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 4599 4599 626 Max 56 56 15 4608 4608 637 Sum 3985 3985 1069 331313 331313 45473 bravais-lattice index = 14 lattice parameter (alat) = 11.8448 a.u. unit-cell volume = 2346.3539 (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)= 11.844802 celldm(2)= 1.000000 celldm(3)= 1.630345 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 1.630345 ) 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 0.613367 ) 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 0.2044558), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2044558), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2044558), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2044558), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2044558), 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: 331313 G-vectors FFT dimensions: ( 80, 80, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 1198, 76) NL pseudopotentials 2.27 Mb ( 599, 248) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4608) G-vector shells 0.02 Mb ( 2232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.56 Mb ( 1198, 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 7.6 secs per-process dynamical memory: 58.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 7.2 total cpu time spent up to now is 23.1 secs total energy = -418.63008810 Ry Harris-Foulkes estimate = -418.83052151 Ry estimated scf accuracy < 0.33967485 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 4.3 total cpu time spent up to now is 29.4 secs total energy = -418.68553490 Ry Harris-Foulkes estimate = -418.78223032 Ry estimated scf accuracy < 0.20065538 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 3.0 total cpu time spent up to now is 35.1 secs total energy = -418.73154529 Ry Harris-Foulkes estimate = -418.73496459 Ry estimated scf accuracy < 0.00860492 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.34E-05, avg # of iterations = 8.4 total cpu time spent up to now is 44.9 secs total energy = -418.73609811 Ry Harris-Foulkes estimate = -418.73811389 Ry estimated scf accuracy < 0.00602206 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-06, avg # of iterations = 8.9 total cpu time spent up to now is 52.4 secs total energy = -418.73576927 Ry Harris-Foulkes estimate = -418.73945969 Ry estimated scf accuracy < 0.02984291 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-06, avg # of iterations = 3.6 total cpu time spent up to now is 57.8 secs total energy = -418.73752922 Ry Harris-Foulkes estimate = -418.73755165 Ry estimated scf accuracy < 0.00006621 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 7.1 total cpu time spent up to now is 67.6 secs total energy = -418.73765765 Ry Harris-Foulkes estimate = -418.73769644 Ry estimated scf accuracy < 0.00024066 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.7 total cpu time spent up to now is 72.8 secs total energy = -418.73764258 Ry Harris-Foulkes estimate = -418.73766324 Ry estimated scf accuracy < 0.00006654 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 5.0 total cpu time spent up to now is 80.2 secs total energy = -418.73766034 Ry Harris-Foulkes estimate = -418.73767339 Ry estimated scf accuracy < 0.00005172 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-08, avg # of iterations = 1.2 total cpu time spent up to now is 85.0 secs