Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:38 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 14 4 667 450 74 Max 20 15 5 677 469 81 Sum 685 517 163 24185 16451 2767 bravais-lattice index = 14 lattice parameter (alat) = 6.4818 a.u. unit-cell volume = 390.5384 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 6.481760 celldm(2)= 1.000000 celldm(3)= 1.655977 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 1.655977 ) 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 0.603873 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( -0.8279883 ) 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 ) ( 0.8279883 ) 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 ) ( -0.8279883 ) 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 ) ( -0.8279883 ) 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 ) ( 0.8279883 ) 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 ) ( 0.8279883 ) 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 ) ( 0.8279883 ) 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 ) ( -0.8279883 ) 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 ) ( 0.8279883 ) 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 ) ( 0.8279883 ) 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 ) ( -0.8279883 ) 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 ) ( -0.8279883 ) 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 0.1509683), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3019366), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1509683), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3019366), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1509683), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3019366), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1509683), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3019366), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1509683), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3019366), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1509683), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3019366), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1509683), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3019366), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1509683), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3019366), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1509683), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3019366), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1509683), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3019366), 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: 24185 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 16451 G-vectors FFT dimensions: ( 27, 27, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 128, 36) NL pseudopotentials 0.13 Mb ( 64, 136) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 675) G-vector shells 0.00 Mb ( 321) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 128, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 27.99886, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 23.