Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:18 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 38 38 10 1202 1202 178 Max 39 39 11 1207 1207 185 Sum 1369 1369 379 43367 43367 6523 bravais-lattice index = 14 lattice parameter (alat) = 6.9481 a.u. unit-cell volume = 306.5837 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 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)= 6.948126 celldm(2)= 1.000000 celldm(3)= 1.055396 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 1.055396 ) 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 0.947512 ) 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 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) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1579186), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3158372), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4737558), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1579186), wk = 0.0408163 k( 7) = ( 0.0000000 0.1649572 0.3158372), wk = 0.0408163 k( 8) = ( 0.0000000 0.1649572 -0.4737558), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1579186), wk = 0.0408163 k( 11) = ( 0.0000000 0.3299144 0.3158372), wk = 0.0408163 k( 12) = ( 0.0000000 0.3299144 -0.4737558), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1579186), wk = 0.0408163 k( 15) = ( 0.0000000 0.4948717 0.3158372), wk = 0.0408163 k( 16) = ( 0.0000000 0.4948717 -0.4737558), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1579186), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3158372), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.4737558), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1579186), wk = 0.0816327 k( 23) = ( 0.1428571 0.4123930 0.3158372), wk = 0.0816327 k( 24) = ( 0.1428571 0.4123930 -0.4737558), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1579186), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3158372), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.4737558), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1579186), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3158372), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.4737558), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0408163 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0408163 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0408163 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0816327 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 Dense grid: 43367 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 322, 22) NL pseudopotentials 0.14 Mb ( 161, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1204) G-vector shells 0.00 Mb ( 549) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 322, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.04 Mb ( 56, 2, 22) 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 13.98617, renormalised to 14.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 12.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 2.9 secs total energy = -64.55175695 Ry Harris-Foulkes estimate = -65.44239187 Ry estimated scf accuracy < 1.18244042 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-03, avg # of iterations = 2.6 total cpu time spent up to now is 4.3 secs total energy = -64.59511444 Ry Harris-Foulkes estimate = -65.89050933 Ry estimated scf accuracy < 3.43776341 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 5.5 secs total energy = -65.15617315 Ry Harris-Foulkes estimate = -65.15554096 Ry estimated scf accuracy < 0.02270576 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.2 total cpu time spent up to now is 6.7 secs total energy = -65.15941106 Ry Harris-Foulkes estimate = -65.15737570 Ry estimated scf accuracy < 0.02573761 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7.7 secs total energy = -65.15151952 Ry Harris-Foulkes estimate = -65.15960218 Ry estimated scf accuracy < 0.03333843 