.0448 11.0448 12.0930 12.0930 12.2556 12.2556 12.3761 12.3761 12.5578 12.5578 12.6259 12.6259 12.7133 12.7133 12.9063 12.9063 13.2438 13.2438 13.4294 13.4294 13.5766 13.5766 13.8601 13.8601 14.0949 14.0949 14.3584 14.3584 14.5426 14.5427 14.6729 14.6730 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7867 ( 12275 PWs) bands (ev): -49.7039 -49.7039 -49.6060 -49.6060 -49.4099 -49.4099 -49.4098 -49.4098 -49.3614 -49.3614 -49.3614 -49.3614 -25.6943 -25.6943 -25.6621 -25.6621 -25.6605 -25.6605 -25.5974 -25.5974 -25.3672 -25.3672 -25.1368 -25.1367 -23.5792 -23.5792 -23.5099 -23.5099 -23.2594 -23.2594 -23.1313 -23.1313 -23.0710 -23.0710 -22.9242 -22.9242 -22.7718 -22.7718 -22.6236 -22.6236 -22.5751 -22.5751 -22.4503 -22.4503 -22.3137 -22.3137 -22.2728 -22.2728 -3.9298 -3.9298 -3.9272 -3.9272 -3.8562 -3.8562 -3.8517 -3.8517 -3.2306 -3.2306 -3.2196 -3.2196 -3.0965 -3.0965 -3.0759 -3.0759 -2.9972 -2.9972 -2.9948 -2.9948 -2.4006 -2.4006 -2.2295 -2.2295 -2.1105 -2.1105 -2.0220 -2.0220 -1.9641 -1.9641 -1.9044 -1.9044 4.7133 4.7133 4.8157 4.8157 5.4424 5.4424 5.5305 5.5305 5.6523 5.6523 5.8783 5.8783 5.9838 5.9838 6.2158 6.2158 6.4116 6.4116 6.4649 6.4649 6.7064 6.7064 6.8499 6.8499 7.2881 7.2881 7.4809 7.4809 7.6522 7.6522 7.7693 7.7693 8.0050 8.0050 8.1383 8.1383 8.2412 8.2412 8.4394 8.4394 8.8325 8.8325 8.9017 8.9017 9.0674 9.0674 9.1135 9.1135 9.1638 9.1638 9.2362 9.2362 9.4057 9.4057 9.4595 9.4595 9.4963 9.4963 9.7540 9.7540 10.5813 10.5813 10.8506 10.8506 11.3815 11.3815 12.1454 12.1454 12.3347 12.3347 12.6171 12.6171 12.7334 12.7334 12.8643 12.8643 12.9815 12.9815 13.1398 13.1398 13.1651 13.1651 13.2508 13.2508 13.3863 13.3863 13.6712 13.6712 13.7413 13.7413 14.1904 14.1904 14.2150 14.2150 14.3899 14.3899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 12309 PWs) bands (ev): -49.8114 -49.8114 -49.4945 -49.4945 -49.4641 -49.4641 -49.4640 -49.4640 -49.3071 -49.3071 -49.3071 -49.3071 -25.7052 -25.7052 -25.6753 -25.6753 -25.6443 -25.6443 -25.6202 -25.6202 -25.4843 -25.4843 -24.8815 -24.8815 -23.5643 -23.5643 -23.4902 -23.4902 -23.3023 -23.3023 -23.2304 -23.2304 -23.2149 -23.2149 -22.9337 -22.9337 -22.8805 -22.8805 -22.7853 -22.7853 -22.3464 -22.3464 -22.3289 -22.3289 -22.2956 -22.2956 -22.2369 -22.2369 -3.9428 -3.9428 -3.9280 -3.9280 -3.8565 -3.8565 -3.8561 -3.8561 -3.2948 -3.2948 -3.2266 -3.2266 -3.0914 -3.0914 -3.0820 -3.0820 -3.0092 -3.0092 -2.9898 -2.9898 -2.5835 -2.5835 -2.4107 -2.4107 -2.3642 -2.3642 -2.0390 -2.0390 -1.8620 -1.8620 -1.8282 -1.8282 4.6453 4.6453 4.6756 4.6756 5.1236 5.1236 5.5612 5.5612 5.6887 5.6887 6.0534 6.0534 6.1067 6.1067 6.6348 6.6348 6.8622 6.8622 6.8646 6.8646 6.9343 6.9343 6.9586 6.9586 7.1832 7.1832 7.1980 7.1980 7.2623 7.2623 7.9882 7.9882 8.0557 8.0557 8.1365 8.1365 8.7165 