Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:56:15 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 16 5 542 460 78 Max 19 17 7 549 479 81 Sum 665 593 185 19637 16803 2855 bravais-lattice index = 14 lattice parameter (alat) = 6.1280 a.u. unit-cell volume = 351.1271 (a.u.)^3 number of atoms/cell = 4 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 = 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)= 6.127988 celldm(2)= 1.000000 celldm(3)= 1.525846 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.525846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.655374 ) PseudoPot. # 1 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 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 Zr 4.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1310748), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2621497), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.1310748), wk = 0.0125000 k( 6) = ( 0.0000000 0.1250000 0.2621497), wk = 0.0125000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2500000 0.1310748), wk = 0.0125000 k( 9) = ( 0.0000000 0.2500000 0.2621497), wk = 0.0125000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.3750000 0.1310748), wk = 0.0125000 k( 12) = ( 0.0000000 0.3750000 0.2621497), wk = 0.0125000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.5000000 0.1310748), wk = 0.0062500 k( 15) = ( 0.0000000 -0.5000000 0.2621497), wk = 0.0062500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.1310748), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.2621497), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.1250000 0.2500000 0.1310748), wk = 0.0250000 k( 21) = ( 0.1250000 0.2500000 0.2621497), wk = 0.0250000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0125000 k( 23) = ( 0.1250000 0.3750000 0.1310748), wk = 0.0250000 k( 24) = ( 0.1250000 0.3750000 0.2621497), wk = 0.0250000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 -0.5000000 0.1310748), wk = 0.0125000 k( 27) = ( 0.1250000 -0.5000000 0.2621497), wk = 0.0125000 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.1310748), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.2621497), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0125000 k( 32) = ( 0.2500000 0.3750000 0.1310748), wk = 0.0250000 k( 33) = ( 0.2500000 0.3750000 0.2621497), wk = 0.0250000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0062500 k( 35) = ( 0.2500000 -0.5000000 0.1310748), wk = 0.0125000 k( 36) = ( 0.2500000 -0.5000000 0.2621497), wk = 0.0125000 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.1310748), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.2621497), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0062500 k( 41) = ( 0.3750000 -0.5000000 0.1310748), wk = 0.0125000 k( 42) = ( 0.3750000 -0.5000000 0.2621497), wk = 0.0125000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.1310748), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.2621497), wk = 0.0062500 k( 46) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0062500 k( 47) = ( 0.1250000 -0.0000000 -0.1310748), wk = 0.0125000 k( 48) = ( 0.1250000 -0.0000000 -0.2621497), wk = 0.0125000 k( 49) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 -0.0000000 -0.1310748), wk = 0.0125000 k( 51) = ( 0.2500000 -0.0000000 -0.2621497), wk = 0.0125000 k( 52) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0062500 k( 53) = ( 0.3750000 -0.0000000 -0.1310748), wk = 0.0125000 k( 54) = ( 0.3750000 -0.0000000 -0.2621497), wk = 0.0125000 k( 55) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0031250 k( 56) = ( -0.5000000 0.0000000 -0.1310748), wk = 0.0062500 k( 57) = ( -0.5000000 0.0000000 -0.2621497), wk = 0.0062500 k( 58) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0125000 k( 59) = ( 0.2500000 0.1250000 -0.1310748), wk = 0.0250000 k( 60) = ( 