Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 20 6 652 359 61 Max 30 21 7 657 370 63 Sum 1075 745 223 23589 13107 2229 bravais-lattice index = 14 lattice parameter (alat) = 7.6036 a.u. unit-cell volume = 310.8437 (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 = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.603595 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ca 10.00 40.07800 Ca( 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: 23589 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13107 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 98, 24) NL pseudopotentials 0.05 Mb ( 49, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 657) G-vector shells 0.00 Mb ( 226) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 98, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 15.99511, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 2.5 total cpu time spent up to now is 8.5 secs total energy = -96.30136194 Ry Harris-Foulkes estimate = -96.34159354 Ry estimated scf accuracy < 0.07546699 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 5.0 total cpu time spent up to now is 11.1 secs total energy = -96.31939492 Ry Harris-Foulkes estimate = -96.33703577 Ry estimated scf accuracy < 0.03259952 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 3.9 total cpu time spent up to now is 13.4 secs total energy = -96.32733677 Ry Harris-Foulkes estimate = -96.32710940 Ry estimated scf accuracy < 0.00060856 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.80E-06, avg # of iterations = 10.8 total cpu time spent up to now is 17.8 secs total energy = -96.32762452 Ry Harris-Foulkes estimate = -96.32764445 Ry estimated scf accuracy < 0.00005886 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 4.1 total cpu time spent up to now is 20.1 secs total energy = -96.32763788 Ry Harris-Foulkes estimate = -96.32763761 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 4.9 total cpu time spent up to now is 23.1 secs total energy = -96.32763847 Ry Harris-Foulkes estimate = -96.32763847 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-11, avg # of iterations = 2.8 total cpu time spent up to now is 25.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -33.1426 -33.1426 -14.3715 -14.3715 -13.9928 -13.9928 -13.9928 -13.9928 -5.2644 -5.2644 5.9988 5.9988 6.0920 6.0920 6.0920 6.0920 10.2237 10.2237 10.2237 10.2238 10.2279 10.2279 10.2308 10.2308 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 ( 1630 PWs) bands (ev): -33.1409 -33.1409 -14.3810 -14.3810 -14.0104 -14.0104 -13.9948 -13.9948 -5.1565 -5.1565 5.3973 5.3973 5.8107 5.8107 5.8645 5.8645 10.2222 10.2222 10.4535 10.4535 10.4560 10.4560 10.9979 10.9979 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 ( 1642 PWs) bands (ev): -33.1369 -33.1369 -14.4066 -14.4066 -14.0497 -14.0497 -13.9995 -13.9995 -4.8827 -4.8827 4.2353 4.2353 5.3685 5.3685 5.4177 5.4177 10.3483 10.3483 11.0343 11.0344 11.0347 11.0347 12.2354 12.2354 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 ( 1640 PWs) bands (ev): -33.1328 -33.1328 -14.4355 -14.4355 -14.0839 -14.0839 -14.0042 -14.0042 -4.5847 -4.5847 3.3130 3.3130 5.0131 5.0131 5.0582 5.0582 10.7803 10.7803 11.8059 11.8059 11.8065 11.8065 12.6612 12.6612 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 ( 1622 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0966 -14.0966 -14.0061 -14.0061 -4.4522 -4.4522 2.9643 2.9643 4.8826 4.8826 4.9263 4.9263 11.2779 11.2779 12.1330 12.1330 12.2651 12.2651 12.2685 12.2685 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 ( 1630 PWs) bands (ev): -33.1409 -33.1409 -14.3810 -14.3810 -14.0104 -14.0104 -13.9948 -13.9948 -5.1565 -5.1565 5.3973 5.3973 5.8107 5.8107 5.8645 5.8645 10.2222 10.2222 10.4535 10.4535 10.4560 10.4560 10.9979 10.9979 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 ( 1639 PWs) bands (ev): -33.1403 -33.1403 -14.3837 -14.3837 -14.0114 -14.0114 -14.0001 -14.0001 -5.1280 -5.1280 5.1638 5.1638 5.8326 5.8326 5.8906 5.8906 9.8654 9.8654 10.6636 10.6636 10.7844 10.7844 10.7924 10.7926 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 ( 1636 PWs) bands (ev): -33.1371 -33.1371 -14.4025 -14.4025 -14.0411 -14.0411 -14.0056 -14.0056 -4.9290 -4.9290 4.3912 4.3912 5.4531 5.4531 5.5688 5.5688 9.8240 9.8240 11.0727 11.0727 11.2102 11.2103 11.5938 11.5955 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 ( 1639 PWs) bands (ev): -33.1331 -33.1331 -14.4285 -14.4285 -14.0756 -14.0756 -14.0114 -14.0114 -4.6604 -4.6604 3.6145 3.6145 4.9868 4.9868 5.1927 5.1927 10.2074 10.2074 11.7886 11.7886 11.9227 11.9227 12.4879 12.4895 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 ( 1640 PWs) bands (ev): -33.1306 -33.1306 -14.4457 -14.4457 -14.0948 -14.0948 -14.0151 -14.0151 -4.4805 -4.4805 3.1629 3.1629 4.7659 4.7659 4.9537 4.9537 10.9165 10.9165 12.1089 12.1089 12.3393 12.3393 12.5204 12.5204 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 ( 1634 PWs) bands (ev): -33.1311 -33.1311 -14.4419 -14.4419 -14.0912 -14.0912 -14.0140 -14.0140 -4.5142 -4.5142 3.2483 3.2483 4.8355 4.8355 4.9394 4.9394 11.0359 11.0359 11.8533 11.8533 12.1049 12.1049 12.6536 12.6536 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 ( 1630 PWs) bands (ev): -33.1344 -33.1344 -14.4202 -14.4202 -14.0662 -14.0662 -14.0083 -14.0083 -4.7371 -4.7371 3.8433 3.8433 5.1328 5.1328 5.1838 5.1838 10.5764 10.5764 11.1230 11.1230 11.7171 11.7171 11.8763 11.8763 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 ( 1622 PWs) bands (ev): -33.1384 -33.1384 -14.3952 -14.3952 -14.0321 -14.0321 -14.0004 -14.0004 -5.0006 -5.0006 4.6992 4.6992 5.5058 5.5058 5.6249 5.6249 10.3684 10.3684 10.5946 10.5946 10.9045 10.9045 11.0898 11.0898 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 ( 1642 PWs) bands (ev): -33.1369 -33.1369 -14.4066 -14.4066 -14.0497 -14.0497 -13.9995 -13.9995 -4.8827 -4.8827 4.2353 4.2353 5.3685 5.3685 5.4177 5.4177 10.3483 10.3483 11.0343 11.0344 11.0347 11.0347 12.2356 12.2361 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 ( 1636 PWs) bands (ev): -33.1371 -33.1371 -14.4025 -14.4025 -14.0411 -14.0411 -14.0056 -14.0056 -4.9290 -4.9290 4.3912 4.3912 5.4531 5.4531 5.5688 5.5688 9.8240 9.8240 11.0727 11.0727 