Program PWSCF v.5.1.1 starts on 27Jun2015 at 13:38: 7 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 14 4 1657 454 74 Max 32 15 5 1670 483 79 Sum 1531 673 199 79943 22563 3669 bravais-lattice index = 14 lattice parameter (alat) = 7.0109 a.u. unit-cell volume = 485.0564 (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 = 49.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.010883 celldm(2)= 1.000000 celldm(3)= 1.625337 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 1.625337 ) 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 0.615257 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 Se read from file: /home/autes/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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 ) ( 0.8126685 ) 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 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 0.1538143), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3076285), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1538143), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3076285), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1538143), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3076285), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1538143), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3076285), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1538143), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3076285), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1538143), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3076285), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1538143), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3076285), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1538143), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3076285), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1538143), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3076285), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1538143), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3076285), 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: 79943 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 22563 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 126, 48) NL pseudopotentials 0.09 Mb ( 63, 96) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1657) G-vector shells 0.01 Mb ( 844) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 126, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.99830, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 46.8 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 2.8 total cpu time spent up to now is 58.4 secs total energy = -391.49158509 Ry Harris-Foulkes estimate = -391.55598706 Ry estimated scf accuracy < 0.15936068 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 3.3 total cpu time spent up to now is 64.7 secs total energy = -391.52388784 Ry Harris-Foulkes estimate = -391.55491385 Ry estimated scf accuracy < 0.12423802 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.4 total cpu time spent up to now is 69.5 secs total energy = -391.53138108 Ry Harris-Foulkes estimate = -391.53462672 Ry estimated