0.2500000 0.1250000 -0.2621497), wk = 0.0250000 k( 61) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0125000 k( 62) = ( 0.3750000 0.1250000 -0.1310748), wk = 0.0250000 k( 63) = ( 0.3750000 0.1250000 -0.2621497), wk = 0.0250000 k( 64) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0062500 k( 65) = ( -0.5000000 0.1250000 -0.1310748), wk = 0.0125000 k( 66) = ( -0.5000000 0.1250000 -0.2621497), wk = 0.0125000 k( 67) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0125000 k( 68) = ( 0.3750000 0.2500000 -0.1310748), wk = 0.0250000 k( 69) = ( 0.3750000 0.2500000 -0.2621497), wk = 0.0250000 k( 70) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0062500 k( 71) = ( -0.5000000 0.2500000 -0.1310748), wk = 0.0125000 k( 72) = ( -0.5000000 0.2500000 -0.2621497), wk = 0.0125000 k( 73) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0062500 k( 74) = ( -0.5000000 0.3750000 -0.1310748), wk = 0.0125000 k( 75) = ( -0.5000000 0.3750000 -0.2621497), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0062500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0125000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0062500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0125000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0125000 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0062500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0125000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0125000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0062500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0125000 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0250000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0250000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0125000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0250000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0250000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0125000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0250000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0250000 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0062500 k( 26) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0125000 k( 27) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0125000 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 30) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0125000 k( 32) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0250000 k( 33) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0250000 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0062500 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0125000 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0125000 k( 37) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0125000 k( 38) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0250000 k( 39) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0250000 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0062500 k( 41) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0125000 k( 42) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0125000 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0031250 k( 44) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0062500 k( 45) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0062500 k( 46) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0062500 k( 47) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0125000 k( 48) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0125000 k( 49) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0062500 k( 50) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0125000 k( 51) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0125000 k( 52) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0062500 k( 53) = ( 0.3750000 0.0000000 -0.2000000), wk = 0.0125000 k( 54) = ( 0.3750000 