Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:34: 2 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 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 32 21 6 1456 795 126 Max 33 22 7 1462 814 133 Sum 1153 777 225 52533 28919 4623 bravais-lattice index = 14 lattice parameter (alat) = 7.2773 a.u. unit-cell volume = 686.6429 (a.u.)^3 number of atoms/cell = 4 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 = 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)= 7.277335 celldm(2)= 1.000000 celldm(3)= 1.781615 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.781615 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.561288 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cl 7.00 35.45300 Cl( 1.00) Ca 10.00 40.07800 Ca( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1403221), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2806442), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1403221), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2806442), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1403221), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2806442), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1403221), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2806442), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1403221), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2806442), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1403221), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2806442), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1403221), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2806442), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1403221), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2806442), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1403221), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2806442), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1403221), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2806442), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 52533 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 28919 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 228, 42) NL pseudopotentials 0.24 Mb ( 114, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1460) G-vector shells 0.01 Mb ( 704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 228, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 33.99028, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 8.9 total cpu time spent up to now is 10.5 secs total energy = -219.71289786 Ry Harris-Foulkes estimate = -219.77222567 Ry estimated scf accuracy < 0.09591065 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 5.0 total cpu time spent up to now is 13.4 secs total energy = -219.73136659 Ry Harris-Foulkes estimate = -219.77190845 Ry estimated scf accuracy < 0.07682936 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 3.6 total cpu time spent up to now is 15.7 secs total energy = -219.74926792 Ry Harris-Foulkes estimate = -219.75008849 Ry estimated scf accuracy < 0.00239309 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.04E-06, avg # of iterations = 9.1 total cpu time spent up to now is 19.8 secs total energy = -219.75112653 Ry Harris-Foulkes estimate = -219.75123648 Ry estimated scf accuracy < 0.00052223 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 6.1 total cpu time spent up to now is 22.4 secs total energy = -219.75119029 Ry Harris-Foulkes