Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:11 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 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 47 47 13 2054 2054 299 Max 49 49 14 2059 2059 303 Sum 3389 3389 949 148093 148093 21631 bravais-lattice index = 14 lattice parameter (alat) = 11.5217 a.u. unit-cell volume = 1529.4845 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.521659 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Mn 15.00 54.93800 Mn( 1.00) 24 Sym. Ops., with inversion, found (18 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 148093 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.06 Mb ( 532, 130) NL pseudopotentials 1.66 Mb ( 266, 408) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2057) G-vector shells 0.00 Mb ( 545) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.22 Mb ( 532, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 107.99766, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 21.4 secs total energy = -986.18001399 Ry Harris-Foulkes estimate = -986.97681989 Ry estimated scf accuracy < 1.19548312 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.5 total cpu time spent up to now is 36.3 secs total energy = -983.77266546 Ry Harris-Foulkes estimate = -988.80169019 Ry estimated scf accuracy < 28.47099411 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.6 total cpu time spent up to now is 52.5 secs total energy = -986.66651954 Ry Harris-Foulkes estimate = -986.82495952 Ry estimated scf accuracy < 0.92340767 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-04, avg # of iterations = 1.5 total cpu time spent up to now is 62.2 secs total energy = -986.70103081 Ry Harris-Foulkes estimate = -986.73793261 Ry estimated scf accuracy < 0.20816561 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.4 total cpu time spent up to now is 73.8 secs total energy = -986.71986840 Ry Harris-Foulkes estimate = -986.72752605 Ry estimated scf accuracy < 0.03780693 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 3.2 total cpu time spent up to now is 87.6 secs total energy = -986.72491309 Ry Harris-Foulkes estimate = -986.72518623 Ry estimated scf accuracy < 0.00121541 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 6.5 total cpu time spent up to now is 105.5 secs total energy = -986.72520905 Ry Harris-Foulkes estimate = -986.72529071 Ry estimated scf accuracy < 0.00021886 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.1 total cpu time spent up to now is 118.1 secs total energy = -986.72523716 Ry Harris-Foulkes estimate = -986.72524440 Ry estimated scf accuracy < 0.00003162 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.5 total cpu time spent up to now is 131.5 secs total energy = -986.72524105 Ry Harris-Foulkes estimate = -986.72524110 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 5.2 total cpu time spent up to now is 152.9 secs total energy = -986.72524134 Ry Harris-Foulkes estimate = -986.72524141 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 164.4 secs total energy = -986.72524135 Ry Harris-Foulkes estimate = -986.72524136 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 3.5 total cpu time spent up to now is 177.