Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:28:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 13 4 614 369 62 Max 19 14 5 625 382 67 Sum 673 499 151 22261 13537 2333 bravais-lattice index = 14 lattice parameter (alat) = 6.0442 a.u. unit-cell volume = 302.6403 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.044194 celldm(2)= 1.000000 celldm(3)= 1.582635 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 1.582635 ) 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 0.631857 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Hf 12.00 178.49000 Hf( 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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 ) ( 0.7913177 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1263715), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2527430), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1263715), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2527430), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1263715), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2527430), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1263715), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2527430), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1263715), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2527430), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1263715), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2527430), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1263715), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2527430), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1263715), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2527430), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1263715), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2527430), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1263715), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2527430), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1263715), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2527430), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1263715), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2527430), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 22261 G-vectors FFT dimensions: ( 32, 32, 50) Smooth grid: 13537 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 104, 32) NL pseudopotentials 0.05 Mb ( 52, 68) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 625) G-vector shells 0.00 Mb ( 316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 104, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 68, 2, 32) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 23.99637, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.5 total cpu time spent up to now is 4.3 secs total energy = -250.31880681 Ry Harris-Foulkes estimate = -250.34438223 Ry estimated scf accuracy < 0.05215063 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 5.6 secs total energy = -250.32582440 Ry Harris-Foulkes estimate = -250.32612737 Ry estimated scf accuracy < 0.00127519 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 4.4 total cpu time spent up to now is 7.3 secs total energy = -250.32596585 Ry Harris-Foulkes estimate = -250.32597039 Ry estimated scf accuracy < 0.00008612 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 2.3 total cpu time spent up to now is 8.5 secs total energy = -250.32597239 Ry Harris-Foulkes estimate = -250.32597218 Ry estimated scf accuracy < 0.00000032 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 4.5 total cpu time spent up to now is 10.5 secs total energy = -250.32597311 Ry Harris-Foulkes estimate = -250.32597310 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1725 