Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39:45 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 65 29 8 4149 1283 196 Max 66 30 9 4158 1318 205 Sum 2347 1069 313 149465 46853 7235 bravais-lattice index = 14 lattice parameter (alat) = 9.0631 a.u. unit-cell volume = 1044.6298 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 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)= 9.063126 celldm(2)= 1.000000 celldm(3)= 1.620309 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 1.620309 ) 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 0.617166 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 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) Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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 ) ( 0.8101543 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2057221), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2057221), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2057221), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2057221), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2057221), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2057221), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2057221), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 149465 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 46853 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 328, 86) NL pseudopotentials 0.51 Mb ( 164, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4151) G-vector shells 0.01 Mb ( 1933) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.72 Mb ( 328, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 71.98794, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 45.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 9.1 total cpu time spent up to now is 16.6 secs total energy = -675.42323142 Ry Harris-Foulkes estimate = -675.59220321 Ry estimated scf accuracy < 0.22009624 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 4.9 total cpu time spent up to now is 21.8 secs total energy = -675.49156486 Ry Harris-Foulkes estimate = -675.59255752 Ry estimated scf accuracy < 0.18033635 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.8 total cpu time spent up to now is 25.2 secs total energy = -675.52363615 Ry Harris-Foulkes estimate = -675.52525132 Ry estimated scf accuracy < 0.00342916 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.76E-06, avg # of iterations = 8.6 total cpu time spent up to now is 31.5 secs total energy = -675.53043127 Ry Harris-Foulkes estimate = -675.53203845 Ry estimated scf accuracy < 0.00450461 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.76E-06, avg # of iterations = 5.5 total cpu time spent up to now is 35.2 secs total energy = -675.53023648 Ry Harris-Foulkes estimate = -675.53064664 Ry estimated scf accuracy < 0.00147019 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 5.1 total cpu time spent up to now is 39.5 secs total energy = -675.53047220 Ry Harris-Foulkes estimate = -675.53046634 Ry estimated scf accuracy < 0.00027087 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 4.4 total cpu time spent up to now is 43.1 secs total energy = -675.53036595 Ry Harris-Foulkes estimate = -675.53050211 Ry estimated scf