Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:16 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 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 55 55 14 4601 4601 626 Max 56 56 15 4608 4608 639 Sum 3985 3985 1057 331553 331553 45473 bravais-lattice index = 14 lattice parameter (alat) = 11.8316 a.u. unit-cell volume = 2348.2180 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.831574 celldm(2)= 1.000000 celldm(3)= 1.637119 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 1.637119 ) 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 0.610829 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2036098), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2036098), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2036098), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2036098), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2036098), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 331553 G-vectors FFT dimensions: ( 80, 80, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 1156, 76) NL pseudopotentials 2.19 Mb ( 578, 248) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4605) G-vector shells 0.02 Mb ( 2230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.36 Mb ( 1156, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 63.94371, renormalised to 64.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 57.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 6.9 total cpu time spent up to now is 24.8 secs total energy = -419.15379078 Ry Harris-Foulkes estimate = -419.20063087 Ry estimated scf accuracy < 0.08267879 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 8.9 total cpu time spent up to now is 34.1 secs total energy = -419.17218000 Ry Harris-Foulkes estimate = -419.19239554 Ry estimated scf accuracy < 0.03912194 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-05, avg # of iterations = 7.0 total cpu time spent up to now is 42.3 secs total energy = -419.18100339 Ry Harris-Foulkes estimate = -419.18124440 Ry estimated scf accuracy < 0.00072725 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.14E-06, avg # of iterations = 11.2 total cpu time spent up to now is 55.0 secs total energy = -419.18062109 Ry Harris-Foulkes estimate = -419.18276617 Ry estimated scf accuracy < 0.01434183 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 9.1 total cpu time spent up to now is 65.2 secs total energy = -419.18174636 Ry Harris-Foulkes estimate = -419.18183009 Ry estimated scf accuracy < 0.00047846 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 1.1 total cpu time spent up to now is 70.7 secs total energy = -419.18176866 Ry Harris-Foulkes estimate = -419.18177592 Ry estimated scf accuracy < 0.00002264 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 7.1 total cpu time spent up to now is 79.4 secs total energy = -419.18179226 Ry Harris-Foulkes estimate = -419.18179725 Ry estimated scf accuracy < 0.00003192 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 1.0 total cpu time spent up to now is 84.9 secs total energy = -419.18178869 Ry Harris-Foulkes estimate = -419.18179305 Ry estimated scf accuracy < 0.00001249 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 4.7 total cpu time spent up to now is 92.2 secs total energy = -419.18179193 Ry Harris-Foulkes estimate = -419.18179217 Ry estimated scf accuracy < 0.00000100 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 4.2 total cpu time spent up to now is 100.4 secs total energy = -419.18179210 Ry Harris-Foulkes estimate = -419.18179218 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 4.8 total cpu time spent up to now is 107.