Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:25:40 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 5 702 702 115 Max 19 19 6 713 713 124 Sum 673 673 213 25529 25529 4275 bravais-lattice index = 14 lattice parameter (alat) = 6.5536 a.u. unit-cell volume = 535.9151 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 6.553570 celldm(2)= 1.000000 celldm(3)= 1.903979 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 1.903979 ) 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 0.525216 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1313040), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2626079), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.1313040), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.2626079), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.1313040), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.2626079), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.1313040), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.2626079), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.1313040), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.2626079), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.1313040), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.2626079), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.1313040), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.2626079), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.1313040), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.2626079), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.1313040), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.2626079), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.1313040), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.2626079), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.1313040), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.2626079), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.1313040), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.2626079), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.1313040), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.2626079), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.1313040), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.2626079), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.1313040), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.2626079), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 25529 G-vectors FFT dimensions: ( 30, 30, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 194, 38) NL pseudopotentials 0.15 Mb ( 97, 100) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.01 Mb ( 713) G-vector shells 0.00 Mb ( 366) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 194, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 100, 2, 38) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 29.99488, renormalised to 30.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 20.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 2.3 total cpu time spent up to now is 6.8 secs total energy = -188.04464206 Ry Harris-Foulkes estimate = -188.29399956 Ry estimated scf accuracy < 0.30721250 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.7 total cpu time spent up to now is 10.8 secs total energy = -187.82207873 Ry Harris-Foulkes estimate = -188.65024867 Ry estimated scf accuracy < 2.81834292 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.3 total cpu time spent up to now is 14.4 secs total energy = -188.23367037 Ry Harris-Foulkes estimate = -188.23756356 Ry estimated scf accuracy < 0.00818423 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 5.8 total cpu time spent up to now is 18.7 secs total energy = -188.23712578 Ry Harris-Foulkes estimate = -188.23843532 Ry estimated scf accuracy < 0.00353787 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.9 secs total energy = -188.23763691 Ry Harris-Foulkes estimate = -188.23768976 Ry estimated scf accuracy < 0.00015669 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-07, avg # of iterations = 5.5 total cpu time spent up to now is 24.5 secs total energy = -188.23770562 Ry Harris-Foulkes estimate = -188.23771641 Ry estimated scf accuracy < 0.00004105 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.6 total cpu time spent up to now is 26.5 secs total energy = -188.23770312 Ry Harris-Foulkes estimate = -188.23770832 Ry estimated scf accuracy < 0.00001148 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 4.0 total cpu time spent up to now is 29.4 secs total energy = -188.23770707 Ry Harris-Foulkes estimate = -188.23770872 Ry estimated scf accuracy < 0.00000481 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 1.9 total cpu time spent up to now is 31.4 secs total energy = -188.23770744 Ry Harris-Foulkes estimate = -188.23770757 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 4.1 total cpu time spent up to now is 34.7 secs total energy = -188.23770764 Ry Harris-Foulkes estimate = -188.23770766 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 1.4 total cpu time spent up to now is 36.6 secs total energy = -188.23770764 Ry Harris-Foulkes estimate = -188.23770765 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 3.9 total cpu time spent up to now is 39.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3205 PWs) bands (ev): 3.4191 3.4191 4.2866 4.2866 4.4982 4.4982 5.0638 5.0638 5.2240 5.2240 5.6267 5.6267 5.7734 5.7734 5.9405 5.9405 6.0450 6.0450 6.1104 6.1104 6.7278 6.7278 7.1313 7.1313 8.5081 8.5081 9.2035 9.2035 11.4179 11.4179 11.4990 11.4990 11.6771 11.6771 12.2080 12.2080 12.9492 12.9492 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1313 ( 3228 PWs) bands (ev): 3.6226 3.6226 4.3026 4.3026 4.5507 4.5507 5.0640 5.0640 5.2283 5.2283 5.6234 5.6234 5.7124 5.7124 5.9573 5.9573 6.0086 6.0086 6.1209 6.1209 6.4973 6.4973 6.7233 6.7233 8.6962 8.6962 9.2314 9.2314 11.5714 11.5714 11.6331 11.6331 11.7000 11.7000 12.7181 12.7182 12.9577 12.9577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2626 ( 3228 PWs) bands (ev): 3.9045 3.9045 4.3192 4.3192 4.5987 4.5987 5.0642 5.0642 5.2634 5.2634 5.5053 5.5053 5.6202 5.6202 5.9733 5.9733 5.9735 5.9735 6.0504 6.0504 6.1302 6.1302 6.7192 6.7192 8.7449 8.7449 9.2589 9.2589 11.6738 11.6738 11.8213 11.8213 11.9035 11.9035 12.8168 12.8170 12.9672 12.9672 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 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 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 