Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23: 4 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 21 16 5 789 528 85 Max 22 17 6 794 545 93 Sum 769 595 187 28459 19411 3189 bravais-lattice index = 14 lattice parameter (alat) = 6.8710 a.u. unit-cell volume = 459.4093 (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)= 6.871044 celldm(2)= 1.000000 celldm(3)= 1.635314 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 1.635314 ) 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 0.611504 ) PseudoPot. # 1 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 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 Fe 8.00 55.84500 Fe( 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 ) ( -0.8176568 ) 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 ) ( 0.8176568 ) 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 ) ( -0.8176568 ) 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 ) ( -0.8176568 ) 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 ) ( 0.8176568 ) 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 ) ( 0.8176568 ) 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 ) ( 0.8176568 ) 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 ) ( -0.8176568 ) 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 ) ( 0.8176568 ) 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 ) ( 0.8176568 ) 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 ) ( -0.8176568 ) 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 ) ( -0.8176568 ) 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 0.1528759), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3057518), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1528759), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3057518), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1528759), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3057518), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1528759), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3057518), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1528759), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3057518), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1528759), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3057518), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1528759), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3057518), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1528759), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3057518), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1528759), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3057518), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1528759), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3057518), 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: 28459 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 19411 G-vectors FFT dimensions: ( 30, 30, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 144, 36) NL pseudopotentials 0.11 Mb ( 72, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 792) G-vector shells 0.00 Mb ( 367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 144, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 27.99878, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 18.