Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 110 109 29 4340 4269 609 Max 111 110 30 4345 4285 614 Sum 3985 3943 1069 156347 153989 22039 bravais-lattice index = 14 lattice parameter (alat) = 11.7919 a.u. unit-cell volume = 1090.9236 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 416.0000 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)= 11.791890 celldm(2)= 1.000000 celldm(3)= 0.768269 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.768269 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.301627 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Li 3.00 6.94100 Li( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841346 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3841346 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841346 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841346 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3841346 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3841346 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3841346 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841346 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3841346 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3841346 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841346 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3841346 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2169378), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4338757), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6508135), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2169378), wk = 0.0800000 k( 7) = ( 0.0000000 0.2309401 0.4338757), wk = 0.0800000 k( 8) = ( 0.0000000 0.2309401 -0.6508135), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2169378), wk = 0.0800000 k( 11) = ( 0.0000000 0.4618802 0.4338757), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.6508135), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2169378), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4338757), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6508135), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2169378), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4338757), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6508135), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0800000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0800000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 156347 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 153989 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.53 Mb ( 1070, 94) NL pseudopotentials 1.89 Mb ( 535, 232) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4345) G-vector shells 0.01 Mb ( 1852) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.14 Mb ( 1070, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.67 Mb ( 232, 2, 94) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 77.99030, renormalised to 78.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 70.