Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:33 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 18 18 5 319 319 53 Max 19 19 6 325 325 58 Sum 673 673 211 11575 11575 1989 bravais-lattice index = 14 lattice parameter (alat) = 7.0152 a.u. unit-cell volume = 244.1262 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 7.015250 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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: 11575 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 90, 18) NL pseudopotentials 0.03 Mb ( 45, 50) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 325) G-vector shells 0.00 Mb ( 136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 90, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 50, 2, 18) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 9.99780, renormalised to 10.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 16.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 2.4 total cpu time spent up to now is 3.9 secs total energy = -30.89888384 Ry Harris-Foulkes estimate = -30.92010045 Ry estimated scf accuracy < 0.03294640 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 2.8 total cpu time spent up to now is 5.1 secs total energy = -30.90700770 Ry Harris-Foulkes estimate = -30.91793509 Ry estimated scf accuracy < 0.02061991 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.1 secs total energy = -30.91156219 Ry Harris-Foulkes estimate = -30.91153115 Ry estimated scf accuracy < 0.00019331 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 4.8 total cpu time spent up to now is 7.9 secs total energy = -30.91170141 Ry Harris-Foulkes estimate = -30.91171142 Ry estimated scf accuracy < 0.00003312 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 8.7 secs total energy = -30.91169895 Ry Harris-Foulkes estimate = -30.91170308 Ry estimated scf accuracy < 0.00001011 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.1 total cpu time spent up to now is 9.6 secs total energy = -30.91170031 Ry Harris-Foulkes estimate = -30.91170053 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 3.2 total cpu time spent up to now is 10.9 secs total energy = -30.91170050 Ry Harris-Foulkes estimate = -30.91170051 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 1.2 total cpu time spent up to now is 11.7 secs total energy = -30.91170050 Ry Harris-Foulkes estimate = -30.91170050 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-10, avg # of iterations = 1.2 total cpu time spent up to now is 12.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -4.9841 -4.9841 7.5788 7.5788 7.7180 7.7180 7.7180 7.7180 9.6437 9.6437 9.6437 9.6437 9.7027 9.7027 10.3456 10.3456 10.3456 10.3456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.1531 ( 1444 PWs) bands (ev): -4.8128 -4.8128 6.5607 6.5607 6.9258 6.9258 6.9801 6.9801 9.9865 9.9865 9.9902 9.9902 10.0881 10.0881 11.3445 11.3445 11.3520 11.3520 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1447 PWs) bands (ev): -4.3582 -4.3582 4.8422 4.8422 5.9426 5.9426 5.9812 5.9812 10.6301 10.6301 10.7878 10.7878 10.7997 10.7997 13.2720 13.2720 13.2949 13.2949 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1447 PWs) bands (ev): -3.8206 -3.8206 3.4759 3.4759 5.2875 5.2875 5.3181 5.3181 11.5449 11.5449 11.8498 11.8498 11.8632 11.8632 14.6694 14.6694 15.2997 15.2999 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1458 PWs) bands (ev): -3.5606 -3.5606 2.9366 2.9366 5.0623 5.0623 5.0905 5.0905 12.4666 12.4666 12.4745 12.4745 12.8005 12.8005 13.1730 13.1730 16.7812 16.7834 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 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1444 PWs) bands (ev): -4.8128 -4.8128 6.5607 6.5607 6.9258 6.9258 6.9801 6.9801 9.9865 9.9865 9.9902 9.9902 10.0881 10.0881 11.3445 11.3445 11.3520 11.3520 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1439 PWs) bands (ev): -4.7671 -4.7671 5.9616 5.9616 7.1386 7.1386 7.2290 7.2290 9.2661 9.2661 10.4930 10.4930 10.6388 10.6388 10.6928 10.6928 11.6496 11.6496 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 k = 0.0000 0.1443 0.2552 ( 1447 PWs) bands (ev): -4.4396 -4.4396 4.8953 4.8953 6.2873 6.2873 6.5143 6.5143 9.4346 9.4346 10.9921 10.9921 11.3730 11.3730 11.9950 11.9950 12.9218 12.