Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 30 8 897 667 103 Max 38 31 9 900 679 109 Sum 1345 1111 313 32311 24309 3839 bravais-lattice index = 14 lattice parameter (alat) = 7.7374 a.u. unit-cell volume = 327.5384 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 7.737353 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 32311 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 180, 24) NL pseudopotentials 0.07 Mb ( 90, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 899) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 180, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99370, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 22.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 1.7 total cpu time spent up to now is 8.3 secs total energy = -132.17753501 Ry Harris-Foulkes estimate = -132.21027115 Ry estimated scf accuracy < 0.05428633 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.1 secs total energy = -132.19177945 Ry Harris-Foulkes estimate = -132.19868758 Ry estimated scf accuracy < 0.01351035 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 13.9 secs total energy = -132.19465348 Ry Harris-Foulkes estimate = -132.19451858 Ry estimated scf accuracy < 0.00027787 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 3.9 total cpu time spent up to now is 17.6 secs total energy = -132.19469138 Ry Harris-Foulkes estimate = -132.19468890 Ry estimated scf accuracy < 0.00000110 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-09, avg # of iterations = 2.6 total cpu time spent up to now is 20.7 secs total energy = -132.19469213 Ry Harris-Foulkes estimate = -132.19469189 Ry estimated scf accuracy < 0.00000010 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 2.1 total cpu time spent up to now is 23.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -48.6673 -48.6673 -20.7008 -20.7008 -20.5221 -20.5221 -20.5221 -20.5221 -12.0918 -12.0918 0.3157 0.3157 0.4415 0.4415 0.4415 0.4415 5.2161 5.2161 11.3553 11.3553 11.3553 11.3553 11.3562 11.3562 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 k = 0.0000 0.0000 0.1531 ( 3032 PWs) bands (ev): -48.6672 -48.6672 -20.7017 -20.7017 -20.5239 -20.5239 -20.5221 -20.5221 -12.0548 -12.0548 0.0626 0.0626 0.3359 0.3359 0.4070 0.4070 5.6797 5.6797 10.8233 10.8233 11.5240 11.5240 11.5243 11.5243 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 k = 0.0000 0.0000 0.3062 ( 3028 PWs) bands (ev): -48.6670 -48.6670 -20.7044 -20.7044 -20.5287 -20.5287 -20.5226 -20.5226 -11.9636 -11.9636 -0.5714 -0.5714 0.2475 0.2475 0.3262 0.3262 6.6398 6.6398 10.1869 10.1869 11.5480 11.5480 11.5516 11.5516 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 k = 0.0000 0.0000 0.4593 ( 3019 PWs) bands (ev): -48.6669 -48.6669 -20.7072 -20.7072 -20.5334 -20.5334 -20.5231 -20.5231 -11.8693 -11.8693 -1.1001 -1.1001 0.1697 0.1697 0.2486 0.2486 7.3412 7.3412 10.1735 10.1735 11.2371 11.2371 11.2429 11.2429 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 k = 0.0000 0.0000-0.6124 ( 3040 PWs) bands (ev): -48.6668 -48.6668 -20.7085 -20.7085 -20.5355 -20.5355 -20.5234 -20.5234 -11.8292 -11.8292 -1.2988 -1.2988 0.1385 0.1385 0.2172 0.2172 7.5139 7.5139 10.3992 10.3992 11.0967 11.0967 11.1031 11.1031 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 k = 0.0000 0.1443-0.0510 ( 3032 