3221 PWs) bands (ev): 3.6508 3.6508 4.3567 4.3567 4.5521 4.5521 4.9933 4.9933 5.1536 5.1536 5.5062 5.5062 5.5405 5.5405 5.9635 5.9635 6.1541 6.1541 6.3208 6.3208 6.7018 6.7018 7.4173 7.4173 8.6711 8.6711 9.3172 9.3172 11.3522 11.3522 11.6025 11.6025 11.7119 11.7119 12.2759 12.2759 12.6060 12.6060 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 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 0.0000 0.0000 k = 0.0000 0.1250 0.1313 ( 3225 PWs) bands (ev): 3.8320 3.8320 4.3688 4.3688 4.5977 4.5977 4.9895 4.9895 5.1587 5.1587 5.4821 5.4821 5.5899 5.5899 5.9477 5.9477 6.1614 6.1614 6.3176 6.3176 6.6920 6.6920 6.7934 6.7934 8.8119 8.8119 9.3320 9.3320 11.3436 11.3436 11.6603 11.6603 11.7702 11.7702 12.4179 12.4179 12.6253 12.6253 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 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 0.0000 0.0000 k = 0.0000 0.1250-0.2626 ( 3214 PWs) bands (ev): 4.0674 4.0674 4.3806 4.3806 4.6374 4.6374 4.9838 4.9838 5.1726 5.1726 5.4569 5.4569 5.7027 5.7027 5.9257 5.9257 6.1410 6.1410 6.1731 6.1731 6.3268 6.3268 6.7089 6.7089 8.8512 8.8512 9.3463 9.3463 11.3629 11.3629 11.7899 11.7899 11.8597 11.8597 12.1402 12.1402 12.3725 12.3725 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 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 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 3203 PWs) bands (ev): 4.2276 4.2276 4.3955 4.3955 4.7747 4.7747 4.8610 4.8610 4.9988 4.9988 5.2353 5.2353 5.4854 5.4854 6.1158 6.1158 6.3429 6.3429 6.4133 6.4133 6.6716 6.6716 8.0536 8.0536 9.1045 9.1045 9.5903 9.5903 11.1856 11.1856 11.5782 11.5782 11.7396 11.7396 11.9970 11.9970 12.0514 12.0514 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 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 0.0000 0.0000 k = 0.0000 0.2500 0.1313 ( 3204 PWs) bands (ev): 4.3061 4.3061 4.4011 4.4011 4.8166 4.8166 4.8619 4.8619 5.0630 5.0630 5.3055 5.3055 5.5225 5.5225 6.1032 6.1032 6.3484 6.3484 6.4189 6.4189 6.6694 6.6694 7.5327 7.5327 9.0740 9.0740 9.6051 9.6051 10.6923 10.6923 11.6844 11.6844 11.7434 11.7434 11.8283 11.8283 12.3835 12.3835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0245 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.2626 ( 3200 PWs) bands (ev): 4.3774 4.3774 4.4052 4.4052 4.8503 4.8503 4.8677 4.8677 5.1278 5.1278 5.4100 5.4100 5.6359 5.6359 6.0918 6.0918 6.3577 6.3577 6.4246 6.4246 6.6717 6.6717 6.9410 6.9410 9.1178 9.1178 9.6572 9.6572 10.2222 10.2222 11.6133 11.6133 11.6868 11.6868 11.8544 11.8544 12.3550 12.3551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 3187 PWs) bands (ev): 4.3432 4.3432 4.4225 4.4225 4.7547 4.7547 4.8726 4.8726 5.2319 5.2319 5.3886 5.3886 5.6841 5.6841 6.2531 6.2531 6.3828 6.3828 6.6403 6.6403 6.6535 6.6535 8.6945 8.6945 9.2055 9.2055 9.4485 9.4485 11.0306 11.0306 11.3380 11.3380 11.5429 11.5429 11.6178 11.6178 11.7714 11.7714 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 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 0.0000 0.0000 k = 0.0000 0.3750 0.1313 ( 3201 PWs) bands (ev): 4.3591 4.3591 4.4384 4.4384 4.7645 4.7645 4.8868 4.8868 5.2943 5.2943 5.4994 5.4994 5.7314 5.7314 6.2347 6.2347 6.3840 6.3840 6.6120 6.6120 6.6537 6.6537 8.3893 8.3893 