Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:41 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 23 16 4 973 530 82 Max 24 17 5 984 547 91 Sum 859 583 163 35251 19353 3129 bravais-lattice index = 14 lattice parameter (alat) = 6.7482 a.u. unit-cell volume = 460.9423 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 6.748212 celldm(2)= 1.000000 celldm(3)= 1.732008 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 1.732008 ) 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 0.577365 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 ) ( 0.8660039 ) 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 0.1443411), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2886823), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1443411), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2886823), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1443411), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2886823), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1443411), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2886823), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1443411), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2886823), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1443411), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2886823), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1443411), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2886823), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1443411), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2886823), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1443411), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2886823), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1443411), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2886823), 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: 35251 G-vectors FFT dimensions: ( 36, 36, 64) Smooth grid: 19353 G-vectors FFT dimensions: ( 30, 30, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 148, 32) NL pseudopotentials 0.09 Mb ( 74, 76) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 975) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 148, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 23.99025, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 4.2 secs total energy = -154.93550178 Ry Harris-Foulkes estimate = -155.07139312 Ry estimated scf accuracy < 0.29571997 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 4.8 total cpu time spent up to now is 5.8 secs total energy = -155.01104227 Ry Harris-Foulkes estimate = -155.01563908 Ry estimated scf accuracy < 0.00849611 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.54E-05, avg # of iterations = 12.3 total cpu time spent up to now is 8.7 secs total energy = -155.01748837 Ry Harris-Foulkes estimate = -155.01732641 Ry estimated scf accuracy < 0.00040172 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.67E-06, avg # of iterations = 11.5 total cpu time spent up to now is 11.3 secs total energy = -155.01754922 Ry Harris-Foulkes estimate = -155.01753900 Ry estimated scf accuracy < 0.00002835 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 4.5 total cpu time spent up to now is 13.0 secs total energy = -155.01755540 Ry Harris-Foulkes estimate = -155.01755473 Ry estimated scf accuracy < 0.00000064 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 5.0 total cpu time spent up to now is 15.0 secs total energy = -155.01755612 Ry Harris-Foulkes estimate = -155.01755612 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.75E-11, avg # of iterations = 4.6 total cpu time spent up to now is 16.