Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:20 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 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 37 37 10 1405 1405 206 Max 38 38 11 1410 1410 213 Sum 1357 1357 379 50637 50637 7499 bravais-lattice index = 14 lattice parameter (alat) = 6.8975 a.u. unit-cell volume = 358.1547 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 6.897500 celldm(2)= 1.000000 celldm(3)= 1.260274 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 1.260274 ) 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 0.793478 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1586957), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3173913), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1586957), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3173913), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1586957), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3173913), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1586957), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3173913), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1586957), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3173913), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1586957), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3173913), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1586957), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3173913), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1586957), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3173913), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 50637 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 366, 28) NL pseudopotentials 0.16 Mb ( 183, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1406) G-vector shells 0.01 Mb ( 702) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 366, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.98448, renormalised to 20.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 3.1 secs total energy = -146.85710333 Ry Harris-Foulkes estimate = -147.92716725 Ry estimated scf accuracy < 1.38771060 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-03, avg # of iterations = 2.8 total cpu time spent up to now is 4.5 secs total energy = -146.79446134 Ry Harris-Foulkes estimate = -148.51311105 Ry estimated scf accuracy < 4.75178391 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-03, avg # of iterations = 2.5 total cpu time spent up to now is 5.8 secs total energy = -147.57564853 Ry Harris-Foulkes estimate = -147.56893579 Ry estimated scf accuracy < 0.05481377 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.0 secs total energy = -147.54743782 Ry Harris-Foulkes estimate = -147.57668228 Ry estimated scf accuracy < 0.07633567 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.2 secs total energy = -147.55414307 Ry Harris-Foulkes estimate = -147.55441967 Ry estimated scf accuracy < 0.00149633 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-06, avg # of iterations = 3.5 total cpu time spent up to now is 9.5 secs total energy = -147.55406214 Ry Harris-Foulkes estimate = -147.55423910 Ry estimated scf accuracy < 0.00055378 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 1.8 total cpu time spent up to now is 10.6 secs total energy = -147.55409361 Ry Harris-Foulkes estimate = -147.55409570 Ry estimated scf accuracy < 0.00000989 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-08, avg # of iterations = 3.1 total cpu time spent up to now is 12.0 secs total energy = -147.55409614 Ry Harris-Foulkes estimate = -147.55409612 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 1.8 total cpu time spent up to now is 13.1 secs total energy = -147.55409615 Ry Harris-Foulkes estimate = -147.55409618 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-10, avg # of iterations = 2.0 total cpu time spent up to now is 14.