Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:48:56 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 28 8 1218 1218 186 Max 29 29 9 1227 1227 193 Sum 1039 1039 301 44073 44073 6767 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 455.1220 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 6.859705 celldm(2)= 1.000000 celldm(3)= 1.628099 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.628099 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.614213 ) PseudoPot. # 1 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 PseudoPot. # 2 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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 0.8140496 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8140496 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8140496 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8140496 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 ) ( 0.8140496 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 0.8140496 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 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 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8140496 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8140496 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8140496 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8140496 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8140496 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8140496 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1535533), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3071066), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1535533), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3071066), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1535533), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3071066), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1535533), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3071066), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1535533), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3071066), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1535533), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3071066), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1535533), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3071066), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1535533), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3071066), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1535533), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3071066), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1535533), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3071066), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 44073 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 316, 50) NL pseudopotentials 0.23 Mb ( 158, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1227) G-vector shells 0.00 Mb ( 576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 316, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.15 Mb ( 96, 2, 50) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 41.99881, renormalised to 42.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 23.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6.6 secs total energy = -451.12966521 Ry Harris-Foulkes estimate = -451.41804494 Ry estimated scf accuracy < 0.41062022 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.2 secs total energy = -450.75312604 Ry Harris-Foulkes estimate = -451.66028253 Ry estimated scf accuracy < 3.40086377 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.6 secs total energy = -451.28163572 Ry Harris-Foulkes estimate = -451.32035568 Ry estimated scf accuracy < 0.16483173 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.9 secs total energy = -451.29083861 Ry Harris-Foulkes estimate = -451.29487136 Ry estimated scf accuracy < 0.01832376 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18.6 secs total energy = -451.29426016 Ry Harris-Foulkes estimate = -451.29470248 Ry estimated scf accuracy < 0.00135502 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 3.2 total cpu time spent up to now is 21.4 secs total energy = -451.29455584 Ry Harris-Foulkes estimate = -451.29460945 Ry estimated scf accuracy < 0.00018556 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 3.6 total cpu time spent up to now is 24.2 secs total energy = -451.29458385 Ry Harris-Foulkes estimate = -451.29458445 Ry estimated scf accuracy < 0.00000197 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-09, avg # of iterations = 3.6 total cpu time spent up to now is 27.4 secs total energy = -451.29458509 Ry Harris-Foulkes estimate = -451.29458510 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-11, avg # of iterations = 4.6 total cpu time spent up to now is 31.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5515 PWs) bands (ev): -66.6372 -66.6372 -66.6324 -66.6324 -36.4503 -36.4503 -36.4239 -36.4239 -35.3121 -35.3121 -35.2696 -35.2696 -35.1562 -35.1562 -35.1484 -35.1484 -3.4590 -3.4590 -1.9179 -1.9179 4.7914 4.7914 7.8400 7.8400 7.9878 7.9878 9.7931 9.7931 10.3135 10.3135 10.7052 10.7052 10.7097 10.7097 10.7707 10.7707 10.8494 10.8494 10.8637 10.8637 10.9196 10.9196 11.7439 11.7439 11.7767 11.7767 12.7017 12.7017 14.5435 14.5435 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 0.9979 0.9979 0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1536 ( 5492 PWs) bands (ev): -66.6367 -66.6367 -66.6296 -66.6296 -36.4462 -36.4462 -36.4276 -36.4276 -35.3060 -35.3060 -35.2760 -35.2760 -35.1551 -35.1551 -35.1495 -35.1495 -3.2831 -3.2831 -2.2154 -2.2154 5.4447 5.4447 8.0369 8.0369 8.1852 8.1852 8.9115 8.9115 9.5157 9.5157 9.6686 9.6686 10.6764 10.6764 10.8360 10.8360 10.8381 10.8381 11.4321 11.4321 11.4414 11.4414 12.1626 12.1626 12.1834 12.1834 12.2942 12.2942 14.2314 14.2314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3071 ( 5468 PWs) bands (ev): -66.6310 -66.6310 -66.6310 -66.6310 -36.4367 -36.4367 -36.4367 -36.4367 -35.2911 -35.2911 -35.2911 -35.2911 -35.1522 -35.1522 -35.1522 -35.1522 -2.8052 -2.8052 -2.8052 -2.8052 7.0462 7.0462 7.0462 7.0462 8.6117 8.6117 8.6117 8.6117 8.7610 8.7610 8.7610 8.7610 11.1364 11.1364 11.1364 11.1364 11.1413 11.1413 11.1413 11.1413 11.3019 11.3019 11.3019 11.3019 13.3544 13.3544 13.3544 13.3544 13.4909 13.4909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5489 PWs) bands (ev): -66.6374 -66.6374 -66.6278 -66.6278 -36.4505 -36.4505 -36.4244 -36.4244 -35.3122 -35.3122 -35.2699 -35.2699 -35.1573 -35.1573 -35.1492 -35.1492 -3.3033 -3.3033 -1.8697 -1.8697 5.0093 5.0093 7.6505 7.6505 7.9417 7.9417 8.9415 8.9415 9.6708 9.6708 9.8583 9.8583 10.0269 10.0269 10.9979 10.9979 11.1604 11.1604 11.4427 11.4427 11.5699 11.5699 11.7563 11.7563 12.1787 12.1787 12.6853 12.6853 13.7513 13.7513 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1536 ( 5501 PWs) bands (ev): -66.6365 -66.6365 -66.6306 -66.6306 -36.4466 -36.4466 -36.4281 -36.4281 -35.3062 -35.3062 -35.2763 -35.2763 -35.1561 -35.1561 -35.1505 -35.1505 -3.1363 -3.1363 -2.1397 -2.1397 5.5723 5.5723 7.8545 7.8545 8.1228 8.1228 8.3111 8.3111 9.0985 9.0985 9.3662 9.3662 10.5691 10.5691 10.9233 10.9233 11.3287 11.3287 11.4453 11.4453 11.4980 11.4980 12.0246 12.0246 12.2430 12.2430 12.3468 12.3468 13.6211 13.6211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3071 ( 5502 PWs) bands (ev): -66.6334 -66.6334 -66.6334 -66.6334 -36.4372 -36.4372 -36.4372 -36.4372 -35.2915 -35.2915 -35.2915 -35.2915 -35.1533 -35.1533 -35.1533 -35.1533 -2.6861 -2.6861 -2.6861 -2.6861 6.8986 6.8986 6.8986 6.8986 8.4232 8.4232 8.4232 8.4232 8.6447 8.6447 8.6447 8.6447 11.0115 11.0115 11.0115 11.0115 11.1677 11.1677 11.1677 11.1677 11.5491 11.5491 11.5491 11.5491 12.9349 12.9349 12.9349 12.9349 13.3761 13.3761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5515 PWs) bands (ev): -66.6383 -66.6383 -66.6301 -66.6301 -36.4514 -36.4514 -36.4256 -36.4256 -35.3128 -35.3128 -35.2707 -35.2707 -35.1600 -35.1600 -35.1517 -35.1517 -2.8765 -2.8765 -1.7599 -1.7599 5.6250 5.6250 6.8776 6.8776 7.3895 7.3895 7.9271 7.9271 8.7984 8.7984 9.1552 9.1552 9.9383 9.9383 11.2219 11.2219 11.3969 11.3969 11.4890 11.4890 11.7572 11.7572 11.7961 11.7961 12.5529 12.5529 12.8835 12.8835 13.2334 13.2334 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 0.9945 0.9945 0.9127 0.9127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1536 ( 5493 PWs) bands (ev): -66.6342 -66.6342 -66.6301 -66.6301 -36.4474 -36.4474 -36.4292 -36.4292 -35.3068 -35.3068 -35.2770 -35.2770 -35.1587 -35.1587 -35.1528 -35.1528 -2.7377 -2.7377 -1.9548 -1.9548 5.8217 5.8217 6.8871 6.8871 7.4444 7.4444 8.0681 8.0681 8.6567 8.6567 8.9279 8.9279 10.2420 10.2420 11.1614 11.1614 11.2270 11.2270 11.5578 11.5578 11.7237 11.7237 12.2791 12.2791 12.3731 12.3731 12.5030 12.5030 13.1333 13.1333 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3071 ( 5500 PWs) bands (ev): -66.6325 -66.6325 -66.6325 -66.6325 -36.4382 -36.4382 -36.4382 -36.4382 -35.2922 -35.2922 -35.2922 -35.2922 -35.1558 -35.1558 -35.1558 -35.1558 -2.3734 -2.3734 -2.3734 -2.3734 6.3251 6.3251 6.3251 6.3251 8.1685 8.1685 8.1685 8.1685 8.4639 8.4639 8.4639 8.4639 10.7489 10.7489 10.7489 10.7489 11.3149 11.3149 11.3149 11.3149 11.9185 11.9185 11.9185 11.9185 12.5979 12.5979 12.5979 12.5979 13.1990 13.1990 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 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5505 PWs) bands (ev): -66.6338 -66.6338 -66.6315 -66.6315 -36.4522 -36.4522 -36.4267 -36.4267 -35.3134 -35.3134 -35.2714 -35.2714 -35.1624 -35.1624 -35.1540 -35.1540 -2.3187 -2.3187 -1.6963 -1.6963 5.5419 5.5419 6.5013 6.5013 6.7983 6.7983 7.8755 7.8755 8.1027 8.1027 8.7660 8.7660 9.8150 9.8150 11.3334 11.3334 