PWs) bands (ev): -47.1685 -47.1685 -47.0973 -47.0973 -21.4674 -21.4674 -21.2290 -21.2290 -14.0542 -14.0542 -13.4590 -13.4590 -13.3059 -13.3059 -13.3055 -13.3055 7.2500 7.2500 10.9146 10.9146 15.1408 15.1408 15.6065 15.6065 15.9855 15.9855 16.0097 16.0097 16.3681 16.3682 16.8290 16.8290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1264 ( 1731 PWs) bands (ev): -47.1618 -47.1618 -47.1041 -47.1041 -21.4444 -21.4444 -21.2517 -21.2517 -13.9886 -13.9886 -13.4446 -13.4446 -13.3837 -13.3837 -13.3208 -13.3208 7.6120 7.6120 10.6957 10.6957 14.7391 14.7391 15.4833 15.4833 15.6603 15.6604 15.8559 15.8559 16.1381 16.1381 16.5235 16.5235 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2527 ( 1701 PWs) bands (ev): -47.1440 -47.1440 -47.1219 -47.1219 -21.3836 -21.3836 -21.3105 -21.3105 -13.8108 -13.8108 -13.5805 -13.5805 -13.4062 -13.4062 -13.3594 -13.3594 8.5932 8.5932 9.8362 9.8362 14.5251 14.5251 15.0227 15.0227 15.4502 15.4502 15.7076 15.7076 15.7456 15.7456 16.0195 16.0195 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1725 PWs) bands (ev): -47.1625 -47.1625 -47.0950 -47.0950 -21.4736 -21.4736 -21.2505 -21.2505 -14.0460 -14.0460 -13.5074 -13.5074 -13.3755 -13.3755 -13.3222 -13.3222 7.6177 7.6177 11.2685 11.2685 14.6959 14.6959 15.0310 15.0310 16.1063 16.1063 16.1465 16.1465 16.4769 16.4769 16.8832 16.8832 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1264 ( 1718 PWs) bands (ev): -47.1561 -47.1561 -47.1014 -47.1014 -21.4521 -21.4521 -21.2715 -21.2715 -13.9859 -13.9859 -13.4929 -13.4929 -13.4373 -13.4373 -13.3450 -13.3450 7.9665 7.9665 11.0497 11.0497 14.2779 14.2779 15.0663 15.0663 15.7272 15.7272 15.9654 15.9654 16.1240 16.1240 16.6720 16.6720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2527 ( 1701 PWs) bands (ev): -47.1392 -47.1392 -47.1183 -47.1183 -21.3957 -21.3957 -21.3268 -21.3268 -13.8240 -13.8240 -13.6159 -13.6159 -13.4455 -13.4455 -13.3919 -13.3919 8.9198 8.9198 10.1594 10.1594 14.1950 14.1950 14.8330 14.8330 15.2979 15.2980 15.7046 15.7046 15.8947 15.8948 16.1906 16.1906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1701 PWs) bands (ev): -47.1464 -47.1464 -47.0897 -47.0897 -21.4888 -21.4888 -21.3054 -21.3054 -14.0245 -14.0245 -13.6205 -13.6205 -13.5478 -13.5478 -13.3683 -13.3683 8.6228 8.6228 12.0779 12.0779 13.7511 13.7511 14.1945 14.1945 15.4653 15.4653 16.0881 16.0881 16.3483 16.3483 17.1366 17.1366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1264 ( 1705 PWs) bands (ev): -47.1410 -47.1410 -47.0952 -47.0952 -21.4716 -21.4716 -21.3231 -21.3231 -13.9827 -13.9827 -13.6162 -13.6162 -13.5777 -13.5777 -13.3894 -13.3894 8.9208 8.9208 11.8745 11.8745 13.4550 13.4550 14.2867 14.2867 15.3557 15.3557 15.8922 15.8922 16.2794 16.2794 17.2672 17.2672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2527 ( 1691 PWs) bands (ev): -47.1269 -47.1269 -47.1093 -47.1093 -21.4256 -21.4256 -21.3690 -21.3690 -13.8707 -13.8707 -13.7276 -13.7276 -13.5258 -13.5258 -13.4490 -13.4490 9.7532 9.7532 10.9132 10.9132 13.6725 13.6725 14.3051 14.3051 14.9728 14.9728 15.4633 15.4633 16.4166 16.4166 16.8429 16.8429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1694 PWs) bands (ev): -47.1265 -47.1265 -47.0854 -47.0854 -21.5021 -21.5021 -21.3737 -21.3737 -13.9998 -13.9998 -13.7532 -13.7532 -13.7157 -13.7157 -13.4307 -13.4307 9.9573 9.9573 12.3238 12.3238 12.9007 12.9007 13.8827 13.8827 15.4081 15.4081 15.6282 15.6282 15.9009 15.9009 18.5826 18.5826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1264 ( 1699 PWs) bands (ev): -47.1226 -47.1226 -47.0894 -47.0894 -21.4904 -21.4904 -21.3865 -21.3865 -13.9902 -13.9902 -13.7930 -13.7930 -13.6725 -13.6725 -13.4428 -13.4428 10.1214 10.1214 