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18613 PWs) bands (ev): -70.2801 -70.2801 -70.2801 -70.2801 -70.2801 -70.2801 -70.2800 -70.2800 -40.0472 -40.0472 -40.0471 -40.0471 -40.0471 -40.0471 -40.0464 -40.0464 -38.8670 -38.8670 -38.8667 -38.8667 -38.8664 -38.8664 -38.8664 -38.8664 -38.8159 -38.8159 -38.8159 -38.8159 -38.8154 -38.8154 -38.8154 -38.8154 -7.7353 -7.7353 -6.9859 -6.9859 -6.9859 -6.9859 -6.9856 -6.9856 -3.4104 -3.4104 -3.4079 -3.4079 -3.4079 -3.4079 -2.9314 -2.9314 2.4889 2.4889 2.4952 2.4952 2.4952 2.4952 2.5076 2.5076 2.9441 2.9441 2.9643 2.9643 2.9643 2.9643 3.6286 3.6286 3.6286 3.6286 4.2987 4.2987 4.3275 4.3275 4.3275 4.3275 4.6999 4.6999 4.7424 4.7424 4.7424 4.7424 5.2284 5.2284 5.2284 5.2284 5.2308 5.2308 5.5117 5.5117 5.5117 5.5117 7.4443 7.4443 7.4958 7.4958 7.4958 7.4958 7.7673 7.7673 7.7673 7.7673 7.7789 7.7789 7.9883 7.9883 7.9883 7.9883 8.0173 8.0173 8.0225 8.0225 8.0225 8.0225 8.0590 8.0590 8.9742 8.9742 8.9742 8.9742 8.9933 8.9933 9.8691 9.8691 10.1921 10.1921 10.1921 10.1921 10.2235 10.2235 10.4175 10.4175 10.4175 10.4175 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 0.4616 0.4616 0.4616 0.4616 0.0919 0.0919 0.0647 0.0647 0.0647 0.0647 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 18501 PWs) bands (ev): -70.2786 -70.2786 -70.2784 -70.2784 -70.2763 -70.2763 -70.2763 -70.2763 -40.0471 -40.0471 -40.0470 -40.0470 -40.0470 -40.0470 -40.0465 -40.0465 -38.8669 -38.8669 -38.8665 -38.8665 -38.8664 -38.8664 -38.8663 -38.8663 -38.8158 -38.8158 -38.8158 -38.8158 -38.8154 -38.8154 -38.8153 -38.8153 -7.6326 -7.6326 -7.1024 -7.1024 -6.9727 -6.9727 -6.9725 -6.9725 -3.4116 -3.4116 -3.4065 -3.4065 -3.3716 -3.3716 -3.0398 -3.0398 2.1224 2.1224 2.2097 2.2097 2.3109 2.3109 2.4202 2.4202 3.0182 3.0182 3.1592 3.1592 3.2061 3.2061 3.4812 3.4812 3.7812 3.7812 4.0522 4.0522 4.2884 4.2884 4.4982 4.4982 4.7442 4.7442 4.9423 4.9423 5.1307 5.1307 5.3246 5.3246 5.4687 5.4687 5.4921 5.4921 5.5495 5.5495 5.9109 5.9109 7.5485 7.5485 7.5829 7.5829 7.6325 7.6325 7.7728 7.7728 7.7918 7.7918 7.8332 7.8332 7.8698 7.8698 7.9711 7.9711 7.9904 7.9904 8.0167 8.0167 8.0211 8.0211 8.0487 8.0487 8.8625 8.8625 8.9671 8.9671 9.0119 9.0119 9.7331 9.7331 9.8660 9.8660 9.8962 9.8962 10.0957 10.0957 10.2067 10.2067 10.2824 10.2824 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 0.9998 0.9998 0.7511 0.7511 0.4230 0.4230 0.0957 0.0957 0.0712 0.0712 0.0100 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 18464 PWs) bands (ev): -70.2784 -70.2784 -70.2784 -70.2784 -70.2746 -70.2746 -70.2746 -70.2746 -40.0470 -40.0470 -40.0470 -40.0470 -40.0467 -40.0467 -40.0467 -40.0467 -38.8666 -38.8666 -38.8666 -38.8666 -38.8664 -38.8664 -38.8664 -38.8664 -38.8157 -38.8157 -38.8157 -38.8157 -38.8154 -38.8154 -38.8154 -38.8154 -7.3746 -7.3746 -7.3746 -7.3746 -6.9592 -6.9592 -6.9592 -6.9592 -3.4085 -3.4085 -3.4085 -3.4085 -3.2410 -3.2410 -3.2410 -3.2410 1.9551 1.9551 1.9551 1.9551 2.2515 