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -33.8770 -33.8770 -33.8472 -33.8472 -15.2302 -15.2302 -15.0333 -15.0333 -14.7776 -14.7776 -14.6721 -14.6721 -14.6075 -14.6075 -14.5790 -14.5790 -0.4275 -0.4275 2.2196 2.2196 3.2137 3.2137 6.5121 6.5121 9.7570 9.7570 9.7684 9.7684 10.2054 10.2057 10.2177 10.2178 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 0.0000 0.1443 ( 2455 PWs) bands (ev): -33.8727 -33.8727 -33.8516 -33.8516 -15.1986 -15.1986 -15.0586 -15.0586 -14.7663 -14.7663 -14.6928 -14.6928 -14.6034 -14.6034 -14.5835 -14.5835 -0.1847 -0.1847 1.4496 1.4496 4.0297 4.0297 6.1198 6.1198 9.7490 9.7490 9.7595 9.7595 10.0597 10.0598 10.0708 10.0708 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 0.0000-0.2887 ( 2438 PWs) bands (ev): -33.8622 -33.8622 -33.8622 -33.8622 -15.1252 -15.1252 -15.1252 -15.1252 -14.7340 -14.7340 -14.7340 -14.7340 -14.5934 -14.5934 -14.5934 -14.5934 0.4909 0.4909 0.4909 0.4909 5.1643 5.1643 5.1643 5.1643 9.8365 9.8365 9.8365 9.8365 9.8465 9.8465 9.8465 9.8465 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 0.1443-0.0000 ( 2455 PWs) bands (ev): -33.8708 -33.8708 -33.8430 -33.8430 -15.2227 -15.2227 -15.0503 -15.0503 -14.7997 -14.7997 -14.6952 -14.6952 -14.6353 -14.6353 -14.6086 -14.6086 -0.1506 -0.1506 2.4207 2.4207 3.2413 3.2413 6.0399 6.0399 9.3006 9.3006 9.6580 9.6580 10.0113 10.0113 10.4625 10.4626 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 0.1443 0.1443 ( 2442 PWs) bands (ev): -33.8667 -33.8667 -33.8471 -33.8471 -15.1953 -15.1953 -15.0728 -15.0728 -14.7877 -14.7877 -14.7148 -14.7148 -14.6311 -14.6311 -14.6117 -14.6117 0.0833 0.0833 1.6598 1.6598 4.0109 4.0109 5.7636 5.7636 9.2465 9.2465 9.5889 9.5889 9.9820 9.9821 10.2752 10.2753 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 0.1443-0.2887 ( 2412 PWs) bands (ev): -33.8569 -33.8569 -33.8569 -33.8569 -15.1315 -15.1315 -15.1315 -15.1315 -14.7549 -14.7549 -14.7549 -14.7549 -14.6209 -14.6209 -14.6209 -14.6209 0.7347 0.7347 0.7347 0.7347 5.0025 5.0025 5.0025 5.0025 9.3658 9.3658 9.3658 9.3658 10.0497 10.0497 10.0497 10.0498 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 0.2887-0.0000 ( 2417 PWs) bands (ev): -33.8552 -33.8552 -33.8331 -33.8331 -15.2113 -15.2113 -15.1029 -15.1029 -14.8555 -14.8555 -14.7643 -14.7643 -14.6896 -14.6896 -14.6497 -14.6497 0.6105 0.6105 2.8788 2.8788 3.3250 3.3250 5.0094 5.0094 9.0080 9.0080 9.4842 9.4842 9.7122 9.7122 10.4370 10.4370 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 0.2887 0.1443 ( 2413 PWs) bands (ev): -33.8520 -33.8520 -33.8364 -33.8364 -15.1960 -15.1960 -15.1190 -15.1190 -14.8425 -14.8425 -14.7787 -14.7787 -14.6830 -14.6830 -14.6547 -14.6547 0.8172 0.8172 2.1956 2.1956 3.9196 3.9196 4.9076 4.9076 8.9975 8.9975 9.0738 9.0738 10.2806 10.2806 10.4155 10.4156 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 