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 2.7 total cpu time spent up to now is 4.8 secs total energy = -163.98392697 Ry Harris-Foulkes estimate = -164.07906027 Ry estimated scf accuracy < 0.14477270 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 3.2 total cpu time spent up to now is 6.8 secs total energy = -163.88058556 Ry Harris-Foulkes estimate = -164.26982240 Ry estimated scf accuracy < 1.46858424 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 3.1 total cpu time spent up to now is 8.7 secs total energy = -164.05966895 Ry Harris-Foulkes estimate = -164.06094933 Ry estimated scf accuracy < 0.00618946 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 2.7 total cpu time spent up to now is 10.1 secs total energy = -164.06078016 Ry Harris-Foulkes estimate = -164.06097324 Ry estimated scf accuracy < 0.00055938 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.3 total cpu time spent up to now is 11.4 secs total energy = -164.06088458 Ry Harris-Foulkes estimate = -164.06090809 Ry estimated scf accuracy < 0.00006199 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.6 total cpu time spent up to now is 12.8 secs total energy = -164.06089640 Ry Harris-Foulkes estimate = -164.06089736 Ry estimated scf accuracy < 0.00000186 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 3.6 total cpu time spent up to now is 14.8 secs total energy = -164.06089763 Ry Harris-Foulkes estimate = -164.06089787 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -164.06089774 Ry Harris-Foulkes estimate = -164.06089774 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-11, avg # of iterations = 3.1 total cpu time spent up to now is 17.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -5.6285 -5.6285 -4.1477 -4.1477 2.6105 2.6105 5.7762 5.7762 5.9148 5.9148 7.5166 7.5166 8.1083 8.1083 8.2941 8.2941 8.3088 8.3088 8.4422 8.4422 8.5126 8.5126 8.5672 8.5672 8.6365 8.6365 9.1113 9.1113 9.1527 9.1527 9.8948 9.8948 11.7285 11.7285 11.8369 11.8369 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 0.1529 ( 2436 PWs) bands (ev): -5.4593 -5.4593 -4.4328 -4.4328 3.2557 3.2557 5.9565 5.9565 6.0949 6.0949 6.7161 6.7161 7.3190 7.3190 7.4545 7.4545 8.3070 8.3070 8.4043 8.4043 8.4069 8.4069 8.8954 8.8954 8.9122 8.9122 9.5031 9.5031 9.6396 9.6396 9.7827 9.7827 11.4641 11.4641 11.5815 11.5815 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3058 ( 2436 PWs) bands (ev): -4.9996 -4.9996 -4.9996 -4.9996 4.8490 4.8490 4.8490 4.8490 6.4857 6.4857 6.4857 6.4857 6.6227 6.6227 6.6227 6.6227 8.6371 8.6371 8.6371 8.6371 8.6475 8.6475 8.6475 8.6475 8.8007 8.8007 8.8007 8.8007 10.7075 10.7075 10.7075 10.7075 10.8421 10.8421 10.8421 10.8421 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 ( 2423 PWs) bands (ev): -5.4763 -5.4763 -4.0882 -4.0882 2.8239 2.8239 5.5644 5.5644 5.8627 5.8627 6.7293 6.7293 7.4526 7.4526 7.6227 7.6227 7.7366 7.7366 8.5407 8.5407 8.7222 8.7222 8.9936 8.9936 9.0343 9.0343 9.1288 9.1288 9.6593 9.6593 9.8764 9.8764 11.0112 11.0112 11.6161 11.6161 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 0.1529 ( 2427 PWs) bands (ev): -5.3148 -5.3148 -4.3497 -4.3497 3.3882 3.3882 5.7516 5.7516 6.0286 6.0286 6.1363 6.1363 6.9033 6.9033 7.1715 7.1715 8.1969 8.1969 8.4837 8.4837 8.8211 8.8211 8.9177 8.9177 9.0460 9.0460 9.4244 9.4244 9.5501 9.5501 9.7869 9.7869 10.8784 10.8784 11.3775 11.3775 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 0.6664 0.6664 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3058 ( 2436 PWs) bands (ev): -4.8789 -4.8789 -4.8789 -4.8789 4.7269 4.7269 4.7269 4.7269 6.2753 6.2753 6.2753 6.2753 6.5073 6.5073 6.5073 6.5073 8.5496 8.5496 8.5496 8.5496 8.6775 8.6775 8.6775 8.6775 9.0098 9.0098 9.0098 9.0098 10.2758 10.2758 10.2758 10.2758 10.7084 10.7084 10.7084 10.7084 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 ( 2411 PWs) bands (ev): -5.0575 -5.0575 -3.9505 -3.9505 3.4317 3.4317 