scf accuracy < 0.01401896 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 3.7 total cpu time spent up to now is 75.9 secs total energy = -391.53268542 Ry Harris-Foulkes estimate = -391.53981719 Ry estimated scf accuracy < 0.02556767 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 3.0 total cpu time spent up to now is 81.3 secs total energy = -391.53635264 Ry Harris-Foulkes estimate = -391.53634927 Ry estimated scf accuracy < 0.00029146 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.29E-07, avg # of iterations = 2.9 total cpu time spent up to now is 86.8 secs total energy = -391.53634992 Ry Harris-Foulkes estimate = -391.53639244 Ry estimated scf accuracy < 0.00027879 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 90.7 secs total energy = -391.53632430 Ry Harris-Foulkes estimate = -391.53635972 Ry estimated scf accuracy < 0.00010806 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 96.2 secs total energy = -391.53634856 Ry Harris-Foulkes estimate = -391.53635596 Ry estimated scf accuracy < 0.00002621 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 101.4 secs total energy = -391.53635368 Ry Harris-Foulkes estimate = -391.53635346 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 3.9 total cpu time spent up to now is 107.8 secs total energy = -391.53635424 Ry Harris-Foulkes estimate = -391.53635400 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.6 total cpu time spent up to now is 113.2 secs total energy = -391.53635437 Ry Harris-Foulkes estimate = -391.53635425 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 3.1 total cpu time spent up to now is 118.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2803 PWs) bands (ev): -60.4786 -60.4786 -60.4708 -60.4708 -32.5470 -32.5470 -32.5196 -32.5196 -31.5577 -31.5577 -31.4993 -31.4993 -31.4837 -31.4837 -31.4739 -31.4739 -3.8904 -3.8904 -2.5113 -2.5113 4.3486 4.3486 7.2368 7.2368 7.3924 7.3924 9.3899 9.3899 9.4594 9.4594 9.9076 9.9076 9.9708 9.9708 10.2755 10.2755 10.2781 10.2781 10.4232 10.4232 10.4724 10.4724 11.4127 11.4127 11.4426 11.4426 12.4165 12.4165 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 0.1538 ( 2797 PWs) bands (ev): -60.4774 -60.4774 -60.4720 -60.4720 -32.5426 -32.5426 -32.5233 -32.5233 -31.5494 -31.5494 -31.5081 -31.5081 -31.4823 -31.4823 -31.4753 -31.4753 -3.7294 -3.7294 -2.7705 -2.7705 4.9452 4.9452 7.4260 7.4260 7.5829 7.5829 8.2534 8.2534 8.8498 8.8498 9.0161 9.0161 10.1194 10.1194 10.4001 10.4001 10.4016 10.4016 10.9728 10.9728 10.9793 10.9793 11.6430 11.6430 11.7444 11.7444 11.8046 11.8047 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 0.0000-0.3076 ( 2834 PWs) bands (ev): -60.4748 -60.4748 -60.4748 -60.4748 -32.5328 -32.5328 -32.5328 -32.5328 -31.5293 -31.5293 -31.5293 -31.5293 -31.4789 -31.4789 -31.4789 -31.4789 -3.2958 -3.2958 -3.2958 -3.2958 6.4385 6.4385 6.4385 6.4385 7.9798 7.9798 7.9798 7.9798 8.1404 8.1404 8.1404 8.1404 10.7076 10.7076 10.7076 10.7076 10.7113 10.7113 10.7113 10.7113 10.8439 10.8439 10.8439 10.8439 12.7145 12.7145 12.7145 12.7145 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 ( 2805 PWs) bands (ev): -60.4785 -60.4785 -60.4707 -60.4707 -32.5475 -32.5475 -32.5203 -32.5203 -31.5579 -31.5579 -31.4997 -31.4997 -31.4850 -31.4850 -31.4751 -31.4751 -3.7490 -3.7490 -2.4737 -2.4737 4.5561 4.5561 7.0576 7.0576 7.3453 7.3453 8.2829 8.2829 8.9887 8.9887 9.1885 9.1885 9.5798 9.5798 10.5422 10.5422 10.6222 10.6222 10.8629 10.8629 11.0703 11.0703 11.4159 11.4159 11.6740 11.6740 12.3873 12.3873 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 0.1538 ( 2809 PWs) bands (ev): -60.4773 -60.4773 -60.4719 -60.4719 -32.5432 -32.5432 -32.5240 -32.5240 -31.5497 -31.5497 -31.5085 -31.5085 -31.4836 -31.4836 -31.4765 -31.4765 -3.5970 -3.5970 -2.7077 -2.7077 5.0659 5.0659 7.2564 7.2564 7.5209 7.5209 7.6355 7.6355 8.5029 8.5029 8.7247 8.7247 10.1071 10.1071 10.4864 10.4864 10.8212 10.8212 10.9248 10.9248 11.0408 11.0408 11.5513 11.5513 11.8066 11.8066 11.8718 11.8718 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 0.1443-0.3076 ( 2818 PWs) bands (ev): -60.4746 -60.4746 -60.4746 -60.4746 -32.5333 -32.5333 -32.5333 -32.5333 -31.5295 -31.5295 -31.5295 -31.5295 -31.4801 -31.4801 -31.4801 -31.4801 -3.1911 -3.1911 -3.1911 -3.1911 6.2920 6.2920 6.2920 6.2920 7.8129 7.8129 7.8129 7.8129 8.0295 8.0295 8.0295 8.0295 10.5833 10.5833 10.5833 10.5833 10.7378 10.7378 10.7378 10.7378 11.0887 11.0887 11.0887 11.0887 12.3580 12.3580 12.3580 12.3580 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 ( 2806 PWs) bands (ev): -60.4782 -60.4782 -60.4704 -60.4704 -32.5486 -32.5486 -32.5221 -32.5221 -31.5583 -31.5583 -31.5007 -31.5007 -31.4882 -31.4882 -31.4779 -31.4779 -3.3650 -3.3650 -2.3891 -2.3891 5.1403 5.1403 6.3244 6.3244 6.7993 6.7993 7.3356 7.3356 8.1560 8.1560 8.4897 8.4897 9.5213 9.5213 10.7950 10.7950 10.9077 10.9077 11.0827 11.0827 11.2686 11.2686 11.4040 11.4040 12.2180 12.2180 12.3602 12.3602 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 0.1099 0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1538 ( 2805 PWs) bands (ev): -60.4771 -60.4771 -60.4716 -60.4716 -32.5444 -32.5444 -32.5257 -32.5257 -31.5502 -31.5502 -31.5093 -31.5093 -31.4867 -31.4867 -31.4795 -31.4795 -3.2412 -3.2412 -2.5557 -2.5557 5.3061 5.3061 6.3017 6.3017 6.8738 6.8738 7.4716 7.4716 8.0399 8.0399 8.2885 8.2885 9.8090 9.8090 10.7253 10.7253 10.7781 10.7781 11.1233 11.1233 11.2338 11.2338 11.8452 11.8452 11.8938 11.8938 12.0162 12.0162 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 0.6154 0.6154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3076 ( 2812 PWs) bands (ev): -60.4743 -60.4743 -60.4743 -60.4743 -32.5348 -32.5348 -32.5348 -32.5348 -31.5301 -31.5301 -31.5301 -31.5301 -31.4831 -31.4831 -31.4831 -31.4831 -2.9193 -2.9193 -2.9193 -2.9193 5.7618 5.7618 5.7618 5.7618 7.5712 7.5712 7.5712 7.5712 7.8527 7.8527 7.8527 7.8527 10.3126 10.3126 10.3126 10.3126 10.8755 10.8755 10.8755 10.8755 11.4464 11.4464 11.4464 11.4464 12.1008 12.1008 12.1008 12.1008 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 ( 2812 PWs) bands (ev): -60.4779 -60.4779 -60.4702 -60.4702 -32.5498 -32.5498 -32.5238 -32.5238 -31.5588 -31.5588 -31.5020 -31.5020 -31.4909 -31.4909 -31.4808 -31.4808 -2.8732 -2.8732 -2.3443 -2.3443 5.0669 5.0669 5.9654 5.9654 6.2648 6.2648 7.2973 7.2973 7.4824 7.4824 8.0912 8.0912 9.3808 