Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:25 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 41 36 10 1493 1266 198 Max 42 37 11 1497 1285 203 Sum 1481 1321 385 53823 45971 7197 bravais-lattice index = 14 lattice parameter (alat) = 6.3646 a.u. unit-cell volume = 325.7934 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 457.0000 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)= 6.364597 celldm(2)= 1.000000 celldm(3)= 1.263658 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.263658 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.791353 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1318922), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2637845), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.3956767), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1318922), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.2637845), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.3956767), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1318922), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.2637845), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.3956767), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1318922), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.2637845), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.3956767), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1318922), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.2637845), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.3956767), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1318922), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.2637845), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.3956767), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1318922), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.2637845), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.3956767), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1318922), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.2637845), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.3956767), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1318922), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.2637845), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.3956767), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1318922), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.2637845), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.3956767), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1318922), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.2637845), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.3956767), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1318922), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.2637845), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.3956767), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1318922), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.2637845), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.3956767), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1318922), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.2637845), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.3956767), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1318922), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.2637845), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.3956767), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 53823 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 45971 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 344, 26) NL pseudopotentials 0.13 Mb ( 172, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1495) G-vector shells 0.01 Mb ( 750) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 344, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 17.99453, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.27E-05, avg # of iterations = 4.5 total cpu time spent up to now is 9.5 secs total energy = -169.71335438 Ry Harris-Foulkes estimate = -169.72066583 Ry estimated scf accuracy < 0.01128864 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-05, avg # of iterations = 2.6 total cpu time spent up to now is 12.9 secs total energy = -169.71616716 Ry Harris-Foulkes estimate = -169.71727188 Ry estimated scf accuracy < 0.00189864 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 2.3 total cpu time spent up to now is 16.0 secs total energy = -169.71658614 Ry Harris-Foulkes estimate = -169.71658168 Ry estimated scf accuracy < 0.00004570 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 2.5 total cpu time spent up to now is 19.0 secs total energy = -169.71659331 Ry Harris-Foulkes estimate = -169.71659327 Ry estimated scf accuracy < 0.00000076 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-09, avg # of iterations = 2.5 total cpu time spent up to now is 22.9 secs total energy = -169.71659355 Ry Harris-Foulkes estimate = -169.71659357 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5797 PWs) bands (ev): -38.9346 -38.9346 -15.9631 -15.9631 -15.8917 -15.8917 -13.0382 -13.0382 -12.9327 -12.9327 -12.8773 -12.8773 -4.0026 -4.0026 6.2088 6.2088 9.8739 9.8739 9.9019 9.9019 11.2965 11.2965 14.4902 14.4902 15.0202 15.0202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1319 ( 5742 PWs) bands (ev): -38.9346 -38.9346 -15.9631 -15.9631 -15.8907 -15.8907 -13.0382 -13.0382 -12.9300 -12.9300 -12.8782 -12.8782 -3.9195 -3.9195 5.2322 5.2322 9.7963 9.7963 11.4924 11.4924 11.5002 11.5002 14.6159 14.6159 15.2058 15.2058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2638 ( 5778 PWs) bands (ev): -38.9346 -38.9346 -15.9633 -15.9633 -15.8887 -15.8887 -13.0383 -13.0383 -12.9247 -12.9247 -12.8800 -12.8800 -3.7380 -3.7380 3.9629 3.9629 10.0797 10.0797 11.9861 11.9861 13.3052 13.3052 15.7420 15.7421 15.7596 16.2507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3957 ( 5730 PWs) bands (ev): -38.9345 -38.9345 -15.9634 -15.9634 -15.8877 -15.8877 -13.0383 -13.0383 -12.9220 -12.9220 -12.8809 -12.8809 -3.6380 -3.6380 3.4591 3.4591 10.2527 10.2527 12.3291 12.3291 13.6456 13.6456 15.7066 15.7066 15.7492 15.7492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 5755 PWs) bands (ev): -38.9343 -38.9343 -15.9584 -15.9584 -15.8906 -15.8906 -13.0281 -13.0281 -12.9281 -12.9281 -12.8843 -12.8843 -3.8328 -3.8328 6.3461 6.3461 8.6927 8.6927 10.0606 10.0606 10.9581 10.9581 14.8360 14.8360 16.7125 16.7125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1319 ( 5776 PWs) bands (ev): -38.9343 -38.9343 -15.9585 -15.9585 -15.8896 -15.8896 -13.0281 -13.0281 -12.9255 -12.9255 -12.8852 -12.8852 -3.7488 -3.7488 5.3933 5.3933 8.6634 8.6634 10.9506 10.9506 11.7996 11.7996 14.8737 14.8737 16.0763 16.0764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2638 ( 5752 PWs) bands (ev): -38.9343 -38.9343 -15.9586 -15.9586 -15.8877 -15.8877 -13.0281 -13.0281 -12.9201 -12.9201 -12.8870 -12.8870 -3.5654 -3.5654 4.1254 4.1254 8.8899 8.8899 11.4111 11.4111 13.8473 13.8473 14.6334 14.6334 16.0268 16.0269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.3957 ( 5736 PWs) bands (ev): -38.9342 -38.9342 -15.9587 -15.9587 -15.8867 -15.8867 -13.0281 -13.0281 -12.9175 -12.9175 -12.8878 -12.8878 -3.4642 -3.4642 3.6197 3.6197 9.0417 9.0417 11.6727 11.6727 13.8755 13.8755 14.7010 14.7010 15.8920 15.8920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 5745 