Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35: 3 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 29 29 8 1277 1277 194 Max 30 30 9 1284 1284 203 Sum 1069 1069 313 46109 46109 7115 bravais-lattice index = 14 lattice parameter (alat) = 6.9618 a.u. unit-cell volume = 477.4091 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 6.961751 celldm(2)= 1.000000 celldm(3)= 1.633822 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 1.633822 ) 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 0.612062 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Cr 14.00 51.99610 Cr( 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 ) ( -0.8169110 ) 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 ) ( 0.8169110 ) 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 ) ( -0.8169110 ) 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 ) ( -0.8169110 ) 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 ) ( 0.8169110 ) 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 ) ( 0.8169110 ) 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 ) ( 0.8169110 ) 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 ) ( -0.8169110 ) 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 ) ( 0.8169110 ) 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 ) ( 0.8169110 ) 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 ) ( -0.8169110 ) 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 ) ( -0.8169110 ) 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 0.1530155), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3060309), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1530155), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3060309), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1530155), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3060309), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1530155), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3060309), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1530155), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3060309), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1530155), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3060309), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1530155), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3060309), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1530155), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3060309), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1530155), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3060309), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1530155), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3060309), 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: 46109 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 334, 48) NL pseudopotentials 0.24 Mb ( 167, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1284) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 334, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99702, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 23.9 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 5.3 secs total energy = -382.56142649 Ry Harris-Foulkes estimate = -384.66538585 Ry estimated scf accuracy < 2.52990846 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 