11.4237 11.4237 11.6197 11.6197 11.7463 11.7463 11.8478 11.8478 12.2642 12.2642 12.4878 12.4878 13.7581 13.7581 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 0.9976 0.9976 0.1896 0.1896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1536 ( 5509 PWs) bands (ev): -66.6342 -66.6342 -66.6318 -66.6318 -36.4483 -36.4483 -36.4303 -36.4303 -35.3075 -35.3075 -35.2778 -35.2778 -35.1612 -35.1612 -35.1552 -35.1552 -2.2313 -2.2313 -1.7910 -1.7910 5.4605 5.4605 6.0426 6.0426 7.3996 7.3996 7.9815 7.9815 8.2146 8.2146 8.6080 8.6080 10.0558 10.0558 11.1120 11.1120 11.4580 11.4580 11.7151 11.7151 11.7444 11.7444 12.0919 12.0919 12.1345 12.1345 12.6143 12.6143 13.6981 13.6981 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 0.9998 0.9998 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3071 ( 5514 PWs) bands (ev): -66.6334 -66.6334 -66.6334 -66.6334 -36.4392 -36.4392 -36.4392 -36.4392 -35.2929 -35.2929 -35.2929 -35.2929 -35.1582 -35.1582 -35.1582 -35.1582 -2.0148 -2.0148 -2.0148 -2.0148 5.5845 5.5845 5.5845 5.5845 8.0447 8.0447 8.0447 8.0447 8.2937 8.2937 8.2937 8.2937 10.6161 10.6161 10.6161 10.6161 11.5891 11.5891 11.5891 11.5891 11.8697 11.8697 11.8697 11.8697 12.8959 12.8959 12.8959 12.8959 13.0485 13.0485 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 0.0446 0.0446 0.0446 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5506 PWs) bands (ev): -66.6327 -66.6327 -66.6325 -66.6325 -36.4526 -36.4526 -36.4272 -36.4272 -35.3137 -35.3137 -35.2717 -35.2717 -35.1634 -35.1634 -35.1549 -35.1549 -1.9309 -1.9309 -1.7913 -1.7913 4.9834 4.9834 6.5807 6.5807 7.3954 7.3954 7.3987 7.3987 7.8504 7.8504 8.6588 8.6588 9.7260 9.7260 11.2177 11.2177 11.4654 11.4654 11.6542 11.6542 11.7113 11.7113 11.9158 11.9158 12.0693 12.0693 12.4753 12.4753 13.7788 13.7788 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 0.9998 0.9998 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1536 ( 5506 PWs) bands (ev): -66.6334 -66.6334 -66.6318 -66.6318 -36.4487 -36.4487 -36.4308 -36.4308 -35.3078 -35.3078 -35.2781 -35.2781 -35.1622 -35.1622 -35.1562 -35.1562 -1.9044 -1.9044 -1.8049 -1.8049 5.0011 5.0011 5.9070 5.9070 7.6325 7.6325 7.8660 7.8660 8.0029 8.0029 8.5073 8.5073 9.9984 9.9984 11.1088 11.1088 11.6885 11.6885 11.7308 11.7308 11.7509 11.7509 11.9538 11.9538 11.9825 11.9825 12.7085 12.7085 13.8024 13.8024 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 0.9992 0.9992 0.9966 0.9966 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3071 ( 5524 PWs) bands (ev): -66.6342 -66.6342 -66.6342 -66.6342 -36.4396 -36.4396 -36.4396 -36.4396 -35.2932 -35.2932 -35.2932 -35.2932 -35.1592 -35.1592 -35.1592 -35.1592 -1.8482 -1.8482 -1.8482 -1.8482 5.2517 5.2517 5.2517 5.2517 7.9936 7.9936 7.9936 7.9936 8.2246 8.2246 8.2246 8.2246 10.6200 10.6200 10.6200 10.6200 11.7622 11.7622 11.7622 11.7622 11.8384 11.8384 11.8384 11.8384 12.7046 12.7046 12.7046 12.7046 13.3980 13.3980 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 0.9921 0.9921 0.9921 0.9921 0.3185 0.3185 0.3185 0.3185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5510 PWs) bands (ev): -66.6377 -66.6377 -66.6304 -66.6304 -36.4512 -36.4512 -36.4253 -36.4253 -35.3127 -35.3127 -35.2705 -35.2705 -35.1592 -35.1592 -35.1510 -35.1510 -3.0115 -3.0115 -1.7895 -1.7895 5.4266 5.4266 7.2922 7.2922 7.7088 7.7088 7.8994 7.8994 8.9313 8.9313 9.0906 9.0906 10.1149 10.1149 11.1594 11.1594 11.4595 11.4595 11.5387 11.5387 11.7088 11.7088 11.7445 11.7445 12.6184 12.6184 12.9523 12.9523 13.4167 13.4167 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 0.9998 0.9998 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1536 ( 5500 PWs) bands (ev): -66.6364 -66.6364 -66.6296 -66.6296 -36.4472 -36.4472 -36.4289 -36.4289 -35.3066 -35.3066 -35.2768 -35.2768 -35.1580 -35.1580 -35.1521 -35.1521 -2.8630 -2.8630 -2.0085 -2.0085 5.7739 5.7739 7.3494 7.3494 7.5745 7.5745 8.0287 8.0287 8.7372 8.7372 8.8876 8.8876 10.5361 10.5361 10.9160 10.9160 11.3113 11.3113 11.4857 11.4857 11.7424 11.7424 12.2277 12.2277 12.3787 12.3787 12.5049 12.5049 13.1708 13.1708 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3071 ( 5510 PWs) bands (ev): -66.6337 -66.6337 -66.6337 -66.6337 -36.4379 -36.4379 -36.4379 -36.4379 -35.2920 -35.2920 -35.2920 -35.2920 -35.1551 -35.1551 -35.1551 -35.1551 -2.4697 -2.4697 -2.4691 -2.4691 6.5473 6.5473 6.5484 6.5484 8.2094 8.2094 8.2582 8.2582 8.4088 8.4088 8.4687 8.4687 10.9079 10.9079 10.9394 10.9394 11.1474 11.1474 11.1677 11.1677 11.8659 11.8659 11.8967 11.8967 12.4782 12.4782 12.5001 12.5001 13.3071 13.3071 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 0.0581 0.0581 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5489 PWs) bands (ev): -66.6335 -66.6335 -66.6296 -66.6296 -36.4520 -36.4520 -36.4264 -36.4264 -35.3132 -35.3132 -35.2712 -35.2712 -35.1617 -35.1617 -35.1533 -35.1533 -2.5153 -2.5153 -1.6933 -1.6933 6.1524 6.1524 6.2452 6.2452 6.8906 6.8906 7.7085 7.7085 8.2894 8.2894 8.4404 8.4404 10.2332 10.2332 11.3834 11.3834 11.4617 11.4617 11.6505 11.6505 11.7592 11.7592 11.7875 11.7875 12.4313 12.4313 12.8013 12.8013 13.5755 13.5755 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 0.9937 0.9937 0.9517 0.9517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1536 ( 5495 PWs) bands (ev): -66.6333 -66.6333 -66.6306 -66.6306 -36.4481 -36.4481 -36.4300 -36.4300 -35.3073 -35.3073 -35.2775 -35.2775 -35.1605 -35.1605 -35.1545 -35.1545 -2.4062 -2.4062 -1.8264 -1.8264 5.8822 5.8822 6.2410 6.2410 7.3644 7.3644 7.8246 7.8246 8.2263 8.2263 8.4136 8.4136 10.4464 10.4464 11.0877 11.0877 11.3222 11.3222 11.6222 11.6222 11.7639 11.7639 12.1237 12.1237 12.2935 12.2935 12.7402 12.7402 13.1321 13.1321 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 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3071 ( 5490 PWs) bands (ev): -66.6315 -66.6315 -66.6315 -66.6315 -36.4389 -36.4389 -36.4388 -36.4388 -35.2926 -35.2926 -35.2926 -35.2926 -35.1575 -35.1575 -35.1574 -35.1574 -2.1290 -2.1290 -2.1274 -2.1274 5.9458 5.9458 5.9464 5.9464 7.9379 7.9379 7.9666 7.9666 8.2112 8.2112 8.2222 8.2222 10.7778 10.7778 10.7921 10.7921 11.3693 11.3693 11.3744 11.3744 11.9240 11.9240 11.9455 11.9455 12.4295 12.4295 12.4468 12.4468 13.3625 13.3625 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 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5502 PWs) bands (ev): -66.6335 -66.6335 -66.6310 -66.6310 -36.4526 -36.4526 -36.4272 -36.4272 -35.3136 -35.3136 -35.2717 -35.2717 -35.1635 -35.1635 -35.1549 -35.1549 -2.0183 -2.0183 -1.7051 -1.7051 5.2361 5.2361 