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6329 PWs) bands (ev): -48.2516 -48.2516 -41.6331 -41.6331 -41.3014 -41.3014 -20.3457 -20.3457 -20.2005 -20.2005 -20.0551 -20.0551 -8.5762 -8.5762 1.5602 1.5602 2.7243 2.7243 2.8491 2.8491 2.8596 2.8596 9.3540 9.3540 10.2062 10.2062 10.2066 10.2066 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 0.9370 0.9370 0.8734 0.8734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1587 ( 6310 PWs) bands (ev): -48.2516 -48.2516 -41.6331 -41.6331 -41.3014 -41.3014 -20.3459 -20.3459 -20.2004 -20.2004 -20.0587 -20.0587 -8.5253 -8.5253 0.7115 0.7115 2.8473 2.8473 2.8576 2.8576 3.8591 3.8591 8.8364 8.8364 10.3485 10.3485 10.3489 10.3489 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 0.9446 0.9446 0.8882 0.8882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3174 ( 6316 PWs) bands (ev): -48.2515 -48.2515 -41.6331 -41.6331 -41.3014 -41.3014 -20.3463 -20.3463 -20.2002 -20.2002 -20.0646 -20.0646 -8.4404 -8.4404 -0.0019 -0.0019 2.8443 2.8443 2.8545 2.8545 5.3129 5.3129 7.7911 7.7911 10.6247 10.6247 10.6252 10.6252 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 0.9549 0.9549 0.9091 0.9091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 6285 PWs) bands (ev): -48.2512 -48.2512 -41.6184 -41.6184 -41.3157 -41.3157 -20.3497 -20.3497 -20.2050 -20.2050 -20.0545 -20.0545 -8.5569 -8.5569 1.7360 1.7360 2.0751 2.0751 2.6357 2.6357 3.5247 3.5247 9.0954 9.0954 10.1002 10.1002 10.7590 10.7590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1587 ( 6301 PWs) bands (ev): -48.2512 -48.2512 -41.6184 -41.6184 -41.3157 -41.3157 -20.3499 -20.3499 -20.2049 -20.2049 -20.0581 -20.0581 -8.5080 -8.5080 0.9216 0.9216 2.3686 2.3686 2.6365 2.6365 4.2732 4.2732 8.7262 8.7262 10.3172 10.3172 10.9059 10.9059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3174 ( 6323 PWs) bands (ev): -48.2512 -48.2512 -41.6184 -41.6184 -41.3157 -41.3157 -20.3503 -20.3503 -20.2047 -20.2047 -20.0640 -20.0640 -8.4265 -8.4265 0.2547 0.2547 2.4465 2.4465 2.6379 2.6379 5.3702 5.3702 8.0643 8.0643 10.8301 10.8301 11.2140 11.2140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 6309 PWs) bands (ev): -48.2504 -48.2504 -41.5787 -41.5787 -41.3546 -41.3546 -20.3591 -20.3591 -20.2148 -20.2148 -20.0529 -20.0529 -8.5142 -8.5142 1.4075 1.4075 2.1938 2.1938 2.2148 2.2148 4.5101 4.5101 8.4556 8.4556 9.1373 9.1373 11.9429 11.9429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1587 ( 6312 PWs) bands (ev): -48.2504 -48.2504 -41.5787 -41.5787 -41.3546 -41.3546 -20.3593 -20.3593 -20.2147 -20.2147 -20.0566 -20.0566 -8.4696 -8.4696 1.3141 1.3141 1.8737 1.8737 2.2190 2.2190 4.9349 4.9349 8.1616 8.1616 9.6489 9.6489 11.8966 11.8966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3174 ( 6325 PWs) bands (ev): -48.2504 -48.2504 -41.5786 -41.5786 -41.3546 -41.3546 -20.3596 -20.3596 -20.2145 -20.2145 -20.0626 -20.0626 -8.3957 -8.3957 0.9628 0.9628 1.7584 1.7584 2.2266 2.2266 5.2697 5.2697 8.4829 8.4829 9.5108 9.5108 11.4860 11.4860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6332 PWs) bands (ev): -48.2498 -48.2498 -41.5315 -41.5315 -41.4012 -41.4012 -20.3670 -20.3670 -20.2223 -20.2223 -20.0516 -20.0516 -8.4807 -8.4807 1.0068 1.0068 1.9257 1.9257 2.6608 2.6608 5.8517 5.8517 7.5158 7.5158 7.8204 7.8204 12.0517 12.0517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1587 ( 6323 PWs) bands (ev): -48.2498 -48.2498 -41.5315 -41.5315 -41.4012 -41.4012 -20.3672 -20.3672 -20.2222 -20.2222 -20.0553 -20.0553 -8.4395 -8.4395 1.0941 1.0941 1.9323 1.9323 2.3424 2.3424 5.4757 5.4757 7.1029 7.1029 9.3371 9.3371 11.1150 11.1150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3174 ( 6340 PWs) bands (ev): -48.2498 -48.2498 -41.5315 -41.5315 -41.4012 -41.4012 -20.3675 -20.3675 -20.2220 -20.2220 -20.0614 -20.0614 -8.3715 -8.3715 1.2740 1.2740 1.8887 1.8887 1.9433 1.9433 4.7619 4.7619 7.7382 7.7382 9.7266 9.7266 11.2324 11.2324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6299 PWs) bands (ev): -48.2507 -48.2507 -41.5909 -41.5909 -41.3426 -41.3426 -20.3563 -20.3563 -20.2122 -20.2122 -20.0534 -20.0534 -8.5261 -8.5261 1.5954 1.5954 2.0550 2.0550 2.2748 2.2748 4.2330 4.2330 8.6868 8.6868 9.6952 9.6952 11.2375 11.2375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1587 ( 6311 PWs) bands (ev): -48.2506 -48.2506 -41.5909 -41.5909 -41.3426 -41.3426 -20.3565 -20.3565 -20.2121 -20.2121 -20.0571 -20.0571 -8.4803 -8.4803 1.2551 1.2551 1.9462 1.9462 2.2841 2.2841 4.7668 4.7668 8.5563 8.5563 9.7253 9.7253 11.5520 11.5520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3174 ( 6317 PWs) bands (ev): -48.2506 -48.2506 -41.5909 -41.5909 -41.3426 -41.3426 -20.3569 -20.3569 -20.2119 -20.2119 -20.0630 -20.0630 -8.4043 -8.4043 0.7400 0.7400 1.9551 1.9551 2.2993 2.2993 5.3520 5.3520 8.5274 8.5274 9.7875 9.7875 11.5848 11.5848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 6331 PWs) bands (ev): -48.2499 -48.2499 -41.5445 -41.5445 -41.3883 -41.3883 -20.3648 -20.3648 -20.2211 -20.2211 -20.0519 -20.0519 -8.4886 -8.4886 1.1694 1.1694 1.8638 1.8638 2.5349 2.5349 5.3989 5.3989 8.1871 8.1871 8.5005 8.5005 11.3567 11.3568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1587 ( 6314 PWs) bands (ev): -48.2499 -48.2499 -41.5445 -41.5445 -41.3883 -41.3883 -20.3650 -20.3650 -20.2210 -20.2210 -20.0557 -20.0557 -8.4467 -8.4467 1.2339 1.2339 1.8813 1.8813 2.1787 2.1787 5.3716 5.3716 7.8863 7.8863 9.0284 9.0284 11.1949 11.1949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3174 ( 6323 PWs) bands (ev): -48.2499 -48.2499 -41.5445 -41.5445 -41.3883 -41.3883 -20.3653 -20.3653 -20.2208 -20.2208 -20.0617 -20.0617 -8.3774 -8.3774 1.3877 1.3877 1.6579 1.6579 1.9187 1.9187 5.1170 5.1170 7.9119 7.9119 9.4004 9.4004 11.6112 11.