Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:51:23 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 In.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 10 2 1720 954 126 Max 15 11 3 1759 985 161 Sum 1075 745 211 125795 69527 10775 bravais-lattice index = 14 lattice parameter (alat) = 7.6005 a.u. unit-cell volume = 1645.7359 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 7.600478 celldm(2)= 1.000000 celldm(3)= 4.328195 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 4.328195 ) 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 0.231043 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 In 13.00 114.81800 In( 1.00) Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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 ) ( 2.1640975 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0770144), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0770144), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0770144), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0770144), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0770144), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 125795 G-vectors FFT dimensions: ( 45, 45, 180) Smooth grid: 69527 G-vectors FFT dimensions: ( 36, 36, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 272, 110) NL pseudopotentials 0.71 Mb ( 136, 340) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1745) G-vector shells 0.01 Mb ( 880) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 272, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.14 Mb ( 340, 2, 110) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.97793, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 50.8 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 = 8.23E-04, avg # of iterations = 5.3 total cpu time spent up to now is 15.9 secs total energy = -767.02602985 Ry Harris-Foulkes estimate = -767.60396443 Ry estimated scf accuracy < 0.78133847 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-04, avg # of iterations = 5.1 total cpu time spent up to now is 22.0 secs total energy = -766.69847978 Ry Harris-Foulkes estimate = -768.06781861 Ry estimated scf accuracy < 3.99993443 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-04, avg # of iterations = 7.2 total cpu time spent up to now is 28.3 secs total energy = -767.40830585 Ry Harris-Foulkes estimate = -767.47554033 Ry estimated scf accuracy < 0.20666833 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 4.5 total cpu time spent up to now is 32.6 secs total energy = -767.43825681 Ry Harris-Foulkes estimate = -767.44028295 Ry estimated scf accuracy < 0.00673334 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 9.3 total cpu time spent up to now is 40.7 secs total energy = -767.44035108 Ry Harris-Foulkes estimate = -767.44053651 Ry estimated scf accuracy < 0.00062775 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.82E-07, avg # of iterations = 4.0 total cpu time spent up to now is 45.2 secs total energy = -767.44043017 Ry Harris-Foulkes estimate = -767.44046223 Ry estimated scf accuracy < 0.00010543 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.7 total cpu time spent up