6.5867 6.5867 7.0598 7.0598 7.6935 7.6935 7.7467 7.7467 7.9686 7.9686 10.3085 10.3085 11.3037 11.3037 11.5196 11.5196 11.6234 11.6234 11.6960 11.6960 11.9157 11.9157 12.0983 12.0983 12.6242 12.6242 13.6431 13.6432 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 0.9999 0.9999 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1536 ( 5504 PWs) bands (ev): -66.6325 -66.6325 -66.6323 -66.6323 -36.4487 -36.4487 -36.4308 -36.4308 -35.3077 -35.3077 -35.2781 -35.2781 -35.1622 -35.1622 -35.1562 -35.1562 -1.9692 -1.9692 -1.7470 -1.7470 5.2520 5.2520 6.0123 6.0123 7.4116 7.4116 7.8017 7.8017 7.8696 7.8696 8.0809 8.0809 10.4195 10.4195 11.1376 11.1376 11.4931 11.4931 11.7111 11.7111 11.8206 11.8206 11.9493 11.9493 12.0080 12.0080 12.9001 12.9001 13.1436 13.1436 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 0.9998 0.9998 0.6340 0.6340 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3071 ( 5512 PWs) bands (ev): -66.6331 -66.6331 -66.6331 -66.6331 -36.4396 -36.4396 -36.4396 -36.4396 -35.2932 -35.2932 -35.2931 -35.2931 -35.1593 -35.1593 -35.1592 -35.1592 -1.8557 -1.8557 -1.8532 -1.8532 5.4639 5.4639 5.4644 5.4644 7.6463 7.6463 7.7122 7.7122 8.1036 8.1036 8.1531 8.1531 10.7619 10.7619 10.7710 10.7710 11.6459 11.6459 11.6583 11.6583 11.7990 11.7990 11.8021 11.8021 12.4265 12.4265 12.4408 12.4408 13.7045 13.7045 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 0.8945 0.8945 0.8704 0.8704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5484 PWs) bands (ev): -66.6322 -66.6322 -66.6292 -66.6292 -36.4525 -36.4525 -36.4272 -36.4272 -35.3136 -35.3136 -35.2717 -35.2717 -35.1635 -35.1635 -35.1549 -35.1549 -2.0722 -2.0722 -1.6524 -1.6524 5.6545 5.6545 6.4977 6.4977 6.9121 6.9121 7.0876 7.0876 7.8462 7.8462 7.9898 7.9898 10.6062 10.6062 11.4411 11.4411 11.4907 11.4907 11.6067 11.6067 11.6902 11.6902 11.9516 11.9516 12.2085 12.2085 12.9066 12.9066 13.0616 13.0616 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1536 ( 5503 PWs) bands (ev): -66.6336 -66.6336 -66.6312 -66.6312 -36.4487 -36.4487 -36.4308 -36.4308 -35.3077 -35.3077 -35.2781 -35.2781 -35.1623 -35.1623 -35.1562 -35.1562 -2.0102 -2.0102 -1.7129 -1.7129 5.6922 5.6922 6.0363 6.0363 6.9970 6.9970 7.5355 7.5355 7.7351 7.7351 8.0871 8.0871 10.7521 10.7521 11.1123 11.1123 11.3627 11.3627 11.7037 11.7037 11.8646 11.8646 11.9312 11.9312 12.0321 12.0321 12.6510 12.6510 13.1972 13.1972 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 0.9999 0.9999 0.0639 0.0639 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3071 ( 5490 PWs) bands (ev): -66.6313 -66.6313 -66.6313 -66.6313 -36.4396 -36.4396 -36.4395 -36.4395 -35.2931 -35.2931 -35.2930 -35.2930 -35.1593 -35.1593 -35.1591 -35.1591 -1.8625 -1.8625 -1.8589 -1.8589 5.7601 5.7601 5.7663 5.7663 7.1929 7.1929 7.2559 7.2559 8.0895 8.0895 8.1257 8.1257 10.9324 10.9324 10.9398 10.9398 11.4948 11.4948 11.4963 11.4963 11.7855 11.7855 11.8076 11.8076 12.2931 12.2931 12.3202 12.3202 13.8430 13.8430 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 0.9580 0.9580 0.8176 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5490 PWs) bands (ev): -66.6333 -66.6333 -66.6286 -66.6286 -36.4528 -36.4528 -36.4276 -36.4276 -35.3137 -35.3137 -35.2719 -35.2719 -35.1643 -35.1643 -35.1556 -35.1556 -1.7974 -1.7974 -1.7041 -1.7041 5.3658 5.3658 6.4660 6.4660 6.7089 6.7089 7.4800 7.4800 7.5858 7.5858 7.7795 7.7795 10.7888 10.7888 11.4068 11.4068 11.5042 11.5042 11.5702 11.5702 11.5872 11.5872 11.9140 11.9140 12.2741 12.2741 12.8523 12.8523 13.0333 13.0333 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1536 ( 5486 PWs) bands (ev): -66.6324 -66.6324 -66.6290 -66.6290 -36.4489 -36.4489 -36.4311 -36.4311 -35.3078 -35.3078 -35.2783 -35.2783 -35.1630 -35.1630 -35.1568 -35.1568 -1.7796 -1.7796 -1.7133 -1.7133 5.5044 5.5044 6.1745 6.1745 6.5593 6.5593 7.3796 7.3796 7.8098 7.8098 7.9069 7.9069 10.8813 10.8813 11.2439 11.2439 11.3443 11.3443 11.6809 11.6809 11.7762 11.7762 11.8389 11.8389 12.1330 12.1330 12.5843 12.5843 13.3594 13.3594 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 0.9784 0.9784 0.3099 0.3099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3071 ( 5494 PWs) bands (ev): -66.6315 -66.6315 -66.6315 -66.6315 -36.4399 -36.4399 -36.4398 -36.4398 -35.2933 -35.2933 -35.2932 -35.2932 -35.1600 -35.1600 -35.1598 -35.1598 -1.7444 -1.7444 -1.7399 -1.7399 5.7802 5.7802 5.7973 5.7973 6.7457 6.7457 6.8222 6.8222 8.0528 8.0528 8.0914 8.0914 11.0305 11.0305 11.0373 11.0373 11.4563 11.4563 11.4676 11.4676 11.8704 11.8704 11.8879 11.8879 12.1893 12.1893 12.2274 12.2274 14.1674 14.1674 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 0.0425 0.0425 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8280 ev ! total energy = -451.29458510 Ry Harris-Foulkes estimate = -451.29458510 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.05836460 Ry hartree contribution = 142.46824464 Ry xc contribution = -58.36886100 Ry ewald contribution = -284.33513729 Ry smearing contrib. (-TS) = -0.00046685 Ry convergence has been achieved in 9 iterations Writing output data file MnSe.save init_run : 0.93s CPU 1.00s WALL ( 1 calls) electrons : 29.06s CPU 29.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.76s CPU 26.24s WALL ( 10 calls) sum_band : 3.06s CPU 3.14s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.20s CPU 0.21s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 630 calls) cegterg : 24.68s CPU 25.01s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.05s WALL ( 300 calls) addusdens : 0.03s CPU 0.03s WALL ( 10 calls) Called by *egterg: h_psi : 15.79s CPU 16.06s WALL ( 1242 calls) s_psi : 0.40s CPU 0.41s WALL ( 1242 calls) g_psi : 0.04s CPU 0.05s WALL ( 912 calls) cdiaghg : 6.12s CPU 6.27s WALL ( 1182 calls) cegterg:over : 1.00s CPU 0.92s WALL ( 912 calls) cegterg:upda : 0.80s CPU 0.83s WALL ( 912 calls) cegterg:last : 0.30s CPU 0.28s WALL ( 300 calls) cdiaghg:chol : 0.37s CPU 0.38s WALL ( 1182 calls) cdiaghg:inve : 0.17s CPU 0.22s WALL ( 1182 calls) cdiaghg:para : 0.35s CPU 0.35s WALL ( 2364 calls) Called by h_psi: h_psi:vloc : 14.01s CPU 14.25s WALL ( 1242 calls) h_psi:vnl : 1.71s CPU 1.74s WALL ( 1242 calls) add_vuspsi : 0.80s CPU 0.82s WALL ( 1242 calls) General routines calbec : 1.18s CPU 1.18s WALL ( 1542 calls) fft : 0.03s CPU 0.04s WALL ( 192 calls) fftw : 15.79s CPU 16.00s WALL ( 193516 calls) Parallel routines fft_scatter : 6.12s CPU 6.12s WALL ( 193708 calls) PWSCF : 31.95s CPU 33.83s WALL This run was terminated on: 20:49:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=