Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:27 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 58 58 15 3980 3980 547 Max 59 59 16 3987 3987 556 Sum 4187 4187 1121 286713 286713 39689 bravais-lattice index = 14 lattice parameter (alat) = 8.7381 a.u. unit-cell volume = 2030.2274 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 8.738093 celldm(2)= 1.673875 celldm(3)= 1.817907 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 1.673875 0.000000 ) a(3) = ( 0.000000 0.000000 1.817907 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.597416 -0.000000 ) b(3) = ( 0.000000 0.000000 0.550083 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8369377 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9089533 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8369377 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9089533 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8369377 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9089533 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8369377 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9089533 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1833611), wk = 0.0444444 k( 3) = ( 0.0000000 0.1991387 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1991387 0.1833611), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1833611), wk = 0.0888889 k( 7) = ( 0.2000000 0.1991387 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1991387 0.1833611), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1833611), wk = 0.0888889 k( 11) = ( 0.4000000 0.1991387 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1991387 0.1833611), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 286713 G-vectors FFT dimensions: ( 60, 96, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 1030, 86) NL pseudopotentials 1.95 Mb ( 515, 248) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3982) G-vector shells 0.02 Mb ( 2020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.41 Mb ( 1030, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.65 Mb ( 248, 2, 86) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 71.95553, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 62.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 6.1 total cpu time spent up to now is 23.9 secs total energy = -563.74986618 Ry Harris-Foulkes estimate = -563.82533734 Ry estimated scf accuracy < 0.15564833 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.0 total cpu time spent up to now is 31.8 secs total energy = -563.77943572 Ry Harris-Foulkes estimate = -563.78970098 Ry estimated scf accuracy < 0.02029216 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 5.8 total cpu time spent up to now is 41.0 secs total energy = -563.78422235 Ry Harris-Foulkes estimate = -563.78409211 Ry estimated scf accuracy < 0.00102412 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.0 total cpu time spent up to now is 51.3 secs total