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 5.0 total cpu time spent up to now is 39.3 secs total energy = -627.73472642 Ry Harris-Foulkes estimate = -627.91404620 Ry estimated scf accuracy < 0.25178159 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 3.5 total cpu time spent up to now is 54.5 secs total energy = -627.78949581 Ry Harris-Foulkes estimate = -627.88905228 Ry estimated scf accuracy < 0.18125143 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.1 total cpu time spent up to now is 68.1 secs total energy = -627.83770987 Ry Harris-Foulkes estimate = -627.84486753 Ry estimated scf accuracy < 0.01501147 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 3.0 total cpu time spent up to now is 82.1 secs total energy = -627.84094735 Ry Harris-Foulkes estimate = -627.84125328 Ry estimated scf accuracy < 0.00068678 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 4.7 total cpu time spent up to now is 102.7 secs total energy = -627.84141791 Ry Harris-Foulkes estimate = -627.84159625 Ry estimated scf accuracy < 0.00031690 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-07, avg # of iterations = 2.0 total cpu time spent up to now is 115.1 secs total energy = -627.84147112 Ry Harris-Foulkes estimate = -627.84147506 Ry estimated scf accuracy < 0.00000682 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-09, avg # of iterations = 4.8 total cpu time spent up to now is 136.1 secs total energy = -627.84149006 Ry Harris-Foulkes estimate = -627.84149908 Ry estimated scf accuracy < 0.00001606 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 150.7 secs total energy = -627.84149241 Ry Harris-Foulkes estimate = -627.84149242 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.8 total cpu time spent up to now is 169.9 secs total energy = -627.84149261 Ry Harris-Foulkes estimate = -627.84149271 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 2.8 total cpu time spent up to now is 183.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19151 PWs) bands (ev): -35.7090 -35.7090 -35.7088 -35.7088 1.7658 1.7658 2.3419 2.3419 2.3907 2.3907 2.4195 2.4195 2.4228 2.4228 2.4598 2.4598 2.5007 2.5007 2.5124 2.5124 2.6585 2.6585 2.6685 2.6685 2.6784 2.6784 2.6873 2.6873 2.7259 2.7259 4.0656 4.0656 4.0874 4.0874 4.2235 4.2235 4.3067 4.3067 4.3752 4.3752 4.5726 4.5726 4.6663 4.6663 4.6690 4.6690 4.7086 4.7086 4.7467 4.7467 4.7547 4.7547 4.7723 4.7723 4.8380 4.8380 5.2896 5.2896 5.3663 5.3663 5.3942 5.3942 5.5538 5.5538 5.6043 5.6043 8.2290 8.2290 8.4209 8.4209 8.5542 8.5542 8.6346 8.6346 9.0225 9.0225 9.0843 9.0843 9.6713 9.6713 12.6773 12.6773 14.3872 14.3872 15.0687 15.0687 15.1221 15.1221 15.2918 15.2918 15.2984 15.2984 15.6436 15.6436 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2169 ( 19235 PWs) bands (ev): -35.7090 -35.7090 -35.7088 -35.7088 1.9026 1.9026 2.3301 2.3301 2.3962 2.3962 2.4361 2.4361 2.4414 2.4414 2.4581 2.4581 2.5004 2.5004 2.5064 2.5064 2.6608 2.6608 2.6623 2.6623 2.6979 2.6979 2.7101 2.7101 2.7617 2.7617 4.0247 4.0247 4.1212 4.1212 4.1336 4.1336 4.3940 4.3940 4.4019 4.4019 4.4380 4.4380 4.6524 4.6524 4.6927 4.6927 4.7408 4.7408 4.7719 4.7719 4.7996 4.7996 4.8120 4.8120 4.9359 4.9359 5.1723 5.1723 5.2862 5.2862 5.5413 5.5413 5.5649 5.5649 5.6107 5.6107 7.5090 7.5090 8.3425 8.3425 8.5101 8.5101 8.7654 8.7654 8.9307 8.9307 9.1917 9.1917 10.4333 10.4333 12.7067 12.7067 12.7824 12.7824 13.5472 13.5472 13.8337 13.8337 14.2266 14.2266 15.7059 15.7059 16.7594 