Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:24 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 25 21 6 504 378 65 Max 26 22 7 507 388 68 Sum 925 757 241 18197 13803 2397 bravais-lattice index = 14 lattice parameter (alat) = 7.7462 a.u. unit-cell volume = 328.6597 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 7.746172 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 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: 18197 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13803 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 104, 16) NL pseudopotentials 0.03 Mb ( 52, 38) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 505) G-vector shells 0.00 Mb ( 173) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 104, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 38, 2, 16) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 7.99995, renormalised to 8.00000 Starting wfc are 12 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.5 secs per-process dynamical memory: 16.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 2.3 total cpu time spent up to now is 4.3 secs total energy = -22.92428326 Ry Harris-Foulkes estimate = -22.93727393 Ry estimated scf accuracy < 0.02632610 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 2.1 total cpu time spent up to now is 5.3 secs total energy = -22.92296967 Ry Harris-Foulkes estimate = -22.94756493 Ry estimated scf accuracy < 0.07264781 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 1.5 total cpu time spent up to now is 6.2 secs total energy = -22.93424469 Ry Harris-Foulkes estimate = -22.93427407 Ry estimated scf accuracy < 0.00051500 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-06, avg # of iterations = 6.0 total cpu time spent up to now is 8.0 secs total energy = -22.93432835 Ry Harris-Foulkes estimate = -22.93434139 Ry estimated scf accuracy < 0.00003807 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-07, avg # of iterations = 1.7 total cpu time spent up to now is 9.0 secs total energy = -22.93433769 Ry Harris-Foulkes estimate = -22.93433909 Ry estimated scf accuracy < 0.00000435 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-08, avg # of iterations = 1.1 total cpu time spent up to now is 9.8 secs total energy = -22.93433835 Ry Harris-Foulkes estimate = -22.93433836 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-10, avg # of iterations = 2.9 total cpu time spent up to now is 11.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1759 PWs) bands (ev): -12.1621 -12.1621 -1.1707 -1.1707 -0.6358 -0.6358 -0.5408 -0.5408 -0.5408 -0.5408 0.5284 0.5284 8.3481 8.3481 8.3486 8.3487 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.4467 0.4467 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1747 PWs) bands (ev): -12.0860 -12.0860 -2.1167 -2.1167 -0.6488 -0.6488 -0.5851 -0.5851 0.0433 0.0433 0.5905 0.5905 8.5339 8.5339 8.5340 8.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6770 0.6770 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1751 PWs) bands (ev): -11.8899 -11.8899 -3.1987 -3.1987 -0.7489 -0.7489 -0.6869 -0.6869 -0.4346 -0.4346 1.6458 1.6458 8.7541 8.7541 8.7542 9.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9719 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1727 PWs) bands (ev): -11.6724 -11.6724 -4.0054 -4.0054 -0.8693 -0.8693 -0.8425 -0.8425 -0.7822 -0.7822 2.5070 2.5070 8.5954 8.5955 8.5961 8.5961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1718 PWs) bands (ev): -11.5745 -11.5745 -4.3104 -4.3104 -1.0246 -1.0246 -0.8802 -0.8802 -0.8200 -0.8200 2.8300 2.8300 8.4740 8.4740 8.4748 8.4748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1747 PWs) bands (ev): -12.0860 -12.0860 -2.1167 -2.1167 -0.6488 -0.6488 -0.5851 -0.5851 0.0433 0.0433 0.5905 0.5905 8.5339 8.5339 8.5340 8.