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1452 PWs) bands (ev): -3.9706 -3.9706 3.8868 3.8868 5.3766 5.3766 5.7276 5.7276 10.1864 10.1864 12.0281 12.0281 12.2314 12.2314 13.6026 13.6026 14.4644 14.4644 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 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1455 PWs) bands (ev): -3.6318 -3.6318 3.2371 3.2371 5.0368 5.0368 5.2431 5.2431 11.3223 11.3223 12.5705 12.5705 12.7786 12.7786 14.1141 14.1141 15.2416 15.2416 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 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1459 PWs) bands (ev): -3.6952 -3.6952 3.3489 3.3489 5.1556 5.1556 5.2215 5.2215 11.6410 11.6410 11.8942 11.8942 12.5954 12.5954 14.2352 14.2352 14.7522 14.7522 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 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1453 PWs) bands (ev): -4.1059 -4.1059 4.2063 4.2063 5.4819 5.4819 5.8271 5.8271 10.8545 10.8545 10.9139 10.9139 12.0202 12.0202 12.6901 12.6901 15.2277 15.2278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1456 PWs) bands (ev): -4.5583 -4.5583 5.4455 5.4455 6.1549 6.1549 6.6426 6.6426 10.1463 10.1463 10.4889 10.4889 10.8570 10.8570 11.3820 11.3820 13.1234 13.1234 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1447 PWs) bands (ev): -4.3582 -4.3582 4.8422 4.8422 5.9426 5.9426 5.9812 5.9812 10.6301 10.6301 10.7878 10.7878 10.7997 10.7997 13.2720 13.2720 13.2949 13.2949 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1447 PWs) bands (ev): -4.4396 -4.4396 4.8953 4.8953 6.2873 6.2873 6.5143 6.5143 9.4346 9.4346 10.9921 10.9921 11.3730 11.3730 11.9950 11.9950 12.9218 12.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1475 PWs) bands (ev): -4.3176 -4.3176 4.4273 4.4273 6.6516 6.6516 6.7556 6.7556 8.4777 8.4777 10.8910 10.8910 12.3030 12.3030 12.3717 12.3717 12.7149 12.7149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1444 PWs) bands (ev): -4.0572 -4.0572 4.1074 4.1074 5.9409 5.9409 6.2822 6.2822 8.7862 8.7862 11.6766 11.6766 12.8724 12.8724 13.0489 13.0489 13.7924 13.7924 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 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1461 PWs) bands (ev): -3.7936 -3.7936 3.9589 3.9589 5.0930 5.0930 5.6955 5.6955 9.7766 9.7766 12.7901 12.7901 12.9885 12.9885 13.5841 13.5841 14.4949 14.4949 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 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1471 PWs) bands (ev): -3.6866 -3.6866 3.7578 3.7578 4.9711 4.9711 5.3155 5.3155 11.1629 11.1629 12.2418 12.2418 12.3646 12.3646 13.5778 13.5778 15.4058 15.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3741 0.3741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1464 PWs) bands (ev): -3.8199 -3.8199 3.7769 3.7769 5.2444 5.2444 5.3662 5.3662 11.4137 11.4137 11.8568 11.8568 12.2137 12.2137 12.6860 12.6860 15.4149 15.4149 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 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1453 PWs) bands (ev): -4.1059 -4.1059 4.2063 4.2063 5.4819 5.4819 5.8271 5.8271 10.8545 10.8545 10.9139 10.9139 12.0202 12.0202 12.6901 12.6901 15.2275 15.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1447 PWs) bands (ev): -3.8206 -3.8206 3.4759 3.4759 5.2875 5.2875 5.3181 5.3181 11.5449 11.5449 11.8498 11.8498 11.8632 11.8632 14.6694 14.6694 15.2997 15.2997 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1452 PWs) bands (ev): -3.9706 -3.9706 3.8868 3.8868 5.3766 5.3766 5.7276 5.7276 10.1864 10.1864 12.0281 12.0281 12.2314 12.2314 13.6026 13.6026 14.4644 14.4644 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 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1444 PWs) bands (ev): -4.0572 -4.0572 4.1074 4.1074 5.9409 5.9409 6.2822 6.2822 8.7862 8.7862 11.6766 11.6766 12.8724 12.8724 13.0489 13.0489 13.7924 13.7924 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 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1455 