Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:24 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 81 53 14 2583 1353 196 Max 82 54 15 2588 1370 201 Sum 5899 3853 1069 186245 97959 14349 bravais-lattice index = 14 lattice parameter (alat) = 16.6957 a.u. unit-cell volume = 2049.1795 (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)= 16.695729 celldm(2)= 1.000000 celldm(3)= 0.508432 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 0.508432 ) 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 1.966830 ) 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 ) ( -0.2542162 ) 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 ) ( -0.2542162 ) 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 ) ( -0.2542162 ) 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 ) ( 0.2542162 ) 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 ) ( 0.2542162 ) 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 ) ( 0.2542162 ) 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 0.3933660), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7867320), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3933660), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7867320), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3933660), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7867320), 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: 186245 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 97959 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 352, 176) NL pseudopotentials 0.96 Mb ( 176, 356) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2585) G-vector shells 0.01 Mb ( 1253) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.78 Mb ( 352, 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 15.4 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs total energy = -1238.29423074 Ry Harris-Foulkes estimate = -1243.93414844 Ry estimated scf accuracy < 6.52472193 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 5.1 total cpu time spent up to now is 44.3 secs total energy = -1226.51470662 Ry Harris-Foulkes estimate = -1263.70284117 Ry estimated scf accuracy < 188.32061110 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 4.9 total cpu time spent up to now is 63.6 secs total energy = -1243.10578942 Ry Harris-Foulkes estimate = -1243.18303773 Ry estimated scf accuracy < 0.26064292 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.3 total cpu time spent up to now is 74.1 secs total energy = -1243.11311782 Ry Harris-Foulkes estimate = -1243.13091972 Ry estimated scf accuracy < 0.09434748 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-05, avg # of iterations = 6.1 total cpu time spent up to now is 85.8 secs total energy = -1243.11686941 Ry Harris-Foulkes