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 6313 PWs) bands (ev): -48.2496 -48.2496 -41.5104 -41.5104 -41.4220 -41.4220 -20.3686 -20.3686 -20.2250 -20.2250 -20.0512 -20.0512 -8.4724 -8.4724 1.0086 1.0086 1.6982 1.6982 2.7931 2.7931 6.8719 6.8719 6.9278 6.9278 7.9409 7.9409 10.8516 10.8516 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1587 ( 6330 PWs) bands (ev): -48.2496 -48.2496 -41.5104 -41.5104 -41.4220 -41.4220 -20.3688 -20.3688 -20.2249 -20.2249 -20.0550 -20.0550 -8.4321 -8.4321 1.0937 1.0937 1.7209 1.7209 2.5382 2.5382 5.7441 5.7441 7.0396 7.0396 9.4848 9.4848 10.2259 10.2259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3174 ( 6312 PWs) bands (ev): -48.2496 -48.2496 -41.5104 -41.5104 -41.4220 -41.4220 -20.3691 -20.3691 -20.2247 -20.2247 -20.0611 -20.0611 -8.3658 -8.3658 1.2548 1.2548 1.7625 1.7625 2.1692 2.1692 4.8137 4.8137 7.1767 7.1767 10.0913 10.0913 11.1801 11.1801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 6321 PWs) bands (ev): -48.2495 -48.2495 -41.4968 -41.4968 -41.4356 -41.4356 -20.3688 -20.3688 -20.2266 -20.2266 -20.0511 -20.0511 -8.4693 -8.4693 1.1373 1.1373 1.4464 1.4464 2.8398 2.8398 6.7174 6.7174 7.9031 7.9031 8.4213 8.4213 9.8570 9.8571 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 0.9671 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1587 ( 6339 PWs) bands (ev): -48.2495 -48.2495 -41.4968 -41.4968 -41.4356 -41.4356 -20.3690 -20.3690 -20.2265 -20.2265 -20.0549 -20.0549 -8.4294 -8.4294 1.2091 1.2091 1.4918 1.4918 2.6024 2.6024 5.9944 5.9944 7.1820 7.1820 9.2159 9.2159 10.5713 10.5715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3174 ( 6343 PWs) bands (ev): -48.2495 -48.2495 -41.4968 -41.4968 -41.4356 -41.4356 -20.3693 -20.3693 -20.2263 -20.2263 -20.0610 -20.0610 -8.3639 -8.3639 1.3465 1.3465 1.5709 1.5709 2.2436 2.2436 5.2616 5.2616 6.4765 6.4765 10.3769 10.3769 11.6611 11.6838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8858 ev ! total energy = -147.55409617 Ry Harris-Foulkes estimate = -147.55409617 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.58074490 Ry hartree contribution = 56.64513258 Ry xc contribution = -27.92770976 Ry ewald contribution = -69.69074438 Ry smearing contrib. (-TS) = -0.00002972 Ry convergence has been achieved in 10 iterations Writing output data file NaLi2N.save init_run : 0.69s CPU 0.72s WALL ( 1 calls) electrons : 12.24s CPU 12.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.53s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.34s CPU 10.59s WALL ( 10 calls) sum_band : 1.76s CPU 1.79s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.08s CPU 0.08s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 504 calls) cegterg : 9.98s CPU 10.14s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.07s WALL ( 240 calls) addusdens : 0.06s CPU 0.07s WALL ( 10 calls) Called by *egterg: h_psi : 7.63s CPU 7.73s WALL ( 865 calls) s_psi : 0.18s CPU 0.15s WALL ( 865 calls) g_psi : 0.01s CPU 0.02s WALL ( 601 calls) cdiaghg : 1.96s CPU 1.90s WALL ( 841 calls) cegterg:over : 0.19s CPU 0.22s WALL ( 601 calls) cegterg:upda : 0.18s CPU 0.20s WALL ( 601 calls) cegterg:last : 0.08s CPU 0.09s WALL ( 240 calls) cdiaghg:chol : 0.12s CPU 0.12s WALL ( 841 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 841 calls) cdiaghg:para : 0.14s CPU 0.14s WALL ( 1682 calls) Called by h_psi: h_psi:vloc : 7.24s CPU 7.32s WALL ( 865 calls) h_psi:vnl : 0.38s CPU 0.40s WALL ( 865 calls) add_vuspsi : 0.13s CPU 0.17s WALL ( 865 calls) General routines calbec : 0.30s CPU 0.29s WALL ( 1105 calls) fft : 0.04s CPU 0.05s WALL ( 205 calls) fftw : 8.29s CPU 8.37s WALL ( 79264 calls) Parallel routines fft_scatter : 2.73s CPU 2.79s WALL ( 79469 calls) PWSCF : 14.63s CPU 15.93s WALL This run was terminated on: 20:15:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=