PWs) bands (ev): -38.9336 -38.9336 -15.9491 -15.9491 -15.8871 -15.8871 -13.0088 -13.0088 -12.9163 -12.9163 -12.8956 -12.8956 -3.3527 -3.3527 5.8240 5.8240 7.4269 7.4269 10.3829 10.3829 11.4069 11.4069 15.0314 15.0314 15.1788 15.1788 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 k = 0.0000 0.2500 0.1319 ( 5757 PWs) bands (ev): -38.9336 -38.9336 -15.9492 -15.9492 -15.8862 -15.8862 -13.0086 -13.0086 -12.9150 -12.9150 -12.8953 -12.8953 -3.2662 -3.2662 5.5716 5.5716 6.6440 6.6440 11.3014 11.3014 12.2060 12.2060 13.6824 13.6824 15.7359 15.7359 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 k = 0.0000 0.2500 0.2638 ( 5757 PWs) bands (ev): -38.9336 -38.9336 -15.9493 -15.9493 -15.8844 -15.8844 -13.0083 -13.0083 -12.9134 -12.9134 -12.8935 -12.8935 -3.0765 -3.0765 4.5364 4.5364 6.5591 6.5591 11.6936 11.6936 12.3392 12.3392 14.6948 14.6948 16.4960 16.4960 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 k = 0.0000 0.2500-0.3957 ( 5772 PWs) bands (ev): -38.9336 -38.9336 -15.9494 -15.9494 -15.8835 -15.8835 -13.0081 -13.0081 -12.9131 -12.9131 -12.8921 -12.8921 -2.9716 -2.9716 4.0421 4.0421 6.6626 6.6626 11.6718 11.6718 12.1103 12.1103 15.4440 15.4440 16.3566 16.3567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 5732 PWs) bands (ev): -38.9329 -38.9329 -15.9426 -15.9426 -15.8822 -15.8822 -12.9994 -12.9994 -12.9188 -12.9188 -12.8808 -12.8808 -2.7122 -2.7122 4.0712 4.0712 8.0344 8.0344 10.8312 10.8312 12.1244 12.1244 13.3693 13.3693 14.5402 14.5402 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 k = 0.0000 0.3750 0.1319 ( 5753 PWs) bands (ev): -38.9329 -38.9329 -15.9426 -15.9426 -15.8814 -15.8814 -12.9989 -12.9989 -12.9199 -12.9199 -12.8783 -12.8783 -2.6213 -2.6213 4.1431 4.1431 6.8150 6.8150 11.7353 11.7353 12.0341 12.0341 13.0740 13.0740 16.0843 16.0843 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 k = 0.0000 0.3750 0.2638 ( 5747 PWs) bands (ev): -38.9329 -38.9329 -15.9426 -15.9426 -15.8797 -15.8797 -12.9980 -12.9980 -12.9222 -12.9222 -12.8732 -12.8732 -2.4210 -2.4210 4.2343 4.2343 5.5059 5.5059 10.6427 10.6427 12.4037 12.4037 15.3328 15.3328 16.9722 16.9722 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 k = 0.0000 0.3750-0.3957 ( 5770 PWs) bands (ev): -38.9329 -38.9329 -15.9426 -15.9426 -15.8789 -15.8789 -12.9976 -12.9976 -12.9234 -12.9234 -12.8706 -12.8706 -2.3096 -2.3096 4.1717 4.1717 5.1345 5.1345 10.1776 10.1776 12.5800 12.5800 16.2365 16.2366 17.0192 17.3400 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 k = 0.0000-0.5000 0.0000 ( 5696 PWs) bands (ev): -38.9326 -38.9326 -15.9406 -15.9406 -15.8798 -15.8798 -12.9986 -12.9986 -12.9219 -12.9219 -12.8690 -12.8690 -2.3597 -2.3597 3.2872 3.2872 8.4876 8.4876 11.0976 11.0976 12.4081 12.4081 12.6541 12.6541 14.1040 14.1040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1319 ( 5748 PWs) bands (ev): -38.9327 -38.9327 -15.9406 -15.9406 -15.8790 -15.8790 -12.9981 -12.9981 -12.9231 -12.9231 -12.8665 -12.8665 -2.2656 -2.2656 3.3645 3.3645 7.1794 7.1794 11.1761 11.1761 12.2498 12.2498 13.4734 13.4734 15.5843 15.5844 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 k = 0.0000-0.5000 0.2638 ( 5734 PWs) bands (ev): -38.9326 -38.9326 -15.9406 -15.9406 -15.8775 -15.8775 -12.9970 -12.9970 -12.9256 -12.9256 -12.8612 -12.8612 -2.0578 -2.0578 3.5165 3.5165 5.7454 5.7454 9.9798 9.9798 12.7100 12.7100 15.8326 15.8326 16.8989 16.8991 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 k = 0.0000-0.5000-0.3957 ( 5748 PWs) bands (ev): -38.9326 -38.9326 -15.9406 -15.9406 -15.8767 -15.8767 -12.9965 -12.9965 -12.9269 -12.9269 -12.8585 -12.8585 -1.9416 -1.9416 3.5793 3.5793 5.2226 5.2226 9.5248 9.5248 12.8594 12.8594 16.7895 16.7897 17.4643 17.4643 