0.0000000 -0.4000000), wk = 0.0125000 k( 55) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0031250 k( 56) = ( -0.5000000 0.0000000 -0.2000000), wk = 0.0062500 k( 57) = ( -0.5000000 0.0000000 -0.4000000), wk = 0.0062500 k( 58) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0125000 k( 59) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0250000 k( 60) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0250000 k( 61) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0125000 k( 62) = ( 0.3750000 0.1250000 -0.2000000), wk = 0.0250000 k( 63) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0250000 k( 64) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0062500 k( 65) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0125000 k( 66) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0125000 k( 67) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0125000 k( 68) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0250000 k( 69) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0250000 k( 70) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0062500 k( 71) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0125000 k( 72) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0125000 k( 73) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0062500 k( 74) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0125000 k( 75) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0125000 Dense grid: 19637 G-vectors FFT dimensions: ( 30, 30, 45) Smooth grid: 16803 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 132, 18) NL pseudopotentials 0.04 Mb ( 66, 36) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 544) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 132, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 36, 2, 18) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 9.99565, renormalised to 10.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 8.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.4 secs total energy = -22.01721012 Ry Harris-Foulkes estimate = -22.09944058 Ry estimated scf accuracy < 0.14456517 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.3 total cpu time spent up to now is 4.8 secs total energy = -22.04367249 Ry Harris-Foulkes estimate = -22.04501459 Ry estimated scf accuracy < 0.00245276 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 3.9 total cpu time spent up to now is 7.0 secs total energy = -22.04656243 Ry Harris-Foulkes estimate = -22.04669879 Ry estimated scf accuracy < 0.00035498 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-06, avg # of iterations = 3.1 total cpu time spent up to now is 8.5 secs total energy = -22.04659895 Ry Harris-Foulkes estimate = -22.04661141 Ry estimated scf accuracy < 0.00004253 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-07, avg # of iterations = 5.1 total cpu time spent up to now is 10.8 secs total energy = -22.04658925 Ry Harris-Foulkes estimate = -22.04665510 Ry estimated scf accuracy < 0.00026253 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-07, avg # of iterations = 2.7 total cpu time spent up to now is 12.3 secs total energy = -22.04661727 Ry Harris-Foulkes estimate = -22.04662036 Ry estimated scf accuracy < 0.00000446 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 3.4 total cpu time spent up to now is 14.1 secs total energy = -22.04661905 Ry Harris-Foulkes estimate = -22.04661925 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 3.2 total cpu time spent up to now is 15.7 secs total energy = -22.04661917 Ry Harris-Foulkes estimate = -22.04661917 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 4.2 total cpu time spent up to now is 17.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2101 PWs) bands (ev): -0.9241 -0.9241 4.2373 4.2373 4.7606 4.7606 4.9139 4.9139 7.8100 7.8100 8.3883 8.3883 8.4414 8.4414 10.0232 10.0232 11.0907 11.