Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39:19 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 67 29 8 1983 575 92 Max 68 30 9 1986 594 95 Sum 2431 1069 313 71413 21125 3387 bravais-lattice index = 14 lattice parameter (alat) = 9.2351 a.u. unit-cell volume = 498.7063 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 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)= 9.235091 celldm(2)= 1.000000 celldm(3)= 0.731123 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 0.731123 ) 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 1.367758 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Hg 12.00 200.59000 Hg( 1.00) Ca 10.00 40.07800 Ca( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1953940), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3907881), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5861821), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1953940), wk = 0.0476190 k( 7) = ( 0.0000000 0.1924501 0.3907881), wk = 0.0476190 k( 8) = ( 0.0000000 0.1924501 0.5861821), wk = 0.0476190 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1953940), wk = 0.0476190 k( 11) = ( 0.0000000 0.3849002 0.3907881), wk = 0.0476190 k( 12) = ( 0.0000000 0.3849002 0.5861821), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1953940), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3907881), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5861821), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1953940), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3907881), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5861821), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1953940), wk = 0.0952381 k( 23) = ( 0.1666667 0.4811252 0.3907881), wk = 0.0952381 k( 24) = ( 0.1666667 0.4811252 0.5861821), wk = 0.0952381 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1953940), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3907881), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5861821), wk = 0.0158730 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0476190 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0476190 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0476190 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0476190 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0476190 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0476190 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0238095 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0476190 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0476190 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0476190 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0952381 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0952381 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0952381 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 Dense grid: 71413 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 21125 G-vectors FFT dimensions: ( 40, 40, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 160, 42) NL pseudopotentials 0.12 Mb ( 80, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1985) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 160, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 33.99499, renormalised to 34.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 43.