2.2515 2.2515 2.2515 3.0043 3.0043 3.0043 3.0043 3.6231 3.6231 3.6231 3.6231 3.8974 3.8974 3.8974 3.8974 4.1956 4.1956 4.1956 4.1956 5.2771 5.2771 5.2771 5.2771 5.5767 5.5767 5.5767 5.5767 5.6188 5.6188 5.6188 5.6188 5.7000 5.7000 5.7000 5.7000 7.5970 7.5970 7.5970 7.5970 7.7481 7.7481 7.7481 7.7481 7.8777 7.8777 7.8777 7.8777 7.9189 7.9189 7.9189 7.9189 8.0232 8.0232 8.0232 8.0232 8.0483 8.0483 8.0483 8.0483 8.9083 8.9083 8.9083 8.9083 9.3187 9.3187 9.3187 9.3187 9.3549 9.3549 9.3549 9.3549 10.0258 10.0258 10.0258 10.0258 10.5246 10.5248 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 0.9997 0.9997 0.9997 0.9997 0.9929 0.9929 0.9929 0.9929 0.0615 0.0615 0.0615 0.0615 0.0103 0.0103 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 18473 PWs) bands (ev): -70.2777 -70.2777 -70.2770 -70.2770 -70.2770 -70.2770 -70.2750 -70.2750 -40.0470 -40.0470 -40.0470 -40.0470 -40.0469 -40.0469 -40.0466 -40.0466 -38.8668 -38.8668 -38.8665 -38.8665 -38.8664 -38.8664 -38.8663 -38.8663 -38.8157 -38.8157 -38.8157 -38.8157 -38.8154 -38.8154 -38.8153 -38.8153 -7.5383 -7.5383 -7.0703 -7.0703 -7.0700 -7.0700 -6.9773 -6.9773 -3.4305 -3.4305 -3.3972 -3.3972 -3.3739 -3.3739 -3.1368 -3.1368 1.9109 1.9109 2.1105 2.1105 2.2834 2.2834 2.4060 2.4060 3.0279 3.0279 3.1856 3.1856 3.2457 3.2457 3.4367 3.4367 3.7837 3.7837 4.1231 4.1231 4.2314 4.2314 4.2788 4.2788 5.0694 5.0694 5.2178 5.2178 5.2779 5.2779 5.5330 5.5330 5.6046 5.6046 5.6233 5.6233 5.6794 5.6794 6.1716 6.1716 7.6213 7.6213 7.6581 7.6581 7.6919 7.6919 7.7609 7.7609 7.8139 7.8139 7.8465 7.8465 7.8526 7.8526 7.9381 7.9381 7.9736 7.9736 7.9789 7.9789 7.9973 7.9973 8.0388 8.0388 8.8239 8.8239 8.8578 8.8578 9.0357 9.0357 9.5036 9.5036 9.6689 9.6689 9.6842 9.6842 9.8713 9.8713 9.9017 9.9017 10.3981 10.3981 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 0.9999 0.9999 0.9717 0.9717 0.7154 0.7154 0.6297 0.6297 0.3064 0.3064 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 18506 PWs) bands (ev): -70.2791 -70.2791 -70.2791 -70.2791 -70.2760 -70.2760 -70.2760 -70.2760 -40.0470 -40.0470 -40.0470 -40.0470 -40.0468 -40.0468 -40.0468 -40.0468 -38.8667 -38.8667 -38.8667 -38.8667 -38.8664 -38.8664 -38.8664 -38.8664 -38.8157 -38.8157 -38.8157 -38.8157 -38.8154 -38.8154 -38.8154 -38.8154 -7.3061 -7.3061 -7.3061 -7.3061 -7.0098 -7.0098 -7.0098 -7.0098 -3.4147 -3.4147 -3.4147 -3.4147 -3.3081 -3.3081 -3.3081 -3.3081 1.9198 1.9198 1.9198 1.9198 2.2667 2.2667 2.2667 2.2667 2.9015 2.9015 2.9015 2.9015 3.6870 3.6870 3.6870 3.6870 3.9612 3.9612 3.9612 3.9612 4.1013 4.1013 4.1013 4.1013 5.3434 5.3434 5.3434 5.3434 5.5264 5.5264 5.5264 5.5264 5.8540 5.8540 5.8540 5.8540 6.1123 6.1123 6.1123 6.1123 7.6032 7.6032 7.6032 7.6032 7.7602 7.7602 7.7602 7.7602 7.8142 7.8142 7.8142 7.8142 7.9209 7.9209 7.9209 7.9209 7.9600 7.9600 7.9600 7.9600 8.0262 8.0262 8.0262 8.0262 8.8691 8.8691 8.8691 8.8691 9.1223 9.1223 9.1223 9.1223 9.3576 9.3576 9.3576 9.3576 9.6407 9.6407 9.6407 9.6407 10.6055 10.6055 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 0.9918 0.9918 0.9918 0.9918 0.8725 0.8725 0.8725 