to now is 49.5 secs total energy = -767.44044855 Ry Harris-Foulkes estimate = -767.44045005 Ry estimated scf accuracy < 0.00000533 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-09, avg # of iterations = 4.1 total cpu time spent up to now is 54.7 secs total energy = -767.44045103 Ry Harris-Foulkes estimate = -767.44045112 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-10, avg # of iterations = 3.4 total cpu time spent up to now is 59.1 secs total energy = -767.44045111 Ry Harris-Foulkes estimate = -767.44045111 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 5.0 total cpu time spent up to now is 64.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8729 PWs) bands (ev): -32.6774 -32.6774 -32.6774 -32.6774 -13.9522 -13.9522 -13.9521 -13.9521 -13.5980 -13.5980 -13.5979 -13.5979 -13.5287 -13.5287 -13.5287 -13.5287 -6.8899 -6.8899 -6.8899 -6.8899 -6.8151 -6.8151 -6.8149 -6.8149 -6.7981 -6.7981 -6.7980 -6.7980 -6.7778 -6.7778 -6.7775 -6.7775 -6.0303 -6.0303 -6.0301 -6.0301 -6.0165 -6.0165 -6.0160 -6.0160 -5.9878 -5.9878 -5.9877 -5.9877 -5.9307 -5.9307 -5.9304 -5.9304 -5.8148 -5.8148 -5.8146 -5.8146 -5.8091 -5.8091 -5.8091 -5.8091 -3.2312 -3.2312 -3.0201 -3.0201 -2.9270 -2.9270 -2.6631 -2.6631 2.2137 2.2137 2.8049 2.8049 4.0543 4.0543 5.4654 5.4654 6.6916 6.6916 6.9599 6.9599 7.0189 7.0189 7.0389 7.0389 7.0840 7.0840 7.5191 7.5191 7.6034 7.6034 7.6323 7.6323 7.7067 7.7067 8.5926 8.5926 9.2770 9.2770 10.1042 10.1042 10.1139 10.1139 10.1981 10.1981 10.7206 10.7206 10.8398 10.8398 10.8967 10.8967 11.0661 11.0661 11.1323 11.1323 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 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 0.0770 ( 8687 PWs) bands (ev): -32.6774 -32.6774 -32.6774 -32.6774 -13.9521 -13.9521 -13.9521 -13.9521 -13.5980 -13.5980 -13.5979 -13.5979 -13.5287 -13.5287 -13.5287 -13.5287 -6.8898 -6.8898 -6.8898 -6.8898 -6.8151 -6.8151 -6.8149 -6.8149 -6.7980 -6.7980 -6.7980 -6.7980 -6.7775 -6.7775 -6.7774 -6.7774 -6.0302 -6.0302 -6.0301 -6.0301 -6.0162 -6.0162 -6.0161 -6.0161 -5.9877 -5.9877 -5.9877 -5.9877 -5.9306 -5.9306 -5.9305 -5.9305 -5.8147 -5.8147 -5.8146 -5.8146 -5.8090 -5.8090 -5.8088 -5.8088 -3.2001 -3.2001 -3.1132 -3.1132 -2.8209 -2.8209 -2.7077 -2.7077 2.3244 2.3244 2.6035 2.6035 4.3847 4.3847 5.0276 5.0276 6.9758 6.9758 7.0073 7.0073 7.0334 7.0334 7.0657 7.0657 7.1907 7.1907 7.5531 7.5531 7.6031 7.6031 7.6310 7.6310 7.6825 7.6825 8.0118 8.0118 9.6868 9.6868 10.0012 10.0012 10.1477 10.1477 10.1800 10.1800 10.8085 10.8085 10.9491 10.9492 10.9689 10.9689 11.0148 11.0148 11.0659 11.0659 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 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 0.2309-0.0000 ( 8656 PWs) bands (ev): -32.6749 -32.6749 -32.6749 -32.6749 -13.9599 -13.9599 -13.9599 -13.9599 -13.6052 -13.6052 -13.6052 -13.6052 -13.5495 -13.5495 -13.5495 -13.5495 -6.8893 -6.8893 -6.8889 -6.8889 -6.8163 -6.8163 -6.8160 -6.8160 -6.8031 -6.8031 -6.8027 -6.8027 -6.7789 -6.7789 -6.7786 -6.7786 -6.0560 -6.0560 -6.0549 -6.0549 -6.0243 -6.0243 -6.0237 -6.0237 -5.9816 -5.9816 -5.9814 -5.9814 -5.9224 -5.9224 -5.9220 -5.9220 -5.8346 -5.8346 -5.8339 -5.8339 -5.7804 -5.7804 -5.7802 -5.7802 -2.7964 -2.7964 -2.5960 -2.5960 -2.5543 -2.5543 -2.3158 -2.3158 2.5266 2.5266 2.8383 2.8383 4.3353 4.3353 4.5695 4.5695 5.3546 5.3546 5.5121 5.5121 5.6665 5.6665 6.5686 6.5686 6.6378 6.6378 6.7604 6.7604 6.9153 6.9153 7.0731 7.0731 7.1732 7.1732 7.9093 7.9093 9.9325 9.9325 10.0408 10.0408 10.2492 10.2492 10.5114 10.5114 10.5992 10.5992 11.1392 11.1392 11.3141 11.3141 11.6920 11.6920 11.7771 11.7774 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 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 0.2309 0.0770 ( 8654 PWs) bands (ev): -32.6749 -32.6749 -32.6749 -32.6749 -13.9599 -13.9599 -13.9599 -13.9599 -13.6052 -13.6052 -13.6052 -13.6052 -13.5495 -13.5495 -13.5495 -13.5495 -6.8892 -6.8892 -6.8890 -6.8890 -6.8162 -6.8162 -6.8161 -6.8161 -6.8030 -6.8030 -6.8028 -6.8028 -6.7788 -6.7788 -6.7786 -6.7786 -6.0557 -6.0557 -6.0552 -6.0552 -6.0242 -6.0242 -6.0239 -6.0239 -5.9815 -5.9815 -5.9815 -5.9815 -5.9223 -5.9223 -5.9221 -5.9221 -5.8344 -5.8344 -5.8341 -5.8341 -5.7803 -5.7803 -5.7802 -5.7802 -2.7687 -2.7687 -2.6910 -2.6910 -2.4499 -2.4499 -2.3531 -2.3531 2.5953 2.5953 2.7495 2.7495 4.4049 4.4049 4.5194 4.5194 5.3904 5.3904 5.4633 5.4633 5.8328 5.8328 6.2311 6.2311 6.6581 6.6581 6.7152 6.7152 6.9708 6.9708 7.0468 7.0468 7.4777 7.4777 7.8010 7.8010 9.9577 9.9577 10.0546 10.0546 10.2262 10.2262 10.2946 10.2946 10.8544 10.8544 11.1373 11.1374 11.3906 11.3906 11.5980 11.5981 11.6387 11.6387 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 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 0.4619-0.0000 ( 8676 PWs) bands (ev): -32.6709 -32.6709 -32.6709 -32.6709 -13.9765 -13.9765 -13.9764 -13.9764 -13.6236 -13.6236 -13.6235 -13.6235 -13.5718 -13.5718 -13.5718 -13.5718 -6.8885 -6.8885 -6.8874 -6.8874 -6.8277 -6.8277 -6.8260 -6.8260 -6.8150 -6.8150 -6.8145 -6.8145 -6.7781 -6.7781 -6.7772 -6.7772 -6.0866 -6.0866 -6.0844 -6.0844 -6.0337 -6.0337 -6.0322 -6.0322 -5.9788 -5.9788 -5.9782 -5.9782 -5.9049 -5.9049 -5.9046 -5.9046 -5.8451 -5.8451 -5.8434 -5.8434 -5.7492 -5.7492 -5.7485 -5.7485 -1.8004 -1.8004 -1.7083 -1.7083 -1.6570 -1.6570 -1.5574 -1.5574 2.0577 2.0577 2.2219 2.2219 2.8025 2.8025 3.0702 3.0702 4.5559 4.5559 5.0363 5.0363 5.5823 5.5823 6.0885 6.0885 6.1511 6.1511 6.2559 6.2559 6.2779 6.2779 6.4444 6.4444 6.4759 6.4759 7.1555 7.1555 9.3882 9.3882 9.4020 9.4020 9.7057 9.7057 9.7641 9.7641 10.1125 10.1125 10.5882 10.5882 11.1917 11.1917 11.4581 11.4581 11.5435 11.5435 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 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 0.0770 ( 8672 PWs) bands (ev): -32.6709 -32.6709 -32.6709 -32.6709 -13.9765 -13.9765 -13.9764 -13.9764 -13.6236 -13.6236 -13.6235 -13.6235 -13.5718 -13.5718 -13.5718 -13.5718 -6.8882 -6.8882 -6.8877 -6.8877 -6.8273 -6.8273 -6.8265 -6.8265 -6.8149 -6.8149 -6.8146 -6.8146 -6.7778 -6.7778 -6.7774 -6.7774 -6.0860 -6.0860 -6.0849 -6.0849 -6.0333 -6.0333 -6.0325 -6.0325 -5.9786 -5.9786 -5.9784 -5.9784 -5.9048 -5.9048 -5.9046 -5.9046 -5.8447 -5.8447 -5.8438 -5.8438 -5.7490 -5.7490 -5.7487 -5.7487 -1.7858 -1.7858 -1.7463 -1.7463 -1.6171 -1.6171 -1.5739 -1.5739 2.0907 2.0907 2.1705 2.1705 2.8781 2.8781 3.0094 3.0094 