12.1677 12.1677 12.9221 12.9221 13.9549 13.9549 15.1075 15.1075 15.7626 15.7626 16.0720 16.0720 18.4770 18.4771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2527 ( 1696 PWs) bands (ev): -47.1123 -47.1123 -47.0996 -47.0996 -21.4590 -21.4590 -21.4193 -21.4193 -13.9497 -13.9497 -13.8748 -13.8748 -13.5800 -13.5800 -13.4920 -13.4920 10.6241 10.6241 11.4145 11.4145 13.4166 13.4166 13.9532 13.9532 15.0029 15.0029 15.3921 15.3921 16.6669 16.6669 17.6180 17.6180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1696 PWs) bands (ev): -47.1111 -47.1111 -47.0849 -47.0849 -21.5035 -21.5035 -21.4264 -21.4264 -13.9730 -13.9730 -13.8999 -13.8999 -13.7591 -13.7591 -13.4804 -13.4804 11.0574 11.0574 11.9699 11.9699 12.4300 12.4300 13.7779 13.7779 15.3659 15.3659 15.4568 15.4568 16.2318 16.2318 20.2408 20.2409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1264 ( 1700 PWs) bands (ev): -47.1087 -47.1087 -47.0874 -47.0874 -21.4968 -21.4968 -21.4346 -21.4346 -13.9954 -13.9954 -13.9282 -13.9282 -13.6996 -13.6996 -13.4846 -13.4846 10.9319 10.9319 11.9008 11.9008 12.8954 12.8954 13.5217 13.5217 15.5865 15.5865 15.6724 15.6724 16.0672 16.0672 19.5689 19.5689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2527 ( 1705 PWs) bands (ev): -47.1021 -47.1021 -47.0940 -47.0940 -21.4787 -21.4787 -21.4549 -21.4549 -14.0080 -14.0080 -13.9794 -13.9794 -13.5959 -13.5959 -13.5170 -13.5170 11.0067 11.0067 11.4657 11.4657 13.3835 13.3835 13.7385 13.7385 15.4392 15.4392 15.7402 15.7402 16.6547 16.6547 17.9664 17.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1699 PWs) bands (ev): -47.1514 -47.1514 -47.0912 -47.0912 -21.4844 -21.4844 -21.2882 -21.2882 -14.0305 -14.0305 -13.5894 -13.5894 -13.4907 -13.4907 -13.3580 -13.3580 8.3088 8.3088 11.8886 11.8886 14.0413 14.0413 14.3304 14.3304 15.6396 15.6396 16.0648 16.0648 16.6033 16.6033 16.8934 16.8934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1264 ( 1704 PWs) bands (ev): -47.1456 -47.1456 -47.0970 -47.0970 -21.4658 -21.4658 -21.3070 -21.3070 -13.9822 -13.9822 -13.5775 -13.5775 -13.5360 -13.5360 -13.3795 -13.3795 8.6267 8.6267 11.6742 11.6742 13.6731 13.6731 14.4262 14.4262 15.5465 15.5465 15.8834 15.8834 16.2661 16.2661 17.0095 17.0096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2527 ( 1703 PWs) bands (ev): -47.1306 -47.1306 -47.1121 -47.1121 -21.4168 -21.4168 -21.3561 -21.3561 -13.8539 -13.8539 -13.6880 -13.6880 -13.5088 -13.5088 -13.4350 -13.4350 9.5096 9.5096 10.7170 10.7170 13.7985 13.7985 14.4587 14.4587 15.0143 15.0143 15.4945 15.4945 16.2959 16.2959 16.6080 16.6080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1703 PWs) bands (ev): -47.1333 -47.1333 -47.0865 -47.0865 -21.4988 -21.4988 -21.3502 -21.3502 -14.0025 -14.0025 -13.7111 -13.7111 -13.6557 -13.6557 -13.4240 -13.4240 9.5149 9.5149 12.6040 12.6040 13.2321 13.2321 13.7164 13.7164 15.2188 15.2188 15.5003 15.5003 16.2203 16.2203 17.7915 17.7915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1264 ( 1697 PWs) bands (ev): -47.1288 -47.1288 -47.0910 -47.0910 -21.4850 -21.4850 -21.3645 -21.3645 -13.9809 -13.9809 -13.7246 -13.7246 -13.6517 -13.6517 -13.4365 -13.4365 9.7518 9.7518 12.4020 12.4020 13.0866 13.0866 13.8333 13.8333 15.0895 15.0895 15.6756 15.6756 16.0328 16.0328 17.6970 17.6970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2527 ( 1692 PWs) bands (ev): -47.1172 -47.1172 -47.1027 -47.1027 -21.4482 -21.4482 -21.4022 -21.4022 -13.9206 -13.9206 -13.8078 -13.8078 -13.5843 -13.5843 -13.4821 -13.4821 10.4281 10.4281 11.4228 11.4228 13.5253 13.5253 14.0033 14.0033 14.7803 14.7803 15.1978 15.1978 16.5113 16.5113 17.2405 17.