9.3808 10.9235 10.9235 11.0429 11.0429 11.1765 11.1765 11.2774 11.2774 11.4455 11.4455 11.9228 11.9228 12.0147 12.0147 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 0.9908 0.9908 0.0607 0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1538 ( 2802 PWs) bands (ev): -60.4768 -60.4768 -60.4713 -60.4713 -32.5456 -32.5456 -32.5274 -32.5274 -31.5507 -31.5507 -31.5104 -31.5104 -31.4898 -31.4898 -31.4823 -31.4823 -2.7982 -2.7982 -2.4239 -2.4239 4.9904 4.9904 5.5327 5.5327 6.8256 6.8256 7.3942 7.3942 7.6058 7.6058 7.9619 7.9619 9.6268 9.6268 10.6940 10.6940 11.0339 11.0339 11.2745 11.2745 11.3040 11.3040 11.6944 11.6944 11.7262 11.7262 12.1541 12.1541 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 0.0743 0.0743 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3076 ( 2814 PWs) bands (ev): -60.4741 -60.4741 -60.4741 -60.4741 -32.5363 -32.5363 -32.5363 -32.5363 -31.5308 -31.5308 -31.5308 -31.5308 -31.4862 -31.4862 -31.4862 -31.4862 -2.6134 -2.6134 -2.6134 -2.6134 5.1025 5.1025 5.1025 5.1025 7.4423 7.4423 7.4423 7.4423 7.6902 7.6902 7.6902 7.6902 10.1899 10.1899 10.1899 10.1899 11.1447 11.1447 11.1447 11.1447 11.4499 11.4499 11.4499 11.4499 12.4019 12.4019 12.4019 12.4020 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2822 PWs) bands (ev): -60.4778 -60.4778 -60.4701 -60.4701 -32.5503 -32.5503 -32.5246 -32.5246 -31.5590 -31.5590 -31.5027 -31.5027 -31.4920 -31.4920 -31.4820 -31.4820 -2.5344 -2.5344 -2.4332 -2.4332 4.5507 4.5507 6.0670 6.0670 6.8014 6.8014 6.8111 6.8111 7.2823 7.2823 7.9773 7.9773 9.2914 9.2914 10.8127 10.8127 11.1108 11.1108 11.2115 11.2115 11.2602 11.2602 11.5091 11.5091 11.7275 11.7275 12.0301 12.0301 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 0.9999 0.9999 0.8919 0.8919 0.1871 0.1871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1538 ( 2812 PWs) bands (ev): -60.4767 -60.4767 -60.4712 -60.4712 -32.5463 -32.5463 -32.5280 -32.5280 -31.5510 -31.5510 -31.5108 -31.5108 -31.4909 -31.4909 -31.4836 -31.4836 -2.5148 -2.5148 -2.4427 -2.4427 4.5710 4.5710 5.4279 5.4279 7.0315 7.0315 7.2724 7.2724 7.4191 7.4191 7.8570 7.8570 9.5643 9.5643 10.6931 10.6931 11.2464 11.2464 11.3063 11.3063 11.3229 11.3229 11.5550 11.5550 11.6288 11.6288 12.2334 12.2334 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 0.3868 0.3868 0.0077 0.0077 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3076 ( 2820 PWs) bands (ev): -60.4739 -60.4739 -60.4739 -60.4739 -32.5369 -32.5369 -32.5369 -32.5369 -31.5311 -31.5311 -31.5311 -31.5311 -31.4874 -31.4874 -31.4874 -31.4874 -2.4737 -2.4737 -2.4737 -2.4737 4.8113 4.8113 4.8113 4.8113 7.3896 7.3896 7.3896 7.3896 7.6238 7.6238 7.6238 7.6238 10.1967 10.1967 10.1967 10.1967 11.3293 11.3293 11.3293 11.3293 11.4421 11.4421 11.4421 11.4421 12.2244 12.2244 12.2244 12.2244 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 0.0014 0.0014 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2802 PWs) bands (ev): -60.4783 -60.4783 -60.4705 -60.4705 -32.5482 -32.5482 -32.5215 -32.5215 -31.5581 -31.5581 -31.5003 -31.5003 -31.4873 -31.4873 -31.4771 -31.4771 -3.4858 -3.4858 -2.4116 -2.4116 4.9526 4.9526 6.7231 6.7231 7.0938 7.0938 7.2966 7.2966 8.2949 8.2949 8.4620 