8.9754 8.9754 9.6951 9.6951 10.4457 10.4457 11.2209 11.2209 11.4703 11.4703 11.5550 11.5550 12.0102 12.0102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.2626 ( 3192 PWs) bands (ev): 4.3779 4.3779 4.4521 4.4521 4.7757 4.7757 4.8993 4.8993 5.3504 5.3504 5.5827 5.5827 5.8525 5.8525 6.2089 6.2089 6.3967 6.3967 6.5821 6.5821 6.6724 6.6724 7.9392 7.9392 9.1862 9.1862 9.5816 9.5816 9.9183 9.9183 11.3737 11.3737 11.4295 11.4295 11.5225 11.5225 11.9306 11.9306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3182 PWs) bands (ev): 4.3384 4.3384 4.3384 4.3384 4.7598 4.7598 4.7598 4.7598 5.4944 5.4944 5.4944 5.4944 5.9991 5.9991 5.9991 5.9991 6.5609 6.5609 6.5609 6.5609 7.7507 7.7507 7.7507 7.7507 9.2133 9.2133 9.2133 9.2133 11.3461 11.3461 11.3461 11.3461 11.4362 11.4362 11.4362 11.4362 11.9640 11.9640 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 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 0.0000 0.0000 k = 0.0000-0.5000 0.1313 ( 3192 PWs) bands (ev): 4.3672 4.3672 4.3672 4.3672 4.7760 4.7760 4.7760 4.7760 5.5714 5.5714 5.5714 5.5714 5.9832 5.9832 5.9832 5.9832 6.5379 6.5379 6.5379 6.5379 7.6453 7.6453 7.6453 7.6453 9.3836 9.3836 9.3836 9.3836 10.7400 10.7400 10.7400 10.7400 11.4086 11.4086 11.4086 11.4086 12.1468 12.1468 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.2626 ( 3184 PWs) bands (ev): 4.3975 4.3975 4.3975 4.3975 4.7928 4.7928 4.7928 4.7928 5.6494 5.6494 5.6494 5.6494 5.9684 5.9684 5.9684 5.9684 6.5158 6.5158 6.5158 6.5158 7.5674 7.5674 7.5674 7.5674 9.5025 9.5025 9.5025 9.5025 10.3521 10.3521 10.3521 10.3521 11.3827 11.3827 11.3827 11.3827 12.1565 12.1565 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 1.0000 1.0000 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 0.1250-0.0000 ( 3205 PWs) bands (ev): 3.8681 3.8681 4.4532 4.4532 4.5777 4.5777 4.8726 4.8726 5.1530 5.1530 5.4179 5.4179 5.6658 5.6658 5.7421 5.7421 6.3081 6.3081 6.3655 6.3655 6.6532 6.6532 7.6922 7.6922 8.8304 8.8304 9.4166 9.4166 11.2462 11.2462 11.5514 11.5514 11.7845 11.7845 12.0803 12.0803 12.5365 12.5365 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 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 0.0000 0.0000 k = 0.1250 0.1250 0.1313 ( 3209 PWs) bands (ev): 4.0347 4.0347 4.4638 4.4638 4.6161 4.6161 4.8849 4.8849 5.1563 5.1563 5.4353 5.4353 5.6750 5.6750 5.7686 5.7686 6.3048 6.3048 6.3590 6.3590 6.5821 6.5821 7.1317 7.1317 8.9597 8.9597 9.4142 9.4142 11.3390 11.3390 11.3965 11.3965 11.8028 11.8028 11.8915 11.8915 12.8439 12.8439 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 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 0.0000 0.0000 k = 0.1250 0.1250-0.2626 ( 3210 PWs) bands (ev): 4.2374 4.2374 4.4772 4.4772 4.6479 4.6479 4.9093 4.9093 5.1603 5.1603 5.4537 5.4537 5.6824 5.6824 5.9662 5.9662 6.0813 6.0813 6.3289 6.3289 6.3895 6.3895 6.8421 6.8421 8.9969 8.9969 9.4116 9.4116 11.1707 11.1707 11.4789 11.4789 11.7759 11.7759 11.8383 11.8383 13.0789 13.0790 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 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 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 3189 PWs) bands (ev): 4.3914 4.3914 4.5092 4.5092 4.6921 4.6921 4.8102 4.8102 5.0628 5.0628 5.3198 5.3198 5.5312 