0.2887-0.2887 ( 2410 PWs) bands (ev): -33.8442 -33.8442 -33.8442 -33.8442 -15.1581 -15.1581 -15.1581 -15.1581 -14.8110 -14.8110 -14.8110 -14.8110 -14.6683 -14.6683 -14.6683 -14.6683 1.3909 1.3909 1.3909 1.3909 4.5366 4.5366 4.5366 4.5366 8.9111 8.9111 8.9111 8.9111 10.5284 10.5335 11.1110 11.1129 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 0.4330-0.0000 ( 2442 PWs) bands (ev): -33.8387 -33.8387 -33.8243 -33.8243 -15.2172 -15.2172 -15.1762 -15.1762 -14.8963 -14.8963 -14.8359 -14.8359 -14.7271 -14.7271 -14.6758 -14.6758 1.6694 1.6694 3.2403 3.2403 3.4395 3.4395 3.9450 3.9450 8.8499 8.8499 8.9839 8.9839 9.9978 9.9978 10.0782 10.0782 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 0.4330 0.1443 ( 2424 PWs) bands (ev): -33.8365 -33.8365 -33.8264 -33.8264 -15.2159 -15.2159 -15.1851 -15.1851 -14.8849 -14.8849 -14.8426 -14.8426 -14.7179 -14.7179 -14.6817 -14.6817 1.8297 1.8297 2.8291 2.8291 3.6775 3.6775 3.9608 3.9608 8.6218 8.6218 8.9872 8.9872 10.1069 10.1069 10.2586 10.2586 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 0.4330-0.2887 ( 2414 PWs) bands (ev): -33.8315 -33.8315 -33.8315 -33.8315 -15.2044 -15.2044 -15.2044 -15.2044 -14.8611 -14.8611 -14.8611 -14.8611 -14.6983 -14.6983 -14.6983 -14.6983 2.2640 2.2640 2.2640 2.2640 3.8881 3.8881 3.8881 3.8881 8.6161 8.6161 8.6161 8.6161 11.0351 11.0354 11.0358 11.0359 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 = 0.0000-0.5774 0.0000 ( 2432 PWs) bands (ev): -33.8309 -33.8309 -33.8215 -33.8215 -15.2215 -15.2215 -15.2178 -15.2178 -14.8982 -14.8982 -14.8696 -14.8696 -14.7391 -14.7391 -14.6857 -14.6857 2.7519 2.7519 2.8155 2.8155 3.4567 3.4567 3.4989 3.4989 8.5040 8.5040 9.1828 9.1828 9.9478 9.9478 10.2928 10.2928 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 = 0.0000-0.5774 0.1443 ( 2442 PWs) bands (ev): -33.8296 -33.8296 -33.8229 -33.8229 -15.2302 -15.2302 -15.2191 -15.2191 -14.8912 -14.8912 -14.8706 -14.8706 -14.7288 -14.7288 -14.6915 -14.6915 2.8392 2.8392 2.9302 2.9302 3.3617 3.3617 3.3970 3.3970 8.3504 8.3504 8.9923 8.9923 10.1584 10.1584 10.2976 10.2976 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 = 0.0000-0.5774-0.2887 ( 2396 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2296 -15.2296 -15.2296 -15.2296 -14.8775 -14.8775 -14.8775 -14.8775 -14.7078 -14.7078 -14.7078 -14.7078 3.0703 3.0703 3.0703 3.0703 3.1972 3.1972 3.1972 3.1972 8.4346 8.4346 8.4346 8.4346 10.7655 10.7655 10.7655 11.3201 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 = 0.1250 0.2165-0.0000 ( 2437 PWs) bands (ev): -33.8599 -33.8599 -33.8360 -33.8360 -15.2131 -15.2131 -15.0846 -15.0846 -14.8372 -14.8372 -14.7409 -14.7409 -14.6777 -14.6777 -14.6446 -14.6446 0.3687 0.3687 2.7516 2.7516 3.2990 3.2990 5.3166 5.3166 9.0883 9.0883 9.3799 9.3799 10.0602 10.1093 10.4419 10.4430 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 = 0.1250 0.2165 0.1443 ( 2419 PWs) bands (ev): -33.8564 -33.8564 -33.8395 -33.8395 -15.1939 -15.1939 -15.1026 -15.1026 -14.8244 -14.8244 -14.7571 -14.7571 -14.6723 -14.6723 -14.6484 -14.6484 0.5847 0.5847 2.0333 2.0333 3.9589 3.9589 5.1723 5.1723 9.0679 9.0679 9.1348 9.1348 10.1890 10.1891 10.3816 10.