16.7594 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4339 ( 19223 PWs) bands (ev): -35.7090 -35.7090 -35.7089 -35.7089 2.1272 2.1272 2.2947 2.2947 2.4082 2.4082 2.4318 2.4318 2.4397 2.4397 2.5409 2.5409 2.5598 2.5598 2.5919 2.5919 2.6412 2.6412 2.6481 2.6481 2.6769 2.6769 2.7058 2.7058 2.9910 2.9910 3.9803 3.9803 4.0918 4.0918 4.1994 4.1994 4.2431 4.2431 4.3197 4.3197 4.5639 4.5639 4.6564 4.6564 4.7580 4.7580 4.8147 4.8147 4.8164 4.8164 4.8561 4.8561 4.8698 4.8698 5.0396 5.0396 5.1271 5.1271 5.1516 5.1516 5.5541 5.5541 5.5792 5.5792 5.6804 5.6804 5.8986 5.8986 8.7400 8.7400 8.8305 8.8305 9.4046 9.4046 9.5183 9.5183 9.6848 9.6848 10.3945 10.3945 10.9250 10.9250 11.0193 11.0193 12.1306 12.1306 12.5026 12.5026 14.5495 14.5495 15.2032 15.2032 17.4694 17.4694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.3893 0.3893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6508 ( 19230 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.2368 2.2368 2.2368 2.2368 2.4568 2.4568 2.4568 2.4568 2.4992 2.4992 2.4992 2.4992 2.5891 2.5891 2.5891 2.5891 2.6055 2.6055 2.6055 2.6055 2.6731 2.6731 2.6731 2.6731 3.7024 3.7024 3.7024 3.7024 4.1314 4.1314 4.1314 4.1314 4.3495 4.3495 4.3495 4.3495 4.3913 4.3913 4.3913 4.3913 4.8325 4.8325 4.8325 4.8325 4.9485 4.9485 4.9485 4.9485 5.0147 5.0147 5.0147 5.0147 5.0264 5.0264 5.0264 5.0264 5.4714 5.4714 5.4714 5.4714 5.5821 5.5821 5.5821 5.5821 9.5049 9.5049 9.5049 9.5049 9.5408 9.5408 9.5408 9.5408 10.0214 10.0214 10.0214 10.0214 10.6753 10.6753 10.6753 10.6753 10.9507 10.9507 10.9507 10.9507 14.8714 14.8714 14.8714 14.8714 19.7223 19.7223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9900 0.9900 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 19219 PWs) bands (ev): -35.7090 -35.7090 -35.7088 -35.7088 1.9600 1.9600 2.3825 2.3825 2.4395 2.4395 2.4602 2.4602 2.4702 2.4702 2.5023 2.5023 2.5413 2.5413 2.5603 2.5603 2.6107 2.6107 2.6863 2.6863 2.7138 2.7138 2.7338 2.7338 2.7373 2.7373 3.9748 3.9748 4.0602 4.0602 4.2182 4.2182 4.3310 4.3310 4.4106 4.4106 4.5162 4.5162 4.5447 4.5447 4.5815 4.5815 4.6489 4.6489 4.7258 4.7258 4.7404 4.7404 4.8548 4.8548 4.9202 4.9202 5.1256 5.1256 5.2725 5.2725 5.3989 5.3989 5.4603 5.4603 5.5681 5.5681 6.5550 6.5550 7.6667 7.6667 7.8268 7.8268 9.6932 9.6932 9.9897 9.9897 10.1615 10.1615 11.0909 11.0909 12.8770 12.8770 13.8538 13.8538 14.3182 14.3182 14.3827 14.3827 15.0182 15.0182 15.6943 15.6943 15.8459 15.8459 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2169 ( 19256 PWs) bands (ev): -35.7090 -35.7090 -35.7089 -35.7089 2.0830 2.0830 2.3765 2.3765 2.4267 2.4267 2.4617 2.4617 2.4887 2.4887 2.5034 2.5034 2.5328 2.5328 2.5639 2.5639 2.6519 2.6519 2.6861 2.6861 2.7165 2.7165 2.7367 2.7367 2.8074 2.8074 3.9949 3.9949 4.0918 4.0918 4.1558 4.1558 4.3257 4.3257 4.3727 4.3727 4.4604 4.4604 4.5801 4.5801 4.6421 4.6421 4.6633 4.6633 4.7411 4.7411 4.8068 4.8068 4.8748 4.8748 4.9261 4.9261 5.0723 5.0723 5.2350 5.2350 5.4478 5.4478 5.4609 5.4609 5.5488 5.5488 6.6618 6.6618 7.5997 7.5997 7.7998 7.7998 8.6493 8.6493 9.9639 9.9639 10.8069 10.8069 11.4863 11.4863 12.0465 12.0465 12.3638 12.3638 13.6663 13.6663 14.5095 14.5095 14.9693 14.9693 16.0355 16.0355 16.4440 16.4441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4339 ( 19244 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.2599 2.2599 2.3631 2.3631 2.4129 2.4129 2.4628 2.4628 2.5014 2.5014 2.5571 2.5571 2.5937 2.5937 2.6222 2.6222 2.6463 2.6463 2.6775 2.6775 2.7074 2.7074 2.7195 2.7195 3.1189 3.1189 3.9836 3.9836 4.0997 4.0997 4.1434 4.1434 4.2365 4.2365 4.3013 4.3013 4.5463 4.5463 4.6163 4.6163 4.6748 4.6748 4.7118 4.7118 4.8021 4.8021 4.8416 4.8416 4.9184 4.9184 4.9743 4.9743 5.0711 5.0711 5.1178 5.1178 5.3955 5.3955 5.4784 5.4784 5.5621 5.5621 6.2350 6.2350 7.1584 7.1584 8.2261 8.2261 8.7731 8.7731 9.9681 9.9681 10.4578 10.4578 10.6543 10.6543 10.8383 10.8383 12.2794 12.2794 12.9438 12.9438 13.3403 13.3403 15.0981 15.0981 15.7884 15.7884 17.4793 17.4794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2309-0.6508 ( 19244 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.3339 2.3339 2.3339 2.3339 2.4692 2.4692 2.4692 2.4692 2.5342 2.5342 2.5342 2.5342 2.5988 2.5988 2.5988 2.5988 2.6451 2.6451 2.6451 2.6451 2.7138 2.7138 2.7138 2.7138 3.7472 3.7472 3.7472 3.7472 4.1207 4.1207 4.1207 4.1207 4.3252 4.3252 4.3252 4.3252 4.4177 4.4177 4.4177 4.4177 4.7170 4.7170 4.7170 4.7170 4.8528 4.8528 4.8528 4.8528 4.9637 4.9637 4.9637 4.9637 5.1961 5.1961 5.1961 5.1961 5.3891 5.3891 5.3891 5.3891 5.5192 5.5192 5.5192 5.5192 8.0464 8.0464 8.0464 8.0464 9.0949 9.0949 9.0949 9.0949 10.1257 10.1257 10.1257 10.1257 11.7821 11.7821 11.7821 11.7821 12.5075 12.5075 12.5075 12.5075 15.3746 15.3746 15.3746 15.3746 18.6317 18.6318 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 19281 PWs) bands (ev): -35.7090 -35.7090 -35.7089 -35.7089 2.2635 2.2635 2.4686 2.4686 2.4730 2.4730 2.5294 2.5294 2.5583 2.5583 2.5866 2.5866 2.6048 2.6048 2.6328 2.6328 2.6873 2.6873 2.7377 2.7377 2.7714 2.7714 2.7871 2.7871 2.8849 2.8849 3.7947 3.7947 4.0145 4.0145 4.1124 4.1124 4.2882 4.2882 4.3613 4.3613 4.4679 4.4679 4.5039 4.5039 4.5342 4.5342 4.5759 4.5759 4.6658 4.6658 4.7298 4.7298 4.8317 4.8317 4.9140 4.9140 5.0424 5.0424 5.0572 5.0572 5.1850 5.1850 5.3209 5.3209 5.4102 5.4102 5.5156 5.5156 7.2739 7.2739 7.3537 7.3537 10.9623 10.9623 11.0455 11.0455 11.2441 11.2441 12.5162 12.5162 12.7286 12.7286 13.1169 13.1169 13.6490 13.6490 14.5421 14.5421 14.9730 14.9730 15.0457 15.0457 15.6914 15.6914 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9768 0.9768 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2169 ( 19262 PWs) bands (ev): -35.7090 -35.7090 -35.7089 -35.7089 2.3346 2.3346 2.4100 2.4100 2.4940 2.4940 2.5429 2.5429 2.5681 2.5681 2.5921 2.5921 2.6107 2.6107 2.6430 2.6430 2.6790 2.6790 2.7448 2.7448 2.7599 2.7599 2.7877 2.7877 3.0470 3.0470 3.9088 3.9088 4.0488 4.0488 4.1393 4.1393 4.2830 4.2830 4.3387 4.3387 4.3689 4.3689 4.5003 4.5003 4.5624 4.5624 4.6092 4.6092 4.7066 4.7066 4.7388 4.7388 4.8102 4.8102 4.9353 4.9353 5.0251 5.0251 5.0811 5.0811 5.1853 5.1853 5.3132 5.3132 5.4007 5.4007 5.4703 5.4703 7.4119 7.4119 7.4948 7.4948 8.9594 8.9594 10.7301 10.7301 11.2310 11.2310 12.1687 12.1687 12.5577 12.5577 13.5573 13.5573 14.0838 14.0838 14.4130 14.4130 15.0737 15.0737 15.5647 15.5647 16.0717 16.0717 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4339 ( 19245 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.3841 