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6770 0.6770 0.0191 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1740 PWs) bands (ev): -12.0606 -12.0606 -2.2597 -2.2597 -0.7361 -0.7361 -0.6740 -0.6740 0.2357 0.2357 0.5923 0.5923 8.6949 8.6950 8.6979 8.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9305 0.9305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1739 PWs) bands (ev): -11.9039 -11.9039 -3.0350 -3.0350 -1.1269 -1.1269 -0.8322 -0.8322 0.1878 0.1878 1.3724 1.3724 8.4638 8.4638 9.0362 9.0362 occupation numbers 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 ( 1723 PWs) bands (ev): -11.6904 -11.6904 -3.7779 -3.7779 -1.7199 -1.7199 -0.9264 -0.9264 0.2362 0.2362 2.1488 2.1488 7.9188 7.9188 9.0308 9.0308 occupation numbers 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 ( 1737 PWs) bands (ev): -11.5476 -11.5476 -4.1844 -4.1844 -2.0734 -2.0734 -0.9347 -0.9347 0.2490 0.2490 2.5687 2.5687 7.8569 7.8569 8.8475 8.8475 occupation numbers 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 ( 1734 PWs) bands (ev): -11.5805 -11.5805 -4.0774 -4.0774 -2.1055 -2.1055 -0.8559 -0.8559 0.3027 0.3027 2.4339 2.4339 7.9916 7.9916 8.8561 8.8561 occupation numbers 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 ( 1736 PWs) bands (ev): -11.7632 -11.7632 -3.5116 -3.5116 -1.7983 -1.7983 -0.7302 -0.7302 0.4166 0.4166 1.7791 1.7791 8.2592 8.2592 9.0786 9.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1747 PWs) bands (ev): -11.9695 -11.9695 -2.7466 -2.7466 -1.1801 -1.1801 -0.6275 -0.6275 0.4460 0.4460 0.9198 0.9198 8.6282 8.6282 8.8336 8.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3051 0.3051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1751 PWs) bands (ev): -11.8899 -11.8899 -3.1987 -3.1987 -0.7489 -0.7489 -0.6869 -0.6869 -0.4346 -0.4346 1.6458 1.6458 8.7541 8.7541 8.7542 8.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9719 0.9719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1739 PWs) bands (ev): -11.9039 -11.9039 -3.0350 -3.0350 -1.1269 -1.1269 -0.8322 -0.8322 0.1878 0.1878 1.3724 1.3724 8.4638 8.4638 9.0362 9.0362 occupation numbers 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 ( 1716 PWs) bands (ev): -11.7982 -11.7982 -3.3969 -3.3969 -1.0287 -1.0287 -0.9707 -0.9707 -0.3499 -0.3499 1.9278 1.9278 7.4954 7.4954 9.6551 9.6624 occupation numbers 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 ( 1728 PWs) bands (ev): -11.6235 -11.6235 -3.8538 -3.8538 -1.7942 -1.7942 -1.1159 -1.1159 0.0639 0.0639 2.4011 2.4011 6.8026 6.8026 10.0117 10.0117 occupation numbers 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 ( 1728 PWs) bands (ev): -11.4791 -11.4791 -4.0490 -4.0490 -2.6523 -2.6523 -1.1255 -1.1255 0.6718 0.6718 2.5056 2.5056 6.8114 6.8114 9.8774 9.8774 occupation numbers 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 ( 1732 PWs) bands (ev): -11.4631 -11.4631 -3.8791 -3.8791 -3.1289 -3.1289 -1.0239 -1.0239 1.1506 1.1506 2.1735 2.1735 7.2747 7.2747 9.7318 9.7318 occupation numbers 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 ( 1742 PWs) bands (ev): -11.5864 -11.5864 -3.6771 -3.6771 -2.8185 -2.8185 -0.8615 -0.8615 1.3702 1.3702 1.5990 1.5990 7.6929 7.6929 9.7610 9.7611 occupation numbers 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 ( 1736 PWs) bands (ev): -11.7632 -11.7632 -3.5116 -3.5116 -1.7983 -1.7983 -0.7302 -0.7302 0.4166 0.4166 1.7791 1.7791 8.2592 8.2592 9.0786 9.