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 3.7 total cpu time spent up to now is 6.2 secs total energy = -164.35322021 Ry Harris-Foulkes estimate = -164.36168588 Ry estimated scf accuracy < 0.05072512 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7.4 secs total energy = -164.35544154 Ry Harris-Foulkes estimate = -164.35675271 Ry estimated scf accuracy < 0.00549694 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 2.6 total cpu time spent up to now is 8.9 secs total energy = -164.35368690 Ry Harris-Foulkes estimate = -164.35782037 Ry estimated scf accuracy < 0.00957874 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 2.8 total cpu time spent up to now is 10.5 secs total energy = -164.35541364 Ry Harris-Foulkes estimate = -164.35764462 Ry estimated scf accuracy < 0.00892589 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -164.35646719 Ry Harris-Foulkes estimate = -164.35646820 Ry estimated scf accuracy < 0.00000486 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 4.8 total cpu time spent up to now is 14.4 secs total energy = -164.35649978 Ry Harris-Foulkes estimate = -164.35650176 Ry estimated scf accuracy < 0.00000763 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 1.9 total cpu time spent up to now is 15.8 secs total energy = -164.35650064 Ry Harris-Foulkes estimate = -164.35650069 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 3.6 total cpu time spent up to now is 17.8 secs total energy = -164.35650070 Ry Harris-Foulkes estimate = -164.35650072 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.9 total cpu time spent up to now is 19.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2033 PWs) bands (ev): -5.0613 -5.0613 -3.3274 -3.3274 2.9392 2.9392 6.1692 6.1692 6.1912 6.1912 8.0230 8.0230 8.7299 8.7299 8.8422 8.8422 8.8640 8.8640 8.9517 8.9517 8.9689 8.9689 9.0911 9.0911 9.1582 9.1582 9.9635 9.9635 10.0048 10.0048 10.8488 10.8488 12.6892 12.6892 12.7132 12.7132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1510 ( 2021 PWs) bands (ev): -4.8687 -4.8687 -3.6737 -3.6737 3.6322 3.6322 6.3616 6.3616 6.3837 6.3837 7.1247 7.1247 7.8151 7.8151 7.8386 7.8386 8.9363 8.9363 9.0848 9.0848 9.0856 9.0856 9.6586 9.6586 9.6903 9.6903 10.3786 10.3786 10.3990 10.3990 10.4191 10.4191 12.3908 12.3908 12.4059 12.4059 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 0.0235 0.0235 0.0054 0.0054 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3019 ( 2052 PWs) bands (ev): -4.3405 -4.3405 -4.3405 -4.3405 5.2765 5.2765 5.2765 5.2765 6.9252 6.9252 6.9252 6.9252 6.9475 6.9475 6.9475 6.9475 9.3737 9.3737 9.3737 9.3737 9.3793 9.3793 9.3793 9.3793 9.5809 9.5809 9.5809 9.5809 11.5466 11.5466 11.5466 11.5466 11.5525 11.5525 11.5525 11.5525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2038 PWs) bands (ev): -4.8828 -4.8828 -3.2598 -3.2598 3.1676 3.1676 5.9271 5.9271 6.1824 6.1824 7.2413 7.2413 7.8653 7.8653 8.0583 8.0583 8.2632 8.2632 9.2072 9.2072 9.4364 9.4364 9.6722 9.6722 9.7629 9.7629 9.9733 9.9733 10.3285 10.3285 10.8254 10.8254 12.0434 12.0434 12.5132 12.5132 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 0.4892 0.4892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1510 ( 2044 PWs) bands (ev): -4.6987 -4.6987 -3.5759 -3.5759 3.7723 3.7723 6.1240 6.1240 6.3594 6.3594 6.6040 6.6040 7.3035 7.3035 7.5904 7.5904 8.8051 8.8051 9.1687 9.1687 9.5676 9.5676 9.6686 9.6686 9.7225 9.7225 10.2982 10.2982 10.4526 10.4526 10.5231 10.5231 11.8525 11.8525 12.2555 12.2555 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 0.8989 0.8989 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3019 ( 2022 PWs) bands (ev): -4.1977 -4.1977 -4.1977 -4.1977 5.1601 5.1601 5.1601 5.1601 6.6725 6.6725 6.6725 6.6725 6.8661 6.8661 6.8661 6.8661 9.2532 9.2532 9.2532 9.2532 9.4131 9.4131 9.4131 9.4131 9.8154 9.8154 9.8154 9.8154 11.1624 11.1624 11.1624 11.1624 11.5226 11.5226 11.5226 11.5226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2048 PWs) bands (ev): -4.3877 -4.3877 -3.1005 -3.1005 3.8130 3.8130 