0.8725 0.0502 0.0502 0.0502 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 18528 PWs) bands (ev): -70.2782 -70.2782 -70.2782 -70.2782 -70.2782 -70.2782 -70.2782 -70.2782 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -38.8667 -38.8667 -38.8667 -38.8667 -38.8665 -38.8665 -38.8665 -38.8665 -38.8157 -38.8157 -38.8157 -38.8157 -38.8155 -38.8155 -38.8155 -38.8155 -7.1491 -7.1491 -7.1491 -7.1491 -7.1491 -7.1491 -7.1491 -7.1491 -3.3969 -3.3969 -3.3969 -3.3969 -3.3965 -3.3965 -3.3965 -3.3965 1.9939 1.9939 1.9939 1.9939 1.9974 1.9974 1.9974 1.9974 3.3883 3.3883 3.3883 3.3883 3.3904 3.3904 3.3904 3.3904 3.9798 3.9798 3.9798 3.9798 3.9841 3.9841 3.9841 3.9841 5.4951 5.4951 5.4951 5.4951 5.4958 5.4958 5.4958 5.4958 6.2567 6.2567 6.2567 6.2567 6.2568 6.2568 6.2568 6.2568 7.6662 7.6662 7.6662 7.6662 7.6917 7.6917 7.6917 7.6917 7.8631 7.8631 7.8631 7.8631 7.8795 7.8795 7.8795 7.8795 7.9825 7.9825 7.9825 7.9825 7.9977 7.9977 7.9977 7.9977 8.9051 8.9051 8.9051 8.9051 8.9084 8.9084 8.9084 8.9084 9.3188 9.3188 9.3188 9.3188 9.3193 9.3193 9.3193 9.3193 10.6285 10.6307 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 0.9999 0.9999 0.9999 0.9999 0.9996 0.9996 0.9996 0.9996 0.5670 0.5670 0.5670 0.5670 0.2997 0.2997 0.2997 0.2997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 18484 PWs) bands (ev): -70.2784 -70.2784 -70.2765 -70.2765 -70.2765 -70.2765 -70.2765 -70.2765 -40.0470 -40.0470 -40.0469 -40.0469 -40.0469 -40.0469 -40.0467 -40.0467 -38.8668 -38.8668 -38.8665 -38.8665 -38.8664 -38.8664 -38.8664 -38.8664 -38.8157 -38.8157 -38.8157 -38.8157 -38.8155 -38.8155 -38.8153 -38.8153 -7.4538 -7.4538 -7.0560 -7.0560 -7.0538 -7.0538 -7.0537 -7.0537 -3.4432 -3.4432 -3.4427 -3.4427 -3.3767 -3.3767 -3.2283 -3.2283 1.8172 1.8172 2.2711 2.2711 2.2743 2.2743 2.3379 2.3379 2.9813 2.9813 2.9970 2.9970 3.2240 3.2240 3.6690 3.6690 3.6762 3.6762 4.1420 4.1420 4.1620 4.1620 4.1708 4.1708 5.3211 5.3211 5.4340 5.4340 5.4377 5.4377 5.6443 5.6443 5.7222 5.7222 5.7267 5.7267 6.0648 6.0648 6.0898 6.0898 7.6560 7.6560 7.7481 7.7481 7.7694 7.7694 7.7734 7.7734 7.8058 7.8058 7.8096 7.8096 7.8665 7.8665 7.8725 7.8725 7.9522 7.9522 7.9585 7.9585 7.9762 7.9762 8.0283 8.0283 8.7347 8.7347 8.9380 8.9380 8.9397 8.9397 9.3858 9.3858 9.4404 9.4404 9.4441 9.4441 9.7010 9.7010 9.7140 9.7140 10.3271 10.3271 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 0.9998 0.9998 0.9998 0.9998 0.9236 0.9236 0.8844 0.8844 0.6749 0.6749 0.0432 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 18478 PWs) bands (ev): -70.2770 -70.2770 -70.2770 -70.2770 -70.2767 -70.2767 -70.2767 -70.2767 -40.0470 -40.0470 -40.0470 -40.0470 -40.0468 -40.0468 -40.0468 -40.0468 -38.8667 -38.8667 -38.8665 -38.8665 -38.8664 -38.8664 -38.8664 -38.8664 -38.8157 -38.8157 -38.8156 -38.8156 -38.8155 -38.8155 -38.8153 -38.8153 -7.2508 -7.2508 -7.2507 -7.2507 -7.0386 -7.0386 -7.0386 -7.0386 -3.4546 -3.4546 -3.4545 -3.4545 -3.3663 -3.3663 -3.3656 -3.3656 1.9187 1.9187 1.9199 1.9199 2.5048 2.5048 2.5055 2.5055 2.7070 2.7070 2.7129 2.7129 3.6868 3.6868 3.6882 3.6882 3.7960 3.7960 