PWs) bands (ev): -4.0455 -4.0455 4.2215 4.2215 6.4958 6.4958 6.6175 6.6175 7.8400 7.8400 11.3278 11.3278 13.2482 13.2482 13.3298 13.3298 13.7455 13.7455 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 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1463 PWs) bands (ev): -3.9438 -3.9438 4.4267 4.4267 5.7701 5.7701 6.2655 6.2655 8.4256 8.4256 12.0713 12.0713 13.2217 13.2217 13.3004 13.3004 14.1967 14.1967 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 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1472 PWs) bands (ev): -3.7967 -3.7967 4.6406 4.6406 4.6963 4.6963 5.7309 5.7309 9.6279 9.6279 12.7983 12.7983 13.0269 13.0269 13.4826 13.4826 13.6013 13.6013 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 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1471 PWs) bands (ev): -3.6866 -3.6866 3.7578 3.7578 4.9711 4.9711 5.3155 5.3155 11.1629 11.1629 12.2418 12.2418 12.3646 12.3646 13.5778 13.5778 15.4058 15.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3741 0.3741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1459 PWs) bands (ev): -3.6952 -3.6952 3.3489 3.3489 5.1556 5.1556 5.2215 5.2215 11.6410 11.6410 11.8942 11.8942 12.5954 12.5954 14.2352 14.2352 14.7522 14.7522 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1458 PWs) bands (ev): -3.5606 -3.5606 2.9366 2.9366 5.0623 5.0623 5.0905 5.0905 12.4666 12.4667 12.4745 12.4745 12.8005 12.8005 13.1730 13.1730 16.7821 16.7886 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 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1455 PWs) bands (ev): -3.6318 -3.6318 3.2371 3.2371 5.0368 5.0368 5.2431 5.2431 11.3223 11.3223 12.5705 12.5705 12.7786 12.7786 14.1141 14.1141 15.2416 15.2416 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1461 PWs) bands (ev): -3.7936 -3.7936 3.9589 3.9589 5.0930 5.0930 5.6955 5.6955 9.7766 9.7766 12.7901 12.7901 12.9885 12.9885 13.5841 13.5841 14.4949 14.4949 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 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1463 PWs) bands (ev): -3.9438 -3.9438 4.4267 4.4267 5.7701 5.7701 6.2655 6.2655 8.4256 8.4256 12.0713 12.0713 13.2217 13.2217 13.3004 13.3004 14.1967 14.1967 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1428 PWs) bands (ev): -4.0032 -4.0032 4.5113 4.5113 6.4895 6.4895 6.6197 6.6197 7.6059 7.6059 11.5237 11.5237 13.3362 13.3362 13.4183 13.4183 13.7971 13.7971 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 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1447 PWs) bands (ev): -4.4396 -4.4396 4.8953 4.8953 6.2873 6.2873 6.5143 6.5143 9.4346 9.4346 10.9921 10.9921 11.3730 11.3730 11.9950 11.9950 12.9218 12.9218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1456 PWs) bands (ev): -4.5583 -4.5583 5.4455 5.4455 6.1549 6.1549 6.6426 6.6426 10.1463 10.1463 10.4889 10.4889 10.8570 10.8570 11.3820 11.3820 13.1234 13.1234 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1450 PWs) bands (ev): -4.1382 -4.1382 4.2366 4.2366 5.7930 5.7930 6.0481 6.0481 9.6474 9.6474 11.5630 11.5630 12.1244 12.1244 12.5260 12.5260 14.1661 14.1661 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 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1462 PWs) bands (ev): -3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966 10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581 14.9164 14.9164 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 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1452 PWs) bands (ev): -3.6674 -3.6674 3.6224 3.6224 5.0086 5.0086 5.2770 5.2770 11.3770 11.3770 11.6691 11.6691 12.9294 12.9294 14.3135 14.3135 14.6490 14.6490 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 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1452 PWs) bands (ev): -3.9706 -3.9706 3.8868 3.8868 5.3766 5.3766 5.7276 5.7276 10.1864 10.1864 12.0281 12.0281 12.2314 12.2314 13.6026 13.6026 14.4644 14.4644 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 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1453 PWs) bands (ev): -4.1059 -4.1059 4.2063 4.2063 5.4819 5.4819 5.8271 5.8271 10.8545 10.8545 10.9139 10.9139 12.0202 12.0202 12.6901 12.6901 15.2275 15.