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2887 ( 2424 PWs) bands (ev): -33.8479 -33.8479 -33.8479 -33.8479 -15.1502 -15.1502 -15.1454 -15.1454 -14.7930 -14.7930 -14.7917 -14.7917 -14.6617 -14.6617 -14.6579 -14.6579 1.1848 1.1848 1.1856 1.1856 4.6927 4.6927 4.6947 4.6947 9.0004 9.0004 9.0028 9.0028 10.2759 10.2759 10.2788 10.2788 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 = 0.1250 0.3608-0.0000 ( 2431 PWs) bands (ev): -33.8437 -33.8437 -33.8267 -33.8267 -15.2110 -15.2110 -15.1455 -15.1455 -14.8794 -14.8794 -14.8067 -14.8067 -14.7306 -14.7306 -14.6828 -14.6828 1.2778 1.2778 3.1583 3.1583 3.4106 3.4106 4.3787 4.3787 8.8589 8.8589 9.2514 9.2514 9.8124 9.8125 9.8309 9.8309 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 = 0.1250 0.3608 0.1443 ( 2421 PWs) bands (ev): -33.8412 -33.8412 -33.8292 -33.8292 -15.2048 -15.2048 -15.1569 -15.1569 -14.8675 -14.8675 -14.8170 -14.8170 -14.7216 -14.7216 -14.6880 -14.6880 1.4577 1.4577 2.6167 2.6167 3.8139 3.8139 4.3482 4.3482 8.8141 8.8141 8.9527 8.9527 9.6279 9.6279 10.4456 10.4457 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 = 0.1250 0.3608-0.2887 ( 2416 PWs) bands (ev): -33.8352 -33.8352 -33.8352 -33.8352 -15.1903 -15.1903 -15.1768 -15.1768 -14.8466 -14.8466 -14.8357 -14.8357 -14.7051 -14.7051 -14.7015 -14.7015 1.9498 1.9498 1.9516 1.9516 4.1735 4.1735 4.1775 4.1775 8.6733 8.6733 8.6775 8.6775 10.2279 10.2279 10.2337 10.2337 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 = 0.1250 0.5052-0.0000 ( 2418 PWs) bands (ev): -33.8310 -33.8310 -33.8214 -33.8214 -15.2207 -15.2207 -15.1976 -15.1976 -14.8906 -14.8906 -14.8570 -14.8570 -14.7612 -14.7612 -14.7072 -14.7072 2.3461 2.3461 3.2509 3.2509 3.5179 3.5179 3.5599 3.5599 8.6162 8.6163 9.1578 9.1578 9.5260 9.5261 10.2505 10.2505 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 = 0.1250 0.5052 0.1443 ( 2428 PWs) bands (ev): -33.8296 -33.8296 -33.8228 -33.8228 -15.2255 -15.2255 -15.2021 -15.2021 -14.8861 -14.8861 -14.8590 -14.8590 -14.7492 -14.7492 -14.7122 -14.7122 2.4722 2.4722 3.1597 3.1597 3.4385 3.4385 3.6263 3.6263 8.3614 8.3614 8.8466 8.8466 9.5696 9.5696 10.7737 10.7738 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 = 0.1250 0.5052-0.2887 ( 2442 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2285 -15.2285 -15.2084 -15.2084 -14.8814 -14.8814 -14.8605 -14.8605 -14.7279 -14.7279 -14.7273 -14.7273 2.7970 2.7970 2.7996 2.7996 3.5602 3.5602 3.5650 3.5650 8.3065 8.3065 8.3099 8.3099 10.3052 10.3052 10.3126 10.3127 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 = 0.2500 0.4330-0.0000 ( 2427 PWs) bands (ev): -33.8311 -33.8311 -33.8213 -33.8213 -15.2159 -15.2159 -15.1810 -15.1810 -14.8781 -14.8781 -14.8394 -14.8394 -14.7885 -14.7885 -14.7346 -14.7346 2.1863 2.1863 3.3505 3.3505 3.5372 3.5372 3.7625 3.7625 8.9531 8.9531 8.9619 8.9619 9.0883 9.0883 10.2745 10.2745 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 = 0.2500 0.4330 0.1443 ( 2418 PWs) bands (ev): -33.8296 -33.8296 -33.8228 -33.8228 -15.2190 -15.2190 -15.1860 -15.1860 -14.8776 -14.8776 -14.8431 -14.8431 -14.7730 -14.7730 -14.7382 -14.7382 2.3238 2.3238 3.1055 3.1055 3.6612 3.6612 3.7865 3.7865 8.4649 8.4649 8.5223 8.5223 9.3741 9.3741 10.8439 10.8439 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 = 0.2500 0.4330-0.2887 ( 2432 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2217 -15.2217 -15.1915 -15.1915 -14.8788 -14.8788 -14.8428 -14.8428 -14.7530 -14.7530 -14.7490 -14.7490 2.6805 2.6805 2.6843 2.6843 3.7759 3.7759 3.7829 3.7829 8.1576 8.1576 8.1611 8.1611 10.0934 10.0935 10.0976 10.0976 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 = 0.2500 0.5774-0.0000 ( 2422 PWs) bands (ev): -33.8245 -33.8245 -33.8205 -33.8205 -15.2206 -15.2206 -15.1906 -15.1906 -14.8694 -14.8694 -14.8502 -14.8502 -14.8180 -14.8180 -14.7636 -14.7636 2.9652 2.9652 3.1316 3.1316 3.4448 3.4448 3.6059 3.6059 8.5844 8.5844 8.8589 8.8589 9.4217 9.4217 10.5326 10.5326 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 = 0.2500 0.5774 0.1443 ( 2425 PWs) bands (ev): -33.8239 -33.8239 -33.8211 -33.8211 -15.2272 -15.2272 -15.1927 -15.1927 -14.8857 -14.8857 -14.8446 -14.8446 -14.7966 -14.7966 -14.7650 -14.7650 3.0449 3.0449 3.2134 3.2134 3.4582 3.4582 3.5113 3.5113 8.1184 8.1184 8.2778 8.2778 9.6458 9.6458 11.0962 11.0962 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 = 0.2500 0.5774-0.2887 ( 2438 PWs) bands (ev): -33.8225 -33.8225 -33.8225 -33.8225 -15.2336 -15.2336 -15.1951 -15.1951 -14.8954 -14.8954 -14.8398 -14.8398 -14.7813 -14.7813 -14.7664 -14.7664 3.2320 3.2320 3.2339 3.2339 3.4187 3.4187 3.4293 3.4293 7.8243 7.8243 7.8265 7.8265 10.2547 10.2547 10.2583 10.2583 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 the Fermi energy is 7.1050 ev ! total energy = -155.01755613 Ry Harris-Foulkes estimate = -155.01755613 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -57.91497366 Ry hartree contribution = 33.99388967 Ry xc contribution = -27.30169795 Ry ewald contribution = -103.79477418 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CaH2.save init_run : 0.51s CPU 0.68s WALL ( 1 calls) electrons : 14.16s CPU 15.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.52s CPU 13.24s WALL ( 7 calls) sum_band : 1.38s CPU 1.41s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.24s CPU 0.24s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 450 calls) cegterg : 12.20s CPU 12.41s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 210 calls) addusdens : 0.09s CPU 0.10s WALL ( 7 calls) Called by *egterg: h_psi : 5.43s CPU 5.75s WALL ( 1759 calls) s_psi : 0.23s CPU 0.25s WALL ( 1759 calls) g_psi : 0.02s CPU 0.02s WALL ( 1519 calls) cdiaghg : 5.97s CPU 5.86s WALL ( 1729 calls) cegterg:over : 0.30s CPU 0.31s WALL ( 1519 calls) cegterg:upda : 0.29s CPU 0.25s WALL ( 1519 calls) cegterg:last : 0.09s CPU 0.10s WALL ( 245 calls) cdiaghg:chol : 0.28s CPU 0.30s WALL ( 1729 calls) cdiaghg:inve : 0.13s CPU 0.13s WALL ( 1729 calls) cdiaghg:para : 0.36s CPU 0.36s WALL ( 3458 calls) Called by h_psi: h_psi:vloc : 4.86s CPU 5.13s WALL ( 1759 calls) h_psi:vnl : 0.56s CPU 0.61s WALL ( 1759 calls) add_vuspsi : 0.28s CPU 0.31s WALL ( 1759 calls) General routines calbec : 0.36s CPU 0.37s WALL ( 1969 calls) fft : 0.03s CPU 0.04s WALL ( 232 calls) ffts : 0.00s CPU 0.01s WALL ( 60 calls) fftw : 5.30s CPU 5.57s WALL ( 105876 calls) interpolate : 0.01s CPU 0.02s WALL ( 60 calls) Parallel routines fft_scatter : 2.11s CPU 2.42s WALL ( 106168 calls) PWSCF : 16.25s CPU 20.19s WALL This run was terminated on: 16:39: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=