5.1354 5.1354 5.6414 5.6414 6.1643 6.1643 6.9857 6.9857 7.4026 7.4026 8.1921 8.1921 9.4355 9.4355 9.6805 9.6805 9.7326 9.7326 9.9757 9.9757 10.0483 10.0483 10.7071 10.7071 11.2226 11.2226 11.3831 11.3831 12.3831 12.3831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1510 ( 2046 PWs) bands (ev): -4.2317 -4.2317 -3.3318 -3.3318 4.0516 4.0516 5.1712 5.1712 5.6549 5.6549 6.3041 6.3041 6.8428 6.8428 7.1608 7.1608 8.4803 8.4803 9.3869 9.3869 9.4614 9.4614 9.7953 9.7953 9.9741 9.9741 10.4740 10.4740 10.5745 10.5745 10.8156 10.8156 11.3594 11.3594 12.0865 12.0865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3019 ( 2040 PWs) bands (ev): -3.8176 -3.8176 -3.8176 -3.8176 4.6038 4.6038 4.6038 4.6038 6.3601 6.3601 6.3601 6.3601 6.6859 6.6859 6.6859 6.6859 8.9803 8.9803 8.9803 8.9803 9.5612 9.5612 9.5612 9.5612 10.1493 10.1493 10.1493 10.1493 10.9021 10.9021 10.9021 10.9021 11.3836 11.3836 11.3836 11.3836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2056 PWs) bands (ev): -3.7251 -3.7251 -2.9895 -2.9895 3.7432 3.7432 4.7277 4.7277 4.9654 4.9654 6.0958 6.0958 6.2944 6.2944 7.0480 7.0480 8.0690 8.0690 9.5075 9.5075 9.6274 9.6274 9.9207 9.9207 10.0232 10.0232 10.0799 10.0799 10.4768 10.4768 10.8396 10.8396 11.9593 11.9593 12.5306 12.5306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1510 ( 2068 PWs) bands (ev): -3.6232 -3.6232 -3.1027 -3.1027 3.6651 3.6651 4.2514 4.2514 5.5925 5.5925 6.2057 6.2057 6.3837 6.3837 6.8645 6.8645 8.3077 8.3077 9.3203 9.3203 9.6970 9.6970 9.9733 9.9733 10.0217 10.0217 10.3242 10.3242 10.3604 10.3604 10.9560 10.9560 11.8930 11.8930 12.0298 12.0298 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 0.5691 0.5691 0.0841 0.0841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3019 ( 2052 PWs) bands (ev): -3.3687 -3.3687 -3.3687 -3.3687 3.7950 3.7950 3.7950 3.7950 6.2396 6.2396 6.2396 6.2396 6.5028 6.5028 6.5028 6.5028 8.8492 8.8492 8.8492 8.8492 9.8439 9.8439 9.8439 9.8439 10.1353 10.1353 10.1353 10.1353 11.1086 11.1086 11.1086 11.1086 11.3465 11.3465 11.3465 11.3465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2062 PWs) bands (ev): -3.2523 -3.2523 -3.0895 -3.0895 3.1328 3.1328 4.7408 4.7408 5.5951 5.5951 5.6368 5.6368 6.0474 6.0474 6.9536 6.9536 7.9863 7.9863 9.3854 9.3854 9.6573 9.6573 9.9265 9.9265 10.0024 10.0024 10.1647 10.1647 10.3241 10.3241 10.8318 10.8318 12.0099 12.0099 12.6288 12.6288 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 0.5701 0.5701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1510 ( 2054 PWs) bands (ev): -3.2203 -3.2203 -3.1040 -3.1040 3.1546 3.1546 4.0788 4.0788 5.8550 5.8550 6.0843 6.0843 6.1510 6.1510 6.7730 6.7730 8.2532 8.2532 9.2958 9.2958 9.9474 9.9474 9.9859 9.9859 10.0376 10.0376 10.1718 10.1718 10.2426 10.2426 11.0584 11.0584 11.9919 11.9919 12.0487 12.0487 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3019 ( 2060 PWs) bands (ev): -3.1534 -3.1534 -3.1534 -3.1534 3.4149 3.4149 3.4149 3.4149 6.1945 6.1945 6.1945 6.1945 6.4275 6.4275 6.4275 6.4275 8.8516 8.8516 8.8516 8.8516 10.0294 10.0294 10.0294 10.0294 10.1255 10.1255 10.1255 10.1255 10.9165 10.9165 10.9165 10.9165 11.6936 11.6936 11.6936 11.6936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2071 PWs) bands (ev): -4.5453 -4.5453 -3.1449 -3.1449 3.6051 3.6051 5.5401 5.5401 5.9806 5.9806 6.1865 6.1865 7.1941 7.1941 7.2191 7.2191 8.3730 8.3730 9.3799 9.3799 9.7320 9.7320 9.7765 9.7765 9.9405 9.9405 9.9665 9.9665 10.7675 10.7675 11.0966 11.0966 11.6982 11.6982 11.9333 11.9333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1510 ( 2054 PWs) bands (ev): -4.3795 -4.3795 -3.4037 -3.4037 3.9957 3.9957 5.6527 5.6527 5.8052 5.8052 6.2738 6.2738 6.9814 6.9814 7.0483 7.0483 8.7769 8.7769 9.1464 9.1464 9.5392 9.5392 9.7248 9.7248 9.9865 9.9865 10.4332 10.4332 10.6504 10.6504 10.6912 10.6912 11.4490 11.4490 11.9427 11.9427 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3019 ( 2046 PWs) bands (ev): -3.9356 -3.9356 -3.9351 -3.9351 4.8337 4.8337 4.8343 4.8343 6.4409 6.4409 6.4545 6.4545 6.6377 6.6377 6.6637 6.6637 9.1371 9.1371 9.1813 9.1813 9.3844 9.3844 9.4103 9.4103 10.1093 10.1093 10.1351 10.1351 10.7626 10.7626 10.8130 10.8130 11.4803 11.4803 11.5190 11.5190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2065 PWs) bands (ev): -3.9611 -3.9611 -2.9977 -2.9977 4.3876 4.3876 4.4689 4.4689 5.0969 5.0969 5.9446 5.9446 6.5351 6.5351 6.5928 6.5928 8.4999 8.4999 9.5746 9.5746 9.6624 9.6624 9.9293 9.9293 9.9967 9.9967 10.0405 10.0405 10.6032 10.6032 11.1289 11.1289 11.7762 11.7762 11.8674 11.8674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1510 ( 2056 PWs) bands (ev): -3.8357 -3.8357 -3.1570 -3.1570 4.1163 4.1163 4.4919 4.4919 5.5618 5.5618 6.0522 6.0522 6.4909 6.4909 6.5402 6.5402 8.6979 8.6979 9.3060 9.3060 9.5320 9.5320 9.8685 9.8685 10.0400 10.0400 10.3465 10.3465 10.5227 10.5227 11.0334 11.0334 11.4034 11.4034 11.9734 11.9734 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 0.2037 0.2037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3019 ( 2064 PWs) bands (ev): -3.5139 -3.5139 -3.5122 -3.5122 4.1952 4.1952 4.1960 4.1960 6.1942 6.1942 6.2078 6.2078 6.3636 6.3636 6.3656 6.3656 9.0033 9.0033 9.0242 9.0242 9.6100 9.6100 9.6111 9.6111 10.1722 10.1722 10.1871 10.1871 10.7224 10.7224 10.7481 10.7481 11.5669 11.5669 11.5924 11.5924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2063 PWs) bands (ev): -3.3593 -3.3593 -2.9858 -2.9858 3.4072 3.4072 4.7694 4.7694 5.2799 5.2799 5.9185 5.9185 5.9718 5.9718 6.1568 6.1568 8.5788 8.5788 9.4736 9.4736 9.7097 9.7097 9.8988 9.8988 9.9889 9.9889 10.1731 10.1731 10.3415 10.3415 10.9561 10.9561 11.8698 11.8698 11.9535 11.9535 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 0.2700 0.2700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1510 ( 2064 PWs) bands (ev): -3.3005 -3.3005 -3.0352 -3.0352 3.4265 3.4265 4.2015 4.2015 5.6518 5.6518 6.0218 6.0218 6.0700 6.0700 6.2379 6.2379 8.6750 8.6750 9.3375 9.3375 9.7290 9.7290 9.9839 9.9839 10.0943 10.0943 10.1926 10.1926 10.2556 10.2556 11.1991 11.1991 11.4211 11.4211 12.1162 12.1162 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3019 ( 2066 PWs) bands (ev): -3.1647 -3.1647 -3.1618 -3.1618 3.6450 3.6450 3.6485 3.6485 5.9120 5.9120 5.9352 5.9352 6.2720 6.2720 6.2820 6.2820 8.9915 8.9915 9.0050 9.0050 9.9046 9.9046 9.9159 9.9159 10.0794 10.0794 10.0818 10.0818 10.6883 10.6883 10.6984 10.6984 11.9251 11.9251 11.9338 11.9338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2077 PWs) bands (ev): -3.4249 -3.4249 -2.9236 -2.9236 3.8669 3.8669 4.7082 4.7082 5.1468 5.1468 5.2681 5.2681 6.0691 6.0691 6.1248 6.1248 8.8835 8.8835 9.6154 9.6154 9.6751 9.6751 9.8595 9.8595 9.9769 9.9769 10.2095 10.2095 10.4232 10.4232 11.2207 11.2207 11.3611 11.3611 11.6768 11.6768 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 0.9998 0.9998 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1510 ( 2069 PWs) bands (ev): -3.3512 -3.3512 -2.9960 -2.9960 3.9034 3.9034 4.2493 4.2493 5.2349 5.2349 5.7206 5.7206 5.9217 5.9217 6.2385 6.2385 9.0265 9.0265 9.3310 9.3310 9.5668 9.5668 9.9820 9.9820 10.1299 10.1299 10.1715 10.1715 10.2855 10.2855 10.9346 10.9346 