accuracy < 0.00028569 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 4.9 total cpu time spent up to now is 47.3 secs total energy = -675.53043525 Ry Harris-Foulkes estimate = -675.53043606 Ry estimated scf accuracy < 0.00004698 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 3.4 total cpu time spent up to now is 50.7 secs total energy = -675.53043229 Ry Harris-Foulkes estimate = -675.53043762 Ry estimated scf accuracy < 0.00004495 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53.4 secs total energy = -675.53041698 Ry Harris-Foulkes estimate = -675.53043278 Ry estimated scf accuracy < 0.00003460 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 4.6 total cpu time spent up to now is 57.4 secs total energy = -675.53042196 Ry Harris-Foulkes estimate = -675.53042497 Ry estimated scf accuracy < 0.00001367 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 2.1 total cpu time spent up to now is 60.4 secs total energy = -675.53042211 Ry Harris-Foulkes estimate = -675.53042294 Ry estimated scf accuracy < 0.00000643 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-09, avg # of iterations = 1.5 total cpu time spent up to now is 63.3 secs total energy = -675.53042076 Ry Harris-Foulkes estimate = -675.53042230 Ry estimated scf accuracy < 0.00000425 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-09, avg # of iterations = 4.9 total cpu time spent up to now is 67.3 secs total energy = -675.53042182 Ry Harris-Foulkes estimate = -675.53042155 Ry estimated scf accuracy < 0.00000035 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 5.0 total cpu time spent up to now is 71.9 secs total energy = -675.53042121 Ry Harris-Foulkes estimate = -675.53042199 Ry estimated scf accuracy < 0.00000154 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-10, avg # of iterations = 5.1 total cpu time spent up to now is 77.0 secs total energy = -675.53042152 Ry Harris-Foulkes estimate = -675.53042160 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 3.4 total cpu time spent up to now is 80.5 secs total energy = -675.53042154 Ry Harris-Foulkes estimate = -675.53042154 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 5.0 total cpu time spent up to now is 85.7 secs total energy = -675.53042155 Ry Harris-Foulkes estimate = -675.53042155 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 88.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5781 PWs) bands (ev): -30.8927 -30.8927 -30.8872 -30.8872 -12.1870 -12.1870 -12.1548 -12.1548 -11.8379 -11.8379 -11.7836 -11.7836 -11.7798 -11.7798 -11.7660 -11.7660 -11.2570 -11.2570 -11.2413 -11.2413 -11.2095 -11.2095 -11.1984 -11.1984 -10.2403 -10.2403 -10.2346 -10.2346 -10.1894 -10.1894 -10.1797 -10.1797 -10.1755 -10.1755 -10.1705 -10.1705 0.7646 0.7646 1.2904 1.2904 1.6595 1.6595 1.6943 1.6943 2.0916 2.0916 2.5352 2.5352 3.2238 3.2238 3.2759 3.2759 3.6722 3.6722 3.7846 3.7846 3.8463 3.8463 4.3489 4.3489 6.6555 6.6555 9.5438 9.5438 9.7623 9.7623 9.9639 9.9639 10.9529 10.9529 11.0439 11.0439 11.4253 11.4253 11.7428 11.7428 11.9088 11.9088 11.9737 11.9737 12.0134 12.0134 13.1159 13.1160 13.1481 13.1482 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 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 0.0000 0.2057 ( 5852 PWs) bands (ev): -30.8914 -30.8914 -30.8886 -30.8886 -12.1777 -12.1777 -12.1617 -12.1617 -11.8251 -11.8251 -11.7961 -11.7961 -11.7793 -11.7793 -11.7705 -11.7705 -11.2530 -11.2530 -11.2452 -11.2452 -11.2066 -11.2066 -11.2011 -11.2011 -10.2389 -10.2389 -10.2360 -10.2360 -10.1870 -10.1870 -10.1821 -10.1821 -10.1742 -10.1742 -10.1717 -10.1717 0.9150 0.9150 1.1853 1.1853 1.6681 1.6681 1.6855 1.6855 2.1519 2.1519 2.3656 2.3656 3.2370 3.2370 3.2628 3.2628 3.6990 3.6990 3.7552 3.7552 3.8840 3.8840 4.0737 4.0737 7.7260 7.7260 9.7600 9.7600 9.7998 9.7998 9.9833 9.9833 10.2550 10.2550 10.4460 10.4460 10.6569 10.6569 11.0331 11.0331 12.1809 12.1809 12.2432 12.2432 12.6571 12.6571 12.8177 12.8177 12.9042 12.9042 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 0.9948 0.9948 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 0.1925-0.0000 ( 5837 PWs) bands (ev): -30.8926 -30.8926 -30.8871 -30.8871 -12.1876 -12.1876 -12.1564 -12.1564 -11.8385 -11.8385 -11.7843 -11.7843 -11.7812 -11.7812 -11.7692 -11.7692 -11.2565 -11.2565 -11.2456 -11.2456 -11.2062 -11.2062 -11.1997 -11.1997 -10.2409 -10.2409 -10.2369 -10.2369 -10.1883 -10.1883 -10.1818 -10.1818 -10.1736 -10.1736 -10.1700 -10.1700 0.9726 0.9726 1.3459 1.3459 1.7286 1.7286 1.7373 1.7373 2.1058 2.1058 2.5567 2.5567 3.2951 3.2951 3.3117 3.3117 3.6779 3.6779 3.7557 3.7557 3.8584 3.8584 4.3544 4.3544 6.9935 6.9935 7.6341 7.6341 8.7759 8.7759 9.4704 9.4704 10.1886 10.1886 11.0981 11.0981 11.1752 11.1752 11.8314 11.8314 12.0548 12.0548 12.4965 12.4965 13.2883 13.2884 13.2972 13.2972 13.4039 13.4039 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 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 0.1925 0.2057 ( 5852 PWs) bands (ev): -30.8912 -30.8912 -30.8885 -30.8885 -12.1786 -12.1786 -12.1630 -12.1630 -11.8258 -11.8258 -11.7973 -11.7973 -11.7803 -11.7803 -11.7730 -11.7730 -11.2537 -11.2537 -11.2483 -11.2483 -11.2045 -11.2045 -11.2012 -11.2012 -10.2399 -10.2399 -10.2379 -10.2379 -10.1866 -10.1866 -10.1833 -10.1833 -10.1727 -10.1727 -10.1709 -10.1709 1.0938 1.0938 1.2844 1.2844 1.7291 1.7291 1.7337 1.7337 2.1722 2.1722 2.3967 2.3967 3.2947 3.2947 3.3037 3.3037 3.6921 3.6921 3.7303 3.7303 3.9049 3.9049 4.1019 4.1019 7.7702 7.7702 8.0684 8.0684 8.3707 8.3707 9.6418 9.6418 9.9839 9.9839 10.0964 10.0964 11.3196 11.3196 11.6025 11.6025 12.4923 12.4923 12.7051 12.7051 12.8188 12.8188 13.0361 13.0361 13.3229 13.3229 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 0.0000 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 0.3849-0.0000 ( 5839 PWs) bands (ev): -30.8923 -30.8923 -30.8869 -30.8869 -12.1887 -12.1887 -12.1595 -12.1595 -11.8398 -11.8398 -11.7879 -11.7879 -11.7819 -11.7819 -11.7746 -11.7746 -11.2575 -11.2575 -11.2516 -11.2516 -11.2043 -11.2043 -11.1981 -11.1981 -10.2430 -10.2430 -10.2406 -10.2406 -10.1875 -10.1875 -10.1841 -10.1841 -10.1705 -10.1705 -10.1689 -10.1689 1.3437 1.3437 1.4258 1.4258 1.8889 1.8889 1.9085 1.9085 2.2375 2.2375 2.6782 2.6782 3.4443 3.4443 3.5071 3.5071 3.6895 3.6895 3.7253 3.7253 3.8809 3.8809 4.4339 4.4339 5.6984 5.6984 6.7283 6.7283 7.8640 7.8640 8.9487 8.9487 9.1635 9.1635 10.3279 10.3279 10.4890 10.4890 12.0804 12.0804 12.1287 12.1287 13.0677 13.0677 13.5558 13.5558 13.7000 13.7000 14.2114 14.2114 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 