8.4620 9.6839 9.6839 10.7290 10.7290 10.9783 10.9783 11.1098 11.1098 11.1434 11.1434 11.3879 11.3879 12.3155 12.3155 12.3530 12.3530 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1538 ( 2796 PWs) bands (ev): -60.4771 -60.4771 -60.4716 -60.4716 -32.5440 -32.5440 -32.5251 -32.5251 -31.5500 -31.5500 -31.5090 -31.5090 -31.4858 -31.4858 -31.4786 -31.4786 -3.3525 -3.3525 -2.5995 -2.5995 5.2582 5.2582 6.7275 6.7275 6.9976 6.9976 7.4293 7.4293 8.1170 8.1170 8.2850 8.2850 10.0803 10.0803 10.4789 10.4789 10.8707 10.8707 11.0452 11.0452 11.2421 11.2421 11.8047 11.8047 11.8392 11.8392 12.0552 12.0552 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 0.4647 0.4647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3076 ( 2808 PWs) bands (ev): -60.4744 -60.4744 -60.4744 -60.4744 -32.5343 -32.5343 -32.5343 -32.5343 -31.5299 -31.5299 -31.5299 -31.5299 -31.4822 -31.4822 -31.4822 -31.4822 -3.0025 -3.0025 -3.0020 -3.0020 5.9634 5.9634 5.9647 5.9647 7.6097 7.6097 7.6576 7.6576 7.8066 7.8066 7.8633 7.8633 10.4754 10.4754 10.5015 10.5015 10.7050 10.7050 10.7221 10.7221 11.4042 11.4042 11.4311 11.4311 11.9804 11.9804 11.9978 11.9978 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 ( 2804 PWs) bands (ev): -60.4780 -60.4780 -60.4702 -60.4702 -32.5494 -32.5494 -32.5233 -32.5233 -31.5586 -31.5586 -31.5014 -31.5014 -31.4904 -31.4904 -31.4799 -31.4799 -3.0451 -3.0451 -2.3388 -2.3388 5.6353 5.6353 5.7209 5.7209 6.3459 6.3459 7.1291 7.1291 7.6693 7.6693 7.8330 7.8330 9.7877 9.7877 10.9927 10.9927 11.0477 11.0477 11.1695 11.1695 11.2696 11.2696 11.3761 11.3761 12.0979 12.0979 12.2733 12.2733 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 0.9945 0.9945 0.1034 0.1034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1538 ( 2806 PWs) bands (ev): -60.4769 -60.4769 -60.4713 -60.4713 -32.5453 -32.5453 -32.5269 -32.5269 -31.5505 -31.5505 -31.5100 -31.5100 -31.4890 -31.4890 -31.4815 -31.4815 -2.9498 -2.9498 -2.4513 -2.4513 5.3769 5.3769 5.7012 5.7012 6.7984 6.7984 7.2402 7.2402 7.6212 7.6212 7.8099 7.8099 10.0033 10.0033 10.6578 10.6578 10.8911 10.8911 11.1681 11.1681 11.3188 11.3188 11.7134 11.7134 11.8797 11.8797 12.2430 12.2430 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 0.9950 0.9950 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3076 ( 2812 PWs) bands (ev): -60.4741 -60.4741 -60.4741 -60.4741 -32.5359 -32.5359 -32.5358 -32.5358 -31.5306 -31.5306 -31.5305 -31.5305 -31.4854 -31.4854 -31.4853 -31.4853 -2.7098 -2.7098 -2.7085 -2.7085 5.4238 5.4238 5.4249 5.4249 7.3437 7.3437 7.3714 7.3714 7.6140 7.6140 7.6269 7.6269 10.3445 10.3445 10.3558 10.3558 10.9174 10.9174 10.9208 10.9208 11.4926 11.4926 11.5131 11.5131 11.9518 11.9518 11.9673 11.9673 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 ( 2812 PWs) bands (ev): -60.4778 -60.4778 -60.4700 -60.4700 -32.5502 -32.5502 -32.5246 -32.5246 -31.5589 -31.5589 -31.5023 -31.5023 -31.4924 -31.4924 -31.4820 -31.4820 -2.6137 -2.6137 -2.3550 -2.3550 4.7883 4.7883 6.0657 6.0657 6.4904 6.4904 7.1145 7.1145 7.1427 7.1427 7.3860 7.3860 9.8386 9.8386 10.8984 10.8984 11.1574 11.1574 11.1816 11.1816 11.2440 11.2440 11.4888 11.4888 11.7542 11.7542 12.1477 12.1477 