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1450 PWs) bands (ev): -4.1382 -4.1382 4.2366 4.2366 5.7930 5.7930 6.0481 6.0481 9.6474 9.6474 11.5630 11.5630 12.1244 12.1244 12.5260 12.5260 14.1661 14.1661 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 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1444 PWs) bands (ev): -4.0572 -4.0572 4.1074 4.1074 5.9409 5.9409 6.2822 6.2822 8.7862 8.7862 11.6766 11.6766 12.8724 12.8724 13.0489 13.0489 13.7924 13.7924 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 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1469 PWs) bands (ev): -3.9116 -3.9116 4.1772 4.1772 5.6977 5.6977 5.7809 5.7809 9.1698 9.1698 12.0932 12.0932 12.9630 12.9630 13.2377 13.2377 14.5528 14.5528 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 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1458 PWs) bands (ev): -3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696 10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430 13.8783 13.8783 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 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1463 PWs) bands (ev): -3.7324 -3.7324 4.0723 4.0723 5.0332 5.0332 5.2860 5.2860 11.2454 11.2454 11.4330 11.4330 12.8781 12.8781 13.0946 13.0946 14.6596 14.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1462 PWs) bands (ev): -3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966 10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581 14.9164 14.9164 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 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1455 PWs) bands (ev): -3.6318 -3.6318 3.2371 3.2371 5.0368 5.0368 5.2431 5.2431 11.3223 11.3223 12.5705 12.5705 12.7786 12.7786 14.1141 14.1141 15.2416 15.2416 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 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1459 PWs) bands (ev): -3.6952 -3.6952 3.3489 3.3489 5.1556 5.1556 5.2215 5.2215 11.6410 11.6410 11.8942 11.8942 12.5954 12.5954 14.2352 14.2352 14.7522 14.7522 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 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1462 PWs) bands (ev): -3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966 10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581 14.9164 14.9164 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 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1469 PWs) bands (ev): -3.9116 -3.9116 4.1772 4.1772 5.6977 5.6977 5.7809 5.7809 9.1698 9.1698 12.0932 12.0932 12.9630 12.9630 13.2377 13.2377 14.5528 14.5528 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 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1463 PWs) bands (ev): -3.9438 -3.9438 4.4267 4.4267 5.7701 5.7701 6.2655 6.2655 8.4256 8.4256 12.0713 12.0713 13.2217 13.2217 13.3004 13.3004 14.1967 14.1967 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 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1460 PWs) bands (ev): -3.8912 -3.8912 4.6007 4.6007 5.6127 5.6127 5.7066 5.7066 9.0130 9.0130 12.2782 12.2782 12.8513 12.8513 13.3830 13.3830 13.7404 13.7404 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 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1458 PWs) bands (ev): -3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696 10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430 13.8783 13.8783 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 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1452 PWs) bands (ev): -3.6674 -3.6674 3.6224 3.6224 5.0086 5.0086 5.2770 5.2770 11.3770 11.3770 11.6691 11.6691 12.9294 12.9294 14.3135 14.3135 14.6490 14.6490 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 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1461 PWs) bands (ev): -3.7936 -3.7936 3.9589 3.9589 5.0930 5.0930 5.6955 5.6955 9.7766 9.7766 12.7901 12.7901 12.9885 12.9885 13.5841 13.5841 14.4949 14.4949 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 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1462 PWs) bands (ev): -3.8117 -3.8117 3.7910 3.7910 5.2248 5.2248 5.4966 