total energy = -418.73765991 Ry Harris-Foulkes estimate = -418.73766234 Ry estimated scf accuracy < 0.00001178 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 5.7 total cpu time spent up to now is 91.8 secs total energy = -418.73766465 Ry Harris-Foulkes estimate = -418.73766523 Ry estimated scf accuracy < 0.00000248 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 3.4 total cpu time spent up to now is 97.5 secs total energy = -418.73766482 Ry Harris-Foulkes estimate = -418.73766497 Ry estimated scf accuracy < 0.00000110 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 6.0 total cpu time spent up to now is 104.0 secs total energy = -418.73766494 Ry Harris-Foulkes estimate = -418.73766498 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 3.4 total cpu time spent up to now is 109.5 secs total energy = -418.73766496 Ry Harris-Foulkes estimate = -418.73766497 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 5.4 total cpu time spent up to now is 115.7 secs total energy = -418.73766495 Ry Harris-Foulkes estimate = -418.73766497 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 5.8 total cpu time spent up to now is 121.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41481 PWs) bands (ev): -44.2611 -44.2611 -44.2610 -44.2610 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4636 -39.4636 -39.4614 -39.4614 -39.4550 -39.4550 -39.4528 -39.4528 -20.7558 -20.7558 -20.7451 -20.7451 -20.7225 -20.7225 -20.7089 -20.7089 -20.3946 -20.3946 -20.3910 -20.3910 -20.3673 -20.3673 -20.3496 -20.3496 -20.3439 -20.3439 -20.3405 -20.3405 -20.3298 -20.3298 -20.3143 -20.3143 -0.9216 -0.9216 0.0780 0.0780 0.6661 0.6661 2.1076 2.1076 2.2053 2.2053 2.5416 2.5416 2.5426 2.5426 3.0431 3.0431 3.0447 3.0448 3.0842 3.0842 3.0948 3.0948 3.1739 3.1739 3.3904 3.3904 3.4003 3.4003 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 0.9936 0.9936 0.9931 0.9931 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 0.2045 ( 41396 PWs) bands (ev): -44.2611 -44.2611 -44.2610 -44.2610 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4631 -39.4631 -39.4620 -39.4620 -39.4544 -39.4544 -39.4533 -39.4533 -20.7538 -20.7538 -20.7487 -20.7487 -20.7182 -20.7182 -20.7117 -20.7117 -20.3937 -20.3937 -20.3919 -20.3919 -20.3640 -20.3640 -20.3557 -20.3557 -20.3430 -20.3430 -20.3413 -20.3413 -20.3243 -20.3243 -20.3171 -20.3171 -0.7781 -0.7781 -0.3682 -0.3682 1.3022 1.3022 2.0125 2.0125 2.2434 2.2434 2.5560 2.5560 2.6153 2.6153 2.6154 2.6154 2.8098 2.8098 2.8121 2.8121 3.2882 3.2882 3.2980 3.2980 3.3854 3.3854 3.3960 3.3960 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 0.9819 0.9819 0.4084 0.4084 0.4062 0.4062 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 ( 41431 PWs) bands (ev): -44.2601 -44.2601 -44.2601 -44.2601 -44.2540 -44.2540 -44.2540 -44.2540 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4625 -39.4625 -39.4603 -39.4603 -39.4561 -39.4561 -39.4539 -39.4539 -20.7520 -20.7520 -20.7410 -20.7410 -20.7272 -20.7272 -20.7141 -20.7141 -20.3898 -20.3898 -20.3868 -20.3868 -20.3694 -20.3694 -20.3527 -20.3527 -20.3497 -20.3497 -20.3422 -20.3422 -20.3240 -20.3240 -20.3147 -20.3147 -0.6300 -0.6300 0.4039 0.4039 0.8219 0.8219 1.4844 1.4844 1.9157 1.9157 2.4575 2.4575 2.4822 2.4822 2.5410 2.5410 2.6419 2.6419 2.9462 2.9462 3.1340 3.1340 3.1630 3.1630 3.4059 3.4059 3.6484 3.6484 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 