estimate = -1243.11909095 Ry estimated scf accuracy < 0.01065513 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-06, avg # of iterations = 5.4 total cpu time spent up to now is 100.3 secs total energy = -1243.11852925 Ry Harris-Foulkes estimate = -1243.11855965 Ry estimated scf accuracy < 0.00024276 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 3.1 total cpu time spent up to now is 112.5 secs total energy = -1243.11856169 Ry Harris-Foulkes estimate = -1243.11860125 Ry estimated scf accuracy < 0.00011140 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-08, avg # of iterations = 2.1 total cpu time spent up to now is 122.6 secs total energy = -1243.11857704 Ry Harris-Foulkes estimate = -1243.11857837 Ry estimated scf accuracy < 0.00000462 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 3.7 total cpu time spent up to now is 134.7 secs total energy = -1243.11857808 Ry Harris-Foulkes estimate = -1243.11857808 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 4.7 total cpu time spent up to now is 150.8 secs total energy = -1243.11857810 Ry Harris-Foulkes estimate = -1243.11857811 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 159.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12253 PWs) bands (ev): -49.6736 -49.6736 -49.5022 -49.5022 -49.5021 -49.5021 -49.4347 -49.4347 -49.3835 -49.3835 -49.3835 -49.3835 -25.5330 -25.5330 -25.5321 -25.5321 -25.5280 -25.5280 -25.3734 -25.3734 -25.3565 -25.3565 -25.0033 -25.0033 -23.3575 -23.3575 -23.1599 -23.1599 -23.1437 -23.1437 -23.0581 -23.0581 -23.0381 -23.0381 -22.9941 -22.9941 -22.8484 -22.8484 -22.8166 -22.8166 -22.5242 -22.5242 -22.4979 -22.4979 -22.4856 -22.4856 -22.3491 -22.3491 -3.6427 -3.6427 -3.6424 -3.6424 -3.6405 -3.6405 -3.6346 -3.6346 -2.8326 -2.8326 -2.8178 -2.8178 -2.7972 -2.7972 -2.7863 -2.7863 -2.7847 -2.7847 -2.7796 -2.7796 -2.7781 -2.7781 -2.0197 -2.0197 -2.0168 -2.0168 -1.9664 -1.9664 -1.9399 -1.9399 -1.8981 -1.8981 4.8126 4.8126 4.8682 4.8682 5.7706 5.7706 5.8489 5.8489 6.0928 6.0928 6.7594 6.7594 6.8367 6.8367 6.8374 6.8374 7.2494 7.2494 7.2644 7.2644 7.3185 7.3185 7.3240 7.3240 7.5675 7.5675 7.6274 7.6274 7.7791 7.7791 8.1637 8.1637 8.2689 8.2689 8.3297 8.3297 8.3900 8.3900 8.7660 8.7660 8.7826 8.7826 9.2574 9.2574 9.6630 9.6630 9.7012 9.7012 9.8656 9.8656 9.8734 9.8734 10.2441 10.2441 10.2493 10.2493 10.2607 10.2607 10.3393 10.3393 10.3463 10.3463 10.4203 10.4203 10.7580 10.7580 11.8593 11.8593 11.9628 11.9628 12.2240 12.2240 12.3208 12.3208 12.4316 12.4316 12.4923 12.4923 13.5056 13.5056 13.6358 13.6358 13.9059 13.9059 13.9430 13.9430 14.0954 14.0954 14.3775 14.3775 14.4485 14.4485 14.4537 14.4537 14.4559 14.4559 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 0.3934 ( 12229 PWs) bands (ev): -49.6512 -49.6512 -49.4908 -49.4908 -49.4908 -49.4908 -49.4579 -49.4579 -49.3947 -49.3947 -49.3947 -49.3947 -25.5313 -25.5313 -25.5195 -25.5195 -25.4798 -25.4798 -25.3918 -25.3918 -25.3870 -25.3870 -25.0534 -25.0534 -23.3373 -23.3373 -23.1695 -23.1695 -23.1695 -23.1695 -23.0952 -23.0952 -22.9807 -22.9807 -22.9365 -22.9365 -22.8383 -22.8383 -22.7789 -22.7789 -22.5455 -22.5455 -22.5057 -22.5057 -22.4550 -22.4550 -22.4221 -22.4221 -3.6444 -3.6444 -3.6433 -3.6433 -3.6433 -3.6433 -3.6333 -3.6333 -2.8174 -2.8174 -2.8059 -2.8059 -2.8019 -2.8019 -2.7874 -2.7874 -2.7857 -2.7857 -2.7801 -2.7801 -2.6761 -2.6761 -1.9544 -1.9544 -1.9517 -1.9517 -1.9489 -1.9489 -1.9160 -1.9160 -1.8997 -1.8997 5.0205 5.0205 5.1163 5.1163 5.8903 5.8903 5.9649 5.9649 6.1176 6.1176 6.1596 6.1596 6.4373 6.4373 6.5204 6.5204 6.8542 6.8542 7.0408 7.0408 7.0511 7.0511 7.5949 7.5949 7.6175 7.6175 7.7526 7.7526 7.8635 7.8635 7.9064 7.9064 8.1349 8.1349 8.4700 8.4700 8.4722 8.4722 8.5950 8.5950 9.2568 9.2568 9.6038 9.6038 9.6181 9.6181 9.6851 9.6851 9.8043 9.8043 9.9121 9.9121 10.0886 10.0886 10.1405 10.1405 10.1446 10.1446 10.1781 10.1781 10.2846 10.2846 10.4096 10.4096 10.7562 10.7562 11.9681 11.9681 12.0546 12.0546 12.0691 12.0691 12.1456 12.1456 12.5739 12.5739 12.6226 12.6226 12.9367 12.9367 13.0027 13.0027 13.5702 13.5702 13.7308 13.7308 13.7336 13.7336 14.0735 14.0735 14.1597 14.1597 14.2427 14.2427 14.3723 14.3723 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 ( 12241 PWs) bands (ev): -49.5922 -49.5922 -49.5183 -49.5183 -49.4611 -49.4611 -49.4611 -49.4611 -49.4245 -49.4245 -49.4245 -49.4245 -25.5100 -25.5100 -25.4879 -25.4879 -25.4539 -25.4539 -25.4379 -25.4379 -25.3471 -25.3471 -25.1846 -25.1846 -23.3015 -23.3015 -23.2603 -23.2603 -23.1286 -23.1286 -23.0259 -23.0259 -22.9941 -22.9941 -22.9017 -22.9017 -22.7914 -22.7914 -22.6440 -22.6440 -22.6052 -22.6052 -22.5382 -22.5382 -22.5173 -22.5173 -22.4637 -22.4637 -3.6479 -3.6479 -3.6476 -3.6476 -3.6409 -3.6409 -3.6356 -3.6356 -2.8211 -2.8211 -2.8099 -2.8099 -2.8098 -2.8098 -2.8046 -2.8046 -2.7773 -2.7773 -2.7760 -2.7760 -2.3722 -2.3722 -2.1019 -2.1019 -1.8483 -1.8483 -1.8409 -1.8409 -1.8332 -1.8332 -1.8322 -1.8322 5.3922 5.3922 5.4451 5.4451 5.6063 5.6063 5.6386 5.6386 5.7576 5.7576 5.7903 5.7903 6.1701 6.1701 6.2564 6.2564 7.1083 7.1083 7.1611 7.1611 7.2644 7.2644 7.4394 7.4394 7.7176 7.7176 7.8037 7.8037 7.8992 7.8992 8.1865 8.1865 8.3345 8.3345 8.5220 8.5220 8.6311 8.6311 8.6633 8.6633 9.1198 9.1198 9.1564 9.1564 9.1996 9.1996 9.2717 9.2717 9.5372 9.5372 9.5664 9.5664 9.6691 9.6691 9.7290 9.7290 9.7309 9.7309 9.8769 9.8769 9.9978 9.9978 10.4032 10.4032 10.9568 10.9568 12.1713 12.1713 12.4322 12.4322 12.4742 12.4742 12.6854 12.6854 12.7377 12.7377 12.8740 12.8740 12.9859 12.9859 13.2466 13.2466 