estimate = -219.75119648 Ry estimated scf accuracy < 0.00003533 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 4.6 total cpu time spent up to now is 25.5 secs total energy = -219.75121230 Ry Harris-Foulkes estimate = -219.75121748 Ry estimated scf accuracy < 0.00001053 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 2.1 total cpu time spent up to now is 27.3 secs total energy = -219.75121257 Ry Harris-Foulkes estimate = -219.75121330 Ry estimated scf accuracy < 0.00000123 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 4.7 total cpu time spent up to now is 30.5 secs total energy = -219.75121398 Ry Harris-Foulkes estimate = -219.75121480 Ry estimated scf accuracy < 0.00000149 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 2.2 total cpu time spent up to now is 32.4 secs total energy = -219.75121405 Ry Harris-Foulkes estimate = -219.75121413 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 4.1 total cpu time spent up to now is 35.5 secs total energy = -219.75121429 Ry Harris-Foulkes estimate = -219.75121433 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 37.1 secs total energy = -219.75121422 Ry Harris-Foulkes estimate = -219.75121429 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 3.4 total cpu time spent up to now is 39.7 secs total energy = -219.75121425 Ry Harris-Foulkes estimate = -219.75121430 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 1.9 total cpu time spent up to now is 41.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3619 PWs) bands (ev): -34.1968 -34.1968 -34.1372 -34.1372 -15.5142 -15.5142 -15.3654 -15.3654 -15.1612 -15.1612 -15.1070 -15.1070 -15.0065 -15.0065 -14.9521 -14.9521 -9.5574 -9.5574 -9.2630 -9.2630 1.3693 1.3693 2.5551 2.5551 2.6205 2.6205 2.7012 2.7012 2.8991 2.8991 2.9741 2.9741 6.6761 6.6761 7.3845 7.3845 9.4001 9.4001 9.8197 9.8197 9.9517 9.9517 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 = 0.0000 0.0000 0.1403 ( 3632 PWs) bands (ev): -34.1967 -34.1967 -34.1373 -34.1373 -15.5134 -15.5134 -15.3668 -15.3668 -15.1602 -15.1602 -15.1069 -15.1069 -15.0084 -15.0084 -14.9522 -14.9522 -9.5239 -9.5239 -9.2918 -9.2918 1.4494 1.4494 2.3067 2.3067 2.5970 2.5970 2.6753 2.6753 2.9186 2.9186 3.0002 3.0002 7.1078 7.1078 7.4172 7.4172 9.3045 9.3046 9.9792 9.9832 10.0231 10.0231 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 = 0.0000 0.0000-0.2806 ( 3596 PWs) bands (ev): -34.1967 -34.1967 -34.1373 -34.1373 -15.5126 -15.5126 -15.3680 -15.3680 -15.1590 -15.1590 -15.1067 -15.1067 -15.0102 -15.0102 -14.9521 -14.9521 -9.4778 -9.4778 -9.3332 -9.3332 1.6029 1.6029 2.0011 2.0011 2.5754 2.5754 2.6530 2.6530 2.9383 2.9383 3.0227 3.0227 7.4524 7.4524 7.6313 7.6313 9.2101 9.2102 9.6203 9.6203 10.0076 10.0077 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3583 PWs) bands (ev): -34.1926 -34.1926 -34.1389 -34.1389 -15.5157 -15.5157 -15.3871 -15.3871 -15.1539 -15.1539 -15.1168 -15.1168 -15.0050 -15.0050 -14.9654 -14.9654 -9.5060 -9.5060 -9.2417 -9.2417 1.4821 1.4821 2.2387 2.2387 2.5467 2.5467 2.6569 2.6569 2.7317 2.7317 2.9046 2.9046 7.0512 7.0512 7.5943 7.5943 9.5553 9.5553 9.6270 9.6270 9.7568 9.7568 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 = 0.0000 0.1429 0.1403 ( 3611 PWs) bands (ev): -34.1926 -34.1926 -34.1389 -34.1389 -15.5153 -15.5153 -15.3885 -15.3885 -15.1530 -15.1530 -15.1170 -15.1170 -15.0063 -15.0063 -14.9654 -14.9654 -9.4766 -9.4766 -9.2662 -9.2662 1.5290 1.5290 2.0658 2.0658 2.5671 2.5671 