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.2 total cpu time spent up to now is 8.8 secs total energy = -65.15167709 Ry Harris-Foulkes estimate = -65.15271433 Ry estimated scf accuracy < 0.00780111 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 9.8 secs total energy = -65.15097857 Ry Harris-Foulkes estimate = -65.15181177 Ry estimated scf accuracy < 0.00316422 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 1.2 total cpu time spent up to now is 10.9 secs total energy = -65.15113902 Ry Harris-Foulkes estimate = -65.15117453 Ry estimated scf accuracy < 0.00013098 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-07, avg # of iterations = 3.0 total cpu time spent up to now is 12.3 secs total energy = -65.15116685 Ry Harris-Foulkes estimate = -65.15116945 Ry estimated scf accuracy < 0.00001373 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-08, avg # of iterations = 1.6 total cpu time spent up to now is 13.4 secs total energy = -65.15116837 Ry Harris-Foulkes estimate = -65.15116782 Ry estimated scf accuracy < 0.00000306 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.1 total cpu time spent up to now is 14.6 secs total energy = -65.15116755 Ry Harris-Foulkes estimate = -65.15116892 Ry estimated scf accuracy < 0.00000500 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 1.9 total cpu time spent up to now is 15.7 secs total energy = -65.15116792 Ry Harris-Foulkes estimate = -65.15116793 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 16.9 secs total energy = -65.15116794 Ry Harris-Foulkes estimate = -65.15116794 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 18.0 secs total energy = -65.15116792 Ry Harris-Foulkes estimate = -65.15116794 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5423 PWs) bands (ev): -42.4523 -42.4523 -42.1388 -42.1388 -41.9075 -41.9075 -9.3201 -9.3201 0.6376 0.6376 1.9038 1.9038 1.9134 1.9134 3.1284 3.1284 9.2870 9.2870 9.2874 9.2874 10.2845 10.2845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1579 ( 5442 PWs) bands (ev): -42.4518 -42.4518 -42.1388 -42.1388 -41.9078 -41.9078 -9.3341 -9.3341 0.2261 0.2261 1.9536 1.9536 1.9633 1.9633 3.8612 3.8612 9.4538 9.4538 9.4542 9.4542 9.9183 9.9183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3158 ( 5412 PWs) bands (ev): -42.4507 -42.4507 -42.1387 -42.1387 -41.9083 -41.9083 -9.3622 -9.3622 -0.3098 -0.3098 2.0571 2.0571 2.0671 2.0671 5.2080 5.2080 9.1373 9.1373 9.8523 9.8523 9.8528 9.8528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4738 ( 5376 PWs) bands (ev): -42.4501 -42.4501 -42.1386 -42.1386 -41.9085 -41.9085 -9.3762 -9.3762 -0.5129 -0.5129 2.1110 2.1110 2.1212 2.1212 6.0063 6.0063 8.5993 8.5993 10.1019 10.1019 10.1024 10.1024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5433 PWs) bands (ev): -42.4382 -42.4382 -42.1523 -42.1523 -41.9075 -41.9075 -9.2998 -9.2998 0.7627 0.7627 1.2446 1.2446 1.6863 1.6863 3.7714 3.7714 9.2802 9.2802 9.8228 9.8228 10.0693 10.0693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1579 ( 5418 PWs) bands (ev): -42.4378 -42.4378 -42.1523 -42.1523 -41.9077 -41.9077 -9.3161 -9.3161 0.3478 0.3478 1.4870 1.4870 1.7418 1.7418 4.2522 4.2522 9.3072 9.3072 9.8941 9.8941 9.9741 9.9741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3158 ( 5405 PWs) bands (ev): -42.4368 -42.4368 -42.1522 -42.1522 -41.9081 -41.9081 -9.3484 -9.3484 -0.1172 -0.1172 1.7023 1.7023 1.8578 1.8578 5.1883 5.1883 9.0675 9.0675 10.0836 10.0836 10.3643 10.3643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4738 ( 5412 PWs) bands (ev): -42.4363 -42.4363 -42.1521 -42.1521 -41.9083 -41.9083 -9.3646 -9.3646 -0.2907 -0.2907 1.7837 1.7837 1.9185 1.9185 5.6693 5.6693 8.9110 8.9110 10.5510 10.5510 10.6962 10.6962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5404 PWs) bands (ev): -42.4003 -42.4003 -42.1889 -42.1889 -41.9075 -41.9075 -9.2541 -9.2541 0.3881 0.3881 1.0692 1.0692 1.2586 1.2586 4.7741 4.7741 8.6163 8.6163 9.5877 9.5877 10.8457 10.8457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1579 ( 5420 PWs) bands (ev): -42.4000 -42.4000 -42.1889 -42.1889 -41.9075 -41.9075 -9.2755 -9.2755 0.3814 0.3814 1.0799 1.0799 1.3231 1.3231 4.8626 4.8626 8.1918 8.1918 10.1277 10.1277 10.8415 10.