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0826 0.0826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1311 ( 2097 PWs) bands (ev): -0.6215 -0.6215 3.0512 3.0512 5.1376 5.1376 5.6521 5.6521 7.6704 7.6704 8.6115 8.6115 8.6698 8.6698 9.5410 9.5410 11.1961 11.1962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2621 ( 2077 PWs) bands (ev): 0.2442 0.2442 1.5448 1.5448 5.7482 5.7482 6.3175 6.3175 7.4457 7.4457 8.4079 8.4079 9.2571 9.2571 9.3091 9.3091 10.4862 10.4872 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 0.1250-0.0000 ( 2108 PWs) bands (ev): -0.6759 -0.6759 3.8690 3.8690 4.9920 4.9920 5.1383 5.1383 7.9920 7.9920 8.2580 8.2580 8.5576 8.5576 10.1218 10.1218 10.8027 10.8031 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 0.1250 0.1311 ( 2095 PWs) bands (ev): -0.3961 -0.3961 2.9773 2.9773 5.3084 5.3084 5.7005 5.7005 7.7515 7.7515 8.4409 8.4409 8.7250 8.7251 9.7782 9.7782 10.9675 10.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8690 0.8690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2621 ( 2072 PWs) bands (ev): 0.3925 0.3925 1.6377 1.6377 5.8682 5.8682 6.4071 6.4071 7.3975 7.3975 8.1822 8.1822 9.1866 9.1866 9.7111 9.7111 10.1940 10.1940 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 0.2500-0.0000 ( 2100 PWs) bands (ev): -0.0234 -0.0234 3.1424 3.1424 5.4190 5.4190 5.8125 5.8125 7.7400 7.7400 8.2401 8.2401 8.9593 8.9593 10.1868 10.1869 10.6284 10.6284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9391 0.9391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1311 ( 2090 PWs) bands (ev): 0.1511 0.1511 2.7544 2.7544 5.6041 5.6041 6.1180 6.1180 7.6267 7.6267 8.2578 8.2578 8.8767 8.8768 10.2040 10.2041 10.4619 10.4619 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 0.2500 0.2621 ( 2083 PWs) bands (ev): 0.5535 0.5535 2.0784 2.0784 5.8828 5.8828 6.7838 6.7838 7.4667 7.4667 7.9931 7.9931 8.8901 8.8901 9.5696 9.5697 10.5192 10.5192 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 0.3750-0.0000 ( 2092 PWs) bands (ev): 0.7453 0.7453 2.5525 2.5525 5.7353 5.7353 6.5481 6.5481 7.2192 7.2192 8.0295 8.0295 9.5541 9.5541 9.6593 9.6593 9.9538 9.9538 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 0.3750 0.1311 ( 2088 PWs) bands (ev): 0.6356 0.6356 2.6959 2.6959 5.5927 5.5927 6.7626 6.7626 7.4869 7.4869 8.0665 8.0665 8.8894 8.8894 9.5160 9.5160 10.5876 10.5876 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 0.3750 0.2621 ( 2095 PWs) bands (ev): 0.4866 0.4866 2.8887 2.8887 5.4458 5.4458 7.2638 7.2638 7.8804 7.8804 7.9929 7.9929 8.5365 8.5365 9.0624 9.0624 11.5087 11.5091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2102 PWs) bands (ev): 1.1213 1.1213 2.3346 2.3346 5.7398 5.7398 7.0143 7.0143 7.1524 7.1524 7.5621 7.5621 9.4528 9.4528 9.6842 9.6842 10.0533 10.0533 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 = 0.0000-0.5000 0.1311 ( 2096 PWs) bands (ev): 0.7730 0.7730 2.8198 2.8198 5.4108 5.4108 7.2875 7.2875 7.4196 7.4196 7.7879 7.7879 8.8377 8.8377 9.2647 9.2647 10.8591 10.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3130 0.3130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2621 ( 2092 PWs) bands (ev): 0.4235 0.4235 3.4104 3.4104 5.0658 5.0658 7.5312 7.5312 7.9415 7.9415 8.1580 8.1580 8.3841 8.3841 8.8743 8.8743 11.6569 11.6569 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 0.1250-0.0000 ( 2090 PWs) bands (ev): -0.4268 -0.4268 3.5466 3.5466 5.2736 5.2736 5.3004 5.3004 8.0654 8.0654 8.2184 8.2184 8.6844 8.6844 10.0068 10.0068 10.6624 10.6625 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 0.1250 0.1311 ( 2101 PWs) bands (ev): -0.1647 -0.1647 2.8654 2.8654 5.4936 5.4936 5.7877 5.7877 7.7507 7.7507 8.5320 8.5320 8.6369 8.6369 9.7928 9.7928 10.8185 10.