3.7981 3.7981 4.1089 4.1089 4.1200 4.1200 5.5416 5.5416 5.5462 5.5462 5.7991 5.7991 5.8007 5.8007 5.8880 5.8880 5.8943 5.8943 6.1607 6.1607 6.1609 6.1609 7.6813 7.6813 7.6936 7.6936 7.7352 7.7352 7.7521 7.7521 7.8119 7.8119 7.8122 7.8122 7.8701 7.8701 7.8827 7.8827 7.9283 7.9283 7.9304 7.9304 7.9939 7.9939 7.9984 7.9984 8.8448 8.8448 8.8477 8.8477 9.0630 9.0630 9.0639 9.0639 9.2349 9.2349 9.2492 9.2492 9.4797 9.4797 9.4879 9.4879 10.5967 10.5994 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 0.9998 0.9998 0.9995 0.9995 0.9859 0.9859 0.9837 0.9837 0.3606 0.3606 0.2885 0.2885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 18468 PWs) bands (ev): -70.2766 -70.2766 -70.2766 -70.2766 -70.2766 -70.2766 -70.2766 -70.2766 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -38.8668 -38.8668 -38.8665 -38.8665 -38.8664 -38.8664 -38.8664 -38.8664 -38.8157 -38.8157 -38.8157 -38.8157 -38.8156 -38.8156 -38.8153 -38.8153 -7.1314 -7.1314 -7.1313 -7.1313 -7.1313 -7.1313 -7.1313 -7.1313 -3.4587 -3.4587 -3.4587 -3.4587 -3.4586 -3.4586 -3.4581 -3.4581 2.1623 2.1623 2.1684 2.1684 2.1686 2.1686 2.1710 2.1710 3.1448 3.1448 3.1474 3.1474 3.1527 3.1527 3.1570 3.1570 3.9989 3.9989 4.0001 4.0001 4.0011 4.0011 4.0207 4.0207 5.8021 5.8021 5.8062 5.8062 5.8070 5.8070 5.8095 5.8095 6.2301 6.2301 6.2324 6.2324 6.2356 6.2356 6.2410 6.2410 7.6598 7.6598 7.6602 7.6602 7.6770 7.6770 7.6841 7.6841 7.7919 7.7919 7.8001 7.8001 7.8041 7.8041 7.8169 7.8169 7.9235 7.9235 7.9470 7.9470 7.9494 7.9494 7.9582 7.9582 8.8488 8.8488 8.8508 8.8508 8.8545 8.8545 8.8652 8.8652 9.2352 9.2352 9.2413 9.2413 9.2431 9.2431 9.2435 9.2435 10.8687 10.8709 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 0.9901 0.9901 0.9468 0.9468 0.9369 0.9369 0.8867 0.8867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 18504 PWs) bands (ev): -70.2776 -70.2776 -70.2776 -70.2776 -70.2776 -70.2776 -70.2776 -70.2776 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -40.0469 -38.8668 -38.8668 -38.8664 -38.8664 -38.8664 -38.8664 -38.8664 -38.8664 -38.8157 -38.8157 -38.8157 -38.8157 -38.8157 -38.8157 -38.8152 -38.8152 -7.1132 -7.1132 -7.1131 -7.1131 -7.1131 -7.1131 -7.1131 -7.1131 -3.5197 -3.5197 -3.5197 -3.5197 -3.5197 -3.5197 -3.5190 -3.5190 2.4537 2.4537 2.4724 2.4724 2.4724 2.4724 2.4724 2.4724 2.7963 2.7963 2.8062 2.8062 2.8062 2.8062 2.8062 2.8062 3.9999 3.9999 3.9999 3.9999 3.9999 3.9999 4.0236 4.0236 6.1916 6.1916 6.1979 6.1979 6.1979 6.1979 6.1979 6.1979 6.2445 6.2445 6.2445 6.2445 6.2445 6.2445 6.2740 6.2740 7.5692 7.5692 7.5692 7.5692 7.5692 7.5692 7.5919 7.5919 7.6834 7.6834 7.6863 7.6863 7.6863 7.6863 7.6863 7.6863 7.8691 7.8691 7.8953 7.8953 7.8953 7.8953 7.8953 7.8953 8.7095 8.7095 8.7095 8.7095 8.7095 8.7095 8.7315 8.7315 9.1974 9.1974 9.2126 9.2126 9.2126 9.2126 9.2126 9.2126 11.1514 11.1541 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 0.9998 0.9998 0.9987 0.9987 0.9987 0.9987 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 18506 PWs) bands (ev): -70.2791 -70.2791 -70.2791 -70.2791 -70.2760 -70.2760 -70.2760 -70.2760 -40.0470 -40.0470 -40.0470 -40.0470 -40.0468 -40.0468 -40.0468 -40.0468 -38.8667 -38.8667 -38.8666 -38.8666 -38.8665 -38.8665 -38.8664 -38.8664 -38.8157 -38.8157 -38.8156 -38.8156 -38.8156 -38.8156 -38.8154 -38.8154 -7.3062 -7.3062 -7.3062 -7.3062 -7.0097 -7.0097 -7.0097 -7.0097 -3.4262 -3.4262 -3.4259 -3.4259 -3.2963 -3.2963 -3.2954 -3.2954 1.8493 1.8493 1.8496 1.8496 2.3007 2.3007 2.3040 2.3040 3.1091 3.1091 3.1221 3.1221 3.4558 3.4558 3.4754 3.4754 3.8970 3.8970 3.9051 3.9051 4.2040 4.2040 4.2105 4.2105 5.2862 5.2862 5.2978 5.2978 5.5780 5.5780 5.5851 5.5851 5.8385 5.8385 5.8389 5.8389 6.0695 6.0695 6.0702 6.0702 7.6941 7.6941 7.7021 7.7021 7.7525 7.7525 7.7593 7.7593 7.8408 7.8408 7.8428 7.8428 7.8835 7.8835 7.8897 7.8897 7.9598 7.9598 7.9752 7.9752 7.9982 7.9982 8.0058 8.0058 8.8864 8.8864 8.8914 8.8914 9.1645 9.1645 9.1682 9.1682 9.3177 9.3177 9.3252 9.3252 9.7504 9.7504 9.7582 9.7582 10.4201 10.4227 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 0.9995 0.9995 0.9992 0.9992 0.8742 0.8742 0.6912 0.6912 0.2923 0.2923 0.1909 0.1909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.9862 ev ! total energy = -986.72524135 Ry Harris-Foulkes estimate = -986.72524136 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -570.77145986 Ry hartree contribution = 321.33740474 Ry xc contribution = -130.71076332 Ry ewald contribution = -606.57722653 Ry smearing contrib. (-TS) = -0.00319638 Ry convergence has been achieved in 12 iterations Writing output data file MnS2.save init_run : 4.24s CPU 4.36s WALL ( 1 calls) electrons : 171.14s CPU 172.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.94s CPU 4.00s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 149.92s CPU 150.84s WALL ( 12 calls) sum_band : 19.50s CPU 19.65s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 1.64s CPU 1.67s WALL ( 13 calls) mix_rho : 0.06s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.27s WALL ( 275 calls) cegterg : 145.65s CPU 146.54s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.29s WALL ( 132 calls) addusdens : 0.34s CPU 0.34s WALL ( 12 calls) Called by *egterg: h_psi : 94.54s CPU 95.32s WALL ( 594 calls) s_psi : 5.25s CPU 5.27s WALL ( 594 calls) g_psi : 0.12s CPU 0.10s WALL ( 451 calls) cdiaghg : 35.93s CPU 36.09s WALL ( 583 calls) cegterg:over : 5.41s CPU 5.42s WALL ( 451 calls) cegterg:upda : 3.45s CPU 3.43s WALL ( 451 calls) cegterg:last : 1.38s CPU 1.36s WALL ( 132 calls) cdiaghg:chol : 1.20s CPU 1.24s WALL ( 583 calls) cdiaghg:inve : 1.00s CPU 1.01s WALL ( 583 calls) cdiaghg:para : 3.22s CPU 3.15s WALL ( 1166 calls) Called by h_psi: h_psi:vloc : 82.38s CPU 83.13s WALL ( 594 calls) h_psi:vnl : 12.04s CPU 12.05s WALL ( 594 calls) add_vuspsi : 5.99s CPU 5.94s WALL ( 594 calls) General routines calbec : 8.24s CPU 8.32s WALL ( 726 calls) fft : 0.23s CPU 0.23s WALL ( 243 calls) fftw : 95.83s CPU 96.70s WALL ( 219448 calls) Parallel routines fft_scatter : 77.45s CPU 78.22s WALL ( 219691 calls) PWSCF : 3m 4.24s CPU 3m 7.03s WALL This run was terminated on: 7:48:18 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=