PWs) bands (ev): -48.6672 -48.6672 -20.7017 -20.7017 -20.5239 -20.5239 -20.5221 -20.5221 -12.0548 -12.0548 0.0626 0.0626 0.3359 0.3359 0.4070 0.4070 5.6797 5.6797 10.8233 10.8233 11.5240 11.5240 11.5243 11.5243 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 k = 0.0000 0.1443 0.1021 ( 3027 PWs) bands (ev): -48.6672 -48.6672 -20.7020 -20.7020 -20.5239 -20.5239 -20.5227 -20.5227 -12.0434 -12.0434 0.0429 0.0429 0.2875 0.2875 0.3565 0.3565 5.8290 5.8290 10.5897 10.5897 11.6613 11.6613 11.6658 11.6658 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 k = 0.0000 0.1443 0.2552 ( 3016 PWs) bands (ev): -48.6670 -48.6670 -20.7040 -20.7040 -20.5275 -20.5275 -20.5233 -20.5233 -11.9723 -11.9723 -0.4160 -0.4160 0.1942 0.1942 0.2714 0.2714 6.6303 6.6303 10.0229 10.0229 11.3613 11.3614 11.8787 11.8787 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 k = 0.0000 0.1443 0.4082 ( 3006 PWs) bands (ev): -48.6668 -48.6668 -20.7066 -20.7066 -20.5320 -20.5320 -20.5238 -20.5238 -11.8809 -11.8809 -0.9205 -0.9205 0.0936 0.0936 0.1768 0.1768 7.4910 7.4910 9.8564 9.8564 10.7817 10.7817 11.6586 11.6586 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 k = 0.0000 0.1443-0.6634 ( 3039 PWs) bands (ev): -48.6668 -48.6668 -20.7085 -20.7085 -20.5348 -20.5348 -20.5244 -20.5244 -11.8232 -11.8232 -1.1949 -1.1949 0.0050 0.0050 0.1426 0.1426 7.8597 7.8597 10.0310 10.0310 10.7071 10.7071 11.3996 11.3996 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 k = 0.0000 0.1443-0.5103 ( 3035 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5343 -20.5343 -20.5243 -20.5243 -11.8356 -11.8356 -1.1339 -1.1339 -0.0179 -0.0179 0.1845 0.1845 7.8193 7.8193 10.0674 10.0674 10.6710 10.6710 11.3837 11.3837 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 k = 0.0000 0.1443-0.3572 ( 3024 PWs) bands (ev): -48.6669 -48.6669 -20.7059 -20.7059 -20.5307 -20.5307 -20.5237 -20.5237 -11.9101 -11.9101 -0.7680 -0.7680 0.0553 0.0553 0.2720 0.2720 7.2642 7.2642 9.9653 9.9653 10.9720 10.9720 11.6721 11.6721 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 k = 0.0000 0.1443-0.2041 ( 3024 PWs) bands (ev): -48.6671 -48.6671 -20.7032 -20.7032 -20.5264 -20.5264 -20.5227 -20.5227 -12.0006 -12.0006 -0.2720 -0.2720 0.2097 0.2097 0.3565 0.3565 6.3148 6.3148 10.3248 10.3248 11.4703 11.4703 11.8562 11.8562 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 k = 0.0000 0.2887-0.1021 ( 3028 PWs) bands (ev): -48.6670 -48.6670 -20.7044 -20.7044 -20.5287 -20.5287 -20.5226 -20.5226 -11.9636 -11.9636 -0.5714 -0.5714 0.2475 0.2475 0.3262 0.3262 6.6398 6.6398 10.1869 10.1869 11.5480 11.5480 11.5515 11.5515 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 k = 0.0000 0.2887 0.0510 ( 3016 PWs) bands (ev): -48.6670 -48.6670 -20.7040 -20.7040 -20.5275 -20.5275 -20.5233 -20.5233 -11.9723 -11.9723 -0.4160 -0.4160 0.1942 0.1942 0.2714 0.2714 6.6303 6.6303 10.0229 10.0229 11.3613 11.3613 11.8787 11.8787 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 k = 0.0000 0.2887 0.2041 ( 3042 PWs) bands (ev): -48.6670 -48.6670 -20.7052 -20.7052 -20.5285 -20.5285 -20.5248 -20.5248 -11.9314 -11.9314 -0.5406 -0.5406 0.0878 0.0878 0.1632 0.1632 7.0807 7.0807 9.4919 9.4919 10.9189 10.9189 12.4886 12.4888 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 k = 0.0000 0.2887 0.3572 ( 3033 PWs) bands (ev): -48.6668 -48.6668 -20.7071 -20.7071 -20.5312 -20.5312 -20.5257 -20.5257 -11.8636 -11.8636 -0.8223 -0.8223 -0.0425 -0.0425 0.0583 0.0583 7.7526 7.7526 9.2226 9.2226 10.4133 10.4133 12.5875 12.5875 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 k = 0.0000 0.2887-0.7144 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7087 -20.7087 -20.5335 -20.5335 -20.5267 -20.5267 -11.8083 -11.8083 -0.9839 -0.9839 -0.2671 -0.2671 0.0269 0.0269 8.3235 8.3235 9.3703 9.3703 10.2537 10.2537 12.2346 12.2346 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 k = 0.0000 0.2887-0.5613 ( 3039 PWs) bands (ev): -48.6667 -48.6667 -20.7089 -20.7089 -20.5339 -20.5339 -20.5267 -20.5267 -11.7992 -11.7992 -0.9614 -0.9614 -0.4241 -0.4241 0.0791 0.0791 8.6580 8.6580 9.4635 9.4635 10.2548 10.2548 11.9681 11.9681 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 k = 0.0000 0.2887-0.4082 ( 3042 PWs) bands (ev): -48.6668 -48.6668 -20.7078 -20.7078 -20.5328 -20.5328 -20.5256 -20.5256 -11.8419 -11.8419 -0.8823 -0.8823 -0.2877 -0.2877 0.1791 0.1791 8.2368 8.2368 9.8796 9.8796 10.0350 10.0350 11.8600 11.8600 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 k = 0.0000 0.2887-0.2552 ( 3024 PWs) bands (ev): -48.6669 -48.6669 -20.7059 -20.7059 -20.5307 -20.5307 -20.5237 -20.5237 -11.9101 -11.9101 -0.7680 -0.7680 0.0553 0.0553 0.2720 0.2720 7.2642 7.2642 9.9653 9.9653 10.9720 10.9720 11.6721 11.6721 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 k = 0.0000 0.4330-0.1531 ( 3019 PWs) bands (ev): -48.6669 -48.6669 -20.7072 -20.7072 -20.5334 -20.5334 -20.5231 -20.5231 -11.8693 -11.8693 -1.1001 -1.1001 0.1697 0.1697 0.2486 0.2486 7.3412 7.3412 10.1735 10.1735 11.2371 11.2371 11.2429 11.2429 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 k = 0.0000 0.4330-0.0000 ( 3006 PWs) bands (ev): -48.6668 -48.6668 -20.7066 -20.7066 -20.5320 -20.5320 -20.5238 -20.5238 -11.8809 -11.8809 -0.9205 -0.9205 0.0936 0.0936 0.1768 0.1768 7.4910 7.4910 9.8564 9.8564 10.7817 10.7817 11.6586 11.6586 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 k = 0.0000 0.4330 0.1531 ( 3033 PWs) bands (ev): -48.6668 -48.6668 -20.7071 -20.7071 -20.5312 -20.5312 -20.5257 -20.5257 -11.8636 -11.8636 -0.8223 -0.8223 -0.0425 -0.0425 0.0583 0.0583 7.7526 7.7526 9.2226 9.2226 10.4133 10.4133 12.5875 12.5875 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 k = 0.0000 0.4330 0.3062 ( 3054 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5322 -20.5322 -20.5269 -20.5269 -11.8270 -11.8270 -0.9384 -0.9384 -0.0899 -0.0899 -0.0155 -0.0155 7.7540 7.7540 8.7563 8.7563 10.6488 10.6488 13.6320 13.6323 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 k = 0.0000 0.4330-0.7655 ( 3034 PWs) bands (ev): -48.6667 -48.6667 -20.7089 -20.7089 -20.5330 -20.5330 -20.5277 -20.5277 -11.7928 -11.7928 -0.9892 -0.9892 -0.2423 -0.2423 -0.0730 -0.0730 7.9527 7.9527 8.7739 8.7739 10.7894 10.7894 13.4284 13.4284 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 k = 0.0000 0.4330-0.6124 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7093 -20.7093 -20.5331 -20.5331 -20.5284 -20.5284 -11.7814 -11.7814 -0.8388 -0.8388 -0.5735 -0.5735 -0.0268 -0.0268 8.4284 8.4284 9.1878 9.1878 10.5573 10.5573 12.7223 12.7223 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 k = 0.0000 0.4330-0.4593 ( 3039 PWs) bands (ev): -48.6667 -48.6667 -20.7089 -20.7089 -20.5339 -20.5339 -20.5267 -20.5267 -11.7992 -11.7992 -0.9614 -0.9614 -0.4241 -0.4241 0.0791 0.0791 8.6580 8.6580 9.4635 9.4635 10.2548 10.2548 11.9681 11.9681 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 k = 0.0000 0.4330-0.3062 ( 3035 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5343 -20.5343 -20.5243 -20.5243 -11.8356 -11.8356 -1.1339 -1.1339 -0.0179 -0.0179 0.1845 0.1845 7.8193 7.8193 10.0674 10.0674 10.6710 10.6710 11.3837 11.3837 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 k = 0.0000-0.5774 0.2041 ( 3040 PWs) bands (ev): -48.6668 -48.6668 -20.7085 -20.7085 -20.5355 -20.5355 -20.5234 -20.5234 -11.8292 -11.8292 -1.2988 -1.2988 0.1385 0.1385 0.2172 0.2172 7.5139 7.5139 10.3992 10.3992 11.0967 11.0967 11.1031 11.1031 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 k = 0.0000-0.5774 0.3572 ( 3039 PWs) bands (ev): -48.6668 -48.6668 -20.7085 -20.7085 -20.5348 -20.5348 -20.5244 -20.5244 -11.8232 -11.8232 -1.1949 -1.1949 0.0050 0.0050 0.1426 0.1426 7.8597 7.8597 10.0310 10.0310 10.7071 10.7071 11.3996 11.3996 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 k = 0.0000-0.5774 0.5103 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7087 -20.7087 -20.5335 -20.5335 -20.5267 -20.5267 -11.8083 -11.8083 -0.9839 -0.9839 -0.2671 -0.2671 0.0269 0.0269 8.3235 8.3235 9.3703 9.3703 10.2537 10.2537 12.2346 12.2346 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 k = 0.0000-0.5774 0.6634 ( 3034 PWs) bands (ev): -48.6667 -48.6667 -20.7089 -20.7089 -20.5330 -20.5330 -20.5277 -20.5277 -11.7928 -11.7928 -0.9892 -0.9892 -0.2423 -0.2423 -0.0730 -0.0730 7.9527 7.9527 8.7739 8.7739 10.7894 10.7894 13.4284 13.4284 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 k = 0.0000-0.5774-0.4082 ( 3026 PWs) bands (ev): -48.6666 -48.6666 -20.7090 -20.7090 -20.5333 -20.5333 -20.5276 -20.5276 -11.7863 -11.7863 -1.0638 -1.0638 -0.1595 -0.1595 -0.0858 -0.0858 7.6825 7.6825 8.5040 8.5040 11.1735 11.1735 14.4647 14.4651 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 k = 0.1250 0.2165-0.1531 ( 3016 PWs) bands (ev): -48.6670 -48.6670 -20.7040 -20.7040 -20.5275 -20.5275 -20.5233 -20.5233 -11.9723 -11.9723 -0.4160 -0.4160 0.1942 0.1942 0.2714 0.2714 6.6303 6.6303 10.0229 10.0229 11.3613 11.3613 11.8787 11.8787 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 k = 0.1250 0.2165-0.0000 ( 3024 PWs) bands (ev): -48.6671 -48.6671 -20.7032 -20.7032 -20.5264 -20.5264 -20.5227 -20.5227 -12.0006 -12.0006 -0.2720 -0.2720 0.2097 0.2097 0.3565 0.3565 6.3148 6.3148 10.3248 10.3248 11.4703 11.4703 11.8562 11.8562 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 k = 0.1250 0.2165 0.3062 ( 3017 PWs) bands (ev): -48.6669 -48.6669 -20.7060 -20.7060 -20.5302 -20.5302 -20.5245 -20.5245 -11.9030 -11.9030 -0.7006 -0.7006 -0.0095 -0.0095 0.1940 0.1940 7.4316 7.4316 9.6607 9.6607 10.6453 10.6453 12.2062 12.2062 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 k = 0.1250 0.2165-0.7655 ( 3036 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5331 -20.5331 -20.5257 -20.5257 -11.8321 -11.8321 -0.9537 -0.9537 -0.1977 -0.1977 0.0985 0.0985 8.2367 8.2367 9.6622 9.6622 10.1102 10.1102 11.9347 11.9347 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 k = 0.1250 0.2165-0.6124 ( 3052 PWs) bands (ev): -48.6668 -48.6668 -20.7090 -20.7090 -20.5343 -20.5343 -20.5263 -20.5263 -11.8022 -11.8022 -1.0549 -1.0549 -0.2644 -0.2644 0.0513 0.0513 8.5066 8.5066 9.5439 9.5439 10.3402 10.3402 11.7636 11.7636 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 k = 0.1250 0.3608-0.2041 ( 3006 PWs) bands (ev): -48.6668 -48.6668 -20.7066 -20.7066 -20.5320 -20.5320 -20.5238 -20.5238 -11.8809 -11.8809 -0.9205 -0.9205 0.0936 0.0936 0.1768 0.1768 7.4910 7.4910 9.8564 9.8564 10.7817 10.7817 11.6586 11.6586 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 k = 0.1250 0.3608-0.0510 ( 3024 PWs) bands (ev): -48.6669 -48.6669 -20.7059 -20.7059 -20.5307 -20.5307 -20.5237 -20.5237 -11.9101 -11.9101 -0.7680 -0.7680 0.0553 0.0553 0.2720 0.2720 7.2642 7.2642 9.9653 9.9653 10.9720 10.9720 11.6721 11.6721 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 k = 0.1250 0.3608 0.1021 ( 3017 PWs) bands (ev): -48.6669 -48.6669 -20.7060 -20.7060 -20.5302 -20.5302 -20.5245 -20.5245 -11.9030 -11.9030 -0.7006 -0.7006 -0.0095 -0.0095 0.1940 0.1940 7.4316 7.4316 9.6607 9.6607 10.6453 10.6453 12.2062 12.2062 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 k = 0.1250 0.3608 0.2552 ( 3033 PWs) bands (ev): -48.6668 -48.6668 -20.7071 -20.7071 -20.5312 -20.5312 -20.5257 -20.5257 -11.8636 -11.8636 -0.8223 -0.8223 -0.0425 -0.0425 0.0583 0.0583 7.7526 7.7526 9.2226 9.2226 10.4133 10.4133 12.5875 12.5875 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 k = 0.1250 0.3608-0.8165 ( 3032 PWs) bands (ev): -48.6667 -48.6667 -20.7084 -20.7084 -20.5325 -20.5325 -20.5272 -20.5272 -11.8144 -11.8144 -0.9162 -0.9162 -0.2141 -0.2141 -0.0510 -0.0510 8.2169 8.2169 9.1103 9.1103 10.2179 10.2179 12.6730 12.6730 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 k = 0.1250 0.3608-0.6634 ( 3046 PWs) bands (ev): -48.6667 -48.6667 -20.7092 -20.7092 -20.5330 -20.5330 -20.5285 -20.5285 -11.7845 -11.7845 -0.8553 -0.8553 -0.4759 -0.4759 -0.1023 -0.1023 8.6974 8.6974 9.3350 9.3350 10.1699 10.1699 12.0275 12.0275 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 k = 0.1250 0.3608-0.5103 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7090 -20.7090 -20.5332 -20.5332 -20.5279 -20.5279 -11.7919 -11.7919 -0.8238 -0.8238 -0.5386 -0.5386 -0.0240 -0.0240 9.1305 9.1305 9.2548 9.2548 9.8941 9.8941 11.9477 11.9477 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 k = 0.1250 0.3608-0.3572 ( 3036 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5331 -20.5331 -20.5257 -20.5257 -11.8321 -11.8321 -0.9537 -0.9537 -0.1977 -0.1977 0.0985 0.0985 8.2367 8.2367 9.6622 9.6622 10.1102 10.1102 11.9347 11.9347 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 k = 0.1250-0.6495 0.1531 ( 3039 PWs) bands (ev): -48.6668 -48.6668 -20.7085 -20.7085 -20.5348 -20.5348 -20.5244 -20.5244 -11.8232 -11.8232 -1.1949 -1.1949 0.0050 0.0050 0.1426 0.1426 7.8597 7.8597 10.0310 10.0310 10.7071 10.7071 11.3996 11.3996 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 k = 0.1250-0.6495 0.3062 ( 3035 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5343 -20.5343 -20.5243 -20.5243 -11.8356 -11.8356 -1.1339 -1.1339 -0.0179 -0.0179 0.1845 0.1845 7.8193 7.8193 10.0674 10.0674 10.6710 10.6710 11.3837 11.3837 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 k = 0.1250-0.6495 0.4593 ( 3036 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5331 -20.5331 -20.5257 -20.5257 -11.8321 -11.8321 -0.9537 -0.9537 -0.1977 -0.1977 0.0985 0.0985 8.2367 8.2367 9.6622 9.6622 10.1102 10.1102 11.9347 11.9347 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 k = 0.1250-0.6495 0.6124 ( 3032 PWs) bands (ev): -48.6667 -48.6667 -20.7084 -20.7084 -20.5325 -20.5325 -20.5272 -20.5272 -11.8144 -11.8144 -0.9162 -0.9162 -0.2141 -0.2141 -0.0510 -0.0510 8.2169 8.2169 9.1103 9.1103 10.2179 10.2179 12.6730 12.6730 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 k = 0.1250-0.6495-0.4593 ( 3034 PWs) bands (ev): -48.6667 -48.6667 -20.7089 -20.7089 -20.5330 -20.5330 -20.5277 -20.5277 -11.7928 -11.7928 -0.9892 -0.9892 -0.2423 -0.2423 -0.0730 -0.0730 7.9527 7.9527 8.7739 8.7739 10.7894 10.7894 13.4284 13.4284 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 k = 0.1250-0.6495-0.3062 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7092 -20.7092 -20.5328 -20.5328 -20.5287 -20.5287 -11.7805 -11.7805 -0.9481 -0.9481 -0.2967 -0.2967 -0.1777 -0.1777 8.1614 8.1614 8.9098 8.9098 10.7907 10.7907 12.6187 12.6187 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 k = 0.1250-0.6495-0.1531 ( 3046 PWs) bands (ev): -48.6667 -48.6667 -20.7092 -20.7092 -20.5330 -20.5330 -20.5285 -20.5285 -11.7845 -11.7845 -0.8553 -0.8553 -0.4759 -0.4759 -0.1023 -0.1023 8.6974 8.6974 9.3350 9.3350 10.1699 10.1699 12.0275 12.0275 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 k = 0.1250-0.6495 0.0000 ( 3052 PWs) bands (ev): -48.6668 -48.6668 -20.7090 -20.7090 -20.5343 -20.5343 -20.5263 -20.5263 -11.8022 -11.8022 -1.0549 -1.0549 -0.2644 -0.2644 0.0513 0.0513 8.5066 8.5066 9.5439 9.5439 10.3402 10.3402 11.7636 11.7636 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 k = 0.2500-0.7217 0.1021 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7087 -20.7087 -20.5335 -20.5335 -20.5267 -20.5267 -11.8083 -11.8083 -0.9839 -0.9839 -0.2671 -0.2671 0.0269 0.0269 8.3235 8.3235 9.3703 9.3703 10.2537 10.2537 12.2346 12.2346 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 k = 0.2500-0.7217 0.2552 ( 3036 PWs) bands (ev): -48.6668 -48.6668 -20.7081 -20.7081 -20.5331 -20.5331 -20.5257 -20.5257 -11.8321 -11.8321 -0.9537 -0.9537 -0.1977 -0.1977 0.0985 0.0985 8.2367 8.2367 9.6622 9.6622 10.1102 10.1102 11.9347 11.9347 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 k = 0.2500-0.7217 0.4082 ( 3042 PWs) bands (ev): -48.6668 -48.6668 -20.7078 -20.7078 -20.5328 -20.5328 -20.5256 -20.5256 -11.8419 -11.8419 -0.8823 -0.8823 -0.2877 -0.2877 0.1791 0.1791 8.2368 8.2368 9.8796 9.8796 10.0350 10.0350 11.8600 11.8600 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 k = 0.2500-0.7217-0.3572 ( 3046 PWs) bands (ev): -48.6667 -48.6667 -20.7092 -20.7092 -20.5330 -20.5330 -20.5285 -20.5285 -11.7845 -11.7845 -0.8553 -0.8553 -0.4759 -0.4759 -0.1023 -0.1023 8.6974 8.6974 9.3350 9.3350 10.1699 10.1699 12.0275 12.0275 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 k = 0.2500-0.7217-0.2041 ( 3028 PWs) bands (ev): -48.6666 -48.6666 -20.7093 -20.7093 -20.5319 -20.5319 -20.5299 -20.5299 -11.7746 -11.7746 -0.6767 -0.6767 -0.6059 -0.6059 -0.2499 -0.2499 8.8729 8.8729 9.8518 9.8518 9.8732 9.8732 11.3226 11.3226 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 k = 0.2500-0.5774 0.0510 ( 3039 PWs) bands (ev): -48.6667 -48.6667 -20.7089 -20.7089 -20.5339 -20.5339 -20.5267 -20.5267 -11.7992 -11.7992 -0.9614 -0.9614 -0.4241 -0.4241 0.0791 0.0791 8.6580 8.6580 9.4635 9.4635 10.2548 10.2548 11.9681 11.9681 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 k = 0.2500-0.5774 0.2041 ( 3052 PWs) bands (ev): -48.6668 -48.6668 -20.7090 -20.7090 -20.5343 -20.5343 -20.5263 -20.5263 -11.8022 -11.8022 -1.0549 -1.0549 -0.2644 -0.2644 0.0513 0.0513 8.5066 8.5066 9.5439 9.5439 10.3402 10.3402 11.7636 11.7636 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 k = 0.2500-0.5774 0.5103 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7090 -20.7090 -20.5332 -20.5332 -20.5279 -20.5279 -11.7919 -11.7919 -0.8238 -0.8238 -0.5386 -0.5386 -0.0240 -0.0240 9.1305 9.1305 9.2548 9.2548 9.8941 9.8941 11.9477 11.9477 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 k = 0.2500-0.5774-0.5613 ( 3046 PWs) bands (ev): -48.6667 -48.6667 -20.7092 -20.7092 -20.5330 -20.5330 -20.5285 -20.5285 -11.7845 -11.7845 -0.8553 -0.8553 -0.4759 -0.4759 -0.1023 -0.1023 8.6974 8.6974 9.3350 9.3350 10.1699 10.1699 12.0275 12.0275 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 k = 0.2500-0.5774-0.4082 ( 3044 PWs) bands (ev): -48.6667 -48.6667 -20.7093 -20.7093 -20.5331 -20.5331 -20.5284 -20.5284 -11.7814 -11.7814 -0.8388 -0.8388 -0.5735 -0.5735 -0.0268 -0.0268 8.4284 8.4284 9.1878 9.1878 10.5573 10.5573 12.7223 12.7223 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 the Fermi energy is 2.6448 ev ! total energy = -132.19469219 Ry Harris-Foulkes estimate = -132.19469219 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.02257322 Ry hartree contribution = 48.55932984 Ry xc contribution = -25.71258932 Ry ewald contribution = -67.01885948 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file NaCl.save init_run : 0.89s CPU 0.97s WALL ( 1 calls) electrons : 19.52s CPU 21.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.80s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.42s CPU 18.25s WALL ( 7 calls) sum_band : 2.93s CPU 2.97s 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 : 0.14s CPU 0.14s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 975 calls) cegterg : 15.92s CPU 16.20s WALL ( 455 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.48s WALL ( 455 calls) addusdens : 0.08s CPU 0.09s WALL ( 7 calls) Called by *egterg: h_psi : 12.30s CPU 12.40s WALL ( 1796 calls) s_psi : 0.19s CPU 0.20s WALL ( 1796 calls) g_psi : 0.02s CPU 0.02s WALL ( 1276 calls) cdiaghg : 3.38s CPU 3.48s WALL ( 1666 calls) cegterg:over : 0.24s CPU 0.27s WALL ( 1276 calls) cegterg:upda : 0.22s CPU 0.21s WALL ( 1276 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 455 calls) cdiaghg:chol : 0.18s CPU 0.19s WALL ( 1666 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1666 calls) cdiaghg:para : 0.26s CPU 0.25s WALL ( 3332 calls) Called by h_psi: h_psi:vloc : 11.84s CPU 11.91s WALL ( 1796 calls) h_psi:vnl : 0.46s CPU 0.48s WALL ( 1796 calls) add_vuspsi : 0.25s CPU 0.25s WALL ( 1796 calls) General routines calbec : 0.27s CPU 0.30s WALL ( 2251 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 13.22s CPU 13.38s WALL ( 139880 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 4.14s CPU 4.23s WALL ( 140147 calls) PWSCF : 22.83s CPU 30.69s WALL This run was terminated on: 17: 5:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=