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1727 PWs) bands (ev): -11.6724 -11.6724 -4.0054 -4.0054 -0.8693 -0.8693 -0.8425 -0.8425 -0.7822 -0.7822 2.5070 2.5070 8.5954 8.5955 8.5961 8.5961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1723 PWs) bands (ev): -11.6904 -11.6904 -3.7779 -3.7779 -1.7199 -1.7199 -0.9264 -0.9264 0.2362 0.2362 2.1488 2.1488 7.9188 7.9188 9.0308 9.0308 occupation numbers 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 ( 1728 PWs) bands (ev): -11.6235 -11.6235 -3.8538 -3.8538 -1.7942 -1.7942 -1.1159 -1.1159 0.0639 0.0639 2.4011 2.4011 6.8026 6.8026 10.0117 10.0117 occupation numbers 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 ( 1728 PWs) bands (ev): -11.5053 -11.5053 -4.2029 -4.2029 -1.2938 -1.2938 -1.2388 -1.2388 -0.8263 -0.8263 2.9841 2.9841 5.9632 5.9632 11.0904 11.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1724 PWs) bands (ev): -11.4051 -11.4051 -4.3284 -4.3284 -2.1845 -2.1845 -1.3009 -1.3009 -0.0998 -0.0998 3.1240 3.1240 5.8083 5.8083 11.3397 11.3397 occupation numbers 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 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7844 occupation numbers 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 ( 1732 PWs) bands (ev): -11.4631 -11.4631 -3.8791 -3.8791 -3.1289 -3.1289 -1.0239 -1.0239 1.1506 1.1506 2.1735 2.1735 7.2747 7.2747 9.7318 9.7318 occupation numbers 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 ( 1734 PWs) bands (ev): -11.5805 -11.5805 -4.0774 -4.0774 -2.1055 -2.1055 -0.8559 -0.8559 0.3027 0.3027 2.4339 2.4339 7.9916 7.9916 8.8561 8.8561 occupation numbers 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 ( 1718 PWs) bands (ev): -11.5745 -11.5745 -4.3104 -4.3104 -1.0246 -1.0246 -0.8802 -0.8802 -0.8200 -0.8200 2.8300 2.8300 8.4740 8.4743 8.4748 9.7807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1737 PWs) bands (ev): -11.5476 -11.5476 -4.1844 -4.1844 -2.0734 -2.0734 -0.9347 -0.9347 0.2490 0.2490 2.5687 2.5687 7.8569 7.8569 8.8475 8.8475 occupation numbers 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 ( 1728 PWs) bands (ev): -11.4791 -11.4791 -4.0490 -4.0490 -2.6523 -2.6523 -1.1255 -1.1255 0.6718 0.6718 2.5056 2.5056 6.8114 6.8114 9.8774 9.8774 occupation numbers 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 ( 1724 PWs) bands (ev): -11.4051 -11.4051 -4.3284 -4.3284 -2.1845 -2.1845 -1.3009 -1.3009 -0.0998 -0.0998 3.1240 3.1240 5.8083 5.8083 11.3397 11.3397 occupation numbers 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 ( 1724 PWs) bands (ev): -11.3727 -11.3727 -4.5026 -4.5026 -1.3969 -1.3969 -1.3429 -1.3429 -1.0017 -1.0017 3.4331 3.4331 5.3924 5.3924 12.5821 12.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1739 PWs) bands (ev): -11.9039 -11.9039 -3.0350 -3.0350 -1.1269 -1.1269 -0.8322 -0.8322 0.1878 0.1878 1.3724 1.3724 8.4638 8.4638 9.0362 9.0362 occupation numbers 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 ( 1747 PWs) bands (ev): -11.9695 -11.9695 -2.7466 -2.7466 -1.1801 -1.1801 -0.6275 -0.6275 0.4460 0.4460 0.9198 0.9198 8.6282 8.6282 8.8336 8.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3051 0.3051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1733 PWs) bands (ev): -11.7369 -11.7369 -3.5102 -3.5102 -1.8885 -1.8885 -0.8966 -0.8966 0.5307 0.5307 1.7923 1.7923 7.6803 7.6803 9.6856 9.6864 occupation numbers 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 ( 1733 PWs) bands (ev): -11.5553 -11.5553 -3.8787 -3.8787 -2.5851 -2.5851 -1.0270 -1.0270 0.9171 0.9171 2.1161 2.1161 7.3599 7.3599 9.4741 9.4741 occupation numbers 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 ( 1730 PWs) bands (ev): -11.4750 -11.4750 -4.0232 -4.0232 -2.8382 -2.8382 -1.0864 -1.0864 1.0292 1.0292 2.2650 2.2650 7.3836 7.3836 9.2960 9.2960 occupation numbers 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 ( 1723 PWs) bands (ev): -11.6904 -11.6904 -3.7779 -3.7779 -1.7199 -1.7199 -0.9264 -0.9264 0.2362 0.2362 2.1488 2.1488 7.9188 7.9188 9.0308 9.0308 occupation numbers 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 ( 1736 PWs) bands (ev): -11.7632 -11.7632 -3.5116 -3.5116 -1.7983 -1.7983 -0.7302 -0.7302 0.4166 0.4166 1.7791 1.7791 8.2592 8.2592 9.0786 9.