4.2 total cpu time spent up to now is 9.6 secs total energy = -379.07924897 Ry Harris-Foulkes estimate = -388.93408056 Ry estimated scf accuracy < 41.27568922 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.4 secs total energy = -384.15485223 Ry Harris-Foulkes estimate = -384.22459764 Ry estimated scf accuracy < 0.34151216 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-04, avg # of iterations = 1.9 total cpu time spent up to now is 15.7 secs total energy = -384.14878662 Ry Harris-Foulkes estimate = -384.17138082 Ry estimated scf accuracy < 0.08821459 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 3.8 total cpu time spent up to now is 18.7 secs total energy = -384.16774042 Ry Harris-Foulkes estimate = -384.16765537 Ry estimated scf accuracy < 0.00301022 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-06, avg # of iterations = 2.9 total cpu time spent up to now is 21.5 secs total energy = -384.16609183 Ry Harris-Foulkes estimate = -384.16824902 Ry estimated scf accuracy < 0.00558642 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-06, avg # of iterations = 4.1 total cpu time spent up to now is 24.7 secs total energy = -384.16718972 Ry Harris-Foulkes estimate = -384.16740774 Ry estimated scf accuracy < 0.00079493 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 2.7 total cpu time spent up to now is 27.3 secs total energy = -384.16727412 Ry Harris-Foulkes estimate = -384.16727941 Ry estimated scf accuracy < 0.00001539 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 4.8 total cpu time spent up to now is 31.0 secs total energy = -384.16728559 Ry Harris-Foulkes estimate = -384.16728758 Ry estimated scf accuracy < 0.00001022 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 1.2 total cpu time spent up to now is 33.1 secs total energy = -384.16728568 Ry Harris-Foulkes estimate = -384.16728607 Ry estimated scf accuracy < 0.00000214 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-09, avg # of iterations = 3.9 total cpu time spent up to now is 35.9 secs total energy = -384.16728602 Ry Harris-Foulkes estimate = -384.16728601 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-11, avg # of iterations = 2.6 total cpu time spent up to now is 38.5 secs total energy = -384.16728601 Ry Harris-Foulkes estimate = -384.16728602 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-11, avg # of iterations = 3.2 total cpu time spent up to now is 41.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5721 PWs) bands (ev): -59.7245 -59.7245 -59.7183 -59.7183 -31.8257 -31.8257 -31.7944 -31.7944 -30.8924 -30.8924 -30.8292 -30.8292 -30.8069 -30.8069 -30.7962 -30.7962 -3.6483 -3.6483 -2.2383 -2.2383 4.5865 4.5865 7.4966 7.4966 7.6519 7.6519 9.6453 9.6453 9.7993 9.7993 10.2649 10.2649 10.2933 10.2933 10.5649 10.5649 10.5670 10.5670 10.7169 10.7169 10.7632 10.7632 11.7509 11.7509 11.7791 11.7791 12.7955 12.7955 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 k = 0.0000 0.0000 0.1530 ( 5738 PWs) bands (ev): -59.7236 -59.7236 -59.7208 -59.7208 -31.8210 -31.8210 -31.7986 -31.7986 -30.8838 -30.8838 -30.8391 -30.8391 -30.8053 -30.8053 -30.7983 -30.7983 -3.4841 -3.4841 -2.5043 -2.5043 5.1914 5.1914 7.6905 7.6905 7.8471 7.8471 8.5229 8.5229 9.1504 9.1504 9.3176 9.3176 10.4348 10.4348 10.6935 