Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:13:47 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 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 29 20 5 1287 706 107 Max 30 21 6 1296 723 116 Sum 1069 733 211 46529 25697 4043 bravais-lattice index = 14 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 607.7997 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.558904 celldm(2)= 1.000000 celldm(3)= 1.625000 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 1.625000 ) 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 0.615385 ) PseudoPot. # 1 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 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 ) ( -0.8125000 ) 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 ) ( 0.8125000 ) 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 ) ( -0.8125000 ) 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 ) ( -0.8125000 ) 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 ) ( 0.8125000 ) 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 ) ( 0.8125000 ) 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 ) ( 0.8125000 ) 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 ) ( -0.8125000 ) 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 ) ( 0.8125000 ) 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 ) ( 0.8125000 ) 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 ) ( -0.8125000 ) 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 ) ( -0.8125000 ) 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 0.1538462), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3076923), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1538462), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3076923), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1538462), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3076923), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1538462), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3076923), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1538462), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3076923), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1538462), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3076923), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1538462), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3076923), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1538462), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3076923), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1538462), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3076923), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1538462), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3076923), 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: 46529 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 25697 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 184, 28) NL pseudopotentials 0.10 Mb ( 92, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1296) G-vector shells 0.00 Mb ( 625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 184, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 19.99029, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 14.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.29E-05, avg # of iterations = 13.1 total cpu time spent up to now is 7.6 secs total energy = -150.14806228 Ry Harris-Foulkes estimate = -150.14738385 Ry estimated scf accuracy < 0.00248581 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.24E-05, avg # of iterations = 3.7 total cpu time spent up to now is 9.0 secs total energy = -150.14844249 Ry Harris-Foulkes estimate = -150.14830223 Ry estimated scf accuracy < 0.00017184 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.59E-07, avg # of iterations = 8.8 total cpu time spent up to now is 11.3 secs total energy = -150.14852711 Ry Harris-Foulkes estimate = -150.14851771 Ry estimated scf accuracy < 0.00001449 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 4.9 total cpu time spent up to now is 13.2 secs total energy = -150.14853254 Ry Harris-Foulkes estimate = -150.14853276 Ry estimated scf accuracy < 0.00000041 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 4.9 total cpu time spent up to now is 15.2 secs total energy = -150.14853287 Ry Harris-Foulkes estimate = -150.14853290 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 4.3 total cpu time spent up to now is 16.9 secs total energy = -150.14853289 Ry Harris-Foulkes estimate = -150.14853290 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-11, avg # of iterations = 4.0 total cpu time spent up to now is 18.