5.5312 5.9672 5.9672 6.3522 6.3522 6.4803 6.4803 6.6043 6.6043 8.2889 8.2889 9.2198 9.2198 9.6705 9.6705 10.9577 10.9577 11.3016 11.3016 11.4024 11.4024 11.9822 11.9822 12.5446 12.5446 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 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 0.0000 0.0000 k = 0.1250 0.2500 0.1313 ( 3205 PWs) bands (ev): 4.4726 4.4726 4.5251 4.5251 4.7341 4.7341 4.8373 4.8373 5.0941 5.0941 5.3719 5.3719 5.5723 5.5723 5.9787 5.9787 6.3385 6.3385 6.4727 6.4727 6.5597 6.5597 7.7962 7.7962 9.2222 9.2222 9.6640 9.6640 10.6188 10.6188 11.2115 11.2115 11.6494 11.6494 11.9087 11.9087 12.6248 12.6248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8479 0.8479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.2626 ( 3208 PWs) bands (ev): 4.5123 4.5123 4.5638 4.5638 4.7904 4.7904 4.8616 4.8616 5.1384 5.1384 5.4285 5.4285 5.6724 5.6724 6.0514 6.0514 6.3012 6.3012 6.3938 6.3938 6.5019 6.5019 7.3380 7.3380 9.2808 9.2808 9.6757 9.6757 10.1729 10.1729 11.3469 11.3469 11.6565 11.6565 11.8728 11.8728 12.5316 12.5316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 3188 PWs) bands (ev): 4.4561 4.4561 4.5393 4.5393 4.6845 4.6845 4.8527 4.8527 5.2322 5.2322 5.4701 5.4701 5.7053 5.7053 6.1977 6.1977 6.2697 6.2697 6.5591 6.5591 6.8494 6.8494 8.7998 8.7998 9.3970 9.3970 9.5119 9.5119 10.6898 10.6898 10.8474 10.8474 11.4162 11.4162 12.0066 12.0066 12.1165 12.1165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0293 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1313 ( 3194 PWs) bands (ev): 4.4742 4.4742 4.5615 4.5615 4.7080 4.7080 4.8644 4.8644 5.3019 5.3019 5.5435 5.5435 5.7708 5.7708 6.1874 6.1874 6.2564 6.2564 6.5158 6.5158 6.8438 6.8438 8.6096 8.6096 9.0012 9.0012 9.7741 9.7741 10.2164 10.2164 10.7753 10.7753 11.5546 11.5546 12.0192 12.0192 12.1176 12.1176 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.2626 ( 3210 PWs) bands (ev): 4.4934 4.4934 4.5820 4.5820 4.7305 4.7305 4.8767 4.8767 5.3726 5.3726 5.5848 5.5848 5.9134 5.9134 6.1782 6.1782 6.2359 6.2359 6.4624 6.4624 6.8590 6.8590 8.1793 8.1793 9.1523 9.1523 9.5979 9.5979 9.8435 9.8435 10.9237 10.9237 11.5172 11.5172 11.9741 11.9741 12.0842 12.0842 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 3206 PWs) bands (ev): 4.4494 4.4494 4.4681 4.4681 4.7090 4.7090 4.7453 4.7453 5.4220 5.4220 5.5532 5.5532 5.9731 5.9731 6.0175 6.0175 6.3788 6.3788 6.5207 6.5207 7.9325 7.9325 7.9396 7.9396 9.3157 9.3157 9.3348 9.3348 10.8064 10.8064 10.8318 10.8318 11.7094 11.7094 11.7114 11.7114 12.0951 12.0952 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 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 0.0000 0.0000 k = 0.1250-0.5000 0.1313 ( 3194 PWs) bands (ev): 4.4739 4.4739 4.4970 4.4970 4.7283 4.7283 4.7540 4.7540 5.5107 5.5107 5.6365 5.6365 5.9580 5.9580 5.9996 5.9996 6.3685 6.3685 6.4998 6.4998 7.8593 7.8593 7.8718 7.8718 9.3588 9.3588 9.3750 9.3750 10.4013 10.4013 10.4111 10.4111 11.7370 11.7370 11.7797 11.7797 12.1493 12.1493 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 1.0000 1.0000 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 = 0.1250-0.5000-0.2626 ( 3200 PWs) bands (ev): 4.4993 4.4993 4.5278 4.5278 4.7471 4.7471 4.7613 4.7613 5.6085 5.6085 5.7238 5.7238 