4.6985 4.6985 5.2254 5.2254 5.8372 5.8372 6.6473 6.6473 6.9623 6.9623 7.6572 7.6572 8.7169 8.7169 8.8797 8.8797 8.9480 8.9480 9.1332 9.1332 9.2559 9.2559 9.7774 9.7774 10.1763 10.1763 10.5883 10.5883 11.5212 11.5212 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 0.1529 ( 2430 PWs) bands (ev): -4.9208 -4.9208 -4.1450 -4.1450 3.6499 3.6499 4.7150 4.7150 5.2713 5.2713 5.9648 5.9648 6.4896 6.4896 6.7493 6.7493 7.9151 7.9151 8.6598 8.6598 8.7339 8.7339 8.9866 8.9866 9.1613 9.1613 9.5903 9.5903 9.7397 9.7397 9.8227 9.8227 10.4283 10.4283 11.2052 11.2052 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 0.2887-0.3058 ( 2420 PWs) bands (ev): -4.5608 -4.5608 -4.5608 -4.5608 4.1732 4.1732 4.1732 4.1732 5.9840 5.9840 5.9840 5.9840 6.3214 6.3214 6.3214 6.3214 8.3386 8.3386 8.3386 8.3386 8.7989 8.7989 8.7989 8.7989 9.3167 9.3167 9.3167 9.3167 9.8994 9.8994 9.8994 9.8994 10.4998 10.4998 10.4998 10.4998 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2421 PWs) bands (ev): -4.5060 -4.5060 -3.8595 -3.8595 3.3499 3.3499 4.3106 4.3106 4.5830 4.5830 5.7881 5.7881 5.9742 5.9742 6.5667 6.5667 7.5500 7.5500 8.7724 8.7724 8.8719 8.8719 9.0549 9.0549 9.1660 9.1660 9.2159 9.2159 9.5495 9.5495 9.7822 9.7822 10.9373 10.9373 11.6502 11.6502 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1529 ( 2416 PWs) bands (ev): -4.4164 -4.4164 -3.9592 -3.9592 3.2638 3.2638 3.8624 3.8624 5.1941 5.1941 5.8764 5.8764 6.0731 6.0731 6.4258 6.4258 7.7619 7.7619 8.6225 8.6225 8.9109 8.9109 9.1173 9.1173 9.1539 9.1539 9.4216 9.4216 9.4937 9.4937 9.8793 9.8793 10.9316 10.9316 11.1386 11.1386 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 0.7096 0.7096 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3058 ( 2414 PWs) bands (ev): -4.1929 -4.1929 -4.1929 -4.1929 3.3961 3.3961 3.3961 3.3961 5.8789 5.8789 5.8789 5.8789 6.1471 6.1471 6.1471 6.1471 8.2320 8.2320 8.2320 8.2320 9.0191 9.0191 9.0191 9.0191 9.2560 9.2560 9.2560 9.2560 10.2122 10.2122 10.2122 10.2122 10.3044 10.3044 10.3044 10.3044 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 ( 2424 PWs) bands (ev): -4.1351 -4.1351 -3.9293 -3.9293 2.7969 2.7969 4.3292 4.3292 5.1921 5.1921 5.2933 5.2933 5.7675 5.7675 6.4469 6.4469 7.4804 7.4804 8.6771 8.6771 8.8935 8.8935 9.0548 9.0548 9.1276 9.1276 9.2729 9.2729 9.3918 9.3918 9.7466 9.7466 10.8906 10.8906 11.7286 11.7286 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 0.9563 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1529 ( 2420 PWs) bands (ev): -4.0995 -4.0995 -3.9531 -3.9531 2.8026 2.8026 3.6886 3.6886 5.4502 5.4502 5.7458 5.7458 5.8816 5.8816 6.3164 6.3164 7.7148 7.7148 8.6091 8.6091 9.0794 9.0794 9.1467 9.1467 9.1650 9.1650 9.3039 9.3039 9.3332 9.3332 9.9625 9.9625 10.9993 10.9993 11.1010 11.1010 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 0.9999 0.9999 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3058 ( 2424 PWs) bands (ev): -4.0204 -4.0204 -4.0204 -4.0204 3.0408 3.0408 3.0408 3.0408 5.8425 5.8425 5.8425 5.8425 6.0776 6.0776 6.0776 6.0776 8.2342 8.2342 8.2342 8.2342 9.1494 9.1494 9.1494 9.1494 9.2338 9.2338 9.2338 9.2338 10.0511 10.0511 10.0511 10.0511 10.6257 10.6257 10.6257 10.6257 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 ( 2441 PWs) bands (ev): -5.1903 -5.1903 -3.9884 -3.9884 3.2350 3.2350 5.1666 5.1666 5.5288 5.5288 5.7768 5.7768 6.7624 6.7624 6.9142 6.9142 7.8096 7.8096 8.6747 8.6747 8.9234 8.9234 8.9828 8.9828 9.1153 9.1153 9.2388 9.2388 9.8260 9.8260 10.3553 10.3553 10.6916 10.6916 10.9772 10.9772 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 0.1529 ( 2428 PWs) bands (ev): -5.0449 -5.0449 -4.2048 -4.2048 3.5996 3.5996 5.1817 5.1817 5.4276 5.4276 5.9134 5.9134 6.5686 6.5686 6.7091 6.7091 8.1692 8.1692 8.4789 8.4789 8.7919 8.7919 8.9362 8.9362 9.1881 9.1881 9.5441 9.5441 9.7672 9.7672 9.8468 9.8468 10.4583 10.4583 11.0456 11.0456 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3058 ( 2426 PWs) bands (ev): -4.6589 -4.6589 -4.6585 -4.6585 4.3983 4.3983 4.3989 4.3989 6.0542 6.0542 6.0777 6.0777 6.2678 6.2678 6.3058 6.3058 8.4572 8.4572 8.5024 8.5024 8.6627 8.6627 8.6916 8.6916 9.2775 9.2775 9.3106 9.3106 9.7996 9.7996 9.8324 9.8324 10.6019 10.6019 10.6147 10.6147 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2409 PWs) bands (ev): -4.7007 -4.7007 -3.8648 -3.8648 3.9566 3.9566 4.0445 4.0445 4.7143 4.7143 5.5890 5.5890 6.1428 6.1428 6.2899 6.2899 7.9099 7.9099 8.8233 8.8233 8.8995 8.8995 9.0746 9.0746 9.1539 9.1539 9.2246 9.2246 9.6777 9.6777 10.1016 10.1016 10.8499 10.8499 10.9168 10.9168 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 0.1529 ( 2430 PWs) bands (ev): -4.5909 -4.5909 -4.0016 -4.0016 3.6998 3.6998 4.0647 4.0647 5.1802 5.1802 5.6787 5.6787 6.0685 6.0685 6.2645 6.2645 8.0894 8.0894 8.6038 8.6038 8.7941 8.7941 9.0490 9.0490 9.1642 9.1642 9.4656 9.4656 9.6099 9.6099 10.0292 10.0292 10.4100 10.4100 11.0896 11.0896 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 0.0879 0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3058 ( 2426 PWs) bands (ev): -4.3102 -4.3102 -4.3090 -4.3090 3.7768 3.7768 3.7780 3.7780 5.7623 5.7623 5.8090 5.8090 6.0352 6.0352 6.0644 6.0644 8.3550 8.3550 8.3766 8.3766 8.8460 8.8460 8.8543 8.8543 9.3058 9.3058 9.3213 9.3213 9.7316 9.7316 9.7504 9.7504 10.6126 10.6126 10.6346 10.6346 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2411 PWs) bands (ev): -4.2069 -4.2069 -3.8588 -3.8588 3.0384 3.0384 4.3843 4.3843 4.8841 4.8841 5.5384 5.5384 5.6151 5.6151 5.8079 5.8079 7.9804 7.9804 8.7471 8.7471 8.9380 8.9380 9.0509 9.0509 9.1321 9.1321 9.2845 9.2845 9.4194 9.4194 9.8890 9.8890 10.8135 10.8135 10.9557 10.9557 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 0.7422 0.7422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1529 ( 2413 PWs) bands (ev): -4.1533 -4.1533 -3.9064 -3.9064 3.0493 3.0493 3.8140 3.8140 5.2298 5.2298 5.6475 5.6475 5.7170 5.7170 5.9393 5.9393 8.0706 8.0706 8.6354 8.6354 8.9307 8.9307 9.1120 9.1120 9.2169 9.2169 9.3107 9.3107 9.3610 9.3610 10.1559 10.1559 10.4157 10.4157 11.1171 11.1171 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 0.9999 0.9999 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3058 ( 2416 PWs) bands (ev): -4.0279 -4.0279 -4.0259 -4.0259 3.2587 3.2587 3.2619 3.2619 5.4679 5.4679 5.5295 5.5295 5.9679 5.9679 6.0173 6.0173 8.3458 8.3458 8.3599 8.3599 9.0575 9.0575 9.0788 9.0788 9.1946 9.1946 9.2000 9.2000 9.7445 9.7445 9.7597 9.7597 10.9305 10.9305 10.9589 10.9589 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 ( 2421 PWs) bands (ev): -4.2568 -4.2568 -3.8102 -3.8102 3.4295 3.4295 4.3351 4.3351 4.7410 4.7410 4.9587 4.9587 5.6559 5.6559 5.8467 5.8467 8.2112 8.2112 8.8567 8.8567 8.9088 8.9088 9.0457 9.0457 9.1304 9.1304 9.3104 9.3104 9.5232 9.5232 10.2079 10.2079 10.3037 10.3037 10.6828 10.6828 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 0.9999 0.9999 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1529 ( 2419 PWs) bands (ev): -4.1915 -4.1915 -3.8752 -3.8752 3.4806 3.4806 3.8544 3.8544 4.8404 4.8404 5.4001 5.4001 5.5020 5.5020 5.9681 5.9681 8.3376 8.3376 8.6278 8.6278 8.8212 8.8212 9.1102 9.1102 9.2454 9.2454 9.3168 9.3168 9.3806 9.3806 9.9331 9.9331 10.4240 10.4240 11.1779 