8.7165 8.8402 8.8402 8.9085 8.9085 9.0111 9.0111 9.0961 9.0961 9.3169 9.3169 9.7489 9.7489 9.8466 9.8466 9.9133 9.9133 10.1101 10.1101 10.1264 10.1264 10.1455 10.1455 10.1946 10.1946 10.9567 10.9567 11.0489 11.0489 11.9697 11.9697 11.9773 11.9773 12.5421 12.5421 12.6171 12.6171 12.8644 12.8644 13.0323 13.0323 13.1314 13.1314 13.2072 13.2072 13.2385 13.2385 13.2458 13.2458 13.5062 13.5062 14.3105 14.3105 14.3641 14.3641 14.4875 14.4875 14.5138 14.5139 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3933 ( 12303 PWs) bands (ev): -49.7819 -49.7819 -49.5255 -49.5255 -49.4491 -49.4491 -49.4491 -49.4491 -49.3221 -49.3221 -49.3221 -49.3221 -25.7089 -25.7089 -25.6782 -25.6782 -25.6319 -25.6319 -25.5617 -25.5617 -25.5194 -25.5194 -24.9521 -24.9521 -23.5945 -23.5945 -23.4025 -23.4025 -23.3838 -23.3838 -23.2293 -23.2293 -23.1127 -23.1127 -22.8910 -22.8910 -22.8241 -22.8241 -22.8051 -22.8051 -22.3866 -22.3866 -22.3386 -22.3386 -22.3227 -22.3227 -22.2697 -22.2697 -3.9400 -3.9400 -3.9264 -3.9264 -3.8548 -3.8548 -3.8542 -3.8542 -3.2772 -3.2771 -3.2181 -3.2181 -3.0870 -3.0870 -3.0787 -3.0787 -3.0059 -3.0059 -2.9906 -2.9906 -2.5033 -2.5033 -2.3340 -2.3340 -2.2940 -2.2940 -2.0714 -2.0714 -1.8852 -1.8852 -1.8458 -1.8458 4.7496 4.7496 4.7786 4.7786 5.2078 5.2078 5.6533 5.6533 5.9588 5.9588 6.0162 6.0162 6.2460 6.2460 6.4581 6.4581 6.4717 6.4717 6.4720 6.4720 6.7535 6.7535 6.7665 6.7665 6.8509 6.8509 7.2288 7.2288 7.2533 7.2533 7.6342 7.6342 8.2460 8.2460 8.2567 8.2567 8.4773 8.4773 8.7210 8.7210 9.1428 9.1428 9.2412 9.2412 9.3003 9.3003 9.4432 9.4432 9.4983 9.4983 9.6047 9.6047 9.7073 9.7073 9.7665 9.7665 9.9456 9.9456 9.9952 9.9952 10.0135 10.0135 11.0203 11.0203 11.0560 11.0560 12.2473 12.2473 12.2812 12.2812 12.4475 12.4475 12.4892 12.4892 12.5037 12.5037 12.9862 12.9862 12.9981 12.9981 13.1899 13.1899 13.5355 13.5355 13.5629 13.5629 13.6978 13.6978 14.2286 14.2286 14.2585 14.2585 14.3267 14.3267 14.5288 14.5288 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7867 ( 12297 PWs) bands (ev): -49.7039 -49.7039 -49.6061 -49.6061 -49.4100 -49.4100 -49.4099 -49.4099 -49.3614 -49.3614 -49.3614 -49.3614 -25.6942 -25.6942 -25.6621 -25.6621 -25.6605 -25.6605 -25.5975 -25.5975 -25.3672 -25.3672 -25.1368 -25.1368 -23.5792 -23.5792 -23.5099 -23.5099 -23.2594 -23.2594 -23.1313 -23.1313 -23.0710 -23.0710 -22.9243 -22.9243 -22.7719 -22.7719 -22.6237 -22.6237 -22.5751 -22.5751 -22.4503 -22.4503 -22.3137 -22.3137 -22.2728 -22.2728 -3.9363 -3.9362 -3.9240 -3.9240 -3.8521 -3.8521 -3.8513 -3.8513 -3.2550 -3.2550 -3.2055 -3.2055 -3.0807 -3.0807 -3.0734 -3.0734 -3.0015 -3.0015 -2.9930 -2.9930 -2.3317 -2.3317 -2.1653 -2.1653 -2.1494 -2.1494 -2.1454 -2.1454 -1.9625 -1.9625 -1.9020 -1.9020 4.8781 4.8781 4.9015 4.9015 5.5160 5.5160 