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 0.9977 0.9977 0.9866 0.9866 0.4297 0.4297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1538 ( 2816 PWs) bands (ev): -60.4767 -60.4767 -60.4712 -60.4712 -32.5462 -32.5462 -32.5281 -32.5281 -31.5509 -31.5509 -31.5107 -31.5107 -31.4912 -31.4912 -31.4836 -31.4836 -2.5731 -2.5731 -2.3897 -2.3897 4.8053 4.8053 5.5200 5.5200 6.8323 6.8323 7.2188 7.2188 7.2792 7.2792 7.4797 7.4797 9.9691 9.9691 10.7219 10.7219 11.0798 11.0798 11.2700 11.2700 11.3846 11.3846 11.5553 11.5553 11.6253 11.6253 12.4076 12.4076 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 0.1007 0.1007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3076 ( 2806 PWs) bands (ev): -60.4739 -60.4739 -60.4739 -60.4739 -32.5369 -32.5369 -32.5368 -32.5368 -31.5310 -31.5310 -31.5310 -31.5310 -31.4876 -31.4876 -31.4874 -31.4874 -2.4795 -2.4795 -2.4773 -2.4773 5.0047 5.0047 5.0067 5.0067 7.0661 7.0661 7.1334 7.1334 7.5014 7.5014 7.5546 7.5546 10.3396 10.3396 10.3460 10.3460 11.2195 11.2195 11.2299 11.2299 11.3899 11.3899 11.3923 11.3923 11.9695 11.9695 11.9834 11.9834 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 0.8210 0.8210 0.6801 0.6801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2828 PWs) bands (ev): -60.4778 -60.4778 -60.4701 -60.4701 -32.5503 -32.5503 -32.5246 -32.5246 -31.5589 -31.5589 -31.5019 -31.5019 -31.4929 -31.4929 -31.4821 -31.4821 -2.6605 -2.6605 -2.3093 -2.3093 5.1769 5.1769 5.9839 5.9839 6.3543 6.3543 6.5417 6.5417 7.2507 7.2507 7.3939 7.3939 10.1652 10.1652 11.0344 11.0344 11.0946 11.0946 11.1519 11.1519 11.2327 11.2327 11.5092 11.5092 11.8525 11.8525 12.3787 12.3787 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 0.9985 0.9985 0.6346 0.6346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1538 ( 2811 PWs) bands (ev): -60.4767 -60.4767 -60.4712 -60.4712 -32.5462 -32.5462 -32.5281 -32.5281 -31.5508 -31.5508 -31.5104 -31.5104 -31.4914 -31.4914 -31.4837 -31.4837 -2.6084 -2.6084 -2.3596 -2.3596 5.2103 5.2103 5.5403 5.5403 6.4561 6.4561 6.9663 6.9663 7.1544 7.1544 7.4817 7.4817 10.3271 10.3271 10.6824 10.6824 10.9519 10.9519 11.2656 11.2656 11.4198 11.4198 11.5282 11.5282 11.6483 11.6483 12.1619 12.1619 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 0.1336 0.1336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3076 ( 2808 PWs) bands (ev): -60.4739 -60.4739 -60.4739 -60.4739 -32.5369 -32.5369 -32.5368 -32.5368 -31.5310 -31.5310 -31.5309 -31.5309 -31.4877 -31.4877 -31.4874 -31.4874 -2.4846 -2.4846 -2.4816 -2.4816 5.2729 5.2729 5.2815 5.2815 6.6480 6.6480 6.7124 6.7124 7.4858 7.4858 7.5257 7.5257 10.5069 10.5069 10.5104 10.5104 11.0751 11.0751 11.0785 11.0785 11.3638 11.3638 11.3824 11.3824 11.8377 11.8377 11.8617 11.8617 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 ( 2832 PWs) bands (ev): -60.4778 -60.4778 -60.4700 -60.4700 -32.5506 -32.5506 -32.5252 -32.5252 -31.5590 -31.5590 -31.5020 -31.5020 -31.4940 -31.4940 -31.4830 -31.4830 -2.4271 -2.4271 -2.3541 -2.3541 4.9265 4.9265 5.9461 5.9461 6.1896 6.1896 6.8809 6.8809 6.9855 6.9855 7.2084 7.2084 10.3564 10.3564 11.0029 11.0029 11.0575 11.0575 11.1070 11.1070 11.1988 11.1988 11.5559 11.5559 11.8061 11.8061 