13.3346 13.3346 13.3637 13.3637 13.7032 13.7032 13.7387 13.7387 13.7689 13.7689 14.0966 14.0966 14.1609 14.1609 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 0.3849-0.0000 ( 12260 PWs) bands (ev): -49.6735 -49.6735 -49.5022 -49.5022 -49.5021 -49.5021 -49.4349 -49.4349 -49.3836 -49.3836 -49.3835 -49.3835 -25.5330 -25.5330 -25.5321 -25.5321 -25.5280 -25.5280 -25.3734 -25.3734 -25.3565 -25.3565 -25.0033 -25.0033 -23.3575 -23.3575 -23.1599 -23.1599 -23.1437 -23.1437 -23.0581 -23.0581 -23.0381 -23.0381 -22.9941 -22.9941 -22.8484 -22.8484 -22.8166 -22.8166 -22.5242 -22.5242 -22.4979 -22.4979 -22.4856 -22.4856 -22.3491 -22.3491 -3.6425 -3.6425 -3.6419 -3.6419 -3.6394 -3.6394 -3.6358 -3.6358 -2.8206 -2.8206 -2.8005 -2.8005 -2.7940 -2.7940 -2.7881 -2.7881 -2.7794 -2.7794 -2.7788 -2.7788 -2.6830 -2.6830 -2.2783 -2.2783 -2.1728 -2.1728 -1.9144 -1.9144 -1.8664 -1.8664 -1.7584 -1.7584 4.9041 4.9041 5.1618 5.1618 5.8321 5.8321 6.1692 6.1692 6.1851 6.1851 6.2900 6.2900 6.4242 6.4242 6.8625 6.8625 7.0403 7.0403 7.2176 7.2176 7.2674 7.2674 7.3267 7.3267 7.4019 7.4019 7.5791 7.5791 7.7400 7.7400 7.8613 7.8613 8.1751 8.1751 8.3726 8.3726 8.7563 8.7563 8.8056 8.8056 9.0040 9.0040 9.1042 9.1042 9.5027 9.5027 9.7760 9.7760 9.9114 9.9114 9.9509 9.9509 10.1141 10.1141 10.3380 10.3380 10.4196 10.4196 10.4920 10.4920 10.5634 10.5634 10.7207 10.7207 10.7682 10.7682 11.9775 11.9775 12.0966 12.0966 12.2919 12.2919 12.4678 12.4678 12.5752 12.5752 12.7819 12.7819 13.3565 13.3565 13.4519 13.4519 13.5935 13.5935 13.6817 13.6817 13.7093 13.7093 13.9783 13.9783 14.0568 14.0568 14.1484 14.1484 14.3200 14.3200 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 0.3934 ( 12226 PWs) bands (ev): -49.6511 -49.6511 -49.4907 -49.4907 -49.4907 -49.4907 -49.4580 -49.4580 -49.3948 -49.3948 -49.3948 -49.3948 -25.5313 -25.5313 -25.5196 -25.5196 -25.4798 -25.4798 -25.3918 -25.3918 -25.3869 -25.3869 -25.0533 -25.0533 -23.3373 -23.3373 -23.1695 -23.1695 -23.1695 -23.1695 -23.0952 -23.0952 -22.9807 -22.9807 -22.9365 -22.9365 -22.8383 -22.8383 -22.7789 -22.7789 -22.5455 -22.5455 -22.5057 -22.5057 -22.4550 -22.4550 -22.4221 -22.4221 -3.6466 -3.6466 -3.6440 -3.6440 -3.6402 -3.6402 -3.6336 -3.6336 -2.8254 -2.8254 -2.8059 -2.8059 -2.7977 -2.7977 -2.7912 -2.7912 -2.7828 -2.7828 -2.7805 -2.7805 -2.5492 -2.5492 -2.1809 -2.1809 -2.0931 -2.0931 -1.9264 -1.9264 -1.8460 -1.8460 -1.7634 -1.7634 5.0302 5.0302 5.3994 5.3994 5.9286 5.9286 6.1064 6.1064 6.1968 6.1968 6.3017 6.3017 6.4480 6.4480 6.5506 6.5506 6.5959 6.5959 6.8439 6.8439 6.9022 6.9022 7.0181 7.0181 7.5268 7.5268 7.7289 7.7289 7.8548 7.8548 8.0590 8.0590 8.2545 8.2545 8.4262 8.4262 8.5864 8.5864 8.7759 8.7759 9.1538 9.1538 9.2105 9.2105 9.6512 9.6512 9.7868 9.7868 9.8511 9.8511 9.9754 9.9754 10.0140 