11.1779 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 0.9804 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3058 ( 2420 PWs) bands (ev): -4.0347 -4.0347 -4.0319 -4.0319 3.5724 3.5724 3.5742 3.5742 4.9918 4.9918 5.0467 5.0467 5.9534 5.9534 5.9906 5.9906 8.4764 8.4764 8.4894 8.4894 8.9511 8.9511 8.9515 8.9515 9.1711 9.1711 9.1952 9.1952 9.6005 9.6005 9.6317 9.6317 11.0568 11.0568 11.0834 11.0834 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 ( 2422 PWs) bands (ev): -3.9777 -3.9777 -3.8604 -3.8604 3.1310 3.1310 4.3443 4.3443 4.5790 4.5790 5.3166 5.3166 5.4298 5.4298 5.5517 5.5517 8.3579 8.3579 8.8338 8.8338 8.9338 8.9338 8.9968 8.9968 9.0589 9.0589 9.2558 9.2558 9.6052 9.6052 10.1000 10.1000 10.2987 10.2987 10.3519 10.3519 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 0.1529 ( 2408 PWs) bands (ev): -3.9562 -3.9562 -3.8729 -3.8729 3.2739 3.2739 4.0195 4.0195 4.3897 4.3897 5.1346 5.1346 5.6749 5.6749 5.7812 5.7812 8.4372 8.4372 8.7160 8.7160 8.8130 8.8130 9.0972 9.0972 9.1541 9.1541 9.2298 9.2298 9.4701 9.4701 9.8671 9.8671 10.5877 10.5877 10.9812 10.9812 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 0.0650 0.0650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3058 ( 2404 PWs) bands (ev): -3.9118 -3.9118 -3.9082 -3.9082 3.5896 3.5896 3.5908 3.5908 4.5315 4.5315 4.5877 4.5877 5.9333 5.9333 5.9704 5.9704 8.5547 8.5547 8.5677 8.5677 8.8975 8.8975 8.9135 8.9135 9.2483 9.2483 9.2758 9.2758 9.5123 9.5123 9.5629 9.5629 11.3622 11.3622 11.3917 11.3917 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 0.0031 0.0031 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4338 ev ! total energy = -164.06089774 Ry Harris-Foulkes estimate = -164.06089774 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.55722356 Ry hartree contribution = 26.92572908 Ry xc contribution = -74.41095081 Ry ewald contribution = -115.01817548 Ry smearing contrib. (-TS) = -0.00027697 Ry convergence has been achieved in 9 iterations Writing output data file FeSe.save init_run : 0.76s CPU 0.80s WALL ( 1 calls) electrons : 15.25s CPU 15.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.58s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.67s CPU 13.06s WALL ( 10 calls) sum_band : 2.28s CPU 2.30s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.28s CPU 0.29s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 630 calls) cegterg : 12.16s CPU 12.49s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.65s WALL ( 300 calls) addusdens : 0.12s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 7.69s CPU 7.96s WALL ( 1152 calls) s_psi : 0.46s CPU 0.47s WALL ( 1152 calls) g_psi : 0.01s CPU 0.01s WALL ( 822 calls) cdiaghg : 3.52s CPU 3.63s WALL ( 1092 calls) cegterg:over : 0.33s CPU 0.30s WALL ( 822 calls) cegterg:upda : 0.24s CPU 0.21s WALL ( 822 calls) cegterg:last : 0.12s CPU 0.10s WALL ( 300 calls) cdiaghg:chol : 0.18s CPU 0.20s WALL ( 1092 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 1092 calls) cdiaghg:para : 0.19s CPU 0.23s WALL ( 2184 calls) Called by h_psi: h_psi:vloc : 6.88s CPU 7.04s WALL ( 1152 calls) h_psi:vnl : 0.79s CPU 0.90s WALL ( 1152 calls) add_vuspsi : 0.43s CPU 0.46s WALL ( 1152 calls) General routines calbec : 0.49s CPU 0.58s WALL ( 1452 calls) fft : 0.05s CPU 0.05s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 7.81s CPU 7.92s WALL ( 141176 calls) interpolate : 0.03s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 3.50s CPU 3.49s WALL ( 141560 calls) PWSCF : 17.96s CPU 19.36s WALL This run was terminated on: 18:23:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=