2.3841 2.4471 2.4471 2.4979 2.4979 2.5301 2.5301 2.5729 2.5729 2.5910 2.5910 2.6255 2.6255 2.6781 2.6781 2.7121 2.7121 2.7362 2.7362 2.7694 2.7694 2.7944 2.7944 3.4637 3.4637 3.9981 3.9981 4.0835 4.0835 4.1767 4.1767 4.2245 4.2245 4.2748 4.2748 4.3973 4.3973 4.5247 4.5247 4.5721 4.5721 4.6565 4.6565 4.7304 4.7304 4.7470 4.7470 4.7667 4.7667 4.9306 4.9306 5.0383 5.0383 5.1007 5.1007 5.1565 5.1565 5.3408 5.3408 5.4739 5.4739 5.7382 5.7382 6.8918 6.8918 7.7473 7.7473 7.8981 7.8981 9.5900 9.5900 10.1092 10.1092 11.2903 11.2903 12.4845 12.4845 14.1279 14.1279 14.6840 14.6840 14.9494 14.9494 15.3639 15.3639 16.1203 16.1203 16.4013 16.4013 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6508 ( 19240 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.4561 2.4561 2.4561 2.4561 2.5030 2.5030 2.5030 2.5030 2.5830 2.5830 2.5830 2.5830 2.6160 2.6160 2.6160 2.6160 2.7524 2.7524 2.7524 2.7524 2.7977 2.7977 2.7977 2.7977 3.8942 3.8942 3.8942 3.8942 4.1284 4.1284 4.1284 4.1284 4.2951 4.2951 4.2951 4.2951 4.4307 4.4307 4.4307 4.4307 4.5494 4.5494 4.5494 4.5494 4.7251 4.7251 4.7251 4.7251 4.8240 4.8240 4.8240 4.8240 5.1303 5.1303 5.1303 5.1303 5.3527 5.3527 5.3527 5.3527 5.7299 5.7299 5.7299 5.7299 6.7110 6.7110 6.7110 6.7110 8.7596 8.7596 8.7596 8.7596 10.1268 10.1268 10.1268 10.1268 13.5439 13.5439 13.5439 13.5439 14.6559 14.6559 14.6559 14.6559 16.3419 16.3419 16.3419 16.3420 16.7297 16.7297 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 19301 PWs) bands (ev): -35.7090 -35.7090 -35.7089 -35.7089 2.2498 2.2498 2.4416 2.4416 2.4764 2.4764 2.5201 2.5201 2.5388 2.5388 2.5623 2.5623 2.5817 2.5817 2.6074 2.6074 2.6411 2.6411 2.7444 2.7444 2.7475 2.7475 2.7630 2.7630 2.8188 2.8188 3.8429 3.8429 4.0243 4.0243 4.1308 4.1308 4.3151 4.3151 4.4009 4.4009 4.4779 4.4779 4.5068 4.5068 4.5266 4.5266 4.6170 4.6170 4.6545 4.6545 4.7427 4.7427 4.8422 4.8422 4.9571 4.9571 5.0132 5.0132 5.1741 5.1741 5.2556 5.2556 5.3653 5.3653 5.5145 5.5145 5.8629 5.8629 6.1710 6.1710 8.9549 8.9549 9.4647 9.4647 10.7509 10.7509 11.2586 11.2586 12.8431 12.8431 13.0014 13.0014 13.1314 13.1314 13.7094 13.7094 14.0227 14.0227 14.5214 14.5214 15.0676 15.0676 16.1983 16.1984 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2169 ( 19268 PWs) bands (ev): -35.7090 -35.7090 -35.7089 -35.7089 2.3376 2.3376 2.4353 2.4353 2.4625 2.4625 2.4908 2.4908 2.5440 2.5440 2.5832 2.5832 2.5936 2.5936 2.6377 2.6377 2.6495 2.6495 2.7144 2.7144 2.7516 2.7516 2.7713 2.7713 2.9555 2.9555 3.9276 3.9276 4.0591 4.0591 4.1414 4.1414 4.2862 4.2862 4.3512 4.3512 4.3928 4.3928 4.4975 4.4975 4.5887 4.5887 4.6327 4.6327 4.7071 4.7071 4.7796 4.7796 4.8421 4.8421 4.9517 4.9517 5.0002 5.0002 5.1170 5.1170 5.2919 5.2919 5.3715 5.3715 5.4395 5.4395 5.9476 5.9476 6.3479 6.3479 8.4033 8.4033 9.5317 9.5317 9.6393 9.6393 11.3487 11.3487 11.6183 11.6183 12.9768 12.9768 13.0518 13.0518 14.1513 14.1513 14.7379 14.7379 14.9862 14.9862 15.6841 15.6841 16.0423 16.0423 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4339 ( 19245 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.4094 2.4094 2.4441 2.4441 2.4595 2.4595 2.5062 2.5062 2.5559 2.5559 2.6024 2.6024 2.6376 2.6376 2.6509 2.6509 2.6737 2.6737 2.7163 2.7163 2.7458 