energy = -563.78441983 Ry Harris-Foulkes estimate = -563.78442112 Ry estimated scf accuracy < 0.00003186 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 60.3 secs total energy = -563.78443129 Ry Harris-Foulkes estimate = -563.78443154 Ry estimated scf accuracy < 0.00000218 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 2.1 total cpu time spent up to now is 68.7 secs total energy = -563.78443179 Ry Harris-Foulkes estimate = -563.78443181 Ry estimated scf accuracy < 0.00000021 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 77.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35881 PWs) bands (ev): -48.4901 -48.4901 -48.4898 -48.4898 -48.4898 -48.4898 -48.4896 -48.4896 -42.7071 -42.7071 -42.7071 -42.7071 -42.7062 -42.7062 -42.7062 -42.7062 -20.5417 -20.5417 -20.5394 -20.5394 -20.5393 -20.5393 -20.5365 -20.5365 -20.3688 -20.3688 -20.3666 -20.3666 -20.3663 -20.3663 -20.3626 -20.3626 -20.3570 -20.3570 -20.3549 -20.3549 -20.3533 -20.3533 -20.3520 -20.3520 -6.9246 -6.9246 -6.4975 -6.4975 -6.4959 -6.4959 -6.4898 -6.4898 0.1045 0.1045 0.3670 0.3670 0.6374 0.6374 1.4181 1.4181 1.6303 1.6303 1.9221 1.9221 2.1250 2.1250 2.3055 2.3055 2.5278 2.5278 2.6869 2.6869 3.0625 3.0625 3.2242 3.2242 5.1756 5.1756 6.2163 6.2163 6.2588 6.2588 6.8916 6.8916 6.9885 6.9885 7.6841 7.6841 7.7253 7.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1834 ( 35835 PWs) bands (ev): -48.4900 -48.4900 -48.4899 -48.4899 -48.4897 -48.4897 -48.4896 -48.4896 -42.7071 -42.7071 -42.7071 -42.7071 -42.7062 -42.7062 -42.7062 -42.7062 -20.5414 -20.5414 -20.5405 -20.5405 -20.5380 -20.5380 -20.5369 -20.5369 -20.3685 -20.3685 -20.3677 -20.3677 -20.3649 -20.3649 -20.3633 -20.3633 -20.3565 -20.3565 -20.3555 -20.3555 -20.3528 -20.3528 -20.3522 -20.3522 -6.8480 -6.8480 -6.6644 -6.6644 -6.4700 -6.4700 -6.4374 -6.4374 0.2706 0.2706 0.6000 0.6000 0.8618 0.8618 1.0704 1.0704 1.5914 1.5914 1.8105 1.8105 2.0000 2.0000 2.3062 2.3062 2.4041 2.4041 2.6696 2.6696 2.7169 2.7169 3.0543 3.0543 5.8496 5.8496 6.2408 6.2408 6.8592 6.8592 6.8770 6.8770 7.2018 7.2018 7.7741 7.7741 8.0383 8.0383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991-0.0000 ( 35819 PWs) bands (ev): -48.4900 -48.4900 -48.4899 -48.4899 -48.4898 -48.4898 -48.4896 -48.4896 -42.7071 -42.7071 -42.7071 -42.7071 -42.7062 -42.7062 -42.7062 -42.7062 -20.5411 -20.5411 -20.5399 -20.5399 -20.5386 -20.5386 -20.5372 -20.5372 -20.3681 -20.3681 -20.3670 -20.3670 -20.3652 -20.3652 -20.3634 -20.3634 -20.3563 -20.3563 -20.3545 -20.3545 -20.3542 -20.3542 -20.3529 -20.3529 -6.8277 -6.8277 -6.6147 -6.6147 -6.4942 -6.4942 -6.4905 -6.4905 0.2190 0.2190 0.3266 0.3266 0.6091 0.6091 1.7210 1.7210 1.8039 1.8039 1.9814 1.9814 2.1393 2.1393 2.2656 2.2656 2.4397 2.4397 2.5946 2.5946 2.7804 2.7804 2.9658 2.9658 5.8398 5.8398 6.0506 6.0506 6.1507 6.1507 6.3069 6.3069 6.8061 6.8061 7.4642 7.4642 7.6188 7.6189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1991 0.1834 ( 35794 PWs) bands (ev): -48.4900 -48.4900 -48.4899 -48.4899 -48.4897 -48.4897 -48.4897 -48.4897 -42.7071 -42.7071 -42.7071 -42.7071 -42.7062 -42.7062 -42.7062 -42.7062 -20.5408 -20.5408 -20.5403 -20.5403 -20.5381 -20.5381 -20.5375 -20.5375 -20.3679 -20.3679 -20.3673 -20.3673 -20.3647 -20.3647 -20.3638 -20.3638 -20.3560 -20.3560 -20.3552 -20.3552 -20.3536 -20.3536 -20.3531 -20.3531 -6.7614 -6.7614 -6.6107 -6.6107 -6.5723 -6.5723 -6.4963 -6.4963 0.4435 0.4435 0.6001 0.6001 0.7054 0.7054 1.3925 1.3925 1.6081 1.6081 1.8443 1.8443 2.0887 2.0887 2.2839 2.2839 2.3638 2.3638 2.5333 2.5333 2.6214 2.6214 2.8113 2.8113 5.9092 5.9092 6.1724 6.1724 6.5425 6.5425 6.8108 6.8108 7.1428 7.1428 7.3893 7.3893 7.7886 7.7886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 35836 PWs) bands (ev): -48.4900 -48.4900 -48.4898 -48.4898 -48.4898 -48.4898 -48.4896 -48.4896 -42.7070 -42.7070 -42.7070 -42.7070 -42.7063 -42.7063 -42.7063 -42.7063 -20.5416 -20.5416 -20.5397 -20.5397 -20.5392 -20.5392 -20.5370 -20.5370 -20.3686 -20.3686 -20.3668 -20.3668 -20.3660 -20.3660 -20.3631 -20.3631 -20.3572 -20.3572 -20.3556 -20.3556 -20.3535 -20.3535 -20.3524 -20.3524 -6.8289 -6.8289 -6.4645 -6.4645 -6.4477 -6.4477 -6.4467 -6.4467 0.2895 0.2895 0.4157 0.4157 0.7645 0.7645 1.3356 1.3356 1.5138 1.5138 1.6321 1.6321 1.7295 1.7295 1.7914 1.7914 1.9623 1.9623 2.3075 2.3075 2.5835 2.5835 3.0787 3.0787 5.9988 5.9988 6.0826 6.0826 7.0709 7.0709 7.3851 7.3851 7.4924 7.4924 7.6321 7.6321 7.9801 7.9805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1834 ( 35830 PWs) bands (ev): -48.4900 -48.4900 -48.4899 -48.4899 -48.4897 -48.4897 -48.4896 -48.4896 -42.7070 -42.7070 -42.7070 -42.7070 -42.7063 -42.7063 -42.7063 -42.7063 -20.5413 -20.5413 -20.5406 -20.5406 -20.5383 -20.5383 -20.5373 -20.5373 -20.3683 -20.3683 -20.3676 -20.3676 -20.3650 -20.3650 -20.3637 -20.3637 -20.3568 -20.3568 -20.3560 -20.3560 -20.3531 -20.3531 -20.3527 -20.3527 -6.7617 -6.7617 -6.6026 -6.6026 -6.4272 -6.4272 -6.4048 -6.4048 0.4397 0.4397 0.6597 0.6597 0.7948 0.7948 1.1286 1.1286 1.2420 1.2420 1.5102 1.5102 1.6689 1.6689 1.9553 1.9553 2.0638 2.0638 2.3277 2.3277 2.4927 2.4927 2.9158 2.9158 6.2663 6.2663 6.5083 6.5083 7.0472 7.0472 7.0949 7.0949 7.5169 7.5169 7.7424 7.7424 7.8722 7.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1991-0.0000 ( 35840 PWs) bands (ev): -48.4900 -48.4900 -48.4898 -48.4898 -48.4898 -48.4898 -48.4897 -48.4897 -42.7070 -42.7070 -42.7070 -42.7070 -42.7063 -42.7063 -42.7063 -42.7063 -20.5410 -20.5410 -20.5398 -20.5398 -20.5390 -20.5390 -20.5376 -20.5376 -20.3679 -20.3679 -20.3668 -20.3668 -20.3655 -20.3655 -20.3638 -20.3638 -20.3564 -20.3564 -20.3551 -20.3551 -20.3545 -20.3545 -20.3534 -20.3534 -6.7415 -6.7415 -6.5513 -6.5513 -6.4594 -6.4594 -6.4508 -6.4508 0.3653 0.3653 0.4721 0.4721 0.7093 0.7093 1.2485 1.2485 1.4402 1.4402 1.5577 1.5577 1.8541 1.8541 2.1017 2.1017 2.2081 2.2081 2.3063 2.3063 2.4685 2.4685 2.7014 2.7014 6.2347 6.2347 6.3124 6.3124 6.6700 6.6700 6.7191 6.7191 7.4451 7.4451 7.4847 7.4847 7.6846 7.