0.8904 0.8904 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 0.3849 0.2057 ( 5866 PWs) bands (ev): -30.8909 -30.8909 -30.8882 -30.8882 -12.1803 -12.1803 -12.1657 -12.1657 -11.8275 -11.8275 -11.8002 -11.8002 -11.7818 -11.7818 -11.7776 -11.7776 -11.2559 -11.2559 -11.2530 -11.2530 -11.2028 -11.2028 -11.1997 -11.1997 -10.2424 -10.2424 -10.2412 -10.2412 -10.1866 -10.1866 -10.1849 -10.1849 -10.1701 -10.1701 -10.1693 -10.1693 1.3810 1.3810 1.4204 1.4204 1.8925 1.8925 1.9022 1.9022 2.3405 2.3405 2.5693 2.5693 3.4519 3.4519 3.4838 3.4838 3.6883 3.6883 3.7069 3.7069 3.9514 3.9514 4.1911 4.1911 5.8815 5.8815 6.3677 6.3677 8.7430 8.7430 9.0178 9.0178 9.1381 9.1381 10.3951 10.3951 10.7486 10.7486 11.1975 11.1975 12.0940 12.0940 13.3311 13.3311 13.4149 13.4149 13.5235 13.5235 13.6789 13.6789 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 0.9999 0.9999 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 = 0.0000-0.5774 0.0000 ( 5864 PWs) bands (ev): -30.8922 -30.8922 -30.8868 -30.8868 -12.1893 -12.1893 -12.1611 -12.1611 -11.8406 -11.8406 -11.7905 -11.7905 -11.7819 -11.7819 -11.7767 -11.7767 -11.2612 -11.2612 -11.2512 -11.2512 -11.2059 -11.2059 -11.1950 -11.1950 -10.2452 -10.2452 -10.2413 -10.2413 -10.1890 -10.1890 -10.1831 -10.1831 -10.1702 -10.1702 -10.1673 -10.1673 1.4465 1.4465 1.4515 1.4515 1.9520 1.9520 1.9860 1.9860 2.5746 2.5746 2.7696 2.7696 3.6690 3.6690 3.7023 3.7023 3.7274 3.7274 3.7284 3.7284 4.1028 4.1028 4.2323 4.2323 4.7921 4.7921 5.6208 5.6208 8.6431 8.6431 8.7502 8.7502 8.7810 8.7810 9.5330 9.5330 10.2196 10.2196 12.0567 12.0567 12.2525 12.2525 13.3080 13.3080 13.6214 13.6214 13.9014 13.9014 13.9468 13.9468 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 k = 0.0000-0.5774 0.2057 ( 5864 PWs) bands (ev): -30.8908 -30.8908 -30.8881 -30.8881 -12.1812 -12.1812 -12.1671 -12.1671 -11.8284 -11.8284 -11.8019 -11.8019 -11.7825 -11.7825 -11.7798 -11.7798 -11.2585 -11.2585 -11.2535 -11.2535 -11.2033 -11.2033 -11.1978 -11.1978 -10.2442 -10.2442 -10.2423 -10.2423 -10.1876 -10.1876 -10.1846 -10.1846 -10.1694 -10.1694 -10.1680 -10.1680 1.4566 1.4566 1.4590 1.4590 1.9587 1.9587 1.9762 1.9762 2.6312 2.6312 2.7322 2.7322 3.6615 3.6615 3.6788 3.6788 3.7199 3.7199 3.7250 3.7250 4.1718 4.1718 4.3196 4.3196 4.7316 4.7316 5.2118 5.2118 8.7258 8.7258 8.7610 8.7610 9.4640 9.4640 10.2206 10.2206 10.4793 10.4793 11.2510 11.2510 11.7158 11.7158 12.8354 12.8354 13.6883 13.6884 13.7465 13.7469 13.9041 14.0042 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 0.9433 0.9433 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 = 0.1667 0.2887-0.0000 ( 5876 PWs) bands (ev): -30.8924 -30.8924 -30.8869 -30.8869 -12.1885 -12.1885 -12.1588 -12.1588 -11.8395 -11.8395 -11.7863 -11.7863 -11.7823 -11.7823 -11.7737 -11.7737 -11.2558 -11.2558 -11.2517 -11.2517 -11.2025 -11.2025 -11.2006 -11.2006 -10.2418 -10.2418 -10.2404 -10.2404 -10.1867 -10.1867 -10.1846 -10.1846 -10.1708 -10.1708 -10.1695 -10.1695 1.2433 1.2433 1.4698 1.4698 1.7830 1.7830 1.8783 1.8783 2.1568 2.1568 2.6562 2.6562 3.3699 3.3699 3.4512 3.4512 3.6886 3.6886 3.7273 3.7273 3.8754 3.8754 4.3988 4.3988 6.3273 6.3273 7.2708 7.2708 7.5972 7.5972 8.4371 8.4371 9.2169 9.2169 10.6042 10.6043 11.7079 11.7079 12.1502 12.1502 12.2807 12.2807 12.4972 12.4972 