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41493 PWs) bands (ev): -43.7641 -43.7641 -43.7635 -43.7635 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7341 -43.7341 -43.7336 -43.7336 -39.4236 -39.4236 -39.4207 -39.4207 -39.4151 -39.4151 -39.4123 -39.4123 -20.6702 -20.6702 -20.6601 -20.6601 -20.6394 -20.6394 -20.6265 -20.6265 -20.2942 -20.2942 -20.2936 -20.2936 -20.2890 -20.2890 -20.2739 -20.2739 -20.2657 -20.2657 -20.2477 -20.2477 -20.2433 -20.2433 -20.2389 -20.2389 -0.9796 -0.9796 0.1491 0.1491 0.5292 0.5292 2.8524 2.8524 2.8560 2.8560 3.0052 3.0052 3.0100 3.0100 3.0415 3.0415 3.1895 3.1895 3.1912 3.1912 3.1933 3.1933 3.1946 3.1946 3.2004 3.2004 3.2147 3.2147 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 0.0218 0.0218 0.0168 0.0168 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 0.2036 ( 41444 PWs) bands (ev): -43.7639 -43.7639 -43.7637 -43.7637 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7567 -43.7340 -43.7340 -43.7337 -43.7337 -39.4230 -39.4230 -39.4216 -39.4216 -39.4142 -39.4142 -39.4128 -39.4128 -20.6683 -20.6683 -20.6635 -20.6635 -20.6353 -20.6353 -20.6291 -20.6291 -20.2925 -20.2925 -20.2908 -20.2908 -20.2902 -20.2902 -20.2822 -20.2822 -20.2580 -20.2580 -20.2504 -20.2504 -20.2422 -20.2422 -20.2399 -20.2399 -0.8298 -0.8298 -0.3940 -0.3940 1.2873 1.2873 2.3068 2.3068 2.9218 2.9218 2.9251 2.9251 3.0874 3.0874 3.0896 3.0896 3.1351 3.1351 3.1398 3.1398 3.1959 3.1959 3.2011 3.2011 3.2019 3.2019 3.2128 3.2128 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 0.0001 0.0001 0.0001 0.0001 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 0.2887-0.0000 ( 41451 PWs) bands (ev): -43.7631 -43.7631 -43.7627 -43.7627 -43.7576 -43.7576 -43.7575 -43.7575 -43.7567 -43.7567 -43.7567 -43.7567 -43.7341 -43.7341 -43.7335 -43.7335 -39.4225 -39.4225 -39.4196 -39.4196 -39.4162 -39.4162 -39.4133 -39.4133 -20.6667 -20.6667 -20.6563 -20.6563 -20.6437 -20.6437 -20.6313 -20.6313 -20.2956 -20.2956 -20.2904 -20.2904 -20.2880 -20.2880 -20.2695 -20.2695 -20.2675 -20.2675 -20.2484 -20.2484 -20.2448 -20.2448 -20.2409 -20.2409 -0.6811 -0.6811 0.4731 0.4731 0.7469 0.7469 1.5399 1.5399 2.2901 2.2901 2.4720 2.4720 2.5952 2.5952 2.6002 2.6002 3.0249 3.0249 3.2083 3.2083 3.2263 3.2263 3.2426 3.2426 3.5968 3.5968 3.7265 3.7268 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 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 0.2887 0.2036 ( 41446 PWs) bands (ev): -43.7630 -43.7630 -43.7628 -43.7628 -43.7576 -43.7576 -43.7576 -43.7576 -43.7567 -43.7567 -43.7567 -43.7567 -43.7339 -43.7339 -43.7336 -43.7336 -39.4220 -39.4220 -39.4206 -39.4206 -39.4152 -39.4152 -39.4139 -39.4139 -20.6648 -20.6648 -20.6601 -20.6601 -20.6394 -20.6394 -20.6336 -20.6336 -20.2945 -20.2945 -20.2920 -20.2920 -20.2851 -20.2851 -20.2778 -20.2778 -20.2591 -20.2591 -20.2516 -20.2516 -20.2435 -20.2435 -20.2415 -20.2415 -0.5324 -0.5324 -0.0991 -0.0991 1.5230 1.5230 1.6569 1.6569 1.9964 1.9964 2.4625 2.4625 2.5155 2.5155 2.6629 2.6629 2.8375 2.8375 2.8477 2.8477 3.1981 3.1981 3.4580 3.4580 3.6630 3.6630 3.6815 3.6815 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 0.0624 0.0624 0.0306 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 41434 PWs) bands (ev): -43.7616 -43.7616 -43.7613 -43.7613 -43.7591 -43.7591 -43.7590 -43.7590 -43.7567 -43.7567 -43.7567 -43.7567 -43.7341 -43.7341 -43.7335 -43.7335 -39.4208 -39.4208 -39.4179 -39.4179 -39.4179 -39.4179 -39.4151 -39.4151 -20.6608 -20.6608 -20.6506 -20.6506 -20.6498 -20.6498 -20.6387 -20.6387 -20.2976 -20.2976 -20.2879 -20.2879 -20.2840 -20.2840 -20.2706 -20.2706 -20.2634 -20.2634 -20.2502 -20.2502 -20.2492 -20.2492 -20.2409 -20.2409 0.0602 0.0602 0.3330 0.3330 1.2943 1.2943 1.3355 1.3355 1.4887 1.4887 1.5112 1.5112 2.0417 2.0417 2.4744 2.4744 2.9253 2.9253 3.1723 3.1723 3.2573 3.2573 3.2975 3.2975 3.7284 3.7284 3.8928 3.8931 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 0.0001 0.0001 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 0.2036 ( 41448 PWs) bands (ev): -43.7615 -43.7615 -43.7613 -43.7613 -43.7591 -43.7591 -43.7590 -43.7590 -43.7567 -43.7567 -43.7567 -43.7567 -43.7339 -43.7339 -43.7336 -43.7336 -39.4204 -39.4204 -39.4193 -39.4193 -39.4165 -39.4165 -39.4154 -39.4154 -20.6594 -20.6594 -20.6556 -20.6556 -20.6446 -20.6446 -20.6403 -20.6403 -20.2963 -20.2963 -20.2923 -20.2923 -20.2790 -20.2790 -20.2731 -20.2731 -20.2610 -20.2610 -20.2553 -20.2553 -20.2450 -20.2450 -20.2419 -20.2419 0.2096 0.2096 0.4313 0.4313 0.7107 0.7107 0.8394 0.8394 2.1506 2.1506 2.1664 2.1664 2.3315 2.3315 2.5403 2.5403 2.6046 2.6046 2.7283 2.7283 3.0943 3.0943 3.2713 3.2713 3.5672 3.5672 4.0778 4.0778 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 41473 PWs) bands (ev): -43.7616 -43.7616 -43.7612 -43.7612 -43.7592 -43.7592 -43.7590 -43.7590 -43.7567 -43.7567 -43.7567 -43.7567 -43.7341 -43.7341 -43.7335 -43.7335 -39.4208 -39.4208 -39.4179 -39.4179 -39.4179 -39.4179 -39.4151 -39.4151 -20.6608 -20.6608 -20.6509 -20.6509 -20.6494 -20.6494 -20.6387 -20.6387 -20.2988 -20.2988 -20.2857 -20.2857 -20.2849 -20.2849 -20.2684 -20.2684 -20.2645 -20.2645 -20.2536 -20.2536 -20.2481 -20.2481 -20.2397 -20.2397 -0.1047 -0.1047 0.9498 0.9498 1.0717 1.0717 1.0938 1.0938 1.2166 1.2166 2.0149 2.0149 2.1069 2.1069 2.1558 2.1558 2.2607 2.2607 3.5434 3.5434 3.5700 3.5700 3.6153 3.6153 3.9089 3.9089 3.9292 3.9293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2036 ( 41461 PWs) bands (ev): -43.7615 -43.7615 -43.7613 -43.7613 -43.7591 -43.7591 -43.7590 -43.7590 -43.7567 -43.7567 -43.7567 -43.7567 -43.7339 -43.7339 -43.7336 -43.7336 -39.4204 -39.4204 -39.4193 -39.4193 -39.4165 -39.4165 -39.4154 -39.4154 -20.6594 -20.6594 -20.6556 -20.6556 -20.6446 -20.6446 -20.6402 -20.6402 -20.2990 -20.2990 -20.2860 -20.2860 -20.2843 -20.2843 -20.2693 -20.2693 -20.2631 -20.2631 -20.2537 -20.2537 -20.2490 -20.2490 -20.2393 -20.2393 0.0406 0.0406 0.4609 0.4609 1.1398 1.1398 1.1833 1.1833 1.5113 1.5113 1.5522 1.5522 2.0097 2.0097 2.8045 2.8045 2.8379 2.8379 3.0568 3.0568 3.5631 3.5631 3.5760 3.5760 3.6699 3.6699 3.7554 3.7554 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 0.4289 0.4289 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2036 ( 41446 PWs) bands (ev): -43.7630 -43.7630 -43.7628 -43.7628 -43.7576 -43.7576 -43.7576 -43.7576 -43.7567 -43.7567 -43.7567 -43.7567 -43.7339 -43.7339 -43.7336 -43.7336 -39.4220 -39.4220 -39.4206 -39.4206 -39.4152 -39.4152 -39.4139 -39.4139 -20.6648 -20.6648 -20.6601 -20.6601 -20.6394 -20.6394 -20.6336 -20.6336 -20.2946 -20.2946 -20.2919 -20.2919 -20.2851 -20.2851 -20.2778 -20.2778 -20.2591 -20.2591 -20.2516 -20.2516 -20.2434 -20.2434 -20.2415 -20.2415 -0.5324 -0.5324 -0.0991 -0.0991 1.5230 1.5230 1.6569 1.6569 1.9964 1.9964 2.4625 2.4625 2.5155 2.5155 2.6629 2.6629 2.8375 2.8375 2.8477 2.8477 3.1981 3.1981 3.4580 3.4580 3.6630 3.6630 3.6816 3.6816 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 0.0624 0.0624 0.0306 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8006 ev ! total energy = -419.18179213 Ry Harris-Foulkes estimate = -419.18179214 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -259.60215989 Ry hartree contribution = 120.84792369 Ry xc contribution = -76.75939292 Ry ewald contribution = -203.66750585 Ry smearing contrib. (-TS) = -0.00065715 Ry convergence has been achieved in 11 iterations Writing output data file Li2Ca.save init_run : 4.00s CPU 4.21s WALL ( 1 calls) electrons : 96.51s CPU 99.40s WALL ( 1 calls) Called by init_run: wfcinit : 3.54s CPU 3.61s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 84.16s CPU 85.89s WALL ( 12 calls) sum_band : 11.01s CPU 11.58s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 1.08s CPU 1.65s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.33s WALL ( 225 calls) cegterg : 79.85s CPU 81.48s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.58s WALL ( 108 calls) addusdens : 0.72s CPU 1.22s WALL ( 12 calls) Called by *egterg: h_psi : 55.05s CPU 55.53s WALL ( 753 calls) s_psi : 2.66s CPU 2.64s WALL ( 753 calls) g_psi : 0.07s CPU 0.11s WALL ( 636 calls) cdiaghg : 14.20s CPU 14.21s WALL ( 735 calls) cegterg:over : 3.76s CPU 3.75s WALL ( 636 calls) cegterg:upda : 4.06s CPU 4.02s WALL ( 636 calls) cegterg:last : 1.20s CPU 1.24s WALL ( 115 calls) cdiaghg:chol : 0.61s CPU 0.62s WALL ( 735 calls) cdiaghg:inve : 0.42s CPU 0.45s WALL ( 735 calls) cdiaghg:para : 0.84s CPU 0.87s WALL ( 1470 calls) Called by h_psi: h_psi:vloc : 49.00s CPU 49.46s WALL ( 753 calls) h_psi:vnl : 5.88s CPU 5.87s WALL ( 753 calls) add_vuspsi : 2.72s CPU 2.72s WALL ( 753 calls) General routines calbec : 4.08s CPU 4.07s WALL ( 861 calls) fft : 0.28s CPU 0.26s WALL ( 230 calls) fftw : 54.80s CPU 55.41s WALL ( 113692 calls) Parallel routines fft_scatter : 30.47s CPU 30.66s WALL ( 113922 calls) PWSCF : 1m47.60s CPU 1m54.49s WALL This run was terminated on: 5:50:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=