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 6.7 total cpu time spent up to now is 8.5 secs total energy = -274.45796113 Ry Harris-Foulkes estimate = -274.55914502 Ry estimated scf accuracy < 0.13420110 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 4.6 total cpu time spent up to now is 11.1 secs total energy = -274.50642889 Ry Harris-Foulkes estimate = -274.55607784 Ry estimated scf accuracy < 0.08708216 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.9 total cpu time spent up to now is 13.1 secs total energy = -274.52195212 Ry Harris-Foulkes estimate = -274.52275068 Ry estimated scf accuracy < 0.00151287 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.45E-06, avg # of iterations = 9.8 total cpu time spent up to now is 16.9 secs total energy = -274.52408497 Ry Harris-Foulkes estimate = -274.52473637 Ry estimated scf accuracy < 0.00152632 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 1.6 total cpu time spent up to now is 18.4 secs total energy = -274.52408695 Ry Harris-Foulkes estimate = -274.52420749 Ry estimated scf accuracy < 0.00026254 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 5.2 total cpu time spent up to now is 21.3 secs total energy = -274.52420762 Ry Harris-Foulkes estimate = -274.52420831 Ry estimated scf accuracy < 0.00000306 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 3.6 total cpu time spent up to now is 23.3 secs total energy = -274.52420785 Ry Harris-Foulkes estimate = -274.52420863 Ry estimated scf accuracy < 0.00000156 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 2.9 total cpu time spent up to now is 25.0 secs total energy = -274.52420805 Ry Harris-Foulkes estimate = -274.52420810 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 4.7 total cpu time spent up to now is 27.8 secs total energy = -274.52420820 Ry Harris-Foulkes estimate = -274.52420824 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 1.1 total cpu time spent up to now is 29.2 secs total energy = -274.52420820 Ry Harris-Foulkes estimate = -274.52420821 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-11, avg # of iterations = 4.2 total cpu time spent up to now is 31.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2655 PWs) bands (ev): -30.6711 -30.6711 -11.9089 -11.9089 -11.5513 -11.5513 -11.5009 -11.5009 2.0539 2.0539 2.4083 2.4083 2.5668 2.5668 2.5987 2.5987 2.7722 2.7722 3.9921 3.9921 4.2671 4.2671 4.3182 4.3182 4.3958 4.3958 4.4178 4.4178 4.8884 4.8884 10.7135 10.7135 11.2713 11.2713 11.4794 11.4794 12.2518 12.2518 14.8473 14.8473 14.8548 14.8649 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 0.9998 0.9998 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 0.1954 ( 2625 PWs) bands (ev): -30.6682 -30.6682 -11.9157 -11.9157 -11.5469 -11.5469 -11.5266 -11.5266 2.1005 2.1005 2.4109 2.4109 2.5506 2.5506 2.5801 2.5801 3.0132 3.0132 4.0037 4.0037 4.1914 4.1914 4.3077 4.3077 4.4283 4.4283 4.5009 4.5009 4.8579 4.8579 11.0198 11.0198 11.6032 11.6032 11.6440 11.6440 12.2751 12.2751 13.7980 13.7981 14.1055 14.1055 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3908 ( 2613 PWs) bands (ev): -30.6617 -30.6617 -11.9377 -11.9377 -11.5770 -11.5770 -11.5374 -11.5374 2.1794 2.1794 2.4178 2.4178 2.4926 2.4926 2.5346 2.5346 3.5835 3.5835 4.0345 4.0345 4.0371 4.0371 4.2930 4.2930 4.6858 4.6858 4.7303 4.7303 4.7904 4.7904 10.5221 10.5221 11.8224 11.8224 12.2205 12.2205 12.4977 12.4977 13.4155 13.4155 13.4728 13.4728 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5862 ( 2600 PWs) bands (ev): -30.6565 -30.6565 -11.9625 -11.9625 -11.6091 -11.6091 -11.5297 -11.5297 2.2294 2.2294 2.4268 2.4268 2.4319 2.4319 2.4922 2.4922 3.8721 3.8721 3.9268 3.9268 4.0581 4.0581 4.2822 4.2822 4.7374 4.7374 4.9553 4.9553 5.6191 5.6191 8.4168 8.4168 12.8691 12.8691 13.0345 13.0345 13.1333 13.1333 13.2708 13.2709 13.7341 13.7341 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2625 PWs) bands (ev): -30.6710 -30.6710 -11.9102 -11.9102 -11.5534 -11.5534 -11.5014 -11.5014 2.1580 2.1580 2.3594 2.3594 2.5342 2.5342 2.5664 2.5664 2.9248 2.9248 3.9604 3.9604 4.3141 4.3141 4.3295 4.3295 4.4169 4.4169 4.5187 4.5187 4.9047 4.9047 9.1985 9.1985 10.8471 10.8471 12.1089 12.1089 13.3007 13.3007 14.2033 14.2033 14.5015 14.5015 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 0.2488 0.2488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1954 ( 2624 PWs) bands (ev): -30.6681 -30.6681 -11.9169 -11.9169 -11.5491 -11.5491 -11.5271 -11.5271 2.1761 2.1761 2.3616 2.3616 2.5230 2.5230 2.5625 2.5625 3.1595 3.1595 3.9388 3.9388 4.3070 4.3070 4.3470 4.3470 4.4921 4.4921 4.5171 4.5171 4.8806 4.8806 9.4061 9.4061 11.0930 11.0930 12.2640 12.2640 13.0342 13.0342 13.7828 13.7828 14.0689 14.0689 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3908 ( 2612 PWs) bands (ev): -30.6616 -30.6616 -11.9383 -11.9383 -11.5774 -11.5774 -11.5393 -11.5393 2.2066 2.2066 2.3684 2.3684 2.4905 2.4905 2.5271 2.5271 3.6368 3.6368 3.9048 3.9048 4.2926 4.2926 4.3887 4.3887 4.6524 4.6524 4.7418 4.7418 4.9040 4.9040 9.9927 9.9927 10.7612 10.7612 11.6520 11.6520 12.9826 12.9826 13.7153 13.7153 14.2281 14.2281 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 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5862 ( 2620 PWs) bands (ev): -30.6565 -30.6565 -11.9627 -11.9627 -11.6095 -11.6095 -11.5315 -11.5315 2.2239 2.2239 2.3756 2.3756 2.4479 2.4479 2.4940 2.4940 3.7583 3.7583 3.9290 3.9290 4.2848 4.2848 4.4017 4.4017 4.7121 4.7121 4.9654 4.9654 5.7307 5.7307 8.7611 8.7611 10.8166 10.8166 11.9816 11.9816 13.0115 13.0115 13.7262 13.7262 14.0486 14.0486 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 0.7574 0.7574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2623 PWs) bands (ev): -30.6707 -30.6707 -11.9129 -11.9129 -11.5578 -11.5578 -11.5026 -11.5026 2.2243 2.2243 2.2580 2.2580 2.4965 2.4965 2.5635 2.5635 3.3657 3.3657 3.9795 3.9795 4.2443 4.2443 4.3819 4.3819 4.6118 4.6118 4.7755 4.7755 4.9716 4.9716 7.3225 7.3225 10.5176 10.5176 11.7130 11.7130 13.5876 13.5876 14.0217 14.0217 14.1994 14.1995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1954 ( 2620 PWs) bands (ev): -30.6679 -30.6679 -11.9192 -11.9192 -11.5535 -11.5535 -11.5278 -11.5278 2.2213 2.2213 2.2641 2.2641 2.5005 2.5005 2.5662 2.5662 3.5024 3.5024 3.9714 3.9714 4.3080 4.3080 4.4138 4.4138 4.6423 4.6423 4.7834 4.7834 5.0012 5.0012 7.4949 7.4949 10.6312 10.6312 11.9513 11.9513 13.0881 13.0881 14.0352 14.0352 14.2412 14.2412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3908 ( 2625 PWs) bands (ev): -30.6615 -30.6615 -11.9396 -11.9396 -11.5782 -11.5782 -11.5430 -11.5430 2.2169 2.2169 2.2755 2.2755 2.4921 2.4921 2.5422 2.5422 3.6377 3.6377 4.0046 4.0046 4.4629 4.4629 4.5399 4.5399 4.7149 4.7149 4.8641 4.8641 5.2891 5.2891 8.0214 8.0214 10.8071 10.8071 11.4202 11.4202 12.4876 12.4876 14.1049 14.1049 14.3558 14.3558 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 0.8623 0.8623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5862 ( 2621 PWs) bands (ev): -30.6563 -30.6563 -11.9630 -11.9630 -11.6101 -11.6101 -11.5349 -11.5349 2.2149 2.2149 2.2829 2.2829 2.4715 2.4715 2.5043 2.5043 3.6406 3.6406 4.0015 4.0015 4.4993 4.4993 4.5642 4.5642 4.8537 4.8537 5.0040 5.0040 6.1038 6.1038 8.7704 8.7704 9.6568 9.6568 10.8995 10.8995 12.0773 12.0773 13.9529 13.9529 14.3696 14.3696 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 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2644 PWs) bands (ev): -30.6706 -30.6706 -11.9143 -11.9143 -11.5601 -11.5601 -11.5031 -11.5031 2.1824 2.1824 2.2235 2.2235 2.5145 2.5145 2.5603 2.5603 3.5910 3.5910 4.0639 4.0639 4.1877 4.1877 4.3948 4.3948 4.7578 4.7578 4.9491 4.9491 5.6425 5.6425 5.7962 5.7962 10.3401 10.3401 11.4960 11.4960 13.5162 13.5162 13.9374 13.9374 14.0613 14.