11.2102 11.2103 11.5926 11.5967 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 ( 1636 PWs) bands (ev): -33.1350 -33.1350 -14.4116 -14.4116 -14.0496 -14.0496 -14.0177 -14.0177 -4.8531 -4.8531 4.0961 4.0961 5.4989 5.4989 5.5570 5.5570 9.1691 9.1691 11.2131 11.2131 11.2628 11.2628 11.9577 11.9577 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 ( 1643 PWs) bands (ev): -33.1318 -33.1318 -14.4286 -14.4286 -14.0719 -14.0719 -14.0266 -14.0266 -4.6970 -4.6970 3.7816 3.7816 5.1240 5.1240 5.3161 5.3161 9.2293 9.2293 11.6435 11.6435 11.9212 11.9212 12.4547 12.4753 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 ( 1643 PWs) bands (ev): -33.1293 -33.1293 -14.4424 -14.4424 -14.0892 -14.0892 -14.0340 -14.0340 -4.5472 -4.5472 3.6158 3.6158 4.5934 4.5934 5.0707 5.0707 9.8780 9.8780 12.3626 12.3628 12.4650 12.4651 12.6101 12.6102 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 ( 1637 PWs) bands (ev): -33.1291 -33.1291 -14.4446 -14.4446 -14.0935 -14.0935 -14.0340 -14.0340 -4.4943 -4.4943 3.5513 3.5513 4.4244 4.4244 4.9358 4.9358 10.8943 10.8943 11.7394 11.7394 12.1239 12.1239 12.4778 12.4778 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 ( 1634 PWs) bands (ev): -33.1312 -33.1312 -14.4354 -14.4354 -14.0840 -14.0840 -14.0236 -14.0236 -4.5743 -4.5743 3.5934 3.5934 4.7138 4.7138 4.9676 4.9676 11.1992 11.1992 11.5384 11.5384 11.6976 11.6976 12.1108 12.1108 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 ( 1630 PWs) bands (ev): -33.1344 -33.1344 -14.4202 -14.4202 -14.0662 -14.0662 -14.0083 -14.0083 -4.7371 -4.7371 3.8433 3.8433 5.1328 5.1328 5.1838 5.1838 10.5764 10.5764 11.1230 11.1230 11.7171 11.7171 11.8763 11.8763 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 ( 1640 PWs) bands (ev): -33.1328 -33.1328 -14.4355 -14.4355 -14.0839 -14.0839 -14.0042 -14.0042 -4.5847 -4.5847 3.3130 3.3130 5.0131 5.0131 5.0582 5.0582 10.7803 10.7803 11.8059 11.8059 11.8065 11.8065 12.6612 12.6612 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 ( 1639 PWs) bands (ev): -33.1331 -33.1331 -14.4285 -14.4285 -14.0756 -14.0756 -14.0114 -14.0114 -4.6604 -4.6604 3.6145 3.6145 4.9868 4.9868 5.1927 5.1927 10.2074 10.2074 11.7886 11.7886 11.9227 11.9227 12.4873 12.4876 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 ( 1643 PWs) bands (ev): -33.1318 -33.1318 -14.4286 -14.4286 -14.0719 -14.0719 -14.0266 -14.0266 -4.6970 -4.6970 3.7816 3.7816 5.1240 5.1240 5.3161 5.3161 9.2293 9.2293 11.6435 11.6435 11.9212 11.9212 12.4546 12.4553 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 ( 1636 PWs) bands (ev): -33.1297 -33.1297 -14.4363 -14.4363 -14.0796 -14.0796 -14.0353 -14.0353 -4.6769 -4.6769 3.7492 3.7492 5.2870 5.2870 5.3464 5.3464 8.6183 8.6183 11.5247 11.5247 11.9474 11.9474 12.7276 12.7356 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 ( 1644 PWs) bands (ev): -33.1281 -33.1281 -14.4436 -14.4436 -14.0874 -14.0874 -14.0437 -14.0437 -4.6120 -4.6120 3.8009 3.8009 4.9099 4.9099 5.1997 5.1997 8.8752 8.8752 11.8936 11.8936 12.5157 12.5158 12.6967 12.6986 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 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5365 -4.5365 4.0191 4.0191 4.1901 4.1901 5.0392 5.0392 9.7417 9.7417 12.3715 12.3716 12.4876 12.4881 12.6519 12.6524 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 ( 1637 PWs) bands (ev): -33.1291 -33.1291 -14.4446 -14.4446 -14.0935 -14.0935 -14.0340 -14.0340 -4.4943 -4.4943 3.5513 3.5513 4.4244 4.4244 4.9358 4.9358 10.8943 10.8943 11.7394 11.7394 12.1239 12.1239 12.4778 12.4778 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 ( 1634 PWs) bands (ev): -33.1311 -33.1311 -14.4419 -14.4419 -14.0912 -14.0912 -14.0140 -14.0140 -4.5142 -4.5142 3.2483 3.2483 4.8355 4.8355 4.9394 4.9394 11.0359 11.0359 11.8533 11.8533 12.1049 12.1049 12.6536 12.6536 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 ( 1622 PWs) bands (ev): -33.1311 -33.1311 -14.4484 -14.4484 -14.0966 -14.0966 -14.0061 -14.0061 -4.4522 -4.4522 2.9643 2.9643 4.8826 4.8826 4.9263 4.9263 11.2779 11.2779 12.1330 12.1330 12.2651 12.2651 12.2685 12.2685 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 ( 1640 PWs) bands (ev): -33.1306 -33.1306 -14.4457 -14.4457 -14.0948 -14.0948 -14.0151 -14.0151 -4.4805 -4.4805 3.1629 3.1629 4.7659 4.7659 4.9537 4.9537 10.9165 10.9165 12.1089 12.1089 12.3393 12.3393 12.5204 12.5204 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 ( 1643 PWs) bands (ev): -33.1293 -33.1293 -14.4424 -14.4424 -14.0892 -14.0892 -14.0340 -14.0340 -4.5472 -4.5472 3.6158 3.6158 4.5934 4.5934 5.0707 5.0707 9.8780 9.8780 12.3626 12.3627 12.4650 12.4650 12.6100 12.6101 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 ( 1644 PWs) bands (ev): -33.1281 -33.1281 -14.4436 -14.4436 -14.0874 -14.0874 -14.0437 -14.0437 -4.6120 -4.6120 3.8009 3.8009 4.9099 4.9099 5.1997 5.1997 8.8752 8.8752 11.8935 11.8936 12.5157 12.5157 12.6967 12.6976 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 ( 1660 PWs) bands (ev): -33.1276 -33.1276 -14.4456 -14.4456 -14.0902 -14.0902 -14.0429 -14.0429 -4.6383 -4.6383 3.7792 3.7792 5.2228 5.2228 5.2831 5.2831 8.4179 8.4179 11.6630 11.6630 12.0922 12.0922 12.8369 12.8395 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 ( 1636 PWs) bands (ev): -33.1371 -33.1371 -14.4025 -14.4025 -14.0411 -14.0411 -14.0056 -14.0056 -4.9290 -4.9290 4.3912 4.3912 5.4531 5.4531 5.5688 5.5688 9.8240 9.8240 11.0727 11.0727 11.2102 11.2103 11.5932 11.5937 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 ( 1622 PWs) bands (ev): -33.1384 -33.1384 -14.3952 -14.3952 -14.0321 -14.0321 -14.0004 -14.0004 -5.0006 -5.0006 4.6992 4.6992 5.5058 5.5058 5.6249 5.6249 10.3684 10.3684 10.5946 10.5946 10.9045 10.9045 11.0898 11.0898 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 ( 1640 PWs) bands (ev): -33.1339 -33.1339 -14.4200 -14.4200 -14.0636 -14.0636 -14.0161 -14.0161 -4.7513 -4.7513 3.9125 3.9125 5.1885 5.1885 5.2378 5.2378 9.8673 9.8673 11.3674 11.3674 11.7854 11.7854 11.9422 11.9422 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 ( 1634 PWs) bands (ev): -33.1306 -33.1306 -14.4379 -14.4379 -14.0855 -14.0855 -14.0261 -14.0261 -4.5662 -4.5662 3.5595 3.5595 4.7512 4.7512 4.9851 4.9851 10.3757 10.3757 11.9238 11.9238 12.2162 