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8749 0.8749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2621 ( 2081 PWs) bands (ev): 0.5789 0.5789 1.6734 1.6734 6.0256 6.0256 6.4706 6.4706 7.3534 7.3534 8.0866 8.0866 9.2584 9.2584 9.6528 9.6528 10.1871 10.1872 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 0.2500-0.0000 ( 2094 PWs) bands (ev): 0.2291 0.2291 2.8876 2.8876 5.6879 5.6879 5.9030 5.9030 7.5370 7.5370 8.5039 8.5039 9.0948 9.0948 9.6512 9.6512 10.2943 10.2943 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 0.2500 0.1311 ( 2090 PWs) bands (ev): 0.4002 0.4002 2.5857 2.5857 5.8346 5.8346 6.1792 6.1792 7.4527 7.4527 8.5496 8.5496 8.7434 8.7434 9.9109 9.9109 10.0717 10.0717 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 0.2500 0.2621 ( 2093 PWs) bands (ev): 0.8082 0.8082 1.9947 1.9947 6.1021 6.1021 6.7873 6.7873 7.3638 7.3638 7.9967 7.9967 8.9327 8.9327 9.4843 9.4843 10.1027 10.1027 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 0.3750-0.0000 ( 2095 PWs) bands (ev): 1.0069 1.0069 2.3379 2.3379 5.8919 5.8919 6.4851 6.4851 7.0331 7.0331 8.0945 8.0945 9.5238 9.5238 9.7245 9.7245 10.0794 10.0795 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 0.3750 0.1311 ( 2092 PWs) bands (ev): 0.8866 0.8866 2.5076 2.5076 5.7929 5.7929 6.6708 6.6708 7.2634 7.2634 8.2028 8.2028 8.7834 8.7834 9.5541 9.5541 10.6739 10.6739 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 0.3750 0.2621 ( 2091 PWs) bands (ev): 0.7322 0.7322 2.7405 2.7405 5.6731 5.6731 7.1784 7.1784 7.6238 7.6238 8.1055 8.1055 8.4624 8.4624 8.9272 8.9272 11.1737 11.1738 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 = 0.1250-0.5000 0.0000 ( 2098 PWs) bands (ev): 1.3925 1.3925 2.1325 2.1325 5.7651 5.7651 6.8371 6.8371 6.9738 6.9738 7.6122 7.6122 9.5304 9.5304 10.0510 10.0510 10.2565 10.2565 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 = 0.1250-0.5000 0.1311 ( 2106 PWs) bands (ev): 1.0003 1.0003 2.6467 2.6467 5.5670 5.5670 7.0560 7.0560 7.1412 7.1412 7.9110 7.9110 8.8459 8.8459 9.4136 9.4136 11.0712 11.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2621 ( 2090 PWs) bands (ev): 0.6589 0.6589 3.2012 3.2012 5.3318 5.3318 7.4839 7.4839 7.5575 7.5575 8.1377 8.1377 8.3383 8.3383 8.8102 8.8102 11.8897 11.8902 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 0.2500-0.0000 ( 2112 PWs) bands (ev): 0.8942 0.8942 2.3411 2.3411 6.0382 6.0382 6.1506 6.1506 7.0553 7.0553 8.8153 8.8153 9.2415 9.2415 9.5270 9.5270 10.0200 10.0200 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 0.2500 0.1311 ( 2100 PWs) bands (ev): 1.0316 1.0316 2.1992 2.1992 6.2521 6.2521 6.2893 6.2893 7.0154 7.0154 8.3830 8.3830 9.3503 9.3503 9.5830 9.5830 9.9598 9.9598 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 0.2500 0.2621 ( 2101 PWs) bands (ev): 1.3892 1.3892 1.8350 1.8350 6.5676 6.5676 6.7360 6.7360 7.0538 7.0538 7.7221 7.7221 9.3844 9.3844 9.5120 9.5120 9.8130 9.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9829 0.9829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 2100 PWs) bands (ev): 1.6942 1.6942 1.8664 1.8664 5.7777 5.7777 6.3039 6.3039 6.6100 6.6100 8.4936 8.4936 9.8773 9.8773 10.1947 10.1947 10.5833 10.5834 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 0.3750 0.1311 ( 2102 PWs) bands (ev): 1.4954 1.4954 2.1295 2.1295 5.9404 5.9404 6.3917 6.3917 6.7315 6.7315 8.2671 8.2671 9.4499 9.4499 9.9768 9.9768 10.9000 10.9000 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 0.3750 0.2621 ( 2103 PWs) bands (ev): 1.3557 1.3557 2.3751 2.3751 6.2366 6.2366 6.6787 6.6787 6.9183 6.9183 7.8475 7.8475 9.1206 9.1206 9.4201 9.4201 10.9517 10.9517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 2094 PWs) bands (ev): 1.6828 1.6828 2.1103 2.1103 5.4664 5.4664 6.3254 6.3254 6.4365 6.4365 8.4322 8.4322 10.1926 10.1926 10.7760 10.7761 10.8496 10.8497 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 = 0.2500-0.5000 0.1311 ( 2102 PWs) bands (ev): 1.4438 1.4438 2.4295 2.4295 5.6185 5.6185 6.4463 6.4463 6.5469 6.5469 8.3571 8.3571 9.5084 9.5084 9.9483 9.9483 11.6483 11.6483 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 = 0.2500-0.5000 0.2621 ( 2092 PWs) bands (ev): 1.2461 1.2461 2.7561 2.7561 5.9453 5.9453 6.6821 6.6821 6.7141 6.7141 8.2072 8.2072 8.9276 8.9276 9.3146 9.3146 11.6933 11.6934 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 = 0.3750 0.3750-0.0000 ( 2110 PWs) bands (ev): 1.4417 1.4417 2.5435 2.5435 5.3611 5.3611 5.7241 5.7241 6.2208 6.2208 9.3861 9.3861 10.8704 10.8704 10.9535 10.9536 11.4929 11.4932 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 = 0.3750 0.3750 0.1311 ( 2103 PWs) bands (ev): 1.5540 1.5540 2.4744 2.4744 5.5952 5.5952 5.8384 5.8384 6.3974 6.3974 8.7346 8.7346 10.6162 10.6162 10.6943 10.6943 11.3330 11.3331 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 = 0.3750 0.3750 0.2621 ( 2105 PWs) bands (ev): 1.8546 1.8546 2.2235 2.2235 6.1259 6.1259 6.1687 6.1687 6.8374 6.8374 7.6447 7.6447 9.8936 9.8936 9.9243 9.9243 11.2997 11.3002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 2098 PWs) bands (ev): 1.2783 1.2783 3.0204 3.0204 5.0467 5.0467 5.4453 5.4453 6.0685 6.0685 9.8338 9.8338 11.3958 11.3959 11.4885 11.4885 11.7266 11.7267 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 = 0.3750-0.5000 0.1311 ( 2104 PWs) bands (ev): 1.4186 1.4186 2.8800 2.8800 5.2993 5.2993 5.5903 5.5903 6.2796 6.2796 9.0853 9.0853 10.6626 10.6626 10.9054 10.9054 12.0329 12.0330 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 = 0.3750-0.5000 0.2621 ( 2106 PWs) bands (ev): 1.7746 1.7746 2.4939 2.4939 5.8845 5.8845 5.9680 5.9680 6.7731 6.7731 7.9186 7.9186 9.7387 9.7387 9.9171 9.9171 11.7366 11.7366 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 =-0.5000-0.5000 0.0000 ( 2116 PWs) bands (ev): 1.1211 1.1211 3.6110 3.6110 4.8744 4.8744 4.8760 4.8760 5.9241 5.9241 10.6509 10.6509 11.7468 11.7468 12.0988 12.0988 12.1134 12.1135 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 =-0.5000-0.5000 0.1311 ( 2104 PWs) bands (ev): 1.3106 1.3106 3.2996 3.2996 5.1333 5.1333 5.1350 5.1350 6.1753 6.1753 9.5301 9.5301 11.1198 11.1198 11.1235 11.1235 12.1595 12.1596 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 =-0.5000-0.5000 0.2621 ( 2108 PWs) bands (ev): 1.8409 1.8409 2.5866 2.5866 5.6827 5.6827 5.6836 5.6836 6.9101 6.9101 8.0696 8.0696 9.7377 9.7377 9.7397 9.7397 12.8986 12.8999 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 = 0.1250-0.0000-0.0000 ( 2108 PWs) bands (ev): -0.6759 -0.6759 3.8690 3.8690 4.9920 4.9920 5.1383 5.1383 7.9920 7.9920 8.2580 8.2580 8.5576 8.5576 10.1218 10.1218 10.8028 10.8029 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 = 0.1250-0.0000-0.1311 ( 2095 PWs) bands (ev): -0.3961 -0.3961 2.9773 2.9773 5.3084 5.3084 5.7005 5.7005 7.7515 7.7515 8.4409 8.4409 8.7250 8.7251 9.7782 9.7782 10.9675 10.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8690 0.8690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2621 ( 2072 PWs) bands (ev): 0.3925 0.3925 1.6377 1.6377 5.8682 5.8682 6.4071 6.4071 7.3975 7.3975 8.1821 8.1821 9.1866 9.1866 9.7111 9.7111 10.1939 10.1940 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 = 0.2500-0.0000-0.0000 ( 2100 PWs) bands (ev): -0.0234 -0.0234 3.1424 3.1424 5.4190 5.4190 5.8125 5.8125 7.7400 7.7400 8.2401 8.2401 8.9593 8.9593 10.1864 10.1865 10.6285 10.