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1954 ( 2618 PWs) bands (ev): -30.6677 -30.6677 -11.9204 -11.9204 -11.5557 -11.5557 -11.5281 -11.5281 2.1913 2.1913 2.2242 2.2242 2.5156 2.5156 2.5703 2.5703 3.6303 3.6303 4.0533 4.0533 4.2895 4.2895 4.4338 4.4338 4.7244 4.7244 4.9531 4.9531 5.8213 5.8213 5.9372 5.9372 10.3962 10.3962 11.7305 11.7305 13.4448 13.4448 13.7590 13.7590 14.0865 14.0865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3908 ( 2624 PWs) bands (ev): -30.6614 -30.6614 -11.9403 -11.9403 -11.5786 -11.5786 -11.5447 -11.5447 2.2099 2.2099 2.2264 2.2264 2.4983 2.4983 2.5559 2.5559 3.6308 3.6308 4.0533 4.0533 4.5200 4.5200 4.5590 4.5590 4.7606 4.7606 4.9830 4.9830 6.0836 6.0836 6.6600 6.6600 10.4646 10.4646 11.9499 11.9499 12.2130 12.2130 13.9240 13.9240 14.2952 14.3028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5862 ( 2624 PWs) bands (ev): -30.6562 -30.6562 -11.9632 -11.9632 -11.6105 -11.6105 -11.5366 -11.5366 2.2239 2.2239 2.2283 2.2283 2.4725 2.4725 2.5173 2.5173 3.6031 3.6031 4.0338 4.0338 4.5289 4.5289 4.6473 4.6473 4.9903 4.9903 5.0438 5.0438 6.6456 6.6456 7.6203 7.6203 10.4112 10.4112 10.5103 10.5103 11.3059 11.3059 14.1362 14.1362 14.5131 14.5131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2634 PWs) bands (ev): -30.6708 -30.6708 -11.9122 -11.9122 -11.5567 -11.5567 -11.5023 -11.5023 2.2260 2.2260 2.2754 2.2754 2.4988 2.4988 2.5651 2.5651 3.2379 3.2379 3.9649 3.9649 4.2750 4.2750 4.4011 4.4011 4.4625 4.4625 4.7377 4.7377 4.9482 4.9482 7.9593 7.9593 9.9753 9.9753 12.3882 12.3882 13.8398 13.8398 14.0433 14.0433 14.2262 14.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1954 ( 2637 PWs) bands (ev): -30.6679 -30.6679 -11.9187 -11.9187 -11.5524 -11.5524 -11.5277 -11.5277 2.2225 2.2225 2.2822 2.2822 2.5044 2.5044 2.5624 2.5624 3.4165 3.4165 3.9482 3.9482 4.3152 4.3152 4.4512 4.4512 4.5016 4.5016 4.7358 4.7358 4.9467 4.9467 8.1201 8.1201 10.1891 10.1891 12.4863 12.4863 13.4423 13.4423 13.6660 13.6660 14.3696 14.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3908 ( 2627 PWs) bands (ev): -30.6615 -30.6615 -11.9393 -11.9393 -11.5780 -11.5780 -11.5421 -11.5421 2.2160 2.2160 2.2964 2.2964 2.5011 2.5011 2.5284 2.5284 3.6561 3.6561 3.9644 3.9644 4.4060 4.4060 4.5316 4.5316 4.7129 4.7129 4.8159 4.8159 5.1194 5.1194 8.6075 8.6075 10.6144 10.6144 11.2767 11.2767 13.0108 13.0108 13.7846 13.7846 14.6558 14.6558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5862 ( 2627 PWs) bands (ev): -30.6564 -30.6564 -11.9630 -11.9630 -11.6100 -11.6100 -11.5341 -11.5341 2.2121 2.2121 2.3064 2.3064 2.4688 2.4688 2.5010 2.5010 3.6862 3.6862 3.9692 3.9692 4.4420 4.4420 4.5362 4.5362 4.8072 4.8072 4.9945 4.9945 5.9603 5.9603 9.2590 9.2590 9.4010 9.4010 11.0926 11.0926 12.3626 12.3626 13.8318 13.8318 14.3067 14.3067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2635 PWs) bands (ev): -30.6706 -30.6706 -11.9142 -11.9142 -11.5600 -11.5600 -11.5032 -11.5032 2.1541 2.1541 2.2365 2.2365 2.5197 2.5197 2.5626 2.5626 3.5572 3.5572 4.0629 4.0629 4.2067 4.2067 4.3797 4.3797 4.7493 4.7493 5.0273 5.0273 5.2532 5.2532 6.4998 6.4998 9.1131 9.1131 12.5715 12.5715 13.6320 13.6320 13.9324 13.9324 14.1529 14.1529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1954 ( 2633 PWs) bands (ev): -30.6678 -30.6678 -11.9204 -11.9204 -11.5555 -11.5555 -11.5284 -11.5284 2.1608 2.1608 2.2415 2.2415 2.5268 2.5268 2.5651 2.5651 3.6180 3.6180 4.0566 4.0566 4.2689 4.2689 4.4429 4.4429 4.7312 4.7312 5.0362 5.0362 5.3577 5.3577 6.6427 6.6427 9.3365 9.3365 12.6699 12.6699 13.3864 13.3864 13.8260 13.8260 14.1130 14.1130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3908 ( 2634 PWs) bands (ev): -30.6614 -30.6614 -11.9403 -11.9403 -11.5785 -11.5785 -11.5449 -11.5449 2.1744 2.1744 2.2527 2.2527 2.5105 2.5105 2.5467 2.5467 3.6663 3.6663 4.0392 4.0392 4.4052 4.4052 4.6675 4.6675 4.7364 4.7364 5.0737 5.0737 5.7529 5.7529 7.1136 7.1136 9.8725 9.8725 11.8635 11.8635 12.5210 12.5210 14.2002 14.2002 14.3095 14.3095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5862 ( 2632 PWs) bands (ev): -30.6563 -30.6563 -11.9633 -11.9633 -11.6105 -11.6105 -11.5366 -11.5366 2.1838 2.1838 2.2615 2.2615 2.4649 2.4649 2.5269 2.5269 3.6638 3.6638 4.0035 4.0035 4.4675 4.4675 4.6892 4.6892 4.9315 4.9315 5.1328 5.1328 6.4780 6.4780 7.8239 7.8239 10.1452 10.1452 10.4999 10.4999 11.4983 11.4983 14.2731 14.2731 14.5096 14.