5.9409 5.9409 5.9862 5.9862 6.3547 6.3547 6.4754 6.4754 7.8104 7.8104 7.8290 7.8290 9.2916 9.2916 9.3005 9.3005 10.1869 10.1869 10.1922 10.1922 11.6635 11.6635 11.7187 11.7187 12.2242 12.2242 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 1.0000 1.0000 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 = 0.2500 0.2500-0.0000 ( 3200 PWs) bands (ev): 4.5343 4.5343 4.6980 4.6980 4.7825 4.7825 4.8703 4.8703 5.0282 5.0282 5.4147 5.4147 5.5943 5.5943 5.9399 5.9399 6.4473 6.4473 6.4716 6.4716 6.5792 6.5792 8.7498 8.7498 9.4530 9.4530 9.7851 9.7851 10.7597 10.7597 10.8003 10.8003 11.0278 11.0278 12.1156 12.1156 12.7192 12.7192 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1313 ( 3200 PWs) bands (ev): 4.6044 4.6044 4.7346 4.7346 4.7969 4.7969 4.9137 4.9137 5.0798 5.0798 5.4349 5.4349 5.6017 5.6017 5.9895 5.9895 6.3550 6.3550 6.4731 6.4731 6.5771 6.5771 8.2978 8.2978 9.4414 9.4414 9.7791 9.7791 10.3006 10.3006 10.8294 10.8294 11.5038 11.5038 12.0103 12.0103 12.6546 12.6546 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.2626 ( 3202 PWs) bands (ev): 4.6627 4.6627 4.7684 4.7684 4.8130 4.8130 4.9673 4.9673 5.1440 5.1440 5.4609 5.4609 5.6109 5.6109 6.1104 6.1104 6.2352 6.2352 6.4583 6.4583 6.5661 6.5661 7.8556 7.8556 9.4805 9.4805 9.7736 9.7736 9.9790 9.9790 10.8780 10.8780 11.7386 11.7386 11.8838 11.8838 12.6646 12.6646 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 3202 PWs) bands (ev): 4.5200 4.5200 4.7196 4.7196 4.7852 4.7852 4.8687 4.8687 5.1907 5.1907 5.5203 5.5203 5.7537 5.7537 6.0591 6.0591 6.3292 6.3292 6.4787 6.4787 7.1436 7.1436 8.8399 8.8399 9.6190 9.6190 9.8206 9.8206 10.3519 10.3519 10.3912 10.3912 11.3977 11.3977 12.2396 12.2396 12.6526 12.6527 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 1.0000 1.0000 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 = 0.2500 0.3750 0.1313 ( 3192 PWs) bands (ev): 4.5656 4.5656 4.7394 4.7394 4.8058 4.8058 4.8887 4.8887 5.2522 5.2522 5.5822 5.5822 5.7597 5.7597 6.0706 6.0706 6.3091 6.3091 6.4561 6.4561 7.1524 7.1524 8.7213 8.7213 9.2842 9.2842 9.7590 9.7590 9.9525 9.9525 10.4495 10.4495 11.8200 11.8200 12.1873 12.1873 12.5413 12.5413 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 1.0000 1.0000 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 = 0.2500 0.3750-0.2626 ( 3190 PWs) bands (ev): 4.6109 4.6109 4.7575 4.7575 4.8212 4.8212 4.9124 4.9124 5.3234 5.3234 5.6440 5.6440 5.7775 5.7775 6.0870 6.0870 6.2743 6.2743 6.4353 6.4353 7.2142 7.2142 8.3629 8.3629 9.3067 9.3067 9.4145 9.4145 9.8844 9.8844 10.4561 10.4561 11.8330 11.8330 12.3535 12.3535 12.3844 12.3844 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 1.0000 1.0000 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 = 0.2500-0.5000 0.0000 ( 3210 PWs) bands (ev): 4.5920 4.5920 4.6289 4.6289 4.7420 4.7420 4.8149 4.8149 5.2830 5.2830 5.5245 5.5245 6.0363 6.0363 6.0954 6.0954 6.1994 6.1994 6.4146 6.4146 8.1410 8.1410 8.1561 8.1561 9.6995 9.6995 9.7422 9.7422 10.1974 10.1974 10.2110 10.2110 11.9971 11.9971 12.0039 12.0039 12.5969 12.5971 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 1.0000 1.0000 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 = 0.2500-0.5000 0.1313 ( 3194 PWs) bands (ev): 4.6209 4.6209 4.6532 