2.6347 2.6347 2.7131 2.7131 2.9292 2.9292 7.3439 7.3439 7.6255 7.6255 9.5524 9.5524 9.6227 9.6227 9.7954 9.7955 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2806 ( 3620 PWs) bands (ev): -34.1926 -34.1926 -34.1390 -34.1390 -15.5148 -15.5148 -15.3899 -15.3899 -15.1521 -15.1521 -15.1172 -15.1172 -15.0076 -15.0076 -14.9654 -14.9654 -9.4370 -9.4370 -9.3008 -9.3008 1.6639 1.6639 1.8067 1.8067 2.5850 2.5850 2.6395 2.6395 2.6795 2.6795 2.9506 2.9506 7.6429 7.6429 7.6724 7.6724 9.5056 9.5056 9.6003 9.6004 9.8380 9.8380 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 0.9998 0.9998 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3602 PWs) bands (ev): -34.1816 -34.1816 -34.1444 -34.1444 -15.5205 -15.5205 -15.4381 -15.4381 -15.1474 -15.1474 -15.1244 -15.1244 -15.0158 -15.0158 -14.9821 -14.9821 -9.3824 -9.3824 -9.2008 -9.2008 1.7005 1.7005 1.7824 1.7824 1.8970 1.8970 2.6571 2.6571 2.6996 2.6996 2.8201 2.8201 7.7031 7.7031 7.8573 7.8573 9.5090 9.5090 9.5845 9.5845 9.6734 9.6734 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 0.9835 0.9835 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1403 ( 3614 PWs) bands (ev): -34.1816 -34.1816 -34.1444 -34.1444 -15.5207 -15.5207 -15.4393 -15.4393 -15.1470 -15.1470 -15.1249 -15.1249 -15.0155 -15.0155 -14.9821 -14.9821 -9.3628 -9.3628 -9.2149 -9.2149 1.4920 1.4920 1.7312 1.7312 2.1147 2.1147 2.6310 2.6310 2.6974 2.6974 2.8395 2.8395 7.6448 7.6448 7.9178 7.9178 9.5987 9.5987 9.6489 9.6489 9.8332 9.8332 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2806 ( 3630 PWs) bands (ev): -34.1816 -34.1816 -34.1444 -34.1444 -15.5209 -15.5209 -15.4405 -15.4405 -15.1465 -15.1465 -15.1254 -15.1254 -15.0152 -15.0152 -14.9822 -14.9822 -9.3379 -9.3379 -9.2344 -9.2344 1.3959 1.3959 1.6445 1.6445 2.2776 2.2776 2.6086 2.6086 2.6734 2.6734 2.8552 2.8552 7.6717 7.6717 7.8691 7.8691 9.6795 9.6795 9.7244 9.7245 10.1159 10.1159 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 0.9983 0.9983 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3616 PWs) bands (ev): -34.1674 -34.1674 -34.1541 -34.1541 -15.5179 -15.5179 -15.4897 -15.4897 -15.1434 -15.1434 -15.1299 -15.1299 -15.0159 -15.0159 -14.9977 -14.9977 -9.2571 -9.2571 -9.1926 -9.1926 1.3637 1.3637 1.4152 1.4152 2.1897 2.1897 2.5256 2.5256 2.6775 2.6775 2.7299 2.7299 7.8662 7.8662 7.9201 7.9201 9.7342 9.7342 9.7684 9.7685 9.7762 9.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1403 ( 3621 PWs) bands (ev): -34.1674 -34.1674 -34.1542 -34.1542 -15.5185 -15.5185 -15.4906 -15.4906 -15.1434 -15.1434 -15.1304 -15.1304 -15.0150 -15.0150 -14.9973 -14.9973 -9.2487 -9.2487 -9.1951 -9.1951 1.2454 1.2454 1.3491 1.3491 2.3135 2.3135 2.5765 2.5765 2.6679 2.6679 2.7392 2.7392 7.7266 7.7266 7.8538 7.8538 9.8176 9.8177 9.9776 9.9777 10.1766 10.1774 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 0.9137 0.9137 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2806 ( 3618 PWs) bands (ev): -34.1674 -34.1674 -34.1542 -34.1542 -15.5191 -15.5191 -15.4916 -15.4916 -15.1434 -15.1434 -15.1308 -15.1308 -15.0142 -15.0142 -14.9969 -14.9969 -9.2389 -9.2389 -9.1992 -9.1992 1.1561 1.1561 1.2809 1.2809 2.4238 2.4238 2.6108 2.6108 2.6630 2.6630 2.7467 2.7467 7.6489 7.6489 7.7669 7.7669 9.9156 9.9156 10.0881 10.0881 10.3116 10.3119 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 0.9997 0.9997 0.3532 0.3532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3589 PWs) bands (ev): -34.1887 -34.1887 -34.1403 -34.1403 -15.5159 -15.5159 -15.4031 -15.4031 -15.1568 -15.1568 -15.1204 -15.1204 -15.0090 -15.0090 -14.9733 -14.9733 -9.4626 -9.4626 -9.2245 -9.2245 1.5834 1.5834 2.2264 2.2264 2.3805 2.3805 2.4081 2.4081 2.7103 2.7103 2.7835 2.7835 7.2930 7.2930 7.7415 7.7415 9.5132 9.5132 9.8584 9.8586 9.9143 9.9148 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 0.7792 0.7792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1403 ( 3606 PWs) bands (ev): -34.1887 -34.1887 -34.1404 -34.1404 -15.5156 -15.5156 -15.4044 -15.4044 -15.1564 -15.1564 -15.1204 -15.1204 -15.0097 -15.0097 -14.9734 -14.9734 -9.4363 -9.4363 -9.2456 -9.2456 1.6014 1.6014 2.0283 2.0283 2.3602 2.3602 2.5076 2.5076 2.7222 2.7222 2.7752 2.7752 7.5042 7.5042 7.7675 7.7675 9.5899 9.5899 9.9017 9.9021 9.9579 9.9637 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 0.3435 0.3435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2806 ( 3614 PWs) bands (ev): -34.1887 -34.1887 -34.1404 -34.1404 -15.5153 -15.5153 -15.4056 -15.4056 -15.1560 -15.1560 -15.1204 -15.1204 -15.0103 -15.0103 -14.9735 -14.9735 -9.4015 -9.4015 -9.2752 -9.2752 1.7021 1.7021 1.7844 1.7844 2.3450 2.3450 2.5834 2.5834 2.7224 2.7224 2.7650 2.7650 7.7096 7.7096 7.7943 7.7943 9.6712 9.6712 9.8108 9.8108 10.0044 10.0044 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 0.9736 0.9736 0.0679 0.0679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3610 PWs) bands (ev): -34.1786 -34.1786 -34.1450 -34.1450 -15.5178 -15.5178 -15.4443 -15.4443 -15.1670 -15.1670 -15.1141 -15.1141 -15.0305 -15.0305 -14.9815 -14.9815 -9.3574 -9.3574 -9.1924 -9.1924 1.7630 1.7630 1.8022 1.8022 1.9551 1.9551 2.4040 2.4040 2.6062 2.6062 2.7026 2.7026 7.6891 7.6891 7.8917 7.8917 9.5587 9.5587 9.6739 9.6740 9.8014 9.8014 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 0.9940 0.9940 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1403 ( 3610 PWs) bands (ev): -34.1785 -34.1785 -34.1451 -34.1451 -15.5180 -15.5180 -15.4453 -15.4453 -15.1672 -15.1672 -15.1141 -15.1141 -15.0301 -15.0301 -14.9815 -14.9815 -9.3391 -9.3391 -9.2051 -9.2051 1.5899 1.5899 1.7250 1.7250 2.1478 2.1478 2.3782 2.3782 2.6261 2.6261 2.7098 2.7098 7.6862 7.6862 7.9338 7.9338 9.6586 9.6586 9.8493 9.8493 9.9936 9.9936 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2806 ( 3614 PWs) bands (ev): -34.1785 -34.1785 -34.1451 -34.1451 -15.5180 -15.5180 -15.4463 -15.4463 -15.1674 -15.1674 -15.1141 -15.1141 -15.0297 -15.0297 -14.9815 -14.9815 -9.3159 -9.3159 -9.2227 -9.2227 1.5062 1.5062 1.6374 1.6374 2.2913 2.2913 2.3336 2.3336 2.6458 2.6458 2.7072 2.7072 7.7065 7.7065 7.9429 7.9429 9.7591 9.7591 10.0359 10.0359 10.2155 10.2157 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 0.9789 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3623 PWs) bands (ev): -34.1656 -34.1656 -34.1536 -34.1536 -15.5156 -15.5156 -15.4875 -15.4875 -15.1714 -15.1714 -15.1067 -15.1067 -15.0436 -15.0436 -14.9905 -14.9905 -9.2488 -9.2488 -9.1898 -9.1898 1.4367 1.4367 1.4661 1.4661 2.2099 2.2099 2.4682 2.4682 2.5094 2.5094 2.5829 2.5829 7.8033 7.8033 7.8245 7.8245 9.6571 9.6571 9.8324 9.8324 9.9798 9.9798 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 0.0363 0.0363 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1403 ( 3620 PWs) bands (ev): -34.1656 -34.1656 -34.1536 -34.1536 -15.5161 -15.5161 -15.4882 -15.4882 -15.1717 -15.1717 -15.1070 -15.1070 -15.0429 -15.0429 -14.9900 -14.9900 -9.2406 -9.2406 -9.1921 -9.1921 1.3358 1.3358 1.3971 1.3971 2.3098 