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 k = 0.1250 0.1250-0.0000 ( 5747 PWs) bands (ev): -38.9341 -38.9341 -15.9535 -15.9535 -15.8899 -15.8899 -13.0167 -13.0167 -12.9243 -12.9243 -12.8918 -12.8918 -3.6627 -3.6627 6.4718 6.4718 8.6210 8.6210 9.3576 9.3576 10.3932 10.3932 16.2073 16.2073 16.9397 16.9401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1319 ( 5765 PWs) bands (ev): -38.9340 -38.9340 -15.9536 -15.9536 -15.8889 -15.8889 -13.0167 -13.0167 -12.9216 -12.9216 -12.8927 -12.8927 -3.5781 -3.5781 5.5520 5.5520 8.4971 8.4971 9.5891 9.5891 11.9726 11.9726 15.5610 15.5610 16.1283 16.1284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2638 ( 5751 PWs) bands (ev): -38.9340 -38.9340 -15.9538 -15.9538 -15.8870 -15.8870 -13.0167 -13.0167 -12.9161 -12.9161 -12.8947 -12.8947 -3.3930 -3.3930 4.2899 4.2899 8.6685 8.6685 9.9832 9.9832 14.2035 14.2035 14.6368 14.6368 15.0939 15.0939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.3957 ( 5722 PWs) bands (ev): -38.9339 -38.9339 -15.9539 -15.9539 -15.8860 -15.8860 -13.0167 -13.0167 -12.9133 -12.9133 -12.8957 -12.8957 -3.2909 -3.2909 3.7834 3.7834 8.7935 8.7935 10.2416 10.2416 13.6035 13.6035 14.5414 14.5414 16.0203 16.0203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 5746 PWs) bands (ev): -38.9334 -38.9334 -15.9438 -15.9438 -15.8871 -15.8871 -12.9948 -12.9948 -12.9149 -12.9149 -12.9032 -12.9032 -3.1822 -3.1822 5.9581 5.9581 7.6087 7.6087 9.4955 9.4955 10.7650 10.7650 15.0576 15.0576 15.9842 15.9843 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 k = 0.1250 0.2500 0.1319 ( 5753 PWs) bands (ev): -38.9333 -38.9333 -15.9439 -15.9439 -15.8862 -15.8862 -12.9946 -12.9946 -12.9144 -12.9144 -12.9022 -12.9022 -3.0953 -3.0953 5.7149 5.7149 6.8341 6.8341 9.6204 9.6204 12.3944 12.3944 13.8164 13.8164 16.0571 16.0571 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 k = 0.1250 0.2500 0.2638 ( 5756 PWs) bands (ev): -38.9333 -38.9333 -15.9441 -15.9441 -15.8844 -15.8844 -12.9943 -12.9943 -12.9148 -12.9148 -12.8985 -12.8985 -2.9050 -2.9050 4.7051 4.7051 6.7299 6.7299 9.9555 9.9555 12.4341 12.4341 14.9653 14.9653 15.3214 15.3214 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 k = 0.1250 0.2500-0.3957 ( 5756 PWs) bands (ev): -38.9333 -38.9333 -15.9441 -15.9441 -15.8835 -15.8835 -12.9942 -12.9942 -12.9154 -12.9154 -12.8963 -12.8963 -2.7997 -2.7997 4.2140 4.2140 6.8311 6.8311 10.1901 10.1901 11.8601 11.8601 14.6101 14.6101 16.4786 16.4786 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 k = 0.1250 0.3750-0.0000 ( 5731 PWs) bands (ev): -38.9327 -38.9327 -15.9369 -15.9369 -15.8828 -15.8828 -12.9854 -12.9854 -12.9219 -12.9219 -12.8839 -12.8839 -2.5407 -2.5407 4.2327 4.2327 8.1581 8.1581 10.0877 10.0877 11.4527 11.4527 13.4248 13.4248 14.6266 14.6266 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 0.9174 0.9174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1319 ( 5750 PWs) bands (ev): -38.9327 -38.9327 -15.9370 -15.9370 -15.8820 -15.8820 -12.9850 -12.9850 -12.9232 -12.9232 -12.8813 -12.8813 -2.4501 -2.4501 4.3085 4.3085 6.9921 6.9921 10.2625 10.2625 12.0963 12.0963 13.0974 13.0974 15.4681 15.4681 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 k = 0.1250 0.3750 0.2638 ( 5750 PWs) bands (ev): -38.9326 -38.9326 -15.9371 -15.9371 -15.8804 -15.8804 -12.9841 -12.9841 -12.9258 -12.9258 -12.8760 -12.8760 -2.2509 -2.2509 4.4074 4.4074 5.7073 5.7073 10.4634 10.4634 10.9720 10.9720 15.1610 15.1610 15.9714 15.9714 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 k = 0.1250 0.3750-0.3957 ( 5774 PWs) bands (ev): -38.9326 -38.9326 -15.9372 -15.9372 -15.8796 -15.8796 -12.9836 -12.9836 -12.9271 -12.9271 -12.8734 -12.8734 -2.1402 -2.1402 