10.0140 10.1146 10.1146 10.1801 10.1801 10.2652 10.2652 10.3571 10.3571 10.4993 10.4993 10.5668 10.5668 12.0523 12.0523 12.1299 12.1299 12.2567 12.2567 12.3872 12.3872 12.7612 12.7612 12.8216 12.8216 13.0474 13.0474 13.0873 13.0873 13.3930 13.3930 13.5398 13.5398 13.7758 13.7758 14.0559 14.0559 14.1377 14.1377 14.2399 14.2399 14.3355 14.3355 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 ( 12221 PWs) bands (ev): -49.5921 -49.5921 -49.5184 -49.5184 -49.4611 -49.4611 -49.4610 -49.4610 -49.4245 -49.4245 -49.4244 -49.4244 -25.5100 -25.5100 -25.4878 -25.4878 -25.4539 -25.4539 -25.4379 -25.4379 -25.3471 -25.3471 -25.1845 -25.1845 -23.3015 -23.3015 -23.2603 -23.2603 -23.1286 -23.1286 -23.0259 -23.0259 -22.9941 -22.9941 -22.9017 -22.9017 -22.7914 -22.7914 -22.6440 -22.6440 -22.6051 -22.6051 -22.5382 -22.5382 -22.5173 -22.5173 -22.4636 -22.4636 -3.6498 -3.6498 -3.6488 -3.6488 -3.6392 -3.6392 -3.6349 -3.6349 -2.8323 -2.8323 -2.8195 -2.8195 -2.8016 -2.8016 -2.7987 -2.7987 -2.7784 -2.7784 -2.7774 -2.7774 -2.2717 -2.2717 -2.0652 -2.0652 -1.9742 -1.9742 -1.8887 -1.8887 -1.8443 -1.8443 -1.7936 -1.7936 5.1350 5.1350 5.2678 5.2678 5.7047 5.7047 5.8033 5.8033 5.9891 5.9891 6.2689 6.2689 6.4132 6.4132 6.5353 6.5353 6.7979 6.7979 7.0583 7.0583 7.1067 7.1067 7.1807 7.1807 7.5914 7.5914 7.7261 7.7261 7.9152 7.9152 8.0737 8.0737 8.2875 8.2875 8.3849 8.3849 8.5595 8.5595 8.6431 8.6431 8.9385 8.9385 9.1096 9.1096 9.1972 9.1972 9.2333 9.2333 9.4103 9.4103 9.4611 9.4611 9.6272 9.6272 9.7530 9.7530 9.8219 9.8219 9.9694 9.9694 10.2912 10.2912 10.5182 10.5182 11.0824 11.0824 12.3668 12.3668 12.4356 12.4356 12.5238 12.5238 12.6660 12.6660 12.7522 12.7522 12.7948 12.7948 12.8683 12.8683 12.9365 12.9365 13.3633 13.3633 13.5060 13.5060 13.6192 13.6192 13.6674 13.6674 13.8083 13.8083 14.0999 14.0999 14.2627 14.2627 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 ( 12231 PWs) bands (ev): -49.6734 -49.6734 -49.5021 -49.5021 -49.5021 -49.5021 -49.4348 -49.4348 -49.3835 -49.3835 -49.3835 -49.3835 -25.5330 -25.5330 -25.5320 -25.5320 -25.5280 -25.5280 -25.3734 -25.3734 -25.3565 -25.3565 -25.0033 -25.0033 -23.3575 -23.3575 -23.1599 -23.1599 -23.1437 -23.1437 -23.0581 -23.0581 -23.0381 -23.0381 -22.9941 -22.9941 -22.8484 -22.8484 -22.8166 -22.8166 -22.5241 -22.5241 -22.4979 -22.4979 -22.4856 -22.4856 -22.3491 -22.3491 -3.6425 -3.6425 -3.6411 -3.6411 -3.6393 -3.6393 -3.6362 -3.6362 -2.8182 -2.8182 -2.8022 -2.8022 -2.7933 -2.7933 -2.7860 -2.7860 -2.7798 -2.7798 -2.7765 -2.7765 -2.5673 -2.5673 -2.3357 -2.3357 -2.3180 -2.3180 -1.9516 -1.9516 -1.7620 -1.7620 -1.7519 -1.7519 5.1400 5.1400 5.1736 5.1736 5.6272 5.6272 6.2490 6.2490 6.2510 6.2510 6.4097 6.4097 6.4649 6.4649 6.8396 6.8396 7.0061 7.0061 7.0240 7.0240 7.2172 7.2172 7.2526 7.2526 