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3158 ( 5403 PWs) bands (ev): -42.3993 -42.3993 -42.1887 -42.1887 -41.9076 -41.9076 -9.3180 -9.3180 0.3614 0.3614 1.1328 1.1328 1.4590 1.4590 4.8436 4.8436 8.2980 8.2980 10.2363 10.2363 10.6797 10.6797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4738 ( 5406 PWs) bands (ev): -42.3990 -42.3990 -42.1887 -42.1887 -41.9077 -41.9077 -9.3391 -9.3391 0.3493 0.3493 1.1742 1.1742 1.5309 1.5309 4.7440 4.7440 9.0112 9.0112 9.4203 9.4203 10.4870 10.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5418 PWs) bands (ev): -42.3553 -42.3553 -42.2329 -42.2329 -41.9075 -41.9075 -9.2171 -9.2171 -0.1095 -0.1095 0.9659 0.9659 1.3469 1.3469 5.9298 5.9298 7.3050 7.3050 9.1800 9.1800 11.3056 11.3056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1579 ( 5404 PWs) bands (ev): -42.3551 -42.3551 -42.2327 -42.2327 -41.9074 -41.9074 -9.2430 -9.2430 0.0422 0.0422 1.0355 1.0355 1.3442 1.3442 5.4015 5.4015 6.9702 6.9702 10.3800 10.3800 10.9989 10.9989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3158 ( 5407 PWs) bands (ev): -42.3549 -42.3549 -42.2325 -42.2325 -41.9073 -41.9073 -9.2941 -9.2941 0.4443 0.4443 1.1830 1.1830 1.3093 1.3093 4.1637 4.1637 7.5249 7.5249 10.2991 10.2991 10.4756 10.4756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.4738 ( 5410 PWs) bands (ev): -42.3547 -42.3547 -42.2324 -42.2324 -41.9072 -41.9072 -9.3193 -9.3193 0.7739 0.7739 1.2211 1.2211 1.2619 1.2619 3.5767 3.5767 8.0558 8.0558 9.7783 9.7783 9.9413 9.9413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5415 PWs) bands (ev): -42.4120 -42.4120 -42.1776 -42.1776 -41.9075 -41.9075 -9.2669 -9.2669 0.6291 0.6291 0.9798 0.9798 1.3103 1.3103 4.5179 4.5179 9.0828 9.0828 9.7556 9.7556 10.2845 10.2845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1579 ( 5397 PWs) bands (ev): -42.4116 -42.4116 -42.1775 -42.1775 -41.9076 -41.9076 -9.2869 -9.2869 0.4507 0.4507 1.1165 1.1165 1.3801 1.3801 4.7149 4.7149 9.0755 9.0755 9.2705 9.2705 10.8539 10.8539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3158 ( 5410 PWs) bands (ev): -42.4109 -42.4109 -42.1774 -42.1774 -41.9078 -41.9078 -9.3265 -9.3265 0.2278 0.2278 1.2816 1.2816 1.5285 1.5285 5.0125 5.0125 8.9720 8.9720 9.1538 9.1538 11.4410 11.4411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.4738 ( 5400 PWs) bands (ev): -42.4105 -42.4105 -42.1774 -42.1774 -41.9079 -41.9079 -9.3462 -9.3462 0.1415 0.1415 1.3500 1.3500 1.6079 1.6079 5.1031 5.1031 8.8569 8.8569 9.3661 9.3661 11.1656 11.1656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5391 PWs) bands (ev): -42.3678 -42.3678 -42.2206 -42.2206 -41.9075 -41.9075 -9.2260 -9.2260 0.0929 0.0929 0.8799 0.8799 1.2786 1.2786 5.5752 5.5752 8.1550 8.1550 9.4472 9.4472 10.4333 10.4333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1579 ( 5414 PWs) bands (ev): -42.3676 -42.3676 -42.2205 -42.2205 -41.9075 -41.9075 -9.2508 -9.2508 0.2084 0.2084 0.9621 0.9621 1.2738 1.2738 5.2695 5.2695 7.7143 7.7143 9.5058 9.5058 11.0571 11.0571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3158 ( 5421 PWs) bands (ev): -42.3671 -42.3671 -42.2204 -42.2204 -41.9074 -41.9074 -9.2999 -9.2999 0.5248 0.5248 1.1311 1.1311 1.2069 1.2069 4.5667 4.5667 7.3445 7.3445 9.5727 9.5727 11.8340 11.8342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4738 ( 5406 PWs) bands (ev): -42.3669 -42.3669 -42.2203 -42.2203 -41.9073 -41.9073 -9.3242 -9.3242 0.9102 0.9102 0.9241 0.9241 1.2580 1.2580 4.2128 4.2128 7.1424 7.1424 9.9448 9.9448 11.3984 11.3984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5408 PWs) bands (ev): -42.3353 -42.3353 -42.2525 -42.2525 -41.9076 -41.9076 -9.2078 -9.2078 -0.1071 -0.1071 0.7073 0.7073 1.4240 1.4240 6.8172 6.8172 6.8367 6.8367 9.3408 9.3408 10.4553 10.4553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1579 ( 5413 PWs) bands (ev): -42.3352 -42.3352 -42.2523 -42.2523 -41.9075 -41.9075 -9.2349 -9.2349 0.0499 0.0499 0.7952 0.7952 1.4575 1.4575 5.6789 5.6789 6.8553 6.8553 9.9813 9.9813 10.5911 10.5911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3158 ( 5419 PWs) bands (ev): -42.3351 -42.3351 -42.2521 -42.2521 -41.9072 -41.9072 -9.2883 -9.2883 0.4523 0.4523 0.9961 0.9961 1.5118 1.5118 4.2044 4.2044 6.7328 6.7328 9.8308 9.8308 11.8636 11.8636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.4738 ( 5428 PWs) bands (ev): -42.3350 -42.3350 -42.2520 -42.2520 -41.9071 -41.9071 -9.3147 -9.3147 0.7387 0.7387 1.1163 1.1163 1.5268 1.5268 3.5341 3.5341 6.5709 6.5709 10.2118 10.2118 11.2390 11.2390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5419 PWs) bands (ev): -42.3226 -42.3226 -42.2650 -42.2650 -41.9076 -41.9076 -9.2042 -9.2042 0.0507 0.0507 0.4090 0.4090 1.4550 1.4550 6.6927 6.6927 7.6828 7.6828 9.4331 9.4331 9.7865 9.7865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1579 ( 5405 PWs) bands (ev): -42.3225 -42.3225 -42.2649 -42.2649 -41.9075 -41.9075 -9.2318 -9.2318 0.1923 0.1923 0.5275 0.5275 1.5032 1.5032 5.8772 5.8772 6.9419 6.9419 9.3732 9.3732 11.0247 11.0247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3158 ( 5425 PWs) bands (ev): -42.3223 -42.3223 -42.2648 -42.2648 -41.9072 -41.9072 -9.2863 -9.2863 0.5506 0.5506 0.8029 0.8029 1.5773 1.5773 4.6498 4.6498 5.8186 5.8186 10.1070 10.1070 12.2579 12.2583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.4738 ( 5422 PWs) bands (ev): -42.3222 -42.3222 -42.2647 -42.2647 -41.9070 -41.9070 -9.3132 -9.3132 0.8032 0.8032 0.9682 0.9682 1.5822 1.5822 4.1030 4.1030 5.3243 5.3243 10.7931 10.7931 12.2566 12.2566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8728 ev ! total energy = -65.15116793 Ry Harris-Foulkes estimate = -65.15116793 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -37.14341483 Ry hartree contribution = 19.23792996 Ry xc contribution = -16.76995695 Ry ewald contribution = -30.47572611 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Li3N.save init_run : 0.78s CPU 0.83s WALL ( 1 calls) electrons : 17.26s CPU 17.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.68s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.42s CPU 14.81s WALL ( 15 calls) sum_band : 2.67s CPU 2.72s WALL ( 15 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 16 calls) v_h : 0.01s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.04s WALL ( 16 calls) newd : 0.08s CPU 0.08s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 992 calls) cegterg : 13.84s CPU 14.06s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.13s WALL ( 480 calls) addusdens : 0.06s CPU 0.06s WALL ( 15 calls) Called by *egterg: h_psi : 10.96s CPU 11.18s WALL ( 1401 calls) s_psi : 0.15s CPU 0.19s WALL ( 1401 calls) g_psi : 0.04s CPU 0.03s WALL ( 889 calls) cdiaghg : 2.33s CPU 2.35s WALL ( 1369 calls) cegterg:over : 0.26s CPU 0.25s WALL ( 889 calls) cegterg:upda : 0.23s CPU 0.23s WALL ( 889 calls) cegterg:last : 0.12s CPU 0.12s WALL ( 480 calls) cdiaghg:chol : 0.11s CPU 0.15s WALL ( 1369 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1369 calls) cdiaghg:para : 0.20s CPU 0.18s WALL ( 2738 calls) Called by h_psi: h_psi:vloc : 10.44s CPU 10.65s WALL ( 1401 calls) h_psi:vnl : 0.50s CPU 0.52s WALL ( 1401 calls) add_vuspsi : 0.26s CPU 0.22s WALL ( 1401 calls) General routines calbec : 0.32s CPU 0.40s WALL ( 1881 calls) fft : 0.05s CPU 0.07s WALL ( 300 calls) fftw : 12.05s CPU 12.27s WALL ( 120160 calls) Parallel routines fft_scatter : 4.03s CPU 4.09s WALL ( 120460 calls) PWSCF : 19.45s CPU 21.05s WALL This run was terminated on: 20:16:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=