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2622 PWs) bands (ev): -30.6705 -30.6705 -11.9148 -11.9148 -11.5610 -11.5610 -11.5035 -11.5035 2.1000 2.1000 2.2328 2.2328 2.5367 2.5367 2.5617 2.5617 3.6002 3.6002 4.1112 4.1112 4.2222 4.2222 4.3201 4.3201 4.8065 4.8065 5.3004 5.3004 5.7759 5.7759 5.9877 5.9877 8.0854 8.0854 12.9819 12.9819 13.7125 13.7125 13.8965 13.8966 14.4496 14.4497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1954 ( 2655 PWs) bands (ev): -30.6677 -30.6677 -11.9210 -11.9210 -11.5565 -11.5565 -11.5289 -11.5289 2.1111 2.1111 2.2399 2.2399 2.5485 2.5485 2.5596 2.5596 3.6472 3.6472 4.1033 4.1033 4.2462 4.2462 4.4207 4.4207 4.7844 4.7844 5.2891 5.2891 5.8991 5.8991 6.0675 6.0675 8.4156 8.4156 13.2766 13.2766 13.3609 13.3609 13.4808 13.4808 14.5533 14.5533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3908 ( 2622 PWs) bands (ev): -30.6613 -30.6613 -11.9406 -11.9406 -11.5785 -11.5785 -11.5459 -11.5459 2.1345 2.1345 2.2553 2.2553 2.5130 2.5130 2.5559 2.5559 3.7041 3.7041 4.0416 4.0416 4.3626 4.3626 4.7100 4.7100 4.7514 4.7514 5.2747 5.2747 6.3447 6.3447 6.3916 6.3916 9.2347 9.2347 12.2320 12.2320 12.3209 12.3209 13.9670 13.9670 14.8531 14.8535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5862 ( 2634 PWs) bands (ev): -30.6562 -30.6562 -11.9634 -11.9634 -11.6106 -11.6106 -11.5375 -11.5375 2.1517 2.1517 2.2669 2.2669 2.4497 2.4497 2.5481 2.5481 3.7217 3.7217 3.9826 3.9826 4.4359 4.4359 4.7515 4.7515 4.9358 4.9358 5.2701 5.2701 6.9893 6.9893 7.0515 7.0515 9.9815 9.9815 10.8908 10.8908 11.0541 11.0541 14.3073 14.3073 14.8402 14.8402 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 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8321 ev ! total energy = -274.52420821 Ry Harris-Foulkes estimate = -274.52420821 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.59046482 Ry hartree contribution = 47.29964903 Ry xc contribution = -76.13466644 Ry ewald contribution = -201.09859889 Ry smearing contrib. (-TS) = -0.00012708 Ry convergence has been achieved in 11 iterations Writing output data file CaHg2.save init_run : 0.77s CPU 0.92s WALL ( 1 calls) electrons : 27.62s CPU 29.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.54s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 23.02s CPU 24.21s WALL ( 12 calls) sum_band : 3.70s CPU 3.73s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.83s CPU 0.85s WALL ( 12 calls) mix_rho : 0.04s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 700 calls) cegterg : 22.25s CPU 22.70s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.02s WALL ( 336 calls) addusdens : 0.67s CPU 0.67s WALL ( 12 calls) Called by *egterg: h_psi : 11.36s CPU 11.62s WALL ( 1952 calls) s_psi : 0.72s CPU 0.75s WALL ( 1952 calls) g_psi : 0.04s CPU 0.03s WALL ( 1588 calls) cdiaghg : 8.77s CPU 8.82s WALL ( 1896 calls) cegterg:over : 0.59s CPU 0.67s WALL ( 1588 calls) cegterg:upda : 0.43s CPU 0.50s WALL ( 1588 calls) cegterg:last : 0.26s CPU 0.24s WALL ( 397 calls) cdiaghg:chol : 0.50s CPU 0.48s WALL ( 1896 calls) cdiaghg:inve : 0.23s CPU 0.26s WALL ( 1896 calls) cdiaghg:para : 0.50s CPU 0.51s WALL ( 3792 calls) Called by h_psi: h_psi:vloc : 9.68s CPU 9.92s WALL ( 1952 calls) h_psi:vnl : 1.67s CPU 1.67s WALL ( 1952 calls) add_vuspsi : 0.95s CPU 0.91s WALL ( 1952 calls) General routines calbec : 0.89s CPU 0.95s WALL ( 2288 calls) fft : 0.11s CPU 0.11s WALL ( 366 calls) ffts : 0.02s CPU 0.01s WALL ( 96 calls) fftw : 10.15s CPU 10.40s WALL ( 210996 calls) interpolate : 0.06s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 4.82s CPU 4.89s WALL ( 211458 calls) PWSCF : 31.00s CPU 34.40s WALL This run was terminated on: 16:39:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=