2.7458 2.7739 2.7739 3.3523 3.3523 3.9848 3.9848 4.0911 4.0911 4.1418 4.1418 4.2115 4.2115 4.2888 4.2888 4.4549 4.4549 4.5161 4.5161 4.5907 4.5907 4.6564 4.6564 4.7419 4.7419 4.7857 4.7857 4.8699 4.8699 4.9574 4.9574 5.0261 5.0261 5.0854 5.0854 5.2223 5.2223 5.3556 5.3556 5.4551 5.4551 6.3520 6.3520 6.6073 6.6073 7.1204 7.1204 8.7558 8.7558 9.3188 9.3188 10.6101 10.6101 10.8349 10.8349 12.6565 12.6565 13.1160 13.1160 14.1830 14.1830 14.5483 14.5483 15.3175 15.3175 16.1876 16.1876 16.7762 16.7762 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6508 ( 19248 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.4448 2.4448 2.4623 2.4623 2.4897 2.4897 2.4938 2.4938 2.5756 2.5756 2.5758 2.5758 2.6280 2.6280 2.6345 2.6345 2.6770 2.6770 2.6991 2.6992 2.7755 2.7755 2.7962 2.7962 3.7978 3.7978 3.8759 3.8759 4.1174 4.1174 4.1241 4.1241 4.2980 4.2980 4.2985 4.2985 4.4085 4.4085 4.4475 4.4475 4.5542 4.5542 4.6203 4.6203 4.6998 4.6998 4.7944 4.7944 4.8485 4.8485 4.9559 4.9559 5.1253 5.1253 5.1766 5.1766 5.3330 5.3330 5.3491 5.3491 5.6252 5.6252 5.6555 5.6555 7.2100 7.2100 7.2402 7.2402 8.1489 8.1489 8.1568 8.1568 10.9893 10.9893 11.1845 11.1845 12.1070 12.1070 12.3371 12.3371 14.4771 14.4771 14.5123 14.5123 16.1482 16.1482 16.2175 16.2175 16.4937 16.4938 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 19285 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.3939 2.3939 2.4816 2.4816 2.5159 2.5159 2.5483 2.5483 2.5788 2.5788 2.6101 2.6101 2.6265 2.6265 2.6483 2.6483 2.6937 2.6937 2.7317 2.7317 2.7632 2.7632 2.7791 2.7791 3.0712 3.0712 3.7193 3.7193 3.8961 3.8961 4.0739 4.0739 4.2090 4.2090 4.3395 4.3395 4.4963 4.4963 4.5303 4.5303 4.5706 4.5706 4.5807 4.5807 4.6570 4.6570 4.7029 4.7029 4.8853 4.8853 4.9282 4.9282 4.9914 4.9914 5.0629 5.0629 5.1781 5.1781 5.2260 5.2260 5.3146 5.3146 5.4944 5.4944 5.9099 5.9099 8.8893 8.8893 10.4353 10.4353 11.5328 11.5328 11.6243 11.6243 11.9168 11.9168 12.4771 12.4771 13.3651 13.3651 13.6724 13.6724 14.2909 14.2909 14.8639 14.8639 15.6566 15.6566 16.4635 16.4641 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2169 ( 19266 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.4405 2.4405 2.4569 2.4569 2.5178 2.5178 2.5453 2.5453 2.5819 2.5819 2.6220 2.6220 2.6347 2.6347 2.6546 2.6546 2.6963 2.6963 2.7417 2.7417 2.7636 2.7636 2.7971 2.7971 3.1968 3.1968 3.8521 3.8521 3.9399 3.9399 4.1263 4.1263 4.2338 4.2338 4.3072 4.3072 4.4078 4.4078 4.4981 4.4981 4.5449 4.5449 4.6170 4.6170 4.6608 4.6608 4.7443 4.7443 4.8720 4.8720 4.9311 4.9311 5.0275 5.0275 5.0944 5.0944 5.1351 5.1351 5.2260 5.2260 5.3567 5.3567 5.4104 5.4104 6.0781 6.0781 8.8465 8.8465 9.2148 9.2148 10.2737 10.2737 10.9614 10.9614 12.2245 12.2245 12.5593 12.5593 13.9837 13.9837 14.2846 14.2846 15.0426 15.0426 15.7874 15.7874 15.9895 15.9895 16.2068 16.2068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9783 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4339 ( 19269 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.4254 2.4254 2.5014 2.5014 2.5178 2.5178 2.5536 2.5536 2.5851 2.5851 2.6350 2.6350 2.6510 2.6510 2.6876 2.6876 2.7290 2.7290 2.7372 2.7372 2.7875 2.7875 2.8111 2.8111 3.5672 3.5672 3.9564 3.9564 4.0683 4.0683 4.1397 4.1397 4.2062 4.2062 4.2923 