10.6935 10.6949 10.6949 11.2943 11.2943 11.2966 11.2966 11.9983 11.9983 12.1039 12.1039 12.1629 12.1629 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 k = 0.0000 0.0000-0.3060 ( 5756 PWs) bands (ev): -59.7235 -59.7235 -59.7235 -59.7235 -31.8096 -31.8096 -31.8096 -31.8096 -30.8621 -30.8621 -30.8621 -30.8621 -30.8020 -30.8020 -30.8020 -30.8020 -3.0417 -3.0417 -3.0417 -3.0417 6.6994 6.6994 6.6994 6.6994 8.2572 8.2572 8.2572 8.2572 8.4172 8.4172 8.4172 8.4172 11.0130 11.0130 11.0130 11.0130 11.0158 11.0158 11.0158 11.0158 11.1707 11.1707 11.1707 11.1707 13.1205 13.1205 13.1205 13.1205 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 k = 0.0000 0.1443-0.0000 ( 5757 PWs) bands (ev): -59.7265 -59.7265 -59.7204 -59.7204 -31.8266 -31.8266 -31.7956 -31.7956 -30.8929 -30.8929 -30.8301 -30.8301 -30.8090 -30.8090 -30.7982 -30.7982 -3.5023 -3.5023 -2.2002 -2.2002 4.7982 4.7982 7.3186 7.3186 7.6055 7.6055 8.5907 8.5907 9.2723 9.2723 9.4897 9.4897 9.8405 9.8405 10.8360 10.8360 10.9404 10.9404 11.1966 11.1966 11.3847 11.3847 11.7502 11.7502 12.0238 12.0238 12.7644 12.7644 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 k = 0.0000 0.1443 0.1530 ( 5739 PWs) bands (ev): -59.7249 -59.7249 -59.7195 -59.7195 -31.8214 -31.8214 -31.7997 -31.7997 -30.8840 -30.8840 -30.8397 -30.8397 -30.8072 -30.8072 -30.7993 -30.7993 -3.3475 -3.3475 -2.4399 -2.4399 5.3146 5.3146 7.5217 7.5217 7.7861 7.7861 7.9227 7.9227 8.7749 8.7749 9.0185 9.0185 10.3905 10.3905 10.7841 10.7841 11.1429 11.1429 11.2528 11.2528 11.3640 11.3640 11.9113 11.9113 12.1735 12.1735 12.2342 12.2342 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 k = 0.0000 0.1443-0.3060 ( 5754 PWs) bands (ev): -59.7232 -59.7232 -59.7232 -59.7232 -31.8103 -31.8103 -31.8103 -31.8103 -30.8625 -30.8625 -30.8625 -30.8625 -30.8034 -30.8034 -30.8034 -30.8034 -2.9338 -2.9338 -2.9338 -2.9338 6.5551 6.5551 6.5551 6.5551 8.0857 8.0857 8.0857 8.0857 8.3061 8.3061 8.3061 8.3061 10.8785 10.8785 10.8785 10.8785 11.0428 11.0428 11.0428 11.0428 11.4315 11.4315 11.4315 11.4315 12.7542 12.7542 12.7542 12.7542 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 k = 0.0000 0.2887-0.0000 ( 5751 PWs) bands (ev): -59.7267 -59.7267 -59.7181 -59.7181 -31.8276 -31.8276 -31.7978 -31.7978 -30.8931 -30.8931 -30.8314 -30.8314 -30.8130 -30.8130 -30.8014 -30.8014 -3.1058 -3.1058 -2.1140 -2.1140 5.3932 5.3932 6.6008 6.6008 7.0717 7.0717 7.5958 7.5958 8.4123 8.4123 8.7930 8.7930 9.7796 9.7796 11.1009 11.1009 11.2460 11.2460 11.3921 11.3921 11.6211 11.6211 11.7359 11.7359 12.5914 12.5914 12.7675 12.7675 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 0.0557 0.0557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1530 ( 5772 PWs) bands (ev): -59.7260 -59.7260 -59.7219 -59.7219 -31.8233 -31.8233 -31.8019 -31.8019 -30.8851 -30.8851 -30.8409 -30.8409 -30.8114 -30.8114 -30.8034 -30.8034 -2.9802 -2.9802 -2.2835 -2.2835 5.5626 5.5626 6.5763 6.5763 7.1413 7.1413 7.7352 7.7352 8.2991 8.2991 8.5794 8.5794 10.0731 10.0731 11.0287 11.0287 11.0768 11.0768 11.4470 11.4470 11.5752 11.5752 12.2111 12.2111 12.2660 12.2660 12.3977 12.3977 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 0.6324 0.6324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3060 ( 5772 PWs) bands (ev): -59.7240 -59.7240 -59.7240 -59.7240 -31.8123 -31.8123 -31.8123 -31.8123 -30.8635 -30.8635 -30.8635 -30.8635 -30.8074 -30.8074 -30.8074 -30.8074 -2.6532 -2.6532 -2.6532 -2.6532 6.0262 6.0262 6.0262 6.0262 7.8354 7.8354 7.8354 7.8354 8.1288 8.1288 8.1288 8.1288 10.5911 10.5911 10.5911 10.5911 11.1859 11.1859 11.1859 11.1859 11.7962 11.7962 11.7962 11.7962 12.4978 12.4978 12.4978 12.4978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5759 PWs) bands (ev): -59.7259 -59.7259 -59.7191 -59.7191 -31.8292 -31.8292 -31.8000 -31.8000 -30.8940 -30.8940 -30.8328 -30.8328 -30.8164 -30.8164 -30.8050 -30.8050 -2.5981 -2.5981 -2.0664 -2.0664 5.3237 5.3237 6.2282 6.2282 6.5323 6.5323 7.5465 7.5465 7.7320 7.7320 8.4106 8.4106 9.6349 9.6349 11.2189 11.2189 11.3615 11.3615 11.5331 11.5331 11.6243 11.6243 11.7854 11.7854 12.2876 12.2876 12.4137 12.4137 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 0.9744 0.9744 0.0446 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1530 ( 5779 PWs) bands (ev): -59.7265 -59.7265 -59.7213 -59.7213 -31.8247 -31.8247 -31.8041 -31.8041 -30.8857 -30.8857 -30.8423 -30.8423 -30.8152 -30.8152 -30.8070 -30.8070 -2.5225 -2.5225 -2.1463 -2.1463 5.2512 5.2512 5.7897 5.7897 7.0946 7.0946 7.6487 7.6487 7.8545 7.8545 8.2642 8.2642 9.8853 9.8853 10.9814 10.9814 11.3514 11.3514 11.6141 11.6141 11.6531 11.6531 12.0511 12.0511 12.0810 12.0810 12.5595 12.5595 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 0.0900 0.0900 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3060 ( 5780 PWs) bands (ev): -59.7240 -59.7240 -59.7240 -59.7240 -31.8141 -31.8141 -31.8141 -31.8141 -30.8644 -30.8644 -30.8644 -30.8644 -30.8111 -30.8111 -30.8111 -30.8111 -2.3366 -2.3366 -2.3366 -2.3366 5.3627 5.3627 5.3627 5.3627 7.6998 7.6998 7.6998 7.6998 7.9633 7.9633 7.9633 7.9633 10.4611 10.4611 10.4611 10.4611 11.4713 11.4713 11.4713 11.4713 11.7999 11.7999 11.7999 11.7999 12.8005 12.8005 12.8005 12.8005 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5768 PWs) bands (ev): -59.7251 -59.7251 -59.7208 -59.7208 -31.8300 -31.8300 -31.8008 -31.8008 -30.8946 -30.8946 -30.8335 -30.8335 -30.8176 -30.8176 -30.8067 -30.8067 -2.2435 -2.2435 -2.1612 -2.1612 4.7936 4.7936 6.3369 6.3369 7.0428 7.0428 7.0872 7.0872 7.5241 7.5241 8.3076 8.3076 9.5441 9.5441 11.0998 11.0998 11.4338 11.4338 11.5584 11.5584 11.6168 11.6168 11.8577 11.8577 12.0851 12.0851 12.4322 12.4322 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 0.8556 0.8556 0.0751 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1530 ( 5782 PWs) bands (ev): -59.7265 -59.7265 -59.7213 -59.7213 -31.8254 -31.8254 -31.8050 -31.8050 -30.8861 -30.8861 -30.8429 -30.8429 -30.8168 -30.8168 -30.8083 -30.8083 -2.2264 -2.2264 -2.1677 -2.1677 4.8204 4.8204 5.6891 5.6891 7.3034 7.3034 7.5166 7.5166 7.6644 7.6644 8.1668 8.1668 9.8219 9.8219 10.9761 10.9761 11.5840 11.5840 11.6581 11.6581 11.6649 11.6649 11.8980 11.8980 11.9804 11.9804 12.6542 12.6542 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 0.4749 0.4749 0.0039 0.0039 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3060 ( 5776 PWs) bands (ev): -59.7235 -59.7235 -59.7235 -59.7235 -31.8147 -31.8147 -31.8147 -31.8147 -30.8645 -30.8645 -30.8645 -30.8645 -30.8128 -30.8128 -30.8128 -30.8128 -2.1918 -2.1918 -2.1918 -2.1918 5.0685 5.0685 5.0685 5.0685 7.6441 7.6441 7.6441 7.6441 7.8946 