13.4287 13.4287 13.5568 13.5568 14.0505 14.0507 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 0.0017 0.0017 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 = 0.1667 0.2887 0.2057 ( 5870 PWs) bands (ev): -30.8910 -30.8910 -30.8883 -30.8883 -12.1799 -12.1799 -12.1651 -12.1651 -11.8271 -11.8271 -11.7993 -11.7993 -11.7818 -11.7818 -11.7763 -11.7763 -11.2551 -11.2551 -11.2523 -11.2523 -11.2025 -11.2025 -11.2006 -11.2006 -10.2414 -10.2414 -10.2408 -10.2408 -10.1863 -10.1863 -10.1849 -10.1849 -10.1705 -10.1705 -10.1698 -10.1698 1.2844 1.2844 1.4749 1.4749 1.7850 1.7850 1.8772 1.8772 2.2339 2.2339 2.5392 2.5392 3.3683 3.3683 3.4368 3.4368 3.6863 3.6863 3.7101 3.7101 3.9378 3.9378 4.1593 4.1593 6.4936 6.4936 6.9446 6.9446 8.4531 8.4531 8.6259 8.6259 9.0744 9.0744 10.3471 10.3471 11.5041 11.5041 12.0735 12.0735 12.2360 12.2360 12.7009 12.7009 13.0975 13.0975 13.6116 13.6116 13.8192 13.8192 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 0.0000 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 = 0.1667 0.4811-0.0000 ( 5883 PWs) bands (ev): -30.8922 -30.8922 -30.8868 -30.8868 -12.1894 -12.1894 -12.1610 -12.1610 -11.8407 -11.8407 -11.7888 -11.7888 -11.7826 -11.7826 -11.7778 -11.7778 -11.2594 -11.2594 -11.2531 -11.2531 -11.2039 -11.2039 -11.1968 -11.1968 -10.2442 -10.2442 -10.2422 -10.2422 -10.1880 -10.1880 -10.1844 -10.1844 -10.1694 -10.1694 -10.1678 -10.1678 1.3430 1.3430 1.6567 1.6567 1.9241 1.9241 1.9710 1.9710 2.3164 2.3164 2.9850 2.9850 3.5423 3.5423 3.6552 3.6552 3.6957 3.6957 3.7353 3.7353 3.9520 3.9520 4.5984 4.5984 4.9659 4.9659 5.8379 5.8379 7.5829 7.5829 8.4021 8.4021 8.6117 8.6117 9.7780 9.7780 11.6282 11.6282 12.2529 12.2529 12.7064 12.7064 13.0971 13.0971 13.5153 13.5153 13.5848 13.5848 13.7171 13.7171 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 0.0000 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 = 0.1667 0.4811 0.2057 ( 5876 PWs) bands (ev): -30.8908 -30.8908 -30.8881 -30.8881 -12.1812 -12.1812 -12.1670 -12.1670 -11.8286 -11.8286 -11.8014 -11.8014 -11.7839 -11.7839 -11.7786 -11.7786 -11.2585 -11.2585 -11.2539 -11.2539 -11.2027 -11.2027 -11.1981 -11.1981 -10.2437 -10.2437 -10.2427 -10.2427 -10.1873 -10.1873 -10.1850 -10.1850 -10.1692 -10.1692 -10.1682 -10.1682 1.3523 1.3523 1.6669 1.6669 1.9327 1.9327 1.9605 1.9605 2.3447 2.3447 2.9786 2.9786 3.5408 3.5408 3.6584 3.6584 3.6801 3.6801 3.7155 3.7155 4.0488 4.0488 4.3770 4.3770 5.1012 5.1012 5.5265 5.5265 7.7682 7.7682 8.2274 8.2274 9.3572 9.3572 10.3632 10.3632 11.2514 11.2514 11.6143 11.6143 12.6489 12.6489 13.0835 13.0835 13.4165 13.4165 13.7335 13.7335 13.7913 13.7914 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 0.0000 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 = 0.3333 0.5774-0.0000 ( 5898 PWs) bands (ev): -30.8921 -30.8921 -30.8867 -30.8867 -12.1898 -12.1898 -12.1617 -12.1617 -11.8413 -11.8413 -11.7871 -11.7871 -11.7844 -11.7844 -11.7799 -11.7799 -11.2598 -11.2598 -11.2544 -11.2544 -11.2023 -11.2023 -11.1976 -11.1976 -10.2442 -10.2442 -10.2436 -10.2436 -10.1879 -10.1879 -10.1851 -10.1851 -10.1684 -10.1684 -10.1678 -10.1678 1.3352 1.3352 1.8543 1.8543 1.9344 1.9344 1.9870 1.9870 2.2232 2.2232 3.3562 3.3562 3.6000 3.6000 3.6497 3.6497 3.6911 3.6911 3.6965 3.6965 4.2162 4.2162 4.5154 4.5154 