5.5629 5.5629 5.5825 5.5825 5.7818 5.7818 6.0038 6.0038 6.1998 6.1998 6.2214 6.2214 6.6120 6.6120 6.7544 6.7544 6.8264 6.8264 7.2672 7.2672 7.5194 7.5194 7.5766 7.5766 7.5958 7.5958 7.9938 7.9938 8.0801 8.0801 8.1317 8.1317 8.4103 8.4103 8.8320 8.8320 8.8753 8.8753 8.8755 8.8755 9.1385 9.1385 9.1475 9.1475 9.1996 9.1997 9.4279 9.4279 9.4895 9.4895 9.6499 9.6499 9.7083 9.7083 11.0559 11.0559 11.0746 11.0746 11.0974 11.0974 12.2035 12.2035 12.2081 12.2081 12.5358 12.5358 12.6824 12.6824 12.9870 12.9870 13.0191 13.0191 13.1702 13.1702 13.2035 13.2035 13.3319 13.3319 13.6503 13.6503 13.7123 13.7123 14.0415 14.0415 14.1848 14.1848 14.2355 14.2355 14.2761 14.2761 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5539 ev ! total energy = -1242.84416001 Ry Harris-Foulkes estimate = -1242.84416001 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -917.60162260 Ry hartree contribution = 527.59546952 Ry xc contribution = -249.45151351 Ry ewald contribution = -603.38649235 Ry smearing contrib. (-TS) = -0.00000107 Ry convergence has been achieved in 10 iterations Writing output data file InxMoSex3.save init_run : 3.94s CPU 5.56s WALL ( 1 calls) electrons : 136.51s CPU 137.65s WALL ( 1 calls) Called by init_run: wfcinit : 3.37s CPU 3.42s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 120.38s CPU 121.30s WALL ( 10 calls) sum_band : 14.52s CPU 14.68s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.45s CPU 1.47s WALL ( 11 calls) mix_rho : 0.10s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 189 calls) cegterg : 118.85s CPU 119.72s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.02s WALL ( 90 calls) addusdens : 0.77s CPU 0.79s WALL ( 10 calls) Called by *egterg: h_psi : 70.38s CPU 71.12s WALL ( 470 calls) s_psi : 4.82s CPU 4.83s WALL ( 470 calls) g_psi : 0.06s CPU 0.07s WALL ( 371 calls) cdiaghg : 35.57s CPU 35.71s WALL ( 461 calls) cegterg:over : 4.75s CPU 4.80s WALL ( 371 calls) cegterg:upda : 2.75s CPU 2.77s WALL ( 371 calls) cegterg:last : 1.03s CPU 1.03s WALL ( 90 calls) cdiaghg:chol : 1.45s CPU 1.47s WALL ( 461 calls) cdiaghg:inve : 1.32s CPU 1.31s WALL ( 461 calls) cdiaghg:para : 2.86s CPU 2.80s WALL ( 922 calls) Called by h_psi: h_psi:vloc : 62.18s CPU 62.93s WALL ( 470 calls) h_psi:vnl : 8.09s CPU 8.12s WALL ( 470 calls) add_vuspsi : 4.12s CPU 4.10s WALL ( 470 calls) General routines calbec : 5.42s CPU 5.43s WALL ( 560 calls) fft : 0.42s CPU 0.42s WALL ( 325 calls) ffts : 0.07s CPU 0.07s WALL ( 84 calls) fftw : 70.74s CPU 71.70s WALL ( 215632 calls) interpolate : 0.17s CPU 0.16s WALL ( 84 calls) Parallel routines fft_scatter : 49.28s CPU 49.70s WALL ( 216041 calls) PWSCF : 2m27.90s CPU 2m37.04s WALL This run was terminated on: 5:34: 4 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=