11.4801 11.4801 12.1190 12.1190 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 0.9576 0.9576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3019 ( 2064 PWs) bands (ev): -3.1749 -3.1749 -3.1710 -3.1710 3.9737 3.9737 3.9775 3.9775 5.4390 5.4390 5.4624 5.4624 6.2485 6.2485 6.2542 6.2542 9.1610 9.1610 9.1742 9.1742 9.7336 9.7336 9.7441 9.7441 10.0529 10.0529 10.0793 10.0793 10.5640 10.5640 10.5875 10.5875 12.0342 12.0342 12.0497 12.0497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2059 PWs) bands (ev): -3.0858 -3.0858 -2.9755 -2.9755 3.5424 3.5424 4.6797 4.6797 4.8978 4.8978 5.7002 5.7002 5.8024 5.8024 5.9041 5.9041 9.0733 9.0733 9.5884 9.5884 9.7239 9.7239 9.7940 9.7940 9.8748 9.8748 10.1681 10.1681 10.5320 10.5320 11.1600 11.1600 11.3199 11.3199 11.3764 11.3764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1510 ( 2056 PWs) bands (ev): -3.0641 -3.0641 -2.9856 -2.9856 3.6825 3.6825 4.3837 4.3837 4.7777 4.7777 5.5611 5.5611 5.9863 5.9863 6.0609 6.0609 9.1499 9.1499 9.4454 9.4454 9.5837 9.5837 9.9406 9.9406 10.0374 10.0374 10.0928 10.0928 10.3858 10.3858 10.8512 10.8512 11.6260 11.6260 11.9881 11.9881 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 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3019 ( 2068 PWs) bands (ev): -3.0217 -3.0217 -3.0165 -3.0165 3.9803 3.9803 3.9858 3.9858 4.9814 4.9814 5.0040 5.0040 6.2130 6.2130 6.2186 6.2186 9.2571 9.2571 9.2694 9.2694 9.7256 9.7256 9.7345 9.7345 10.1411 10.1411 10.1626 10.1626 10.4404 10.4404 10.4765 10.4765 12.3238 12.3238 12.3376 12.3376 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3279 ev ! total energy = -164.35650071 Ry Harris-Foulkes estimate = -164.35650071 Ry estimated scf accuracy < 3.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 3.68958582 Ry hartree contribution = 25.17826742 Ry xc contribution = -71.74820470 Ry ewald contribution = -121.47579601 Ry smearing contrib. (-TS) = -0.00035325 Ry convergence has been achieved in 9 iterations Writing output data file FeS.save init_run : 0.68s CPU 0.76s WALL ( 1 calls) electrons : 15.86s CPU 16.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.62s CPU 13.10s WALL ( 10 calls) sum_band : 2.74s CPU 2.81s 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 0.01s WALL ( 10 calls) newd : 0.50s CPU 0.51s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 630 calls) cegterg : 11.96s CPU 12.15s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.20s WALL ( 300 calls) addusdens : 0.20s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 7.18s CPU 7.57s WALL ( 1126 calls) s_psi : 0.72s CPU 0.65s WALL ( 1126 calls) g_psi : 0.02s CPU 0.01s WALL ( 796 calls) cdiaghg : 3.64s CPU 3.50s WALL ( 1066 calls) cegterg:over : 0.24s CPU 0.28s WALL ( 796 calls) cegterg:upda : 0.20s CPU 0.20s WALL ( 796 calls) cegterg:last : 0.12s CPU 0.12s WALL ( 325 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 1066 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 1066 calls) cdiaghg:para : 0.21s CPU 0.23s WALL ( 2132 calls) Called by h_psi: h_psi:vloc : 5.82s CPU 6.21s WALL ( 1126 calls) h_psi:vnl : 1.35s CPU 1.34s WALL ( 1126 calls) add_vuspsi : 0.72s CPU 0.75s WALL ( 1126 calls) General routines calbec : 0.82s CPU 0.78s WALL ( 1426 calls) fft : 0.02s CPU 0.04s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 6.45s CPU 6.99s WALL ( 142064 calls) interpolate : 0.01s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 2.98s CPU 3.27s WALL ( 142448 calls) PWSCF : 18.92s CPU 20.79s WALL This run was terminated on: 18:23:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=