0.9999 0.9999 0.9939 0.9939 0.0892 0.0892 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 0.2045 ( 41402 PWs) bands (ev): -44.2601 -44.2601 -44.2600 -44.2600 -44.2540 -44.2540 -44.2540 -44.2540 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4620 -39.4620 -39.4610 -39.4610 -39.4554 -39.4554 -39.4543 -39.4543 -20.7501 -20.7501 -20.7450 -20.7450 -20.7227 -20.7227 -20.7166 -20.7166 -20.3893 -20.3893 -20.3877 -20.3877 -20.3662 -20.3662 -20.3588 -20.3588 -20.3463 -20.3463 -20.3433 -20.3433 -20.3212 -20.3212 -20.3167 -20.3167 -0.4870 -0.4870 -0.0763 -0.0763 1.3978 1.3978 1.6467 1.6467 1.8194 1.8194 2.2853 2.2853 2.3311 2.3311 2.6031 2.6031 2.6063 2.6063 2.7781 2.7781 3.1123 3.1123 3.3279 3.3280 3.3643 3.3643 3.5637 3.5637 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 0.6293 0.6293 0.5714 0.5714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 41398 PWs) bands (ev): -44.2586 -44.2586 -44.2586 -44.2586 -44.2555 -44.2555 -44.2554 -44.2554 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4607 -39.4607 -39.4585 -39.4585 -39.4579 -39.4579 -39.4557 -39.4557 -20.7457 -20.7457 -20.7346 -20.7346 -20.7341 -20.7341 -20.7221 -20.7221 -20.3849 -20.3849 -20.3792 -20.3792 -20.3713 -20.3713 -20.3633 -20.3633 -20.3516 -20.3516 -20.3419 -20.3419 -20.3208 -20.3208 -20.3150 -20.3150 0.0703 0.0703 0.3373 0.3373 1.2444 1.2444 1.3891 1.3891 1.3987 1.3987 1.4808 1.4808 2.0782 2.0782 2.5333 2.5333 2.6127 2.6127 2.8691 2.8691 3.2342 3.2343 3.2440 3.2440 3.5318 3.5319 3.6495 3.6495 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 0.9965 0.9965 0.4559 0.4559 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 0.2045 ( 41414 PWs) bands (ev): -44.2586 -44.2586 -44.2586 -44.2586 -44.2555 -44.2555 -44.2555 -44.2555 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4604 -39.4604 -39.4595 -39.4595 -39.4569 -39.4569 -39.4560 -39.4560 -20.7442 -20.7442 -20.7401 -20.7401 -20.7284 -20.7284 -20.7238 -20.7238 -20.3840 -20.3840 -20.3813 -20.3813 -20.3688 -20.3688 -20.3648 -20.3648 -20.3493 -20.3493 -20.3445 -20.3445 -20.3190 -20.3190 -20.3162 -20.3162 0.2064 0.2064 0.4065 0.4065 0.7568 0.7568 0.8899 0.8899 1.8628 1.8628 2.1130 2.1130 2.3019 2.3019 2.3473 2.3473 2.5918 2.5918 2.7436 2.7436 3.1700 3.1700 3.2814 3.2814 3.4219 3.4219 3.5601 3.5602 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 0.7952 0.7952 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 41435 PWs) bands (ev): -44.2586 -44.2586 -44.2586 -44.2586 -44.2555 -44.2555 -44.2554 -44.2554 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4607 -39.4607 -39.4585 -39.4585 -39.4579 -39.4579 -39.4557 -39.4557 -20.7457 -20.7457 -20.7351 -20.7351 -20.7336 -20.7336 -20.7221 -20.7221 -20.3859 -20.3859 -20.3796 -20.3796 -20.3685 -20.3685 -20.3627 -20.3627 -20.3547 -20.3547 -20.3406 -20.3406 -20.3218 -20.3218 -20.3142 -20.3142 -0.0781 -0.0781 0.8074 0.8074 1.0275 1.0275 1.0353 1.0353 1.4552 1.4552 2.0419 2.0419 2.0851 2.0851 2.1067 2.1067 2.2226 2.2226 3.0168 3.0168 3.0564 3.0564 3.5283 3.5283 3.5648 3.5648 3.7926 3.7926 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 0.2045 ( 41441 PWs) bands (ev): -44.2586 -44.2586 -44.2586 -44.2586 -44.2555 -44.2555 -44.2554 -44.2554 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4604 -39.4604 -39.4595 -39.4595 -39.4569 -39.4569 -39.4560 -39.4560 -20.7442 -20.7442 -20.7401 -20.7401 -20.7284 -20.7284 -20.7238 -20.7238 -20.3861 -20.3861 -20.3797 -20.3797 -20.3669 -20.3669 -20.3638 -20.3638 -20.3545 -20.3545 -20.3411 -20.3411 -20.3212 -20.3212 -20.3146 -20.3146 0.0602 0.0602 0.4456 0.4456 1.1080 1.1080 1.1296 1.1296 1.5450 1.5450 1.5952 1.5952 2.0209 2.0209 2.6599 2.6599 2.6784 2.6784 2.8452 2.8452 3.0482 3.0482 3.2263 3.2263 3.5920 3.5920 3.7363 3.7363 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 0.0254 0.0254 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2045 ( 41402 PWs) bands (ev): -44.2601 -44.2601 -44.2600 -44.2600 -44.2540 -44.2540 -44.2540 -44.2540 -44.2530 -44.2530 -44.2530 -44.2530 -43.7331 -43.7331 -43.7330 -43.7330 -39.4620 -39.4620 -39.4610 -39.4610 -39.4554 -39.4554 -39.4543 -39.4543 -20.7501 -20.7501 -20.7450 -20.7450 -20.7227 -20.7227 -20.7166 -20.7166 -20.3893 -20.3893 -20.3878 -20.3878 -20.3662 -20.3662 -20.3588 -20.3588 -20.3463 -20.3463 -20.3433 -20.3433 -20.3212 -20.3212 -20.3167 -20.3167 -0.4870 -0.4870 -0.0763 -0.0763 1.3978 1.3978 1.6467 1.6467 1.8194 1.8194 2.2853 2.2853 2.3311 2.3311 2.6031 2.6031 2.6063 2.6063 2.7781 2.7781 3.1123 3.1123 3.3279 3.3279 3.3643 3.3643 3.5637 3.5637 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 0.6293 0.6293 0.5715 0.5715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6103 ev ! total energy = -418.73766496 Ry Harris-Foulkes estimate = -418.73766497 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.15642438 Ry hartree contribution = 132.52639322 Ry xc contribution = -77.11456768 Ry ewald contribution = -190.99189174 Ry smearing contrib. (-TS) = -0.00117439 Ry convergence has been achieved in 16 iterations Writing output data file Li2Ca.save init_run : 3.61s CPU 3.75s WALL ( 1 calls) electrons : 109.80s CPU 114.41s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 3.20s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 94.24s CPU 97.21s WALL ( 17 calls) sum_band : 13.61s CPU 14.47s WALL ( 17 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 17 calls) v_h : 0.01s CPU 0.02s WALL ( 17 calls) v_xc : 0.18s CPU 0.18s WALL ( 17 calls) newd : 1.60s CPU 2.37s WALL ( 17 calls) mix_rho : 0.16s CPU 0.19s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.47s WALL ( 315 calls) cegterg : 88.24s CPU 91.02s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.81s WALL ( 153 calls) addusdens : 0.99s CPU 1.76s WALL ( 17 calls) Called by *egterg: h_psi : 61.49s CPU 62.16s WALL ( 955 calls) s_psi : 3.56s CPU 3.52s WALL ( 955 calls) g_psi : 0.14s CPU 0.15s WALL ( 793 calls) cdiaghg : 13.78s CPU 13.81s WALL ( 937 calls) cegterg:over : 4.15s CPU 4.18s WALL ( 793 calls) cegterg:upda : 4.75s CPU 4.71s WALL ( 793 calls) cegterg:last : 1.42s CPU 1.41s WALL ( 160 calls) cdiaghg:chol : 0.58s CPU 0.63s WALL ( 937 calls) cdiaghg:inve : 0.43s CPU 0.42s WALL ( 937 calls) cdiaghg:para : 0.86s CPU 0.79s WALL ( 1874 calls) Called by h_psi: h_psi:vloc : 53.74s CPU 54.36s WALL ( 955 calls) h_psi:vnl : 7.56s CPU 7.57s WALL ( 955 calls) add_vuspsi : 3.70s CPU 3.70s WALL ( 955 calls) General routines calbec : 5.08s CPU 5.11s WALL ( 1108 calls) fft : 0.31s CPU 0.33s WALL ( 325 calls) fftw : 60.42s CPU 61.13s WALL ( 151956 calls) Parallel routines fft_scatter : 27.95s CPU 28.15s WALL ( 152281 calls) PWSCF : 1m59.50s CPU 2m 7.91s WALL This run was terminated on: 5:50:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=