4.3498 4.3498 5.3426 5.3426 10.2464 10.2464 10.8910 10.8910 15.1241 15.1241 15.9144 15.9145 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 k = 0.1250-0.5000 0.0000 ( 5732 PWs) bands (ev): -38.9324 -38.9324 -15.9349 -15.9349 -15.8806 -15.8806 -12.9859 -12.9859 -12.9242 -12.9242 -12.8715 -12.8715 -2.1875 -2.1875 3.4507 3.4507 8.5749 8.5749 10.4217 10.4217 12.0247 12.0247 12.5782 12.5782 13.9406 13.9406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1319 ( 5744 PWs) bands (ev): -38.9324 -38.9324 -15.9349 -15.9349 -15.8798 -15.8798 -12.9854 -12.9854 -12.9255 -12.9255 -12.8690 -12.8690 -2.0943 -2.0943 3.5331 3.5331 7.3506 7.3506 10.6808 10.6808 11.3346 11.3346 13.5404 13.5404 14.8701 14.8701 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 k = 0.1250-0.5000 0.2638 ( 5758 PWs) bands (ev): -38.9323 -38.9323 -15.9350 -15.9350 -15.8783 -15.8783 -12.9844 -12.9844 -12.9281 -12.9281 -12.8638 -12.8638 -1.8888 -1.8888 3.6967 3.6967 5.9535 5.9535 10.0607 10.0607 11.0812 11.0812 14.9859 14.9859 15.6569 15.6569 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 k = 0.1250-0.5000-0.3957 ( 5752 PWs) bands (ev): -38.9323 -38.9323 -15.9350 -15.9350 -15.8776 -15.8776 -12.9839 -12.9839 -12.9294 -12.9294 -12.8612 -12.8612 -1.7742 -1.7742 3.7661 3.7661 5.4406 5.4406 9.6009 9.6009 11.2689 11.2689 15.1748 15.1748 15.7973 15.7974 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 k = 0.2500 0.2500-0.0000 ( 5727 PWs) bands (ev): -38.9327 -38.9327 -15.9328 -15.9328 -15.8862 -15.8862 -12.9664 -12.9664 -12.9218 -12.9218 -12.9046 -12.9046 -2.6996 -2.6996 6.0023 6.0023 7.3245 7.3245 8.3684 8.3684 11.0975 11.0975 14.5859 14.5859 15.3220 15.3221 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 k = 0.2500 0.2500 0.1319 ( 5737 PWs) bands (ev): -38.9327 -38.9327 -15.9329 -15.9329 -15.8854 -15.8854 -12.9662 -12.9662 -12.9232 -12.9232 -12.9017 -12.9017 -2.6118 -2.6118 5.8786 5.8786 7.2644 7.2644 7.5715 7.5715 12.7711 12.7711 13.9310 13.9310 14.4048 14.4048 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 k = 0.2500 0.2500 0.2638 ( 5747 PWs) bands (ev): -38.9326 -38.9326 -15.9332 -15.9332 -15.8837 -15.8837 -12.9659 -12.9659 -12.9260 -12.9260 -12.8960 -12.8960 -2.4193 -2.4193 5.1219 5.1219 6.9249 6.9249 7.8474 7.8474 12.3967 12.3967 13.3516 13.3516 15.2234 15.2234 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 k = 0.2500 0.2500-0.3957 ( 5740 PWs) bands (ev): -38.9326 -38.9326 -15.9333 -15.9333 -15.8828 -15.8828 -12.9658 -12.9658 -12.9273 -12.9273 -12.8932 -12.8932 -2.3127 -2.3127 4.6660 4.6660 6.9708 6.9708 8.0801 8.0801 11.7261 11.7261 12.9702 12.9702 15.4775 15.4775 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 5742 PWs) bands (ev): -38.9320 -38.9320 -15.9249 -15.9249 -15.8837 -15.8837 -12.9647 -12.9647 -12.9193 -12.9193 -12.8867 -12.8867 -2.0540 -2.0540 4.6445 4.6445 7.3804 7.3804 9.1213 9.1213 11.7109 11.7109 13.3294 13.3294 13.8756 13.8756 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 k = 0.2500 0.3750 0.1319 ( 5735 PWs) bands (ev): -38.9320 -38.9320 -15.9250 -15.9250 -15.8830 -15.8830 -12.9649 -12.9649 -12.9201 -12.9201 -12.8842 -12.8842 -1.9648 -1.9648 4.7300 4.7300 7.2051 7.2051 8.2025 8.2025 12.3590 12.3590 13.1939 13.1939 13.7418 13.7418 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 0.2987 0.2987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.2638 ( 5748 PWs) bands (ev): -38.9320 -38.9320 -15.9253 -15.9253 -15.8814 -15.8814 -12.9653 -12.9653 -12.9218 -12.9218 -12.8790 -12.8790 -1.7689 -1.7689 4.8493 4.8493 6.2705 6.2705 8.1806 8.1806 11.0690 11.0690 13.3309 13.3309 13.8350 13.8350 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 0.6802 0.6802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.3957 ( 5760 PWs) bands (ev): -38.9319 -38.9319 -15.9254 -15.9254 -15.8807 -15.8807 -12.9656 -12.9656 -12.9226 -12.9226 -12.8764 -12.8764 -1.6603 -1.6603 4.8113 4.8113 5.9361 5.9361 8.3708 8.3708 10.5027 10.5027 12.9867 12.9867 13.8280 13.8280 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 k = 0.2500-0.5000 0.0000 ( 5742 PWs) bands (ev): -38.9317 -38.9317 -15.9225 -15.9225 -15.8821 -15.8821 -12.9710 -12.9710 -12.9159 -12.9159 -12.8740 -12.8740 -1.6972 -1.6972 3.8814 3.8814 7.6533 7.6533 9.6106 9.6106 12.3258 12.3258 12.5422 12.5422 13.0784 13.0784 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 k = 0.2500-0.5000 0.1319 ( 5744 PWs) bands (ev): -38.9317 -38.9317 -15.9226 -15.9226 -15.8814 -15.8814 -12.9714 -12.9714 -12.9163 -12.9163 -12.8718 -12.8718 -1.6071 -1.6071 3.9787 3.9787 7.4638 7.4638 8.7146 8.7146 11.5709 11.5709 12.7574 12.7574 13.7460 13.7460 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 k = 0.2500-0.5000 0.2638 ( 5742 PWs) bands (ev): -38.9317 -38.9317 -15.9229 -15.9229 -15.8800 -15.8800 -12.9722 -12.9722 -12.9172 -12.9172 -12.8672 -12.8672 -1.4093 -1.4093 4.1767 4.1767 6.5176 6.5176 8.6221 8.6221 10.3147 10.3147 12.8574 12.8574 13.8558 13.8558 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 k = 0.2500-0.5000-0.3957 ( 5776 PWs) bands (ev): -38.9317 -38.9317 -15.9231 -15.9231 -15.8793 -15.8793 -12.9726 -12.9726 -12.9177 -12.9177 -12.8648 -12.8648 -1.2994 -1.2994 4.2660 4.2660 6.0632 6.0632 8.7930 8.7930 9.8115 9.8115 12.9019 12.9019 13.4129 13.4129 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 k = 0.3750 0.3750-0.0000 ( 5750 PWs) bands (ev): -38.9314 -38.9314 -15.9154 -15.9154 -15.8835 -15.8835 -12.9742 -12.9742 -12.8881 -12.8881 -12.8856 -12.8856 -1.3980 -1.3980 4.7835 4.7835 5.9670 5.9670 9.7423 9.7423 11.5391 11.5391 12.6694 12.6694 13.9985 13.9986 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 k = 0.3750 0.3750 0.1319 ( 5750 PWs) bands (ev): -38.9313 -38.9313 -15.9156 -15.9156 -15.8828 -15.8828 -12.9752 -12.9752 -12.8887 -12.8887 -12.8828 -12.8828 -1.3115 -1.3115 4.8800 4.8800 6.1198 6.1198 8.5533 8.5533 11.6343 11.6343 12.7703 12.7703 13.1874 13.1874 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 k = 0.3750 0.3750 0.2638 ( 5750 PWs) bands (ev): -38.9313 -38.9313 -15.9161 -15.9161 -15.8814 -15.8814 -12.9770 -12.9770 -12.8900 -12.8900 -12.8771 -12.8771 -1.1222 -1.1222 5.0489 5.0489 6.4889 6.4889 7.2550 7.2550 11.2466 11.2466 11.6321 11.6321 12.2016 12.2016 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 k = 0.3750 0.3750-0.3957 ( 5738 PWs) bands (ev): -38.9313 -38.9313 -15.9163 -15.9163 -15.8807 -15.8807 -12.9780 -12.9780 -12.8906 -12.8906 -12.8742 -12.8742 -1.0176 -1.0176 5.0903 5.0903 6.7018 6.7018 6.8564 6.8564 10.5956 10.5956 11.3985 11.3985 11.9837 11.9837 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 k = 0.3750-0.5000 0.0000 ( 5740 PWs) bands (ev): -38.9311 -38.9311 -15.9125 -15.9125 -15.8828 -15.8828 -12.9816 -12.9816 -12.8856 -12.8856 -12.8707 -12.8707 -1.0321 -1.0321 4.2998 4.2998 5.9443 5.9443 10.1448 10.1448 10.9811 10.9811 13.1682 13.1683 13.8428 13.9941 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 k = 0.3750-0.5000 0.1319 ( 5758 PWs) bands (ev): -38.9311 -38.9311 -15.9127 -15.9127 -15.8821 -15.8821 -12.9827 -12.9827 -12.8840 -12.8840 -12.8701 -12.8701 -0.9478 -0.9478 4.4149 4.4149 6.1015 6.1015 9.0524 9.0524 10.9467 10.9467 12.2436 12.2436 13.2021 13.2021 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 k = 0.3750-0.5000 0.2638 ( 5762 PWs) bands (ev): -38.9310 -38.9310 -15.9132 -15.9132 -15.8808 -15.8808 -12.9848 -12.9848 -12.8819 -12.8819 -12.8677 -12.8677 -0.7640 -0.7640 4.6563 4.6563 6.4640 