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1733 PWs) bands (ev): -11.7369 -11.7369 -3.5102 -3.5102 -1.8885 -1.8885 -0.8966 -0.8966 0.5307 0.5307 1.7923 1.7923 7.6803 7.6803 9.6856 9.6859 occupation numbers 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 ( 1728 PWs) bands (ev): -11.6235 -11.6235 -3.8538 -3.8538 -1.7942 -1.7942 -1.1159 -1.1159 0.0639 0.0639 2.4011 2.4011 6.8026 6.8026 10.0117 10.0117 occupation numbers 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 ( 1723 PWs) bands (ev): -11.4832 -11.4832 -4.0744 -4.0744 -2.3974 -2.3974 -1.2731 -1.2731 0.4475 0.4475 2.6505 2.6505 6.4025 6.4025 10.2930 10.2931 occupation numbers 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 ( 1726 PWs) bands (ev): -11.4015 -11.4015 -3.9614 -3.9614 -3.1380 -3.1380 -1.3368 -1.3368 1.1503 1.1503 2.4255 2.4255 6.6613 6.6613 9.7537 9.7537 occupation numbers 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 ( 1734 PWs) bands (ev): -11.4331 -11.4331 -3.6886 -3.6886 -3.4199 -3.4199 -1.2215 -1.2215 1.7305 1.7305 1.7981 1.7981 7.0841 7.0841 9.5261 9.5261 occupation numbers 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 ( 1733 PWs) bands (ev): -11.5553 -11.5553 -3.8787 -3.8787 -2.5851 -2.5851 -1.0270 -1.0270 0.9171 0.9171 2.1161 2.1161 7.3599 7.3599 9.4741 9.4741 occupation numbers 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 ( 1737 PWs) bands (ev): -11.5476 -11.5476 -4.1844 -4.1844 -2.0734 -2.0734 -0.9347 -0.9347 0.2490 0.2490 2.5687 2.5687 7.8569 7.8569 8.8475 8.8475 occupation numbers 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 ( 1734 PWs) bands (ev): -11.5805 -11.5805 -4.0774 -4.0774 -2.1055 -2.1055 -0.8559 -0.8559 0.3027 0.3027 2.4339 2.4339 7.9916 7.9916 8.8561 8.8561 occupation numbers 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 ( 1733 PWs) bands (ev): -11.5553 -11.5553 -3.8787 -3.8787 -2.5851 -2.5851 -1.0270 -1.0270 0.9171 0.9171 2.1161 2.1161 7.3599 7.3599 9.4741 9.4741 occupation numbers 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 ( 1723 PWs) bands (ev): -11.4832 -11.4832 -4.0744 -4.0744 -2.3974 -2.3974 -1.2731 -1.2731 0.4475 0.4475 2.6505 2.6505 6.4025 6.4025 10.2931 10.2931 occupation numbers 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 ( 1724 PWs) bands (ev): -11.4051 -11.4051 -4.3284 -4.3284 -2.1845 -2.1845 -1.3009 -1.3009 -0.0998 -0.0998 3.1240 3.1240 5.8083 5.8083 11.3397 11.3397 occupation numbers 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 ( 1722 PWs) bands (ev): -11.3708 -11.3708 -4.2810 -4.2810 -2.5780 -2.5780 -1.4366 -1.4366 0.3940 0.3940 3.0213 3.0213 5.9317 5.9317 10.6768 10.6768 occupation numbers 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 ( 1726 PWs) bands (ev): -11.4015 -11.4015 -3.9614 -3.9614 -3.1380 -3.1380 -1.3368 -1.3368 1.1503 1.1503 2.4255 2.4255 6.6613 6.6613 9.7537 9.7537 occupation numbers 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 ( 1730 PWs) bands (ev): -11.4750 -11.4750 -4.0232 -4.0232 -2.8382 -2.8382 -1.0864 -1.0864 1.0292 1.0292 2.2650 2.2650 7.3836 7.3836 9.2960 9.2960 occupation numbers 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 ( 1728 PWs) bands (ev): -11.4791 -11.4791 -4.0490 -4.0490 -2.6523 -2.6523 -1.1255 -1.1255 0.6718 0.6718 2.5056 2.5056 6.8114 6.8114 9.8774 9.8774 occupation numbers 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 ( 1733 PWs) bands (ev): -11.5553 -11.5553 -3.8787 -3.8787 -2.5851 -2.5851 -1.0270 -1.0270 0.9171 0.9171 2.1161 2.1161 7.3599 7.3599 9.4741 9.4741 occupation numbers 