7.8946 7.8946 7.8946 10.4694 10.4694 10.4694 10.4694 11.6686 11.6686 11.6686 11.6686 11.7953 11.7953 11.7953 11.7953 12.6060 12.6060 12.6060 12.6060 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 0.0018 0.0018 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5740 PWs) bands (ev): -59.7246 -59.7246 -59.7190 -59.7190 -31.8274 -31.8274 -31.7969 -31.7969 -30.8931 -30.8931 -30.8307 -30.8307 -30.8114 -30.8114 -30.8005 -30.8005 -3.2306 -3.2306 -2.1370 -2.1370 5.2022 5.2022 6.9887 6.9887 7.3729 7.3729 7.5815 7.5815 8.5671 8.5671 8.7291 8.7291 9.9516 9.9516 11.0336 11.0336 11.3157 11.3157 11.4299 11.4299 11.4894 11.4894 11.7203 11.7203 12.6877 12.6877 12.7443 12.7443 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1530 ( 5764 PWs) bands (ev): -59.7258 -59.7258 -59.7211 -59.7211 -31.8227 -31.8227 -31.8013 -31.8013 -30.8847 -30.8847 -30.8406 -30.8406 -30.8102 -30.8102 -30.8023 -30.8023 -3.0950 -3.0950 -2.3287 -2.3287 5.5120 5.5120 7.0079 7.0079 7.2638 7.2638 7.7008 7.7008 8.3898 8.3898 8.5541 8.5541 10.3607 10.3607 10.7716 10.7716 11.1728 11.1728 11.3647 11.3647 11.5866 11.5866 12.1665 12.1665 12.2174 12.2174 12.4260 12.4260 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 0.4273 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3060 ( 5780 PWs) bands (ev): -59.7246 -59.7246 -59.7246 -59.7246 -31.8118 -31.8118 -31.8118 -31.8118 -30.8633 -30.8633 -30.8633 -30.8633 -30.8064 -30.8064 -30.8063 -30.8063 -2.7392 -2.7392 -2.7386 -2.7386 6.2282 6.2282 6.2299 6.2299 7.8697 7.8697 7.9287 7.9287 8.0774 8.0774 8.1452 8.1452 10.7630 10.7630 10.7875 10.7875 11.0050 11.0050 11.0215 11.0215 11.7549 11.7549 11.7819 11.7819 12.3683 12.3683 12.3839 12.3839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5761 PWs) bands (ev): -59.7266 -59.7266 -59.7188 -59.7188 -31.8287 -31.8287 -31.7994 -31.7994 -30.8937 -30.8937 -30.8323 -30.8323 -30.8157 -30.8157 -30.8040 -30.8040 -2.7754 -2.7754 -2.0619 -2.0619 5.8985 5.8985 5.9904 5.9904 6.6091 6.6091 7.3970 7.3970 7.9264 7.9264 8.0989 8.0989 10.0630 10.0630 11.3055 11.3055 11.3571 11.3571 11.5147 11.5147 11.6178 11.6178 11.7090 11.7090 12.4673 12.4673 12.6773 12.6773 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 0.9932 0.9932 0.0701 0.0701 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1530 ( 5771 PWs) bands (ev): -59.7266 -59.7266 -59.7203 -59.7203 -31.8241 -31.8241 -31.8035 -31.8035 -30.8852 -30.8852 -30.8418 -30.8418 -30.8143 -30.8143 -30.8058 -30.8058 -2.6791 -2.6791 -2.1754 -2.1754 5.6412 5.6412 5.9655 5.9655 7.0607 7.0607 7.5140 7.5140 7.8914 7.8914 8.0645 8.0645 10.2811 10.2811 10.9553 10.9553 11.1939 11.1939 11.4956 11.4956 11.6682 11.6682 12.0712 12.0712 12.2496 12.2496 12.6395 12.6395 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 0.9983 0.9983 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3060 ( 5774 PWs) bands (ev): -59.7236 -59.7236 -59.7236 -59.7236 -31.8135 -31.8135 -31.8135 -31.8135 -30.8640 -30.8640 -30.8640 -30.8640 -30.8101 -30.8101 -30.8100 -30.8100 -2.4366 -2.4366 -2.4351 -2.4351 5.6870 5.6870 5.6881 5.6881 7.6217 7.6217 7.6368 7.6368 7.8806 7.8806 7.8823 7.8823 10.6245 10.6245 10.6352 10.6352 11.2328 11.2328 11.2363 11.2363 11.8460 11.8460 11.8670 11.8670 12.3421 12.3421 12.3567 12.3567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5779 