12.2162 12.3431 12.3432 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 ( 1634 PWs) bands (ev): -33.1293 -33.1293 -14.4454 -14.4454 -14.0942 -14.0942 -14.0304 -14.0304 -4.4869 -4.4869 3.4279 3.4279 4.5625 4.5625 4.8953 4.8953 11.0451 11.0452 11.3689 11.3689 12.5082 12.5082 12.8235 12.8235 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 ( 1639 PWs) bands (ev): -33.1331 -33.1331 -14.4285 -14.4285 -14.0756 -14.0756 -14.0114 -14.0114 -4.6604 -4.6604 3.6145 3.6145 4.9868 4.9868 5.1927 5.1927 10.2074 10.2074 11.7886 11.7886 11.9227 11.9227 12.4879 12.4890 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 ( 1630 PWs) bands (ev): -33.1344 -33.1344 -14.4202 -14.4202 -14.0662 -14.0662 -14.0083 -14.0083 -4.7371 -4.7371 3.8433 3.8433 5.1328 5.1328 5.1838 5.1838 10.5764 10.5764 11.1230 11.1230 11.7171 11.7171 11.8763 11.8763 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 ( 1640 PWs) bands (ev): -33.1339 -33.1339 -14.4200 -14.4200 -14.0636 -14.0636 -14.0161 -14.0161 -4.7513 -4.7513 3.9125 3.9125 5.1885 5.1885 5.2378 5.2378 9.8673 9.8673 11.3674 11.3674 11.7854 11.7854 11.9422 11.9423 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 ( 1643 PWs) bands (ev): -33.1318 -33.1318 -14.4286 -14.4286 -14.0719 -14.0719 -14.0266 -14.0266 -4.6970 -4.6970 3.7816 3.7816 5.1240 5.1240 5.3161 5.3161 9.2293 9.2293 11.6435 11.6435 11.9212 11.9212 12.4552 12.4600 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 ( 1654 PWs) bands (ev): -33.1294 -33.1294 -14.4393 -14.4393 -14.0831 -14.0831 -14.0388 -14.0388 -4.6059 -4.6059 3.7491 3.7491 4.9366 4.9366 5.0042 5.0042 9.3940 9.3940 11.7765 11.7765 12.4386 12.4386 12.6889 12.6893 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 ( 1640 PWs) bands (ev): -33.1280 -33.1280 -14.4449 -14.4449 -14.0878 -14.0878 -14.0489 -14.0489 -4.5293 -4.5293 3.8892 3.8892 4.4057 4.4057 4.8539 4.8539 10.1248 10.1248 11.7624 11.7624 12.2771 12.2771 12.6873 12.6879 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 ( 1639 PWs) bands (ev): -33.1286 -33.1286 -14.4440 -14.4440 -14.0895 -14.0895 -14.0435 -14.0435 -4.5119 -4.5119 3.7750 3.7750 4.3843 4.3843 4.8365 4.8365 11.0118 11.0118 11.1410 11.1410 12.1272 12.1272 12.5728 12.5728 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 ( 1634 PWs) bands (ev): -33.1306 -33.1306 -14.4379 -14.4379 -14.0855 -14.0855 -14.0261 -14.0261 -4.5662 -4.5662 3.5595 3.5595 4.7512 4.7512 4.9851 4.9851 10.3757 10.3757 11.9238 11.9238 12.2162 12.2162 12.3431 12.3431 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 ( 1640 PWs) bands (ev): -33.1306 -33.1306 -14.4457 -14.4457 -14.0948 -14.0948 -14.0151 -14.0151 -4.4805 -4.4805 3.1629 3.1629 4.7659 4.7659 4.9537 4.9537 10.9165 10.9165 12.1089 12.1089 12.3393 12.3393 12.5204 12.5204 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 ( 1634 PWs) bands (ev): -33.1311 -33.1311 -14.4419 -14.4419 -14.0912 -14.0912 -14.0140 -14.0140 -4.5142 -4.5142 3.2483 3.2483 4.8355 4.8355 4.9394 4.9394 11.0359 11.0359 11.8533 11.8533 12.1049 12.1049 12.6536 12.6536 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 ( 1634 PWs) bands (ev): -33.1306 -33.1306 -14.4379 -14.4379 -14.0855 -14.0855 -14.0261 -14.0261 -4.5662 -4.5662 3.5595 3.5595 4.7512 4.7512 4.9851 4.9851 10.3757 10.3757 11.9238 11.9238 12.2162 12.2162 12.3431 12.3431 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 ( 1654 PWs) bands (ev): -33.1294 -33.1294 -14.4393 -14.4393 -14.0831 -14.0831 -14.0388 -14.0388 -4.6059 -4.6059 3.7491 3.7491 4.9366 4.9366 5.0042 5.0042 9.3940 9.3940 11.7765 11.7765 12.4386 12.4386 12.6889 12.6891 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 ( 1644 PWs) bands (ev): -33.1281 -33.1281 -14.4436 -14.4436 -14.0874 -14.0874 -14.0437 -14.0437 -4.6120 -4.6120 3.8009 3.8009 4.9099 4.9099 5.1997 5.1997 8.8752 8.8752 11.8936 11.8936 12.5157 12.5158 12.6972 12.6989 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 ( 1642 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0870 -14.0870 -14.0509 -14.0509 -4.5810 -4.5810 3.9012 3.9012 4.8331 4.8331 4.8847 4.8847 9.2226 9.2226 11.8877 11.8877 12.3806 12.3806 12.6556 12.6558 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 ( 1640 PWs) bands (ev): -33.1280 -33.1280 -14.4449 -14.4449 -14.0878 -14.0878 -14.0489 -14.0489 -4.5293 -4.5293 3.8892 3.8892 4.4057 4.4057 4.8539 4.8539 10.1248 10.1248 11.7624 11.7624 12.2771 12.2772 12.6878 12.6881 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 ( 1634 PWs) bands (ev): -33.1293 -33.1293 -14.4454 -14.4454 -14.0942 -14.0942 -14.0304 -14.0304 -4.4869 -4.4869 3.4279 3.4279 4.5625 4.5625 4.8953 4.8953 11.0451 11.0452 11.3689 11.3689 12.5083 12.5083 12.8235 12.8235 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 ( 1643 PWs) bands (ev): -33.1293 -33.1293 -14.4424 -14.4424 -14.0892 -14.0892 -14.0340 -14.0340 -4.5472 -4.5472 3.6158 3.6158 4.5934 4.5934 5.0707 5.0707 9.8780 9.8780 12.3626 12.3627 12.4650 12.4651 12.6100 12.6101 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 ( 1634 PWs) bands (ev): -33.1306 -33.1306 -14.4379 -14.4379 -14.0855 -14.0855 -14.0261 -14.0261 -4.5662 -4.5662 3.5595 3.5595 4.7512 4.7512 4.9851 4.9851 10.3757 10.3757 11.9238 11.9238 12.2162 12.2162 12.3431 12.3432 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 ( 1634 PWs) bands (ev): -33.1312 -33.1312 -14.4354 -14.4354 -14.0840 -14.0840 -14.0236 -14.0236 -4.5743 -4.5743 3.5934 3.5934 4.7138 4.7138 4.9676 4.9676 11.1992 11.1992 11.5384 11.5384 11.6976 11.6976 12.1108 12.1108 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 ( 1640 PWs) bands (ev): -33.1280 -33.1280 -14.4449 -14.4449 -14.0878 -14.0878 -14.0489 -14.0489 -4.5293 -4.5293 3.8892 3.8892 4.4057 4.4057 4.8539 4.8539 10.1248 10.1248 11.7624 11.7624 12.2771 12.2772 12.6873 12.6883 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 ( 1628 PWs) bands (ev): -33.1275 -33.1275 -14.4455 -14.4455 -14.0807 -14.0807 -14.0619 -14.0619 -4.5222 -4.5222 4.2624 4.2624 4.2874 4.2874 4.5137 4.5137 10.8825 10.8825 10.8966 10.8966 12.0623 12.0623 12.4940 12.4941 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 ( 1637 PWs) bands (ev): -33.1291 -33.1291 -14.4446 -14.4446 -14.0935 -14.0935 -14.0340 -14.0340 -4.4943 -4.4943 3.5513 3.5513 4.4244 4.4244 4.9358 