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3201 PWs) bands (ev): -37.6059 -37.6059 -37.5958 -37.5958 -18.8309 -18.8309 -18.7816 -18.7816 -18.4712 -18.4712 -18.4186 -18.4186 -18.4027 -18.4027 -18.3958 -18.3958 0.6615 0.6615 3.6187 3.6187 4.3847 4.3847 6.7936 6.7937 6.8059 6.8059 6.8227 6.8228 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 k = 0.0000 0.0000 0.1538 ( 3207 PWs) bands (ev): -37.6044 -37.6044 -37.5973 -37.5973 -18.8231 -18.8231 -18.7882 -18.7882 -18.4611 -18.4611 -18.4164 -18.4164 -18.4075 -18.4075 -18.4051 -18.4051 0.9144 0.9144 2.7032 2.7032 5.1579 5.1579 6.5893 6.5893 6.7421 6.7421 6.7523 6.7524 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 k = 0.0000 0.0000-0.3077 ( 3194 PWs) bands (ev): -37.6009 -37.6009 -37.6009 -37.6009 -18.8050 -18.8050 -18.8050 -18.8050 -18.4350 -18.4350 -18.4350 -18.4350 -18.4107 -18.4107 -18.4107 -18.4107 1.6369 1.6369 1.6369 1.6369 5.9837 5.9837 5.9837 5.9837 6.7881 6.7884 6.7892 6.7893 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 k = 0.0000 0.1443-0.0000 ( 3200 PWs) bands (ev): -37.6046 -37.6046 -37.5952 -37.5952 -18.8324 -18.8324 -18.7876 -18.7876 -18.4714 -18.4714 -18.4256 -18.4256 -18.4114 -18.4114 -18.3989 -18.3989 0.8842 0.8842 3.8349 3.8349 4.4180 4.4180 6.3940 6.3940 6.8580 6.8581 6.9579 6.9579 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 k = 0.0000 0.1443 0.1538 ( 3195 PWs) bands (ev): -37.6032 -37.6032 -37.5966 -37.5966 -18.8255 -18.8255 -18.7937 -18.7937 -18.4621 -18.4621 -18.4229 -18.4229 -18.4173 -18.4173 -18.4060 -18.4060 1.1327 1.1327 2.8954 2.8954 5.1847 5.1847 6.4350 6.4350 6.6225 6.6228 6.7825 6.7830 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 k = 0.0000 0.1443-0.3077 ( 3178 PWs) bands (ev): -37.5999 -37.5999 -37.5999 -37.5999 -18.8091 -18.8091 -18.8091 -18.8091 -18.4391 -18.4391 -18.4391 -18.4391 -18.4156 -18.4156 -18.4156 -18.4156 1.8434 1.8434 1.8434 1.8434 5.9665 5.9665 5.9665 5.9665 6.5827 6.5828 6.5828 6.5830 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 k = 0.0000 0.2887-0.0000 ( 3206 PWs) bands (ev): -37.6014 -37.6014 -37.5939 -37.5939 -18.8364 -18.8364 -18.8031 -18.8031 -18.4717 -18.4717 -18.4399 -18.4399 -18.4338 -18.4338 -18.4059 -18.4059 1.5257 1.5257 4.3928 4.3928 4.5323 4.5323 5.7168 5.7168 6.4362 6.4363 6.7073 6.7074 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1538 ( 3202 PWs) bands (ev): -37.6003 -37.6003 -37.5950 -37.5950 -18.8316 -18.8316 -18.8080 -18.8080 -18.4661 -18.4661 -18.4403 -18.4403 -18.4342 -18.4342 -18.4108 -18.4108 1.7595 1.7595 3.4152 3.4152 5.2279 5.2279 5.8167 5.8167 6.4211 6.4211 6.4650 6.4650 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 k = 0.0000 0.2887-0.3077 ( 3200 PWs) bands (ev): -37.5977 -37.5977 -37.5977 -37.5977 -18.8198 -18.8198 -18.8198 -18.8198 -18.4529 -18.4529 -18.4529 -18.4529 -18.4228 -18.4228 -18.4228 -18.4228 2.4280 2.4280 2.4280 2.4280 5.7658 5.7658 5.7658 5.7658 6.2476 6.2476 6.2476 6.2477 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 k = 0.0000 0.4330-0.0000 ( 3198 PWs) bands (ev): -37.5978 -37.5978 -37.5929 -37.5929 -18.8402 -18.8402 -18.8207 -18.8207 -18.4734 -18.4734 -18.4572 -18.4572 -18.4483 -18.4483 -18.4141 -18.4141 2.5003 2.5003 4.7299 4.7299 4.8217 4.8217 4.9017 4.9017 6.1899 6.1901 6.3195 6.3196 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1538 ( 3206 PWs) bands (ev): -37.5971 -37.5971 -37.5936 -37.5936 -18.8378 -18.8378 -18.8240 -18.8240 -18.4732 -18.4732 -18.4621 -18.4621 -18.4400 -18.4400 -18.4168 -18.4168 2.7025 2.7025 4.0698 4.0698 4.9424 4.9424 5.2166 5.2166 6.0554 6.0555 6.3322 6.3323 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 k = 0.0000 