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1991 0.1834 ( 35830 PWs) bands (ev): -48.4899 -48.4899 -48.4899 -48.4899 -48.4897 -48.4897 -48.4897 -48.4897 -42.7070 -42.7070 -42.7070 -42.7070 -42.7063 -42.7063 -42.7063 -42.7063 -20.5408 -20.5408 -20.5403 -20.5403 -20.5385 -20.5385 -20.5379 -20.5379 -20.3677 -20.3677 -20.3672 -20.3672 -20.3650 -20.3650 -20.3642 -20.3642 -20.3562 -20.3562 -20.3555 -20.3555 -20.3540 -20.3540 -20.3536 -20.3536 -6.6842 -6.6842 -6.5552 -6.5552 -6.5169 -6.5169 -6.4558 -6.4558 0.5363 0.5363 0.6185 0.6185 0.7018 0.7018 1.1373 1.1373 1.4757 1.4757 1.6516 1.6516 1.7095 1.7095 1.9390 1.9390 2.1024 2.1024 2.2175 2.2175 2.4994 2.4994 2.6479 2.6479 6.3079 6.3079 6.3846 6.3846 6.7126 6.7126 7.0344 7.0344 7.2314 7.2314 7.7063 7.7063 7.8264 7.8264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 35844 PWs) bands (ev): -48.4899 -48.4899 -48.4899 -48.4899 -48.4897 -48.4897 -48.4896 -48.4896 -42.7068 -42.7068 -42.7067 -42.7067 -42.7065 -42.7065 -42.7065 -42.7065 -20.5412 -20.5412 -20.5405 -20.5405 -20.5389 -20.5389 -20.5380 -20.5380 -20.3681 -20.3681 -20.3674 -20.3674 -20.3654 -20.3654 -20.3643 -20.3643 -20.3573 -20.3573 -20.3567 -20.3567 -20.3536 -20.3536 -20.3532 -20.3532 -6.6179 -6.6179 -6.4698 -6.4698 -6.3629 -6.3629 -6.3628 -6.3628 0.2975 0.2975 0.5868 0.5868 0.7276 0.7276 0.8219 0.8219 1.1248 1.1248 1.3379 1.3379 1.3980 1.3980 1.5448 1.5448 1.7869 1.7869 2.0449 2.0449 2.2013 2.2013 2.7014 2.7014 5.7557 5.7557 6.4441 6.4441 6.8992 6.8992 7.3633 7.3633 7.5704 7.5704 7.8397 7.8397 7.9724 7.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1834 ( 35852 PWs) bands (ev): -48.4899 -48.4899 -48.4899 -48.4899 -48.4897 -48.4897 -48.4896 -48.4896 -42.7068 -42.7068 -42.7068 -42.7068 -42.7065 -42.7065 -42.7065 -42.7065 -20.5411 -20.5411 -20.5407 -20.5407 -20.5386 -20.5386 -20.5382 -20.5382 -20.3679 -20.3679 -20.3675 -20.3675 -20.3652 -20.3652 -20.3646 -20.3646 -20.3571 -20.3571 -20.3568 -20.3568 -20.3535 -20.3535 -20.3533 -20.3533 -6.5829 -6.5829 -6.5095 -6.5095 -6.3613 -6.3613 -6.3608 -6.3608 0.2569 0.2569 0.3835 0.3835 0.7531 0.7531 0.7899 0.7899 1.1520 1.1520 1.2959 1.2959 1.4984 1.4984 1.6718 1.6718 1.9045 1.9045 2.1836 2.1836 2.3698 2.3698 2.6333 2.6333 6.0015 6.0015 6.2588 6.2588 6.3982 6.3982 6.6450 6.6450 6.7019 6.7019 7.1018 7.1018 7.7537 7.7538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1991-0.0000 ( 35869 PWs) bands (ev): -48.4899 -48.4899 -48.4898 -48.4898 -48.4898 -48.4898 -48.4897 -48.4897 -42.7068 -42.7068 -42.7067 -42.7067 -42.7065 -42.7065 -42.7065 -42.7065 -20.5406 -20.5406 -20.5399 -20.5399 -20.5395 -20.5395 -20.5386 -20.5386 -20.3673 -20.3673 -20.3666 -20.3666 -20.3659 -20.3659 -20.3649 -20.3649 -20.3565 -20.3565 -20.3561 -20.3561 -20.3547 -20.3547 -20.3543 -20.3543 -6.5575 -6.5575 -6.4432 -6.4432 -6.4302 -6.4302 -6.3897 -6.3897 0.4319 0.4319 0.6018 0.6018 0.6320 0.6320 0.6603 0.6603 1.0386 1.0386 1.1589 1.1589 1.4699 1.4699 1.6390 1.6390 1.9583 1.9583 2.1780 2.1780 2.4576 2.4576 2.5960 2.5960 6.2834 6.2834 6.3279 6.3279 6.5616 6.5616 6.6405 6.6405 7.4498 7.4498 7.5691 7.5692 7.9289 7.