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1699 PWs) bands (ev): -47.1151 -47.1151 -47.0847 -47.0847 -21.5047 -21.5047 -21.4118 -21.4118 -13.9723 -13.9723 -13.8400 -13.8400 -13.7622 -13.7622 -13.4939 -13.4939 10.8309 10.8309 12.4065 12.4065 12.6270 12.6270 13.6552 13.6552 15.1563 15.1563 15.5824 15.5824 15.9690 15.9690 18.9445 18.9445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1264 ( 1698 PWs) bands (ev): -47.1122 -47.1122 -47.0876 -47.0876 -21.4964 -21.4964 -21.4214 -21.4214 -13.9892 -13.9892 -13.8691 -13.8691 -13.7105 -13.7105 -13.4957 -13.4957 10.8696 10.8696 12.2611 12.2611 12.8414 12.8414 13.7325 13.7325 15.0720 15.0720 15.4899 15.4899 16.0530 16.0530 18.6950 18.6950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2527 ( 1695 PWs) bands (ev): -47.1046 -47.1046 -47.0952 -47.0952 -21.4741 -21.4741 -21.4455 -21.4455 -14.0010 -14.0010 -13.9164 -13.9164 -13.6235 -13.6235 -13.5171 -13.5171 11.1261 11.1261 11.6865 11.6865 13.4209 13.4209 13.9498 13.9498 14.8719 14.8719 15.1227 15.1227 16.6124 16.6124 17.6822 17.6822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1692 PWs) bands (ev): -47.1062 -47.1062 -47.0856 -47.0856 -21.5014 -21.5014 -21.4418 -21.4418 -13.9405 -13.9405 -13.9236 -13.9236 -13.7835 -13.7835 -13.5268 -13.5268 11.5159 11.5159 12.1417 12.1417 12.4070 12.4070 13.6258 13.6258 15.1895 15.1895 15.3396 15.3396 16.3673 16.3673 20.1014 20.1014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1264 ( 1691 PWs) bands (ev): -47.1043 -47.1043 -47.0876 -47.0876 -21.4964 -21.4964 -21.4482 -21.4482 -13.9905 -13.9905 -13.9348 -13.9348 -13.7200 -13.7200 -13.5232 -13.5232 11.2845 11.2845 12.1316 12.1316 13.0194 13.0194 13.3444 13.3444 15.1142 15.1142 15.5220 15.5220 16.3563 16.3563 19.4518 19.4519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2527 ( 1701 PWs) bands (ev): -47.0991 -47.0991 -47.0927 -47.0927 -21.4828 -21.4828 -21.4644 -21.4644 -14.0370 -14.0370 -13.9594 -13.9594 -13.6329 -13.6329 -13.5308 -13.5308 11.2924 11.2924 11.7241 11.7241 13.4669 13.4669 13.8616 13.8616 14.8158 14.8158 15.3801 15.3801 16.8466 16.8466 17.9256 17.9256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1707 PWs) bands (ev): -47.1166 -47.1166 -47.0847 -47.0847 -21.5052 -21.5052 -21.4059 -21.4059 -13.9588 -13.9588 -13.8263 -13.8263 -13.7491 -13.7491 -13.5198 -13.5198 10.7928 10.7928 12.7423 12.7423 13.1242 13.1242 13.2185 13.2185 14.9353 14.9353 15.4921 15.4921 15.8698 15.8698 18.3792 18.3792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1264 ( 1697 PWs) bands (ev): -47.1135 -47.1135 -47.0877 -47.0877 -21.4961 -21.4961 -21.4159 -21.4159 -13.9782 -13.9782 -13.8336 -13.8336 -13.7227 -13.7227 -13.5157 -13.5157 10.9233 10.9233 12.4959 12.4959 13.2426 13.2426 13.4378 13.4378 14.9150 14.9150 15.2897 15.2897 15.7557 15.7557 18.2498 18.2498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2527 ( 1701 PWs) bands (ev): -47.1056 -47.1056 -47.0957 -47.0957 -21.4722 -21.4722 -21.4417 -21.4417 -13.9949 -13.9949 -13.8695 -13.8695 -13.6585 -13.6585 -13.5218 -13.5218 11.3176 11.3176 11.9274 11.9274 13.5994 13.5994 13.7900 13.7900 14.6321 14.6321 14.7586 14.7586 16.2526 16.2526 17.3729 17.3729 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 0.3094 0.3094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1695 PWs) bands (ev): -47.1026 -47.1026 -47.0865 -47.0865 -21.4998 -21.4998 -21.4514 -21.4514 -13.9258 -13.9258 -13.8789 -13.8789 -13.8088 -13.8088 -13.6084 -13.6084 11.9379 11.9379 12.4954 12.4954 12.8118 12.8118 13.2950 13.2950 14.8819 14.8819 15.2698 15.2698 16.3534 16.3534 19.2692 19.2692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1264 ( 1694 PWs) bands (ev): -47.1011 -47.1011 -47.0880 -47.0880 -21.4958 -21.4958 -21.4567 -21.4567 -13.9898 -13.9898 -13.8850 -13.8850 -13.7553 -13.7553 -13.5854 -13.5854 11.8467 11.8467 12.5923 12.5923 12.9525 12.9525 13.4238 13.4238 14.7762 14.7762 14.9687 14.9687 16.3618 16.3618 18.9855 18.9855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2527 ( 1699 PWs) bands (ev): -47.0970 -47.0970 -47.0920 -47.0920 -21.4850 -21.4850 -21.4699 -21.4699 -14.0503 -14.0503 -13.8993 -13.8993 -13.7070 -13.7070 -13.5493 -13.5493 11.9124 11.9124 12.2769 12.2769 13.4474 13.4474 13.9872 13.9872 14.1952 14.1952 14.6331 14.6331 16.6327 16.6327 17.5734 17.5734 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 0.2939 0.2939 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1698 PWs) bands (ev): -47.0924 -47.0924 -47.0924 -47.0924 -21.4826 -21.4826 -21.4821 -21.4821 -13.9255 -13.9255 -13.8697 -13.8697 -13.7778 -13.7778 -13.7108 -13.7108 12.4761 12.4761 12.6169 12.6169 12.9680 12.9680 13.1311 13.1311 14.8835 14.8835 14.9890 14.9890 16.6589 16.6589 19.6359 19.6360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1264 ( 1695 PWs) bands (ev): -47.0924 -47.0924 -47.0924 -47.0924 -21.4838 -21.4838 -21.4823 -21.4823 -13.9975 -13.9975 -13.8628 -13.8628 -13.7742 -13.7742 -13.6421 -13.6421 12.6305 12.6305 12.6735 12.6735 12.9435 12.9435 13.1735 13.1735 14.6323 14.6323 14.7867 14.7867 16.6235 16.6235 19.1106 19.1106 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 0.3076 0.3076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2527 ( 1686 PWs) bands (ev): -47.0924 -47.0924 -47.0924 -47.0924 -21.4857 -21.4857 -21.4825 -21.4825 -14.0683 -14.0683 -13.8641 -13.8641 -13.7681 -13.7681 -13.5645 -13.5645 12.7806 12.7806 12.8865 12.8865 12.9148 12.9148 13.2448 13.2448 14.2691 14.2691 14.5500 14.5500 16.7745 16.7745 17.6387 17.6387 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6212 ev ! total energy = -250.32597311 Ry Harris-Foulkes estimate = -250.32597311 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -39.34139415 Ry hartree contribution = 28.18127466 Ry xc contribution = -83.09592319 Ry ewald contribution = -156.06980821 Ry smearing contrib. (-TS) = -0.00012222 Ry convergence has been achieved in 6 iterations Writing output data file Hf.save init_run : 0.68s CPU 0.76s WALL ( 1 calls) electrons : 9.65s CPU 10.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.46s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.00s CPU 8.23s WALL ( 7 calls) sum_band : 1.48s CPU 1.52s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.01s WALL ( 7 calls) newd : 0.16s CPU 0.18s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 540 calls) cegterg : 7.74s CPU 7.91s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.50s WALL ( 252 calls) addusdens : 0.06s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 4.78s CPU 4.88s WALL ( 1019 calls) s_psi : 0.19s CPU 0.19s WALL ( 1019 calls) g_psi : 0.00s CPU 0.01s WALL ( 731 calls) cdiaghg : 2.59s CPU 2.70s WALL ( 947 calls) cegterg:over : 0.14s CPU 0.17s WALL ( 731 calls) cegterg:upda : 0.10s CPU 0.12s WALL ( 731 calls) cegterg:last : 0.11s CPU 0.06s WALL ( 252 calls) cdiaghg:chol : 0.16s CPU 0.14s WALL ( 947 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 947 calls) cdiaghg:para : 0.18s CPU 0.18s WALL ( 1894 calls) Called by h_psi: h_psi:vloc : 4.25s CPU 4.39s WALL ( 1019 calls) h_psi:vnl : 0.52s CPU 0.49s WALL ( 1019 calls) add_vuspsi : 0.23s CPU 0.26s WALL ( 1019 calls) General routines calbec : 0.35s CPU 0.30s WALL ( 1271 calls) fft : 0.02s CPU 0.02s WALL ( 211 calls) ffts : 0.00s CPU 0.01s WALL ( 56 calls) fftw : 4.80s CPU 4.95s WALL ( 102724 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 2.22s CPU 2.24s WALL ( 102991 calls) PWSCF : 11.92s CPU 13.43s WALL This run was terminated on: 19:29: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=