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9390 0.9390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.1311 ( 2090 PWs) bands (ev): 0.1511 0.1511 2.7544 2.7544 5.6041 5.6041 6.1180 6.1180 7.6267 7.6267 8.2578 8.2578 8.8767 8.8767 10.2037 10.2037 10.4619 10.4619 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 = 0.2500-0.0000-0.2621 ( 2083 PWs) bands (ev): 0.5535 0.5535 2.0784 2.0784 5.8827 5.8827 6.7838 6.7838 7.4667 7.4667 7.9931 7.9931 8.8901 8.8901 9.5696 9.5696 10.5193 10.5193 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 = 0.3750-0.0000-0.0000 ( 2092 PWs) bands (ev): 0.7453 0.7453 2.5525 2.5525 5.7353 5.7353 6.5481 6.5481 7.2192 7.2192 8.0295 8.0295 9.5540 9.5541 9.6593 9.6593 9.9538 9.9538 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 = 0.3750-0.0000-0.1311 ( 2088 PWs) bands (ev): 0.6356 0.6356 2.6959 2.6959 5.5927 5.5927 6.7626 6.7626 7.4869 7.4869 8.0665 8.0665 8.8894 8.8894 9.5160 9.5160 10.5878 10.5879 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 = 0.3750-0.0000-0.2621 ( 2095 PWs) bands (ev): 0.4866 0.4866 2.8887 2.8887 5.4458 5.4458 7.2638 7.2638 7.8804 7.8804 7.9929 7.9929 8.5366 8.5366 9.0624 9.0624 11.5085 11.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2102 PWs) bands (ev): 1.1213 1.1213 2.3346 2.3346 5.7398 5.7398 7.0143 7.0143 7.1524 7.1524 7.5620 7.5620 9.4528 9.4528 9.6842 9.6842 10.0533 10.0534 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 =-0.5000 0.0000-0.1311 ( 2096 PWs) bands (ev): 0.7730 0.7730 2.8198 2.8198 5.4108 5.4108 7.2875 7.2875 7.4195 7.4195 7.7879 7.7879 8.8377 8.8377 9.2647 9.2647 10.8591 10.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3133 0.3133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2621 ( 2092 PWs) bands (ev): 0.4235 0.4235 3.4104 3.4104 5.0658 5.0658 7.5312 7.5312 7.9415 7.9415 8.1580 8.1580 8.3841 8.3841 8.8743 8.8743 11.6569 11.6569 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 0.1250-0.0000 ( 2094 PWs) bands (ev): 0.2291 0.2291 2.8876 2.8876 5.6879 5.6879 5.9030 5.9030 7.5370 7.5370 8.5039 8.5039 9.0948 9.0948 9.6512 9.6512 10.2943 10.2943 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 0.1250-0.1311 ( 2090 PWs) bands (ev): 0.4002 0.4002 2.5857 2.5857 5.8346 5.8346 6.1792 6.1792 7.4527 7.4527 8.5496 8.5496 8.7434 8.7434 9.9109 9.9109 10.0717 10.0717 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 0.1250-0.2621 ( 2093 PWs) bands (ev): 0.8082 0.8082 1.9947 1.9947 6.1021 6.1021 6.7873 6.7873 7.3638 7.3638 7.9967 7.9967 8.9327 8.9327 9.4843 9.4843 10.1027 10.1027 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 = 0.3750 0.1250-0.0000 ( 2095 PWs) bands (ev): 1.0069 1.0069 2.3379 2.3379 5.8919 5.8919 6.4851 6.4851 7.0331 7.0331 8.0945 8.0945 9.5238 9.5238 9.7245 9.7245 10.0794 10.0794 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 = 0.3750 0.1250-0.1311 ( 2092 PWs) bands (ev): 0.8866 0.8866 2.5076 2.5076 5.7928 5.7928 6.6708 6.6708 7.2634 7.2634 8.2028 8.2028 8.7834 8.7834 9.5541 9.5541 10.6740 10.6740 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 = 0.3750 0.1250-0.2621 ( 2091 PWs) bands (ev): 0.7322 0.7322 2.7405 2.7405 5.6731 5.6731 7.1784 7.1784 7.6238 7.6238 8.1055 8.1055 8.4624 8.4624 8.9272 8.9272 11.1736 11.1736 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 =-0.5000 0.1250 0.0000 ( 2098 PWs) bands (ev): 1.3925 1.3925 2.1325 2.1325 5.7651 5.7651 6.8371 6.8371 6.9738 6.9738 7.6122 7.6122 9.5304 9.5304 10.0510 10.0510 10.2565 10.2565 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 =-0.5000 0.1250-0.1311 ( 2106 PWs) bands (ev): 1.0003 1.0003 2.6467 2.6467 5.5670 5.5670 7.0560 7.0560 7.1412 7.1412 7.9109 7.9109 8.8459 8.8459 9.4136 9.4136 11.0713 11.0713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1250-0.2621 ( 2090 PWs) bands (ev): 0.6589 0.6589 3.2013 3.2013 5.3318 5.3318 7.4839 7.4839 7.5575 7.5575 8.1377 8.1377 8.3382 8.3382 8.8102 8.8102 11.8899 11.8901 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 = 0.3750 0.2500-0.0000 ( 2100 PWs) bands (ev): 1.6942 1.6942 1.8664 1.8664 5.7777 5.7777 6.3039 6.3039 6.6100 6.6100 8.4936 8.4936 9.8773 9.8773 10.1947 10.1947 10.5833 10.5833 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 = 0.3750 0.2500-0.1311 ( 2102 PWs) bands (ev): 1.4954 1.4954 2.1295 2.1295 5.9404 5.9404 6.3917 6.3917 6.7315 6.7315 8.2671 8.2671 9.4499 9.4499 9.9768 9.9768 10.9000 10.9000 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 = 0.3750 0.2500-0.2621 ( 2103 PWs) bands (ev): 1.3557 1.3557 2.3751 2.3751 6.2366 6.2366 6.6787 6.6787 6.9183 6.9183 7.8475 7.8475 9.1206 9.1206 9.4201 9.4201 10.9518 10.