0.4330-0.3077 ( 3210 PWs) bands (ev): -37.5954 -37.5954 -37.5954 -37.5954 -18.8314 -18.8314 -18.8314 -18.8314 -18.4694 -18.4694 -18.4694 -18.4694 -18.4262 -18.4262 -18.4262 -18.4262 3.2713 3.2713 3.2713 3.2713 5.1984 5.1984 5.1984 5.1984 6.1018 6.1018 6.1019 6.1019 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 k = 0.0000-0.5774 0.0000 ( 3198 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8297 -18.8297 -18.4726 -18.4726 -18.4697 -18.4697 -18.4488 -18.4488 -18.4184 -18.4184 3.4811 3.4811 3.8904 3.8904 4.8703 4.8703 5.0035 5.0035 5.9270 5.9270 6.4572 6.4573 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 k = 0.0000-0.5774 0.1538 ( 3202 PWs) bands (ev): -37.5956 -37.5956 -37.5933 -37.5933 -18.8397 -18.8397 -18.8319 -18.8319 -18.4744 -18.4744 -18.4738 -18.4738 -18.4401 -18.4401 -18.4199 -18.4199 3.6433 3.6433 3.9455 3.9455 4.7481 4.7481 4.9225 4.9225 5.8356 5.8356 6.3567 6.3567 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3077 ( 3236 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8365 -18.8365 -18.8365 -18.8365 -18.4764 -18.4764 -18.4764 -18.4764 -18.4273 -18.4273 -18.4273 -18.4273 3.9500 3.9500 3.9500 3.9500 4.6502 4.6502 4.6502 4.6502 6.0349 6.0349 6.0349 6.0349 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 0.4253 0.4253 0.4253 0.4253 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3206 PWs) bands (ev): -37.6024 -37.6024 -37.5943 -37.5943 -18.8352 -18.8352 -18.7983 -18.7983 -18.4713 -18.4713 -18.4366 -18.4366 -18.4265 -18.4265 -18.4044 -18.4044 1.3169 1.3169 4.2277 4.2277 4.4943 4.4943 5.9472 5.9472 6.5221 6.5221 6.8685 6.8693 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 k = 0.1250 0.2165 0.1538 ( 3189 PWs) bands (ev): -37.6012 -37.6012 -37.5954 -37.5954 -18.8297 -18.8297 -18.8035 -18.8035 -18.4644 -18.4644 -18.4342 -18.4342 -18.4308 -18.4308 -18.4097 -18.4097 1.5560 1.5560 3.2536 3.2536 5.2267 5.2267 6.0244 6.0244 6.5193 6.5194 6.5331 6.5331 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 k = 0.1250 0.2165-0.3077 ( 3196 PWs) bands (ev): -37.5983 -37.5983 -37.5983 -37.5983 -18.8167 -18.8167 -18.8164 -18.8164 -18.4502 -18.4502 -18.4458 -18.4458 -18.4238 -18.4238 -18.4198 -18.4198 2.2402 2.2402 2.2402 2.2402 5.8747 5.8747 5.8759 5.8759 6.3111 6.3111 6.3125 6.3125 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 k = 0.1250 0.3608-0.0000 ( 3212 PWs) bands (ev): -37.5990 -37.5990 -37.5932 -37.5932 -18.8391 -18.8391 -18.8148 -18.8148 -18.4711 -18.4711 -18.4512 -18.4512 -18.4459 -18.4459 -18.4137 -18.4137 2.1299 2.1299 4.6683 4.6683 4.7801 4.7801 5.2926 5.2926 6.2283 6.2284 6.4247 6.4248 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 0.1639 0.1639 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1538 ( 3198 PWs) bands (ev): -37.5981 -37.5981 -37.5940 -37.5940 -18.8359 -18.8359 -18.8186 -18.8186 -18.4699 -18.4699 -18.4537 -18.4537 -18.4408 -18.4408 -18.4166 -18.4166 2.3472 2.3472 3.8626 3.8626 5.1905 5.1905 5.4284 5.4284 6.2370 6.2371 6.3205 6.3205 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 k = 0.1250 0.3608-0.3077 ( 3200 PWs) bands (ev): -37.5960 -37.5960 -37.5960 -37.5960 -18.8280 -18.8280 -18.8272 -18.8272 -18.4670 -18.4670 -18.4592 -18.4592 -18.4306 -18.4306 -18.4237 -18.4237 2.9659 2.9659 2.9660 2.9660 5.5027 5.5027 5.5051 5.5051 6.0936 6.0936 6.0970 6.0970 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 k = 0.1250 0.5052-0.0000 ( 3198 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8406 -18.8406 -18.8285 -18.8285 -18.4717 -18.4717 -18.4659 -18.4659 -18.4512 -18.4512 -18.4221 -18.4221 3.1948 3.1948 4.3772 4.3772 4.8964 4.8964 4.9903 4.9903 6.0087 6.0087 6.4319 6.4319 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 k = 0.1250 0.5052 0.1538 ( 3203 PWs) bands (ev): -37.5956 -37.5956 -37.5933 -37.5933 -18.8395 -18.8395 -18.8308 -18.8308 -18.4758 -18.4758 -18.4685 -18.4685 -18.4425 -18.4425 -18.4228 -18.4228 3.3714 3.3714 4.3401 4.3401 4.6995 4.6995 5.0832 5.0832 5.8309 5.8309 6.2844 6.2844 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 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3077 ( 3212 PWs) bands (ev): -37.5945 -37.5945 -37.5945 -37.5945 -18.8363 -18.8363 -18.8352 -18.8352 -18.4791 -18.4791 -18.4703 -18.4703 -18.4334 -18.4334 -18.4257 -18.4257 3.8420 3.8420 3.8428 3.8428 4.9020 4.9020 4.9046 4.9046 5.9283 5.9284 5.9317 5.9317 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 k = 0.2500 0.4330-0.0000 ( 3208 PWs) bands (ev): -37.5961 -37.5961 -37.5928 -37.5928 -18.8405 -18.8405 -18.8274 -18.8274 -18.4686 -18.4686 -18.4645 -18.4645 -18.4526 -18.4526 -18.4266 -18.4266 3.0487 3.0487 4.8697 4.8697 4.8912 4.8912 4.9240 4.9240 6.3032 6.3033 6.3307 6.3309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1538 ( 3207 PWs) bands (ev): -37.5956 -37.5956 -37.5933 -37.5933 -18.8392 -18.8392 -18.8299 -18.8299 -18.4756 -18.4756 -18.4643 -18.4643 -18.4453 -18.4453 -18.4260 -18.4260 3.2380 3.2380 4.4772 4.4772 5.0041 5.0041 5.0194 5.0195 6.0201 6.0201 6.0257 6.0257 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 k = 0.2500 0.4330-0.3077 ( 3202 PWs) bands (ev): -37.5944 -37.5944 -37.5944 -37.5944 -18.8359 -18.8359 -18.8343 -18.8343 -18.4795 -18.4795 -18.4656 -18.4656 -18.4386 -18.4386 -18.4263 -18.4263 3.7656 3.7656 3.7664 3.7664 5.2051 5.2051 5.2089 5.2089 5.7394 5.7394 5.7435 5.7435 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 k = 0.2500 0.5774-0.0000 ( 3198 PWs) bands (ev): -37.5944 -37.5944 -37.5931 -37.5931 -18.8392 -18.8392 -18.8344 -18.8344 -18.4702 -18.4702 -18.4683 -18.4683 -18.4508 -18.4508 -18.4356 -18.4356 4.0069 4.0069 4.1853 4.1853 4.7797 4.7797 5.1312 5.1312 5.9558 5.9558 6.1612 6.1612 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1538 ( 3198 PWs) bands (ev): -37.5943 -37.5943 -37.5933 -37.5933 -18.8392 -18.8392 -18.8357 -18.8357 -18.4791 -18.4791 -18.4678 -18.4678 -18.4449 -18.4449 -18.4317 -18.4317 4.1876 4.1876 4.2924 4.2924 4.9039 4.9039 4.9663 4.9663 5.5664 5.5665 5.9108 5.9109 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 k = 0.2500 0.5774-0.3077 ( 3196 PWs) bands (ev): -37.5938 -37.5938 -37.5938 -37.5938 -18.8390 -18.8390 -18.8371 -18.8371 -18.4845 -18.4845 -18.4684 -18.4684 -18.4417 -18.4417 -18.4275 -18.4275 4.5131 4.5131 4.5189 4.5189 4.7917 4.7917 4.7990 4.7991 5.4378 5.4378 5.4395 5.4395 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6461 ev ! total energy = -150.14853289 Ry Harris-Foulkes estimate = -150.14853289 Ry estimated scf accuracy < 2.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -81.06663481 Ry hartree contribution = 40.82847518 Ry xc contribution = -23.99445952 Ry ewald contribution = -85.91582076 Ry smearing contrib. (-TS) = -0.00009299 Ry convergence has been achieved in 7 iterations Writing output data file Ca.save init_run : 0.56s CPU 0.82s WALL ( 1 calls) electrons : 15.37s CPU 16.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.50s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 13.43s CPU 14.57s WALL ( 8 calls) sum_band : 1.63s CPU 1.67s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.26s CPU 0.27s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 510 calls) cegterg : 12.93s CPU 13.16s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.48s WALL ( 240 calls) addusdens : 0.14s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 6.68s CPU 6.95s WALL ( 1844 calls) s_psi : 0.27s CPU 0.25s WALL ( 1844 calls) g_psi : 0.03s CPU 0.02s WALL ( 1574 calls) cdiaghg : 5.33s CPU 5.39s WALL ( 1784 calls) cegterg:over : 0.34s CPU 0.34s WALL ( 1574 calls) cegterg:upda : 0.31s CPU 0.27s WALL ( 1574 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 282 calls) cdiaghg:chol : 0.30s CPU 0.28s WALL ( 1784 calls) cdiaghg:inve : 0.09s CPU 0.10s WALL ( 1784 calls) cdiaghg:para : 0.26s CPU 0.35s WALL ( 3568 calls) Called by h_psi: h_psi:vloc : 6.14s CPU 6.35s WALL ( 1844 calls) h_psi:vnl : 0.54s CPU 0.59s WALL ( 1844 calls) add_vuspsi : 0.28s CPU 0.32s WALL ( 1844 calls) General routines calbec : 0.31s CPU 0.33s WALL ( 2084 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 6.69s CPU 6.85s WALL ( 106904 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.64s CPU 2.66s WALL ( 107210 calls) PWSCF : 17.49s CPU 22.85s WALL This run was terminated on: 16:14:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=