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 ( 1742 PWs) bands (ev): -11.5864 -11.5864 -3.6771 -3.6771 -2.8185 -2.8185 -0.8615 -0.8615 1.3702 1.3702 1.5990 1.5990 7.6929 7.6929 9.7610 9.7613 occupation numbers 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 ( 1726 PWs) bands (ev): -11.4015 -11.4015 -3.9614 -3.9614 -3.1380 -3.1380 -1.3368 -1.3368 1.1503 1.1503 2.4255 2.4255 6.6613 6.6613 9.7537 9.7537 occupation numbers 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 ( 1744 PWs) bands (ev): -11.3689 -11.3689 -3.6386 -3.6386 -3.6153 -3.6153 -1.5004 -1.5004 1.8844 1.8844 1.9221 1.9221 6.7696 6.7696 9.1876 9.1876 occupation numbers 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 ( 1732 PWs) bands (ev): -11.4631 -11.4631 -3.8791 -3.8791 -3.1289 -3.1289 -1.0239 -1.0239 1.1506 1.1506 2.1735 2.1735 7.2747 7.2747 9.7318 9.7318 occupation numbers 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 ( 1730 PWs) bands (ev): -11.4750 -11.4750 -4.0232 -4.0232 -2.8382 -2.8382 -1.0864 -1.0864 1.0292 1.0292 2.2650 2.2650 7.3836 7.3836 9.2960 9.2960 occupation numbers 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 ( 1734 PWs) bands (ev): -11.4331 -11.4331 -3.6886 -3.6886 -3.4199 -3.4199 -1.2215 -1.2215 1.7305 1.7305 1.7981 1.7981 7.0841 7.0841 9.5261 9.5261 occupation numbers 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 ( 1726 PWs) bands (ev): -11.4015 -11.4015 -3.9614 -3.9614 -3.1380 -3.1380 -1.3368 -1.3368 1.1503 1.1503 2.4255 2.4255 6.6613 6.6613 9.7537 9.7537 occupation numbers 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 ( 1730 PWs) bands (ev): -11.3879 -11.3879 -4.0630 -4.0630 -3.0680 -3.0680 -1.2053 -1.2053 0.7461 0.7461 2.7092 2.7092 6.4136 6.4136 10.7843 10.7844 occupation numbers 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 -0.6387 ev ! total energy = -22.93433837 Ry Harris-Foulkes estimate = -22.93433837 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -2.61435298 Ry hartree contribution = 3.43249558 Ry xc contribution = -5.89250669 Ry ewald contribution = -17.85990907 Ry smearing contrib. (-TS) = -0.00006521 Ry convergence has been achieved in 7 iterations Writing output data file H2S.save init_run : 0.36s CPU 0.43s WALL ( 1 calls) electrons : 9.25s CPU 9.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.26s CPU 0.30s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.67s CPU 7.99s WALL ( 8 calls) sum_band : 1.44s CPU 1.46s 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 : 0.13s CPU 0.13s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 1105 calls) cegterg : 7.32s CPU 7.56s WALL ( 520 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.51s WALL ( 520 calls) addusdens : 0.06s CPU 0.06s WALL ( 8 calls) Called by *egterg: h_psi : 3.86s CPU 4.16s WALL ( 2147 calls) s_psi : 0.07s CPU 0.11s WALL ( 2147 calls) g_psi : 0.02s CPU 0.01s WALL ( 1562 calls) cdiaghg : 3.06s CPU 2.98s WALL ( 2017 calls) cegterg:over : 0.14s CPU 0.16s WALL ( 1562 calls) cegterg:upda : 0.18s CPU 0.12s WALL ( 1562 calls) cegterg:last : 0.04s CPU 0.06s WALL ( 521 calls) cdiaghg:chol : 0.18s CPU 0.18s WALL ( 2017 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 2017 calls) cdiaghg:para : 0.23s CPU 0.23s WALL ( 4034 calls) Called by h_psi: h_psi:vloc : 3.66s CPU 3.88s WALL ( 2147 calls) h_psi:vnl : 0.20s CPU 0.28s WALL ( 2147 calls) add_vuspsi : 0.10s CPU 0.14s WALL ( 2147 calls) General routines calbec : 0.13s CPU 0.18s WALL ( 2667 calls) fft : 0.02s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.08s CPU 4.34s WALL ( 101500 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 2.07s CPU 2.19s WALL ( 101806 calls) PWSCF : 11.22s CPU 12.71s WALL This run was terminated on: 19: 9:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=