5.4966 10.4147 10.4147 12.3374 12.3374 12.7172 12.7172 13.1581 13.1581 14.9164 14.9164 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1464 PWs) bands (ev): -3.8199 -3.8199 3.7769 3.7769 5.2444 5.2444 5.3662 5.3662 11.4137 11.4137 11.8568 11.8568 12.2137 12.2137 12.6860 12.6860 15.4149 15.4149 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 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1458 PWs) bands (ev): -3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696 10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430 13.8783 13.8783 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1448 PWs) bands (ev): -3.7721 -3.7721 4.9158 4.9158 4.9184 4.9184 4.9852 4.9852 11.1087 11.1087 11.1543 11.1543 12.8074 12.8074 13.3365 13.3365 13.4702 13.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9697 0.9697 0.5285 0.5285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1471 PWs) bands (ev): -3.6866 -3.6866 3.7578 3.7578 4.9711 4.9711 5.3155 5.3155 11.1629 11.1629 12.2418 12.2418 12.3646 12.3646 13.5778 13.5778 15.4058 15.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3741 0.3741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1452 PWs) bands (ev): -3.6674 -3.6674 3.6224 3.6224 5.0086 5.0086 5.2770 5.2770 11.3770 11.3770 11.6691 11.6691 12.9294 12.9294 14.3135 14.3135 14.6490 14.6490 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 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1463 PWs) bands (ev): -3.7324 -3.7324 4.0723 4.0723 5.0332 5.0332 5.2860 5.2860 11.2454 11.2454 11.4330 11.4330 12.8781 12.8781 13.0946 13.0946 14.6596 14.6596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1458 PWs) bands (ev): -3.7780 -3.7780 4.3720 4.3720 4.9824 4.9824 5.4696 5.4696 10.1475 10.1475 12.1469 12.1469 13.0528 13.0528 13.3430 13.3430 13.8783 13.8783 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 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1472 PWs) bands (ev): -3.7967 -3.7967 4.6406 4.6406 4.6963 4.6963 5.7309 5.7309 9.6279 9.6279 12.7983 12.7983 13.0269 13.0269 13.4826 13.4826 13.6013 13.6013 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 0.0000 0.0000 the Fermi energy is 11.1559 ev ! total energy = -30.91170049 Ry Harris-Foulkes estimate = -30.91170050 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.59875849 Ry hartree contribution = 2.55550252 Ry xc contribution = -11.76256232 Ry ewald contribution = -29.30331682 Ry smearing contrib. (-TS) = -0.00008237 Ry convergence has been achieved in 9 iterations Writing output data file ZrS.save init_run : 0.46s CPU 0.50s WALL ( 1 calls) electrons : 10.44s CPU 10.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.39s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 8.76s CPU 9.22s WALL ( 10 calls) sum_band : 1.54s CPU 1.58s WALL ( 10 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.00s CPU 0.01s WALL ( 10 calls) newd : 0.14s CPU 0.13s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1365 calls) cegterg : 8.38s CPU 8.67s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.63s WALL ( 650 calls) addusdens : 0.04s CPU 0.04s WALL ( 10 calls) Called by *egterg: h_psi : 4.48s CPU 4.69s WALL ( 2286 calls) s_psi : 0.19s CPU 0.16s WALL ( 2286 calls) g_psi : 0.00s CPU 0.01s WALL ( 1571 calls) cdiaghg : 3.32s CPU 3.43s WALL ( 2156 calls) cegterg:over : 0.24s CPU 0.21s WALL ( 1571 calls) cegterg:upda : 0.15s CPU 0.18s WALL ( 1571 calls) cegterg:last : 0.10s CPU 0.08s WALL ( 664 calls) cdiaghg:chol : 0.28s CPU 0.21s WALL ( 2156 calls) cdiaghg:inve : 0.04s CPU 0.05s WALL ( 2156 calls) cdiaghg:para : 0.24s CPU 0.27s WALL ( 4312 calls) Called by h_psi: h_psi:vloc : 4.08s CPU 4.22s WALL ( 2286 calls) h_psi:vnl : 0.39s CPU 0.46s WALL ( 2286 calls) add_vuspsi : 0.21s CPU 0.24s WALL ( 2286 calls) General routines calbec : 0.24s CPU 0.29s WALL ( 2936 calls) fft : 0.01s CPU 0.01s WALL ( 192 calls) fftw : 4.58s CPU 4.74s WALL ( 147548 calls) Parallel routines fft_scatter : 2.84s CPU 3.01s WALL ( 147740 calls) PWSCF : 12.58s CPU 15.34s WALL This run was terminated on: 21:16:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=