6.4640 7.7618 7.7618 10.5836 10.5836 11.1737 11.1737 11.9359 11.9359 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 k = 0.3750-0.5000-0.3957 ( 5780 PWs) bands (ev): -38.9310 -38.9310 -15.9134 -15.9134 -15.8802 -15.8802 -12.9858 -12.9858 -12.8815 -12.8815 -12.8659 -12.8659 -0.6627 -0.6627 4.7744 4.7744 6.6558 6.6558 7.3419 7.3419 10.0795 10.0795 11.0633 11.0633 11.3441 11.3441 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 k =-0.5000-0.5000 0.0000 ( 5756 PWs) bands (ev): -38.9308 -38.9308 -15.9093 -15.9093 -15.8826 -15.8826 -12.9888 -12.9888 -12.8783 -12.8783 -12.8607 -12.8607 -0.6577 -0.6577 4.2458 4.2458 5.4717 5.4717 10.3286 10.3286 10.4987 10.4987 13.7936 13.7938 14.1277 14.1278 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 k =-0.5000-0.5000 0.1319 ( 5760 PWs) bands (ev): -38.9308 -38.9308 -15.9095 -15.9095 -15.8819 -15.8819 -12.9900 -12.9900 -12.8754 -12.8754 -12.8614 -12.8614 -0.5783 -0.5783 4.3706 4.3706 5.6549 5.6549 9.5529 9.5529 10.3229 10.3229 12.4133 12.4133 12.6657 12.6657 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 k =-0.5000-0.5000 0.2638 ( 5760 PWs) bands (ev): -38.9307 -38.9307 -15.9100 -15.9100 -15.8807 -15.8807 -12.9923 -12.9923 -12.8696 -12.8696 -12.8626 -12.8626 -0.4056 -0.4056 4.6404 4.6404 6.1073 6.1073 8.3219 8.3219 10.3094 10.3094 10.8381 10.8381 10.9812 10.9812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3957 ( 5800 PWs) bands (ev): -38.9307 -38.9307 -15.9103 -15.9103 -15.8801 -15.8801 -12.9935 -12.9935 -12.8667 -12.8667 -12.8632 -12.8632 -0.3110 -0.3110 4.7828 4.7828 6.4085 6.4085 7.8711 7.8711 10.1930 10.1930 10.2206 10.2206 10.3340 10.3340 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 the Fermi energy is 8.1909 ev ! total energy = -169.71659356 Ry Harris-Foulkes estimate = -169.71659356 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70.17376104 Ry hartree contribution = 42.18090012 Ry xc contribution = -35.89271652 Ry ewald contribution = -105.83090113 Ry smearing contrib. (-TS) = -0.00011498 Ry convergence has been achieved in 6 iterations Writing output data file LiBi.save init_run : 1.05s CPU 1.18s WALL ( 1 calls) electrons : 23.02s CPU 23.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.98s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.60s CPU 20.03s WALL ( 7 calls) sum_band : 3.20s CPU 3.26s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.19s CPU 0.21s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 900 calls) cegterg : 18.72s CPU 19.02s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.45s WALL ( 420 calls) addusdens : 0.16s CPU 0.17s WALL ( 7 calls) Called by *egterg: h_psi : 14.22s CPU 14.43s WALL ( 1686 calls) s_psi : 0.30s CPU 0.29s WALL ( 1686 calls) g_psi : 0.05s CPU 0.04s WALL ( 1206 calls) cdiaghg : 3.62s CPU 3.67s WALL ( 1566 calls) cegterg:over : 0.38s CPU 0.45s WALL ( 1206 calls) cegterg:upda : 0.37s CPU 0.39s WALL ( 1206 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 420 calls) cdiaghg:chol : 0.20s CPU 0.21s WALL ( 1566 calls) cdiaghg:inve : 0.07s CPU 0.04s WALL ( 1566 calls) cdiaghg:para : 0.27s CPU 0.27s WALL ( 3132 calls) Called by h_psi: h_psi:vloc : 13.54s CPU 13.73s WALL ( 1686 calls) h_psi:vnl : 0.66s CPU 0.68s WALL ( 1686 calls) add_vuspsi : 0.32s CPU 0.34s WALL ( 1686 calls) General routines calbec : 0.44s CPU 0.43s WALL ( 2106 calls) fft : 0.06s CPU 0.05s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 15.12s CPU 15.32s WALL ( 142824 calls) interpolate : 0.03s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 5.02s CPU 5.02s WALL ( 143091 calls) PWSCF : 27.02s CPU 28.95s WALL This run was terminated on: 14:26:54 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=