4.9358 10.8943 10.8943 11.7394 11.7394 12.1239 12.1239 12.4778 12.4778 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 ( 1634 PWs) bands (ev): -33.1293 -33.1293 -14.4454 -14.4454 -14.0942 -14.0942 -14.0304 -14.0304 -4.4869 -4.4869 3.4279 3.4279 4.5625 4.5625 4.8953 4.8953 11.0451 11.0452 11.3689 11.3689 12.5083 12.5084 12.8235 12.8235 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 ( 1639 PWs) bands (ev): -33.1286 -33.1286 -14.4440 -14.4440 -14.0895 -14.0895 -14.0435 -14.0435 -4.5119 -4.5119 3.7750 3.7750 4.3843 4.3843 4.8365 4.8365 11.0118 11.0118 11.1410 11.1410 12.1272 12.1272 12.5727 12.5728 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 ( 1640 PWs) bands (ev): -33.1280 -33.1280 -14.4449 -14.4449 -14.0878 -14.0878 -14.0489 -14.0489 -4.5293 -4.5293 3.8892 3.8892 4.4057 4.4057 4.8539 4.8539 10.1248 10.1248 11.7624 11.7624 12.2771 12.2771 12.6874 12.6887 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 ( 1638 PWs) bands (ev): -33.1278 -33.1278 -14.4456 -14.4456 -14.0902 -14.0902 -14.0476 -14.0476 -4.5365 -4.5365 4.0191 4.0191 4.1901 4.1901 5.0392 5.0392 9.7417 9.7417 12.3715 12.3716 12.4876 12.4880 12.6521 12.6524 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 7.1122 ev ! total energy = -96.32763847 Ry Harris-Foulkes estimate = -96.32763847 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.71368262 Ry hartree contribution = 18.89649842 Ry xc contribution = -17.36243728 Ry ewald contribution = -70.14801699 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CaS.save init_run : 0.74s CPU 0.95s WALL ( 1 calls) electrons : 19.44s CPU 22.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.59s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.68s CPU 19.21s WALL ( 8 calls) sum_band : 2.49s CPU 2.51s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.25s CPU 0.26s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 1105 calls) cegterg : 16.19s CPU 16.54s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.03s WALL ( 520 calls) addusdens : 0.13s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 7.64s CPU 7.92s WALL ( 3282 calls) s_psi : 0.30s CPU 0.38s WALL ( 3282 calls) g_psi : 0.02s CPU 0.02s WALL ( 2697 calls) cdiaghg : 7.48s CPU 7.58s WALL ( 3152 calls) cegterg:over : 0.36s CPU 0.38s WALL ( 2697 calls) cegterg:upda : 0.36s CPU 0.31s WALL ( 2697 calls) cegterg:last : 0.14s CPU 0.11s WALL ( 572 calls) cdiaghg:chol : 0.41s CPU 0.40s WALL ( 3152 calls) cdiaghg:inve : 0.08s CPU 0.11s WALL ( 3152 calls) cdiaghg:para : 0.50s CPU 0.52s WALL ( 6304 calls) Called by h_psi: h_psi:vloc : 6.84s CPU 7.08s WALL ( 3282 calls) h_psi:vnl : 0.80s CPU 0.83s WALL ( 3282 calls) add_vuspsi : 0.42s CPU 0.47s WALL ( 3282 calls) General routines calbec : 0.44s CPU 0.44s WALL ( 3802 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.00s WALL ( 64 calls) fftw : 7.36s CPU 7.62s WALL ( 180020 calls) interpolate : 0.03s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.82s CPU 3.88s WALL ( 180326 calls) PWSCF : 22.89s CPU 30.93s WALL This run was terminated on: 16:30:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=