5.1242 5.1242 5.1430 5.1430 6.6809 6.6809 8.0274 8.0274 9.2066 9.2066 9.2759 9.2759 12.7007 12.7007 12.7689 12.7689 12.8797 12.8797 12.9788 12.9788 13.0212 13.0212 13.1150 13.1150 13.9171 13.9171 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 0.0000 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 = 0.3333 0.5774 0.2057 ( 5883 PWs) bands (ev): -30.8907 -30.8907 -30.8881 -30.8881 -12.1817 -12.1817 -12.1676 -12.1676 -11.8295 -11.8295 -11.8015 -11.8015 -11.7857 -11.7857 -11.7785 -11.7785 -11.2598 -11.2598 -11.2544 -11.2544 -11.2023 -11.2023 -11.1977 -11.1977 -10.2442 -10.2442 -10.2436 -10.2436 -10.1876 -10.1876 -10.1852 -10.1852 -10.1686 -10.1686 -10.1678 -10.1678 1.3431 1.3431 1.8539 1.8539 1.9538 1.9538 1.9882 1.9882 2.2228 2.2228 3.3676 3.3676 3.6013 3.6013 3.6427 3.6427 3.6716 3.6716 3.7082 3.7082 4.2860 4.2860 4.6109 4.6109 4.9015 4.9015 4.9088 4.9088 6.9643 6.9643 7.6422 7.6422 9.9190 9.9190 9.9774 9.9774 11.6539 11.6539 11.7297 11.7297 13.0732 13.0732 13.4048 13.4048 13.4622 13.4622 13.5607 13.5607 14.0781 14.0781 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 0.0000 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 10.5175 ev ! total energy = -675.53042155 Ry Harris-Foulkes estimate = -675.53042155 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.71633417 Ry hartree contribution = 143.42968964 Ry xc contribution = -184.60306094 Ry ewald contribution = -442.64065049 Ry smearing contrib. (-TS) = -0.00006559 Ry convergence has been achieved in 19 iterations Writing output data file CaSnHg.save init_run : 1.52s CPU 1.75s WALL ( 1 calls) electrons : 78.42s CPU 83.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.98s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 64.19s CPU 65.69s WALL ( 20 calls) sum_band : 10.59s CPU 12.54s WALL ( 20 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.14s CPU 0.13s WALL ( 20 calls) newd : 3.46s CPU 5.47s WALL ( 20 calls) mix_rho : 0.11s CPU 0.11s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.22s WALL ( 574 calls) cegterg : 61.45s CPU 62.28s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.93s WALL ( 280 calls) addusdens : 2.38s CPU 4.21s WALL ( 20 calls) Called by *egterg: h_psi : 30.90s CPU 31.43s WALL ( 1585 calls) s_psi : 3.19s CPU 3.08s WALL ( 1585 calls) g_psi : 0.08s CPU 0.08s WALL ( 1291 calls) cdiaghg : 20.30s CPU 20.56s WALL ( 1557 calls) cegterg:over : 2.70s CPU 2.75s WALL ( 1291 calls) cegterg:upda : 2.49s CPU 2.49s WALL ( 1291 calls) cegterg:last : 0.80s CPU 0.82s WALL ( 294 calls) cdiaghg:chol : 1.18s CPU 1.22s WALL ( 1557 calls) cdiaghg:inve : 0.88s CPU 0.86s WALL ( 1557 calls) cdiaghg:para : 1.47s CPU 1.56s WALL ( 3114 calls) Called by h_psi: h_psi:vloc : 24.52s CPU 24.99s WALL ( 1585 calls) h_psi:vnl : 6.23s CPU 6.27s WALL ( 1585 calls) add_vuspsi : 3.31s CPU 3.41s WALL ( 1585 calls) General routines calbec : 4.00s CPU 3.87s WALL ( 1865 calls) fft : 0.53s CPU 0.54s WALL ( 614 calls) ffts : 0.03s CPU 0.03s WALL ( 160 calls) fftw : 26.34s CPU 26.89s WALL ( 314116 calls) interpolate : 0.12s CPU 0.11s WALL ( 160 calls) Parallel routines fft_scatter : 10.71s CPU 11.13s WALL ( 314890 calls) PWSCF : 1m23.92s CPU 1m31.17s WALL This run was terminated on: 16:41:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=