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1991 0.1834 ( 35834 PWs) bands (ev): -48.4899 -48.4899 -48.4898 -48.4898 -48.4897 -48.4897 -48.4897 -48.4897 -42.7068 -42.7068 -42.7067 -42.7067 -42.7065 -42.7065 -42.7065 -42.7065 -20.5405 -20.5405 -20.5402 -20.5402 -20.5392 -20.5392 -20.5388 -20.5388 -20.3672 -20.3672 -20.3668 -20.3668 -20.3656 -20.3656 -20.3651 -20.3651 -20.3564 -20.3564 -20.3562 -20.3562 -20.3545 -20.3545 -20.3543 -20.3543 -6.5300 -6.5300 -6.4731 -6.4731 -6.4192 -6.4192 -6.3987 -6.3987 0.2841 0.2841 0.3657 0.3657 0.5426 0.5426 0.6124 0.6124 1.3032 1.3032 1.4768 1.4768 1.6493 1.6493 1.7980 1.7980 1.9657 1.9657 2.1413 2.1413 2.4795 2.4795 2.5343 2.5343 5.8547 5.8547 5.9817 5.9817 6.2395 6.2395 6.6337 6.6337 7.0931 7.0931 7.2994 7.2994 7.4820 7.4820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5291 ev ! total energy = -563.78443186 Ry Harris-Foulkes estimate = -563.78443186 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -384.76413851 Ry hartree contribution = 205.92779027 Ry xc contribution = -140.42866155 Ry ewald contribution = -244.51942207 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaLiTe.save init_run : 3.42s CPU 3.58s WALL ( 1 calls) electrons : 69.26s CPU 73.19s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 3.02s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 59.70s CPU 61.16s WALL ( 8 calls) sum_band : 8.62s CPU 8.93s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.09s CPU 0.08s WALL ( 8 calls) newd : 0.74s CPU 1.06s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.26s WALL ( 204 calls) cegterg : 56.15s CPU 57.53s WALL ( 96 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.52s WALL ( 96 calls) addusdens : 0.46s CPU 0.70s WALL ( 8 calls) Called by *egterg: h_psi : 40.58s CPU 41.05s WALL ( 530 calls) s_psi : 2.31s CPU 2.27s WALL ( 530 calls) g_psi : 0.06s CPU 0.09s WALL ( 422 calls) cdiaghg : 8.37s CPU 8.39s WALL ( 506 calls) cegterg:over : 2.63s CPU 2.70s WALL ( 422 calls) cegterg:upda : 2.57s CPU 2.55s WALL ( 422 calls) cegterg:last : 0.91s CPU 0.90s WALL ( 96 calls) cdiaghg:chol : 0.44s CPU 0.38s WALL ( 506 calls) cdiaghg:inve : 0.31s CPU 0.25s WALL ( 506 calls) cdiaghg:para : 0.45s CPU 0.50s WALL ( 1012 calls) Called by h_psi: h_psi:vloc : 35.72s CPU 36.13s WALL ( 530 calls) h_psi:vnl : 4.72s CPU 4.78s WALL ( 530 calls) add_vuspsi : 2.34s CPU 2.33s WALL ( 530 calls) General routines calbec : 3.18s CPU 3.26s WALL ( 626 calls) fft : 0.16s CPU 0.17s WALL ( 154 calls) fftw : 40.00s CPU 40.63s WALL ( 107708 calls) Parallel routines fft_scatter : 20.05s CPU 20.59s WALL ( 107862 calls) PWSCF : 1m19.71s CPU 1m26.75s WALL This run was terminated on: 6:54:53 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=