2.3098 2.4745 2.4745 2.5330 2.5330 2.5945 2.5945 7.7245 7.7245 7.8294 7.8294 9.8028 9.8028 10.0614 10.0614 10.2305 10.2306 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 0.9249 0.9249 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2806 ( 3622 PWs) bands (ev): -34.1656 -34.1656 -34.1536 -34.1536 -15.5166 -15.5166 -15.4890 -15.4890 -15.1721 -15.1721 -15.1073 -15.1073 -15.0422 -15.0422 -14.9896 -14.9896 -9.2309 -9.2309 -9.1959 -9.1959 1.2559 1.2559 1.3301 1.3301 2.4000 2.4000 2.4612 2.4612 2.5580 2.5580 2.6104 2.6104 7.6885 7.6885 7.8135 7.8135 9.8885 9.8885 10.1477 10.1477 10.4606 10.4607 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 0.9943 0.9943 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3627 PWs) bands (ev): -34.1707 -34.1707 -34.1475 -34.1475 -15.5145 -15.5145 -15.4644 -15.4644 -15.1876 -15.1876 -15.1018 -15.1018 -15.0593 -15.0593 -14.9870 -14.9870 -9.2953 -9.2953 -9.1789 -9.1789 1.7071 1.7071 1.8738 1.8738 1.9960 1.9960 2.1337 2.1337 2.3257 2.3257 2.5967 2.5967 7.6425 7.6425 7.9058 7.9058 9.3648 9.3648 9.9425 9.9425 10.1106 10.1106 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1403 ( 3622 PWs) bands (ev): -34.1707 -34.1707 -34.1475 -34.1475 -15.5146 -15.5146 -15.4650 -15.4650 -15.1882 -15.1882 -15.1018 -15.1018 -15.0588 -15.0588 -14.9869 -14.9869 -9.2813 -9.2813 -9.1872 -9.1872 1.6279 1.6279 1.8232 1.8232 1.8868 1.8868 2.2906 2.2906 2.3407 2.3407 2.5988 2.5988 7.6845 7.6845 7.9560 7.9560 9.5792 9.5792 10.1522 10.1522 10.3383 10.3384 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2806 ( 3618 PWs) bands (ev): -34.1707 -34.1707 -34.1475 -34.1475 -15.5147 -15.5147 -15.4656 -15.4656 -15.1887 -15.1887 -15.1019 -15.1019 -15.0583 -15.0583 -14.9868 -14.9868 -9.2635 -9.2635 -9.1991 -9.1991 1.5584 1.5584 1.7508 1.7508 1.8645 1.8645 2.3390 2.3390 2.3918 2.3918 2.5996 2.5996 7.7261 7.7261 8.0081 8.0081 9.8850 9.8850 10.2058 10.2058 10.6997 10.7001 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 0.9162 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3620 PWs) bands (ev): -34.1611 -34.1611 -34.1528 -34.1528 -15.5129 -15.5129 -15.4886 -15.4886 -15.1908 -15.1908 -15.0935 -15.0935 -15.0774 -15.0774 -14.9976 -14.9976 -9.2278 -9.2278 -9.1856 -9.1856 1.5414 1.5414 1.5804 1.5804 2.1192 2.1192 2.1951 2.1951 2.3381 2.3381 2.4694 2.4694 7.6597 7.6597 7.7946 7.7946 9.4756 9.4756 9.7986 9.7986 10.5845 10.5845 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 0.9993 0.9993 0.0664 0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1403 ( 3626 PWs) bands (ev): -34.1611 -34.1611 -34.1528 -34.1528 -15.5132 -15.5132 -15.4890 -15.4890 -15.1914 -15.1914 -15.0933 -15.0933 -15.0776 -15.0776 -14.9974 -14.9974 -9.2207 -9.2207 -9.1867 -9.1867 1.4799 1.4799 1.5289 1.5289 2.0987 2.0987 2.2208 2.2208 2.3783 2.3783 2.4686 2.4686 7.7057 7.7057 7.8437 7.8437 9.7367 9.7367 10.0882 10.0882 10.6047 10.6047 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 0.9801 0.9801 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2806 ( 3622 PWs) bands (ev): -34.1611 -34.1611 -34.1528 -34.1528 -15.5134 -15.5134 -15.4893 -15.4893 -15.1919 -15.1919 -15.0932 -15.0932 -15.0777 -15.0777 -14.9971 -14.9971 -9.2122 -9.2122 -9.1892 -9.1892 1.4233 1.4233 1.4817 1.4817 2.0842 2.0842 2.2366 2.2366 2.4088 2.4088 2.4730 2.4730 7.7587 7.7587 7.8977 7.8977 10.0603 10.0603 10.2232 10.2232 10.8881 10.8910 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 0.4993 0.4993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3611 