4.2923 4.3812 4.3812 4.4734 4.4734 4.4859 4.4859 4.6347 4.6347 4.6773 4.6773 4.7505 4.7505 4.8520 4.8520 4.9430 4.9430 5.0063 5.0063 5.1010 5.1010 5.1592 5.1592 5.3400 5.3400 5.4194 5.4194 5.6721 5.6721 6.5572 6.5572 7.3234 7.3234 8.1046 8.1046 9.0409 9.0409 10.6457 10.6457 12.2058 12.2058 12.9444 12.9444 13.2927 13.2927 14.7225 14.7225 15.6253 15.6253 15.7752 15.7752 16.1605 16.1605 16.6180 16.6180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.6508 ( 19266 PWs) bands (ev): -35.7089 -35.7089 -35.7089 -35.7089 2.4644 2.4644 2.4983 2.4983 2.5326 2.5326 2.5469 2.5469 2.5777 2.5777 2.6299 2.6299 2.6484 2.6484 2.6543 2.6543 2.7512 2.7512 2.7597 2.7597 2.8043 2.8043 2.8359 2.8359 3.8373 3.8373 3.9622 3.9622 4.1361 4.1361 4.1641 4.1641 4.2412 4.2412 4.2924 4.2924 4.2990 4.2990 4.4110 4.4110 4.5675 4.5675 4.5747 4.5747 4.6132 4.6132 4.7132 4.7132 4.8202 4.8202 4.8874 4.8874 5.0624 5.0624 5.0700 5.0700 5.3167 5.3167 5.3183 5.3183 5.9758 5.9758 5.9935 5.9935 6.5429 6.5429 6.6088 6.6088 7.7614 7.7614 7.7933 7.7933 11.3600 11.3600 11.4877 11.4877 13.4037 13.4037 13.4500 13.4500 14.1960 14.1960 14.6127 14.6127 16.3291 16.3291 16.3429 16.3429 17.4955 17.4958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0132 ev ! total energy = -627.84149265 Ry Harris-Foulkes estimate = -627.84149265 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.83166606 Ry hartree contribution = 104.58702136 Ry xc contribution = -199.24955233 Ry ewald contribution = -459.34719193 Ry smearing contrib. (-TS) = -0.00010370 Ry convergence has been achieved in 10 iterations Writing output data file LiHg3.save init_run : 5.01s CPU 5.16s WALL ( 1 calls) electrons : 174.77s CPU 176.59s WALL ( 1 calls) Called by init_run: wfcinit : 4.63s CPU 4.71s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 155.25s CPU 156.15s WALL ( 11 calls) sum_band : 18.12s CPU 18.64s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 1.24s CPU 1.65s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.59s WALL ( 460 calls) cegterg : 144.94s CPU 145.77s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.59s WALL ( 220 calls) addusdens : 0.65s CPU 1.07s WALL ( 11 calls) Called by *egterg: h_psi : 99.91s CPU 100.47s WALL ( 1031 calls) s_psi : 7.15s CPU 7.14s WALL ( 1031 calls) g_psi : 0.29s CPU 0.32s WALL ( 791 calls) cdiaghg : 16.54s CPU 16.72s WALL ( 991 calls) cegterg:over : 8.53s CPU 8.69s WALL ( 791 calls) cegterg:upda : 7.52s CPU 7.53s WALL ( 791 calls) cegterg:last : 3.84s CPU 3.87s WALL ( 270 calls) cdiaghg:chol : 1.07s CPU 1.02s WALL ( 991 calls) cdiaghg:inve : 0.67s CPU 0.73s WALL ( 991 calls) cdiaghg:para : 1.32s CPU 1.32s WALL ( 1982 calls) Called by h_psi: h_psi:vloc : 85.38s CPU 85.99s WALL ( 1031 calls) h_psi:vnl : 13.76s CPU 13.77s WALL ( 1031 calls) add_vuspsi : 7.06s CPU 7.02s WALL ( 1031 calls) General routines calbec : 8.60s CPU 8.64s WALL ( 1251 calls) fft : 0.20s CPU 0.21s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 91.02s CPU 91.62s WALL ( 320240 calls) interpolate : 0.09s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 25.83s CPU 25.96s WALL ( 320663 calls) PWSCF : 3m 5.76s CPU 3m 9.56s WALL This run was terminated on: 19: 0:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=