7.3932 7.3932 7.4080 7.4080 7.6090 7.6090 7.9901 7.9901 8.0311 8.0311 8.1500 8.1500 8.7536 8.7536 9.0137 9.0137 9.0517 9.0517 9.1326 9.1326 9.5273 9.5273 9.8469 9.8469 9.9563 9.9563 9.9777 9.9777 10.3362 10.3362 10.3367 10.3367 10.3837 10.3837 10.4204 10.4204 10.6927 10.6927 10.7389 10.7389 10.8478 10.8478 12.1396 12.1396 12.1537 12.1537 12.4621 12.4621 12.4972 12.4972 12.7824 12.7824 12.8739 12.8739 12.9526 12.9526 13.3032 13.3032 13.3735 13.3735 13.3865 13.3865 13.7887 13.7887 13.9570 13.9570 14.0057 14.0057 14.0657 14.0657 14.2366 14.2366 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 0.3934 ( 12255 PWs) bands (ev): -49.6511 -49.6511 -49.4909 -49.4909 -49.4908 -49.4908 -49.4581 -49.4581 -49.3949 -49.3949 -49.3949 -49.3949 -25.5313 -25.5313 -25.5196 -25.5196 -25.4798 -25.4798 -25.3918 -25.3918 -25.3870 -25.3870 -25.0534 -25.0534 -23.3373 -23.3373 -23.1696 -23.1696 -23.1695 -23.1695 -23.0952 -23.0952 -22.9807 -22.9807 -22.9365 -22.9365 -22.8383 -22.8383 -22.7789 -22.7789 -22.5456 -22.5456 -22.5057 -22.5057 -22.4550 -22.4550 -22.4221 -22.4221 -3.6478 -3.6478 -3.6437 -3.6437 -3.6395 -3.6395 -3.6339 -3.6339 -2.8294 -2.8294 -2.8026 -2.8026 -2.7993 -2.7993 -2.7879 -2.7879 -2.7837 -2.7837 -2.7818 -2.7818 -2.4355 -2.4355 -2.2295 -2.2295 -2.2179 -2.2179 -1.9630 -1.9630 -1.7650 -1.7650 -1.7556 -1.7556 5.2686 5.2686 5.2968 5.2968 5.7930 5.7930 6.1446 6.1446 6.1963 6.1963 6.2418 6.2418 6.6206 6.6206 6.7131 6.7131 6.7227 6.7227 6.8784 6.8784 6.9667 6.9667 6.9809 6.9809 7.1640 7.1640 7.5273 7.5273 7.5619 7.5619 7.9840 7.9840 8.3974 8.3974 8.4131 8.4131 8.6516 8.6516 8.9089 8.9089 9.0925 9.0925 9.1074 9.1074 9.7785 9.7785 9.7838 9.7838 9.8269 9.8269 10.0534 10.0534 10.0867 10.0867 10.1850 10.1850 10.2121 10.2121 10.2225 10.2225 10.3051 10.3051 10.4213 10.4213 10.4978 10.4978 12.2201 12.2201 12.2203 12.2203 12.4031 12.4031 12.4304 12.4304 12.8295 12.8295 12.9045 12.9045 12.9360 12.9360 13.3279 13.3279 13.3434 13.3434 13.3972 13.3972 13.6096 13.6096 13.8277 13.8277 14.2075 14.2075 14.2698 14.2698 14.2909 14.2909 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 ( 12225 PWs) bands (ev): -49.5920 -49.5920 -49.5184 -49.5184 -49.4611 -49.4611 -49.4611 -49.4611 -49.4245 -49.4245 -49.4245 -49.4245 -25.5100 -25.5100 -25.4879 -25.4879 -25.4539 -25.4539 -25.4379 -25.4379 -25.3471 -25.3471 -25.1845 -25.1845 -23.3015 -23.3015 -23.2603 -23.2603 -23.1286 -23.1286 -23.0259 -23.0259 -22.9941 -22.9941 -22.9017 -22.9017 -22.7914 -22.7914 -22.6440 -22.6440 -22.6051 -22.6051 -22.5382 -22.5382 -22.5173 -22.5173 -22.4636 -22.4636 -3.6521 -3.6521 -3.6476 -3.6476 -3.6393 -3.6393 -3.6342 -3.6342 -2.8379 -2.8379 -2.8229 -2.8229 -2.7986 -2.7986 -2.7933 -2.7933 -2.7824 -2.7824 -2.7769 -2.7768 -2.1877 -2.1877 -2.0229 -2.0229 -2.0108 -2.0108 -2.0090 -2.0090 -1.8102 -1.8102 -1.8022 -1.8022 5.1622 5.1622 5.1764 5.1764 5.8004 5.8004 5.8279 5.8279 6.0065 6.0065 6.2352 6.2352 6.6812 6.6812 6.6818 6.6818 6.7453 6.7453 6.9155 6.9155 7.1877 7.1877 7.2555 7.2555 7.5118 7.5118 7.8463 7.8463 7.8503 7.8503 7.9618 7.9618 8.1157 8.1157 8.2038 8.2038 8.2354 8.2354 8.7442 8.7442 8.8878 8.8878 9.1172 9.1172 9.2258 9.2258 9.2975 9.2975 9.3373 9.3373 9.4306 9.4306 9.6369 9.6369 9.7057 9.7057 9.8828 9.8828 9.9606 9.9606 10.4852 10.4852 10.4861 10.4861 11.1102 11.1102 12.4078 12.4078 12.4579 12.4579 12.5541 12.5541 12.7070 12.7070 12.7533 12.7533 12.7876 12.7876 12.8544 12.8544 12.8648 12.8648 13.3417 13.3417 13.6275 13.6275 13.6859 13.6859 13.7372 13.7372 13.8249 13.8249 14.2401 14.2401 14.2486 14.2486 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 11.4745 ev ! total energy = -1243.11857810 Ry Harris-Foulkes estimate = -1243.11857811 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -775.74346415 Ry hartree contribution = 456.94708308 Ry xc contribution = -248.46916056 Ry ewald contribution = -675.85303648 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file InxMoSex3.save init_run : 4.04s CPU 8.52s WALL ( 1 calls) electrons : 143.32s CPU 144.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.47s CPU 3.53s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 125.43s CPU 126.38s WALL ( 11 calls) sum_band : 16.04s CPU 16.14s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 1.57s CPU 1.60s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 207 calls) cegterg : 123.76s CPU 124.64s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 99 calls) addusdens : 0.82s CPU 0.83s WALL ( 11 calls) Called by *egterg: h_psi : 74.79s CPU 75.54s WALL ( 481 calls) s_psi : 5.30s CPU 5.29s WALL ( 481 calls) g_psi : 0.09s CPU 0.07s WALL ( 373 calls) cdiaghg : 35.40s CPU 35.58s WALL ( 472 calls) cegterg:over : 4.83s CPU 4.88s WALL ( 373 calls) cegterg:upda : 2.97s CPU 2.93s WALL ( 373 calls) cegterg:last : 1.13s CPU 1.10s WALL ( 99 calls) cdiaghg:chol : 1.45s CPU 1.51s WALL ( 472 calls) cdiaghg:inve : 1.29s CPU 1.25s WALL ( 472 calls) cdiaghg:para : 2.59s CPU 2.63s WALL ( 944 calls) Called by h_psi: h_psi:vloc : 65.86s CPU 66.68s WALL ( 481 calls) h_psi:vnl : 8.85s CPU 8.77s WALL ( 481 calls) add_vuspsi : 4.40s CPU 4.38s WALL ( 481 calls) General routines calbec : 6.03s CPU 5.99s WALL ( 580 calls) fft : 0.43s CPU 0.45s WALL ( 356 calls) ffts : 0.12s CPU 0.11s WALL ( 92 calls) fftw : 75.58s CPU 76.44s WALL ( 231036 calls) interpolate : 0.25s CPU 0.26s WALL ( 92 calls) Parallel routines fft_scatter : 51.90s CPU 53.06s WALL ( 231484 calls) PWSCF : 2m34.82s CPU 2m46.51s WALL This run was terminated on: 5:34:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=