PWs) bands (ev): -34.1563 -34.1563 -34.1533 -34.1533 -15.5113 -15.5113 -15.4990 -15.4990 -15.1815 -15.1815 -15.1293 -15.1293 -15.0583 -15.0583 -15.0170 -15.0170 -9.2043 -9.2043 -9.1889 -9.1889 1.5357 1.5357 1.5728 1.5728 2.0183 2.0183 2.0734 2.0734 2.3585 2.3585 2.3997 2.3997 7.7026 7.7026 7.7959 7.7959 9.3795 9.3795 9.5214 9.5214 11.1841 11.1847 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 0.9840 0.9840 0.0611 0.0611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1403 ( 3610 PWs) bands (ev): -34.1563 -34.1563 -34.1533 -34.1533 -15.5114 -15.5114 -15.4990 -15.4990 -15.1819 -15.1819 -15.1292 -15.1292 -15.0587 -15.0587 -15.0171 -15.0171 -9.1997 -9.1997 -9.1875 -9.1875 1.5029 1.5029 1.5572 1.5572 2.0098 2.0098 2.0873 2.0873 2.3403 2.3403 2.3634 2.3634 7.7717 7.7717 7.8559 7.8559 9.7243 9.7243 9.8820 9.8820 11.1152 11.1153 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 0.2774 0.2774 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2806 ( 3634 PWs) bands (ev): -34.1563 -34.1563 -34.1533 -34.1533 -15.5116 -15.5116 -15.4991 -15.4991 -15.1824 -15.1824 -15.1291 -15.1291 -15.0593 -15.0593 -15.0172 -15.0172 -9.1945 -9.1945 -9.1867 -9.1867 1.4716 1.4716 1.5424 1.5424 1.9953 1.9953 2.1007 2.1007 2.3179 2.3179 2.3382 2.3382 7.8449 7.8449 7.9188 7.9188 10.2595 10.2595 10.3004 10.3004 11.0860 11.0862 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7587 ev ! total energy = -219.75121426 Ry Harris-Foulkes estimate = -219.75121426 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.78178996 Ry hartree contribution = 47.10801078 Ry xc contribution = -46.12813999 Ry ewald contribution = -146.94888607 Ry smearing contrib. (-TS) = -0.00040902 Ry convergence has been achieved in 13 iterations Writing output data file CaCl.save init_run : 0.80s CPU 0.93s WALL ( 1 calls) electrons : 36.49s CPU 38.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.61s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.78s CPU 32.68s WALL ( 14 calls) sum_band : 4.74s CPU 4.81s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.03s WALL ( 14 calls) newd : 0.95s CPU 0.97s WALL ( 14 calls) mix_rho : 0.02s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 870 calls) cegterg : 28.96s CPU 29.44s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.72s WALL ( 420 calls) addusdens : 0.56s CPU 0.57s WALL ( 14 calls) Called by *egterg: h_psi : 13.84s CPU 14.22s WALL ( 2424 calls) s_psi : 1.32s CPU 1.33s WALL ( 2424 calls) g_psi : 0.07s CPU 0.05s WALL ( 1974 calls) cdiaghg : 11.31s CPU 11.48s WALL ( 2364 calls) cegterg:over : 0.94s CPU 0.94s WALL ( 1974 calls) cegterg:upda : 0.85s CPU 0.87s WALL ( 1974 calls) cegterg:last : 0.28s CPU 0.26s WALL ( 435 calls) cdiaghg:chol : 0.73s CPU 0.65s WALL ( 2364 calls) cdiaghg:inve : 0.32s CPU 0.35s WALL ( 2364 calls) cdiaghg:para : 0.73s CPU 0.67s WALL ( 4728 calls) Called by h_psi: h_psi:vloc : 10.93s CPU 11.24s WALL ( 2424 calls) h_psi:vnl : 2.84s CPU 2.94s WALL ( 2424 calls) add_vuspsi : 1.35s CPU 1.54s WALL ( 2424 calls) General routines calbec : 1.82s CPU 1.76s WALL ( 2844 calls) fft : 0.10s CPU 0.08s WALL ( 428 calls) ffts : 0.01s CPU 0.01s WALL ( 112 calls) fftw : 11.99s CPU 12.30s WALL ( 246300 calls) interpolate : 0.02s CPU 0.03s WALL ( 112 calls) Parallel routines fft_scatter : 6.36s CPU 6.48s WALL ( 246840 calls) PWSCF : 39.97s CPU 44.26s WALL This run was terminated on: 16:34:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=