PWs) bands (ev): -59.7269 -59.7269 -59.7202 -59.7202 -31.8300 -31.8300 -31.8010 -31.8010 -30.8945 -30.8945 -30.8334 -30.8334 -30.8183 -30.8183 -30.8067 -30.8067 -2.3303 -2.3303 -2.0759 -2.0759 5.0399 5.0399 6.3233 6.3233 6.7545 6.7545 7.3797 7.3797 7.4039 7.4039 7.6582 7.6582 10.1210 10.1210 11.1900 11.1900 11.4872 11.4872 11.5156 11.5156 11.5907 11.5907 11.8363 11.8363 12.1117 12.1117 12.5538 12.5538 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 0.9991 0.9991 0.9928 0.9928 0.3550 0.3550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1530 ( 5773 PWs) bands (ev): -59.7264 -59.7264 -59.7201 -59.7201 -31.8252 -31.8252 -31.8050 -31.8050 -30.8857 -30.8857 -30.8426 -30.8426 -30.8170 -30.8170 -30.8083 -30.8083 -2.2902 -2.2902 -2.1097 -2.1097 5.0608 5.0608 5.7791 5.7791 7.1060 7.1060 7.4796 7.4796 7.5459 7.5459 7.7333 7.7333 10.2474 10.2474 11.0105 11.0105 11.4048 11.4048 11.6145 11.6145 11.7338 11.7338 11.9059 11.9059 11.9809 11.9809 12.8205 12.8205 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 0.0876 0.0876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3060 ( 5768 PWs) bands (ev): -59.7230 -59.7230 -59.7230 -59.7230 -31.8147 -31.8147 -31.8146 -31.8146 -30.8645 -30.8645 -30.8644 -30.8644 -30.8128 -30.8128 -30.8125 -30.8125 -2.1980 -2.1980 -2.1956 -2.1956 5.2640 5.2640 5.2664 5.2664 7.3454 7.3454 7.4140 7.4140 7.7457 7.7457 7.7971 7.7971 10.6186 10.6186 10.6247 10.6247 11.5566 11.5566 11.5672 11.5672 11.7400 11.7400 11.7424 11.7424 12.3524 12.3524 12.3656 12.3656 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 0.8710 0.8710 0.7561 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5778 PWs) bands (ev): -59.7279 -59.7279 -59.7191 -59.7191 -31.8298 -31.8298 -31.8011 -31.8011 -30.8942 -30.8942 -30.8332 -30.8332 -30.8189 -30.8189 -30.8065 -30.8065 -2.3788 -2.3788 -2.0289 -2.0289 5.4461 5.4461 6.2353 6.2353 6.6169 6.6169 6.7970 6.7970 7.5104 7.5104 7.6593 7.6593 10.4607 10.4607 11.3351 11.3351 11.4249 11.4249 11.4673 11.4673 11.5748 11.5748 11.8627 11.8627 12.2108 12.2108 12.7784 12.7784 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 0.6403 0.6403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1530 ( 5776 PWs) bands (ev): -59.7251 -59.7251 -59.7215 -59.7215 -31.8254 -31.8254 -31.8048 -31.8048 -30.8859 -30.8859 -30.8422 -30.8422 -30.8170 -30.8170 -30.8086 -30.8086 -2.3267 -2.3267 -2.0789 -2.0789 5.4753 5.4753 5.8017 5.8017 6.7251 6.7251 7.2106 7.2106 7.4407 7.4407 7.7199 7.7199 10.6261 10.6261 10.9799 10.9799 11.2547 11.2547 11.6134 11.6134 11.7694 11.7694 11.8771 11.8771 12.0069 12.0069 12.5539 12.5539 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 0.0944 0.0944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3060 ( 5776 PWs) bands (ev): -59.7233 -59.7233 -59.7233 -59.7233 -31.8148 -31.8148 -31.8146 -31.8146 -30.8645 -30.8645 -30.8644 -30.8644 -30.8130 -30.8130 -30.8127 -30.8127 -2.2035 -2.2035 -2.2001 -2.2001 5.5341 5.5341 5.5438 5.5438 6.9294 6.9294 6.9955 6.9955 7.7262 7.7262 7.7630 7.7630 10.7934 10.7934 10.7969 10.7969 11.4041 11.4041 11.4062 11.4062 11.7112 11.7112 11.7291 11.7291 12.2144 12.2144 12.2379 12.2379 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5790 PWs) bands (ev): -59.7266 -59.7266 -59.7215 -59.7215 -31.8306 -31.8306 -31.8016 -31.8016 -30.8949 -30.8949 -30.8332 -30.8332 -30.8200 -30.8200 -30.8079 -30.8079 -2.1391 -2.1391 -2.0722 -2.0722 5.1941 5.1941 6.1834 6.1834 6.4366 6.4366 7.1459 7.1459 7.2362 7.2362 7.4961 7.4961 10.6656 10.6656 11.3145 11.3145 11.3835 11.3835 11.4408 11.4408 11.5086 11.5086 11.9023 11.9023 12.1788 12.1788 12.7896 12.7896 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1530 ( 5768 PWs) bands (ev): -59.7242 -59.7242 -59.7211 -59.7211 -31.8258 -31.8258 -31.8052 -31.8052 -30.8859 -30.8859 -30.8422 -30.8422 -30.8182 -30.8182 -30.8097 -30.8097 -2.1262 -2.1262 -2.0786 -2.0786 5.3226 5.3226 5.9211 5.9211 6.3111 6.3111 7.1167 7.1167 7.4518 7.4518 7.5454 7.5454 10.7636 10.7636 11.1110 11.1110 11.2480 11.2480 11.5803 11.5803 11.7603 11.7603 11.7755 11.7755 12.0346 12.0346 12.5041 12.5041 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 0.5419 0.5419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3060 ( 5776 PWs) bands (ev): -59.7232 -59.7232 -59.7232 -59.7232 -31.8153 -31.8153 -31.8151 -31.8151 -30.8646 -30.8646 -30.8645 -30.8645 -30.8142 -30.8142 -30.8138 -30.8138 -2.1014 -2.1014 -2.0970 -2.0970 5.5643 5.5643 5.5890 5.5890 6.5071 6.5071 6.5929 6.5929 7.6791 7.6791 7.7203 7.7203 10.8976 10.8976 10.8984 10.8984 11.4053 11.4053 11.4171 11.4171 11.7999 11.7999 11.8025 11.8025 12.1102 12.1102 12.1381 12.1381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5826 ev ! total energy = -384.16728601 Ry Harris-Foulkes estimate = -384.16728601 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.12701024 Ry hartree contribution = 111.02387349 Ry xc contribution = -52.43385086 Ry ewald contribution = -250.62969713 Ry smearing contrib. (-TS) = -0.00060127 Ry convergence has been achieved in 13 iterations Writing output data file CrSe.save init_run : 1.07s CPU 1.27s WALL ( 1 calls) electrons : 37.21s CPU 39.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.99s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.95s CPU 34.82s WALL ( 13 calls) sum_band : 3.92s CPU 4.01s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.03s WALL ( 14 calls) newd : 0.28s CPU 0.29s WALL ( 14 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 810 calls) cegterg : 31.44s CPU 31.94s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.07s WALL ( 390 calls) addusdens : 0.04s CPU 0.04s WALL ( 13 calls) Called by *egterg: h_psi : 19.96s CPU 20.35s WALL ( 1686 calls) s_psi : 0.62s CPU 0.54s WALL ( 1686 calls) g_psi : 0.05s CPU 0.06s WALL ( 1266 calls) cdiaghg : 7.94s CPU 8.07s WALL ( 1656 calls) cegterg:over : 1.10s CPU 1.12s WALL ( 1266 calls) cegterg:upda : 1.05s CPU 1.08s WALL ( 1266 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 391 calls) cdiaghg:chol : 0.54s CPU 0.48s WALL ( 1656 calls) cdiaghg:inve : 0.24s CPU 0.28s WALL ( 1656 calls) cdiaghg:para : 0.44s CPU 0.45s WALL ( 3312 calls) Called by h_psi: h_psi:vloc : 17.77s CPU 18.06s WALL ( 1686 calls) h_psi:vnl : 2.06s CPU 2.19s WALL ( 1686 calls) add_vuspsi : 1.02s CPU 1.05s WALL ( 1686 calls) General routines calbec : 1.39s CPU 1.46s WALL ( 2076 calls) fft : 0.05s CPU 0.05s WALL ( 262 calls) fftw : 19.98s CPU 20.35s WALL ( 239976 calls) Parallel routines fft_scatter : 7.81s CPU 8.04s WALL ( 240238 calls) PWSCF : 40.30s CPU 44.64s WALL This run was terminated on: 17:35:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=