4.6430 4.6430 4.8639 4.8639 5.7586 5.7586 6.0067 6.0067 6.1129 6.1129 6.1784 6.1784 6.3645 6.3645 6.4425 6.4425 6.6398 6.6398 6.9758 6.9758 9.4173 9.4173 9.5077 9.5077 9.7017 9.7017 9.8777 9.8777 10.0193 10.0193 10.3025 10.3025 11.4482 11.4482 11.5441 11.5441 11.6406 11.6407 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 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 0.3464-0.0000 ( 8644 PWs) bands (ev): -32.6716 -32.6716 -32.6716 -32.6716 -13.9721 -13.9721 -13.9721 -13.9721 -13.6148 -13.6148 -13.6148 -13.6148 -13.5741 -13.5741 -13.5741 -13.5741 -6.8939 -6.8939 -6.8792 -6.8792 -6.8344 -6.8344 -6.8287 -6.8287 -6.8162 -6.8162 -6.7888 -6.7888 -6.7854 -6.7854 -6.7706 -6.7706 -6.0987 -6.0987 -6.0560 -6.0560 -6.0415 -6.0415 -6.0385 -6.0385 -5.9951 -5.9951 -5.9488 -5.9488 -5.9172 -5.9172 -5.9018 -5.9018 -5.8510 -5.8510 -5.8419 -5.8419 -5.7583 -5.7583 -5.7542 -5.7542 -2.0535 -2.0535 -1.9198 -1.9198 -1.8885 -1.8885 -1.7396 -1.7396 2.4844 2.4844 2.5564 2.5564 3.4426 3.4426 3.6016 3.6016 4.6061 4.6061 5.2419 5.2419 5.3903 5.3903 5.4100 5.4100 5.6263 5.6263 5.6911 5.6911 5.8226 5.8226 6.5117 6.5117 7.0541 7.0541 7.2243 7.2243 9.9759 9.9759 10.0860 10.0860 10.3471 10.3471 10.6662 10.6662 10.8198 10.8198 11.2229 11.2229 11.2943 11.2943 11.4957 11.4957 11.5274 11.5275 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 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 0.0770 ( 8654 PWs) bands (ev): -32.6717 -32.6717 -32.6716 -32.6716 -13.9721 -13.9721 -13.9721 -13.9721 -13.6148 -13.6148 -13.6148 -13.6148 -13.5741 -13.5741 -13.5741 -13.5741 -6.8939 -6.8939 -6.8792 -6.8792 -6.8345 -6.8345 -6.8287 -6.8287 -6.8162 -6.8162 -6.7889 -6.7889 -6.7854 -6.7854 -6.7706 -6.7706 -6.0987 -6.0987 -6.0560 -6.0560 -6.0415 -6.0415 -6.0385 -6.0385 -5.9951 -5.9951 -5.9489 -5.9489 -5.9173 -5.9173 -5.9018 -5.9018 -5.8510 -5.8510 -5.8420 -5.8420 -5.7583 -5.7583 -5.7542 -5.7542 -2.0345 -2.0345 -1.9817 -1.9817 -1.8228 -1.8228 -1.7624 -1.7624 2.5003 2.5003 2.5362 2.5362 3.4857 3.4857 3.5650 3.5650 4.6897 4.6897 4.9397 4.9397 5.4050 5.4050 5.4961 5.4961 5.6942 5.6942 5.7937 5.7937 5.9296 5.9296 6.3327 6.3327 7.0947 7.0947 7.1801 7.1801 9.9726 9.9726 10.0337 10.0337 10.5198 10.5198 10.6843 10.6843 10.9317 10.9317 11.1388 11.1388 11.2770 11.2770 11.3606 11.3606 11.6028 11.6028 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 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 0.5774-0.0000 ( 8686 PWs) bands (ev): -32.6697 -32.6697 -32.6696 -32.6696 -13.9804 -13.9804 -13.9804 -13.9804 -13.6198 -13.6198 -13.6198 -13.6198 -13.5894 -13.5894 -13.5894 -13.5894 -6.8917 -6.8917 -6.8741 -6.8741 -6.8459 -6.8459 -6.8443 -6.8443 -6.8267 -6.8267 -6.7887 -6.7887 -6.7775 -6.7775 -6.7638 -6.7638 -6.1149 -6.1149 -6.0678 -6.0678 -6.0568 -6.0568 -6.0252 -6.0252 -6.0130 -6.0130 -5.9342 -5.9342 -5.9098 -5.9098 -5.8878 -5.8878 -5.8616 -5.8616 -5.8456 -5.8456 -5.7452 -5.7452 -5.7418 -5.7418 -1.3751 -1.3751 -1.3481 -1.3481 -1.2749 -1.2749 -1.2474 -1.2474 1.8762 1.8762 1.9748 1.9748 2.6109 2.6109 2.7670 2.7670 4.5743 4.5743 4.7854 4.7854 4.9716 4.9716 5.2493 5.2493 5.4388 5.4388 5.6819 5.6819 6.1063 6.1063 6.1700 6.1700 6.1954 6.1954 6.7193 6.7193 