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2500 0.0000 ( 2094 PWs) bands (ev): 1.6828 1.6828 2.1103 2.1103 5.4664 5.4664 6.3255 6.3255 6.4365 6.4365 8.4322 8.4322 10.1926 10.1926 10.7761 10.7761 10.8496 10.8496 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 =-0.5000 0.2500-0.1311 ( 2102 PWs) bands (ev): 1.4438 1.4438 2.4295 2.4295 5.6185 5.6185 6.4463 6.4463 6.5469 6.5469 8.3571 8.3571 9.5084 9.5084 9.9483 9.9483 11.6483 11.6483 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 =-0.5000 0.2500-0.2621 ( 2092 PWs) bands (ev): 1.2461 1.2461 2.7561 2.7561 5.9453 5.9453 6.6821 6.6821 6.7141 6.7141 8.2072 8.2072 8.9276 8.9276 9.3146 9.3146 11.6933 11.6933 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 =-0.5000 0.3750 0.0000 ( 2098 PWs) bands (ev): 1.2783 1.2783 3.0204 3.0204 5.0467 5.0467 5.4453 5.4453 6.0685 6.0685 9.8337 9.8338 11.3958 11.3958 11.4885 11.4885 11.7265 11.7265 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 =-0.5000 0.3750-0.1311 ( 2104 PWs) bands (ev): 1.4186 1.4186 2.8800 2.8800 5.2993 5.2993 5.5903 5.5903 6.2796 6.2796 9.0853 9.0853 10.6626 10.6626 10.9053 10.9053 12.0334 12.0336 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 =-0.5000 0.3750-0.2621 ( 2106 PWs) bands (ev): 1.7746 1.7746 2.4939 2.4939 5.8845 5.8845 5.9680 5.9680 6.7731 6.7731 7.9186 7.9186 9.7388 9.7388 9.9170 9.9170 11.7367 11.7367 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 7.7772 ev ! total energy = -22.04661918 Ry Harris-Foulkes estimate = -22.04661918 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 10.70297015 Ry hartree contribution = 0.60070151 Ry xc contribution = -14.40503510 Ry ewald contribution = -18.94518620 Ry smearing contrib. (-TS) = -0.00006952 Ry convergence has been achieved in 9 iterations Writing output data file ZrH.save init_run : 0.85s CPU 0.94s WALL ( 1 calls) electrons : 15.15s CPU 15.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.88s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.68s CPU 14.19s WALL ( 9 calls) sum_band : 1.42s CPU 1.45s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.01s WALL ( 10 calls) newd : 0.01s CPU 0.01s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 1425 calls) cegterg : 13.42s CPU 13.78s WALL ( 675 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 675 calls) addusdens : 0.00s CPU 0.00s WALL ( 9 calls) Called by *egterg: h_psi : 8.25s CPU 8.43s WALL ( 2996 calls) s_psi : 0.03s CPU 0.06s WALL ( 2996 calls) g_psi : 0.01s CPU 0.02s WALL ( 2246 calls) cdiaghg : 5.01s CPU 5.06s WALL ( 2921 calls) cegterg:over : 0.24s CPU 0.31s WALL ( 2246 calls) cegterg:upda : 0.22s CPU 0.26s WALL ( 2246 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 677 calls) cdiaghg:chol : 0.31s CPU 0.29s WALL ( 2921 calls) cdiaghg:inve : 0.09s CPU 0.07s WALL ( 2921 calls) cdiaghg:para : 0.40s CPU 0.39s WALL ( 5842 calls) Called by h_psi: h_psi:vloc : 7.86s CPU 8.04s WALL ( 2996 calls) h_psi:vnl : 0.38s CPU 0.37s WALL ( 2996 calls) add_vuspsi : 0.14s CPU 0.14s WALL ( 2996 calls) General routines calbec : 0.29s CPU 0.29s WALL ( 3671 calls) fft : 0.02s CPU 0.03s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 8.69s CPU 8.91s WALL ( 172008 calls) interpolate : 0.01s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.01s CPU 4.21s WALL ( 172378 calls) PWSCF : 17.11s CPU 20.08s WALL This run was terminated on: 19:56:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=