12.3816 12.3816 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 0.9543 0.9543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1538 ( 2816 PWs) bands (ev): -60.4766 -60.4766 -60.4711 -60.4711 -32.5466 -32.5466 -32.5286 -32.5286 -31.5509 -31.5509 -31.5106 -31.5106 -31.4924 -31.4924 -31.4846 -31.4846 -2.4133 -2.4133 -2.3614 -2.3614 5.0565 5.0565 5.6711 5.6711 6.0438 6.0438 6.8333 6.8333 7.2059 7.2059 7.3043 7.3043 10.4571 10.4571 10.8153 10.8153 10.9270 10.9270 11.2411 11.2411 11.4118 11.4118 11.4300 11.4300 11.6685 11.6685 12.1116 12.1116 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 0.4838 0.4838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3076 ( 2804 PWs) bands (ev): -60.4738 -60.4738 -60.4738 -60.4738 -32.5373 -32.5373 -32.5372 -32.5372 -31.5311 -31.5311 -31.5310 -31.5310 -31.4887 -31.4887 -31.4884 -31.4884 -2.3860 -2.3860 -2.3822 -2.3822 5.3051 5.3051 5.3272 5.3272 6.2265 6.2265 6.3070 6.3070 7.4468 7.4468 7.4894 7.4894 10.6080 10.6080 10.6090 10.6090 11.0759 11.0759 11.0874 11.0874 11.4452 11.4452 11.4489 11.4489 11.7383 11.7383 11.7676 11.7676 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 11.2402 ev ! total energy = -391.53635451 Ry Harris-Foulkes estimate = -391.53635438 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -200.07202543 Ry hartree contribution = 115.11496539 Ry xc contribution = -57.34747582 Ry ewald contribution = -249.23115458 Ry smearing contrib. (-TS) = -0.00066407 Ry convergence has been achieved in 12 iterations Writing output data file CrSe.save init_run : 6.05s CPU 18.88s WALL ( 1 calls) electrons : 69.77s CPU 71.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 2.87s WALL ( 1 calls) potinit : 0.40s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 58.39s CPU 58.81s WALL ( 13 calls) sum_band : 8.59s CPU 8.91s WALL ( 13 calls) v_of_rho : 0.36s CPU 1.17s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.35s CPU 0.75s WALL ( 13 calls) newd : 2.25s CPU 2.43s WALL ( 13 calls) mix_rho : 0.49s CPU 1.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.13s WALL ( 810 calls) cegterg : 56.44s CPU 56.74s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.86s WALL ( 390 calls) addusdens : 0.79s CPU 0.80s WALL ( 13 calls) Called by *egterg: h_psi : 30.18s CPU 31.46s WALL ( 1550 calls) s_psi : 2.64s CPU 2.71s WALL ( 1550 calls) g_psi : 0.04s CPU 0.05s WALL ( 1130 calls) cdiaghg : 14.21s CPU 14.10s WALL ( 1490 calls) cegterg:over : 4.49s CPU 4.11s WALL ( 1130 calls) cegterg:upda : 0.36s CPU 0.71s WALL ( 1130 calls) cegterg:last : 0.22s CPU 0.34s WALL ( 390 calls) Called by h_psi: h_psi:vloc : 24.80s CPU 25.41s WALL ( 1550 calls) h_psi:vnl : 5.35s CPU 5.97s WALL ( 1550 calls) add_vuspsi : 1.47s CPU 2.01s WALL ( 1550 calls) General routines calbec : 5.30s CPU 5.20s WALL ( 1940 calls) fft : 0.36s CPU 2.43s WALL ( 397 calls) ffts : 0.04s CPU 0.08s WALL ( 104 calls) fftw : 28.03s CPU 28.39s WALL ( 225692 calls) interpolate : 0.11s CPU 0.15s WALL ( 104 calls) Parallel routines fft_scatter : 22.33s CPU 22.18s WALL ( 226193 calls) PWSCF : 1m22.44s CPU 2m 2.77s WALL This run was terminated on: 13:40: 9 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=