9.6475 9.6475 10.0607 10.0607 10.1052 10.1052 10.1784 10.1784 10.8926 10.8926 11.1077 11.1077 11.3744 11.3744 11.7028 11.7028 11.7707 11.7707 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 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 0.5774 0.0770 ( 8675 PWs) bands (ev): -32.6696 -32.6696 -32.6696 -32.6696 -13.9804 -13.9804 -13.9804 -13.9804 -13.6198 -13.6198 -13.6198 -13.6198 -13.5894 -13.5894 -13.5894 -13.5894 -6.8917 -6.8917 -6.8742 -6.8742 -6.8459 -6.8459 -6.8442 -6.8442 -6.8267 -6.8267 -6.7886 -6.7886 -6.7775 -6.7775 -6.7637 -6.7637 -6.1149 -6.1149 -6.0677 -6.0677 -6.0567 -6.0567 -6.0252 -6.0252 -6.0129 -6.0129 -5.9341 -5.9341 -5.9098 -5.9098 -5.8877 -5.8877 -5.8616 -5.8616 -5.8456 -5.8456 -5.7453 -5.7453 -5.7419 -5.7419 -1.3697 -1.3697 -1.3562 -1.3562 -1.2669 -1.2669 -1.2527 -1.2527 1.8977 1.8977 1.9466 1.9466 2.6528 2.6528 2.7305 2.7305 4.6024 4.6024 4.7152 4.7152 5.0611 5.0611 5.2011 5.2011 5.4936 5.4936 5.6257 5.6257 6.0121 6.0121 6.1052 6.1052 6.4297 6.4297 6.6478 6.6478 9.7231 9.7231 9.9147 9.9147 10.1397 10.1397 10.1950 10.1950 10.9576 10.9576 11.0697 11.0697 11.4051 11.4051 11.4734 11.4734 11.8473 11.8473 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 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 8.9142 ev ! total energy = -767.44045111 Ry Harris-Foulkes estimate = -767.44045112 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.56854728 Ry hartree contribution = 181.75507573 Ry xc contribution = -226.76966120 Ry ewald contribution = -470.85731836 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaxInPx2.save init_run : 1.66s CPU 1.76s WALL ( 1 calls) electrons : 58.42s CPU 59.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.32s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 50.51s CPU 51.13s WALL ( 11 calls) sum_band : 6.32s CPU 6.43s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.60s CPU 1.61s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 230 calls) cegterg : 49.04s CPU 49.55s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.30s WALL ( 110 calls) addusdens : 0.79s CPU 0.80s WALL ( 11 calls) Called by *egterg: h_psi : 23.92s CPU 24.55s WALL ( 730 calls) s_psi : 2.72s CPU 2.66s WALL ( 730 calls) g_psi : 0.04s CPU 0.04s WALL ( 610 calls) cdiaghg : 18.50s CPU 18.58s WALL ( 710 calls) cegterg:over : 2.07s CPU 2.09s WALL ( 610 calls) cegterg:upda : 1.46s CPU 1.43s WALL ( 610 calls) cegterg:last : 0.43s CPU 0.43s WALL ( 110 calls) cdiaghg:chol : 0.82s CPU 0.86s WALL ( 710 calls) cdiaghg:inve : 0.64s CPU 0.65s WALL ( 710 calls) cdiaghg:para : 1.26s CPU 1.28s WALL ( 1420 calls) Called by h_psi: h_psi:vloc : 18.40s CPU 18.93s WALL ( 730 calls) h_psi:vnl : 5.46s CPU 5.56s WALL ( 730 calls) add_vuspsi : 3.00s CPU 2.99s WALL ( 730 calls) General routines calbec : 3.30s CPU 3.43s WALL ( 840 calls) fft : 0.13s CPU 0.15s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 20.63s CPU 21.14s WALL ( 167512 calls) interpolate : 0.07s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 13.96s CPU 14.22s WALL ( 167935 calls) PWSCF : 1m 4.84s CPU 1m 7.95s WALL This run was terminated on: 5:52:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=