4.6532 4.7539 4.7539 4.8291 4.8291 5.3526 5.3526 5.6047 5.6047 6.0369 6.0369 6.0869 6.0869 6.1939 6.1939 6.4071 6.4071 8.1840 8.1840 8.2049 8.2049 9.3579 9.3579 9.3915 9.3915 10.0622 10.0622 10.0750 10.0750 12.1019 12.1019 12.1332 12.1332 12.6390 12.6393 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 1.0000 1.0000 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 = 0.2500-0.5000-0.2626 ( 3192 PWs) bands (ev): 4.6494 4.6494 4.6759 4.6759 4.7646 4.7646 4.8426 4.8426 5.4316 5.4316 5.7006 5.7006 6.0397 6.0397 6.0806 6.0806 6.1774 6.1774 6.3945 6.3945 8.3202 8.3202 8.3560 8.3560 8.8765 8.8765 8.9083 8.9083 10.0281 10.0281 10.0441 10.0441 12.0503 12.0503 12.0855 12.0855 12.7898 12.7898 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 1.0000 1.0000 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 = 0.3750 0.3750-0.0000 ( 3192 PWs) bands (ev): 4.4744 4.4744 4.6666 4.6666 4.9196 4.9196 4.9282 4.9282 5.2642 5.2642 5.5433 5.5433 5.9218 5.9218 6.0133 6.0133 6.2611 6.2611 6.5119 6.5119 7.6294 7.6294 8.7735 8.7735 9.3614 9.3614 9.5448 9.5448 10.3796 10.3796 10.9453 10.9453 11.7424 11.7424 12.5077 12.5077 13.0262 13.0266 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1313 ( 3188 PWs) bands (ev): 4.5258 4.5258 4.7014 4.7014 4.9201 4.9201 4.9618 4.9618 5.3106 5.3106 5.5669 5.5669 5.9362 5.9362 6.0182 6.0182 6.2464 6.2464 6.5105 6.5105 7.6954 7.6954 8.6487 8.6487 9.2508 9.2508 9.5001 9.5001 9.9467 9.9467 10.5432 10.5432 12.3870 12.3870 12.6996 12.6996 12.7662 12.7662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.2626 ( 3182 PWs) bands (ev): 4.5769 4.5769 4.7307 4.7307 4.9188 4.9188 5.0044 5.0044 5.3629 5.3629 5.5968 5.5968 5.9515 5.9515 6.0262 6.0262 6.2217 6.2217 6.5078 6.5078 7.8956 7.8956 8.3370 8.3370 8.9216 8.9216 9.7957 9.7957 9.8874 9.8874 9.9549 9.9549 12.4264 12.4264 12.4811 12.4811 12.8288 12.8288 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 1.0000 1.0000 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 = 0.3750-0.5000 0.0000 ( 3192 PWs) bands (ev): 4.5142 4.5142 4.5493 4.5493 4.9129 4.9129 4.9444 4.9444 5.3593 5.3593 5.5253 5.5253 6.0283 6.0283 6.0474 6.0474 6.3049 6.3049 6.4020 6.4020 8.3020 8.3020 8.3156 8.3156 9.2864 9.2864 9.3207 9.3207 10.7700 10.7700 10.7759 10.7759 12.4000 12.4000 12.4072 12.4072 13.1112 13.1112 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1313 ( 3198 PWs) bands (ev): 4.5646 4.5646 4.5981 4.5981 4.9130 4.9130 4.9559 4.9559 5.3874 5.3874 5.5724 5.5724 6.0299 6.0299 6.0555 6.0555 6.3033 6.3033 6.3993 6.3993 8.3440 8.3440 8.3601 8.3601 9.2035 9.2035 9.2322 9.2322 10.2545 10.2545 10.2615 10.2615 12.7148 12.7148 12.7356 12.7356 13.0455 13.0456 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 1.0000 1.0000 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 = 0.3750-0.5000-0.2626 ( 3184 PWs) bands (ev): 4.6147 4.6147 4.6438 4.6438 4.9134 4.9134 4.9716 4.9716 5.4204 5.4204 5.6301 5.6301 6.0260 6.0260 6.0645 6.0645 6.3022 6.3022 6.3949 6.3949 8.4038 8.4038 8.4226 8.4226 9.0993 9.0993 9.1164 9.1164 9.8786 9.8786 9.8932 9.8932 12.5009 12.5009 12.5086 12.5086 13.4564 13.4586 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 1.0000 1.0000 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 =-0.5000-0.5000 0.0000 ( 3180 PWs) bands (ev): 4.4920 4.4920 4.4920 4.4920 4.9265 4.9265 4.9265 4.9265 5.5691 5.5691 5.5691 5.5691 5.9375 5.9375 5.9375 5.9375 6.4333 6.4333 6.4333 6.4333 8.5445 8.5445 8.5445 8.5445 8.8842 8.8842 8.8842 8.8842 11.2019 11.2019 11.2019 11.2019 12.6739 12.6739 12.6739 12.6739 13.2173 13.2173 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 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 0.0000 0.0000 k =-0.5000-0.5000 0.1313 ( 3188 PWs) bands (ev): 4.5571 4.5571 4.5571 4.5571 4.9239 4.9239 4.9239 4.9239 5.5812 5.5812 5.5812 5.5812 5.9551 5.9551 5.9551 5.9551 6.4313 6.4313 6.4313 6.4313 8.4399 8.4399 8.4399 8.4399 9.0456 9.0456 9.0456 9.0456 10.5126 10.5126 10.5126 10.5126 12.7481 12.7481 12.7481 12.7481 13.5202 13.5202 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.2626 ( 3184 PWs) bands (ev): 4.6250 4.6250 4.6250 4.6250 4.9216 4.9216 4.9216 4.9216 5.5931 5.5931 5.5931 5.5931 5.9763 5.9763 5.9763 5.9763 6.4285 6.4285 6.4285 6.4285 8.3256 8.3256 8.3256 8.3256 9.3861 9.3861 9.3861 9.3861 9.8505 9.8505 9.8505 9.8505 12.4199 12.4199 12.4199 12.4199 14.3079 14.3079 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 1.0000 1.0000 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 the Fermi energy is 10.6422 ev ! total energy = -188.23770765 Ry Harris-Foulkes estimate = -188.23770765 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.34668984 Ry hartree contribution = 59.35373597 Ry xc contribution = -57.54288192 Ry ewald contribution = -127.70180215 Ry smearing contrib. (-TS) = -0.00006970 Ry convergence has been achieved in 12 iterations Writing output data file ZrAg.save init_run : 1.33s CPU 1.42s WALL ( 1 calls) electrons : 35.96s CPU 36.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.19s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.22s CPU 31.95s WALL ( 13 calls) sum_band : 4.38s CPU 4.47s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.02s WALL ( 13 calls) newd : 0.33s CPU 0.36s WALL ( 13 calls) mix_rho : 0.01s CPU 0.01s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1215 calls) cegterg : 29.83s CPU 30.37s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.17s WALL ( 585 calls) addusdens : 0.13s CPU 0.13s WALL ( 13 calls) Called by *egterg: h_psi : 17.41s CPU 17.80s WALL ( 2603 calls) s_psi : 0.84s CPU 0.79s WALL ( 2603 calls) g_psi : 0.04s CPU 0.05s WALL ( 1973 calls) cdiaghg : 10.01s CPU 10.24s WALL ( 2513 calls) cegterg:over : 0.85s CPU 0.86s WALL ( 1973 calls) cegterg:upda : 0.68s CPU 0.69s WALL ( 1973 calls) cegterg:last : 0.26s CPU 0.27s WALL ( 595 calls) cdiaghg:chol : 0.43s CPU 0.56s WALL ( 2513 calls) cdiaghg:inve : 0.31s CPU 0.27s WALL ( 2513 calls) cdiaghg:para : 0.62s CPU 0.59s WALL ( 5026 calls) Called by h_psi: h_psi:vloc : 15.16s CPU 15.48s WALL ( 2603 calls) h_psi:vnl : 2.18s CPU 2.27s WALL ( 2603 calls) add_vuspsi : 1.13s CPU 1.15s WALL ( 2603 calls) General routines calbec : 1.34s CPU 1.43s WALL ( 3188 calls) fft : 0.02s CPU 0.03s WALL ( 249 calls) fftw : 17.06s CPU 17.37s WALL ( 301444 calls) Parallel routines fft_scatter : 7.60s CPU 7.66s WALL ( 301693 calls) PWSCF : 39.66s CPU 41.84s WALL This run was terminated on: 18:26:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=