Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:42 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 50 50 14 1428 1428 216 Max 51 51 15 1432 1432 220 Sum 1813 1813 511 51445 51445 7799 bravais-lattice index = 14 lattice parameter (alat) = 8.0241 a.u. unit-cell volume = 365.3218 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 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)= 8.024110 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 51445 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 368, 20) NL pseudopotentials 0.12 Mb ( 184, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1429) G-vector shells 0.00 Mb ( 392) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 368, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 42, 2, 20) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 11.99071, renormalised to 12.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 14.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.1 secs total energy = -50.80789427 Ry Harris-Foulkes estimate = -50.83016503 Ry estimated scf accuracy < 0.04894356 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 2.3 total cpu time spent up to now is 8.1 secs total energy = -50.81791285 Ry Harris-Foulkes estimate = -50.82220081 Ry estimated scf accuracy < 0.00848370 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 2.5 total cpu time spent up to now is 10.2 secs total energy = -50.81993437 Ry Harris-Foulkes estimate = -50.81980163 Ry estimated scf accuracy < 0.00043852 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 2.6 total cpu time spent up to now is 12.5 secs total energy = -50.81997521 Ry Harris-Foulkes estimate = -50.81997462 Ry estimated scf accuracy < 0.00000507 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 2.8 total cpu time spent up to now is 14.7 secs total energy = -50.81997770 Ry Harris-Foulkes estimate = -50.81997805 Ry estimated scf accuracy < 0.00000076 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -42.4121 -42.4121 -42.3883 -42.3883 -9.1026 -9.1026 2.0203 2.0203 2.4062 2.4062 2.4062 2.4062 5.6584 5.6584 7.8929 7.8929 7.8932 7.8932 7.8932 7.8932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6417 PWs) bands (ev): -42.4109 -42.4109 -42.3894 -42.3894 -9.0401 -9.0401 1.4288 1.4288 2.0756 2.0756 2.2853 2.2853 6.2533 6.2533 8.1765 8.1765 8.1840 8.1840 8.3655 8.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 6435 PWs) bands (ev): -42.4074 -42.4074 -42.3926 -42.3926 -8.8904 -8.8904 0.2275 0.2275 1.8227 1.8227 2.0506 2.0506 6.9420 6.9420 8.4404 8.4404 8.4481 8.4481 9.4229 9.4229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 6445 PWs) bands (ev): -42.4025 -42.4025 -42.3972 -42.3972 -8.7595 -8.7595 -0.5287 -0.5287 1.6640 1.6640 1.8895 1.8895 7.3225 7.3225 8.2717 8.2717 8.2727 8.2727 10.1368 10.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6417 PWs) bands (ev): -42.4109 -42.4109 -42.3894 -42.3894 -9.0401 -9.0401 1.4288 1.4288 2.0756 2.0756 2.2853 2.2853 6.2533 6.2533 8.1764 8.1765 8.1840 8.1840 8.3655 8.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 6415 PWs) bands (ev): -42.4105 -42.4105 -42.3897 -42.3897 -9.0196 -9.0196 1.5084 1.5084 1.8880 1.8880 2.0419 2.0419 6.4378 6.4378 7.9938 7.9938 8.5351 8.5351 8.5630 8.5630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6423 PWs) bands (ev): -42.4080 -42.4080 -42.3920 -42.3920 -8.8992 -8.8992 0.5959 0.5959 1.5959 1.5959 1.8319 1.8319 6.9013 6.9013 8.4031 8.4031 8.8788 8.8788 9.0580 9.0580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6434 PWs) bands (ev): -42.4039 -42.4039 -42.3958 -42.3958 -8.7598 -8.7598 -0.2519 -0.2519 1.4139 1.4139 1.6219 1.6219 7.2610 7.2610 8.4647 8.4647 8.9768 8.9768 9.6913 9.6913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6433 PWs) bands (ev): -42.4005 -42.4005 -42.3991 -42.3991 -8.7138 -8.7138 -0.4918 -0.4918 1.2721 1.2721 1.6492 1.6492 7.5754 7.5754 8.2386 8.2386 8.7900 8.7900 10.6045 10.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6441 PWs) bands (ev): -42.4052 -42.4052 -42.3946 -42.3946 -8.8028 -8.8028 -0.0367 -0.0367 1.2894 1.2894 1.8933 1.8933 7.5624 7.5624 8.2623 8.2623 8.8607 8.8607 9.7830 9.7830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6449 PWs) bands (ev): -42.4090 -42.4090 -42.3912 -42.3912 -8.9483 -8.9483 0.8202 0.8202 1.6133 1.6133 2.1579 2.1579 6.8826 6.8826 8.5369 8.5369 8.5793 8.5793 8.7630 8.7630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6435 PWs) bands (ev): -42.4074 -42.4074 -42.3926 -42.3926 -8.8904 -8.8904 0.2275 0.2275 1.8227 1.8227 2.0506 2.0506 6.9420 6.9420 8.4404 8.4404 8.4481 8.4481 9.4229 9.4229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6423 PWs) bands (ev): -42.4080 -42.4080 -42.3920 -42.3920 -8.8992 -8.8992 0.5959 0.5959 1.5959 1.5959 1.8319 1.8319 6.9013 6.9013 8.4031 8.4031 8.8788 8.8788 9.0580 9.0580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6438 PWs) bands (ev): -42.4070 -42.4070 -42.3929 -42.3929 -8.8234 -8.8234 0.5947 0.5947 1.2259 1.2259 1.4014 1.4014 6.2779 6.2779 8.2219 8.2219 10.0359 10.0359 10.1112 10.1113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6447 PWs) bands (ev): -42.4045 -42.4045 -42.3951 -42.3951 -8.7141 -8.7141 0.1057 0.1057 0.9575 0.9575 1.1834 1.1834 6.1868 6.1868 8.6875 8.6875 10.1569 10.1569 10.5070 10.5070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6464 PWs) bands (ev): -42.4011 -42.4011 -42.3984 -42.3984 -8.6551 -8.6551 -0.1372 -0.1372 0.5990 0.5990 1.2439 1.2439 6.6957 6.6957 9.5968 9.5968 10.1741 10.1741 10.3221 10.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6435 PWs) bands (ev): -42.4020 -42.4020 -42.3976 -42.3976 -8.6967 -8.6967 -0.1136 -0.1136 0.6275 0.6275 1.5487 1.5487 7.3890 7.3890 8.8825 8.8825 10.1854 10.1854 10.4288 10.4288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6441 PWs) bands (ev): -42.4052 -42.4052 -42.3946 -42.3946 -8.8028 -8.8028 -0.0367 -0.0367 1.2894 1.2894 1.8933 1.8933 7.5624 7.5624 8.2623 8.2623 8.8607 8.8607 9.7830 9.7830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6445 PWs) bands (ev): -42.4025 -42.4025 -42.3972 -42.3972 -8.7595 -8.7595 -0.5287 -0.5287 1.6640 1.6640 1.8895 1.8895 7.3225 7.3225 8.2717 8.2717 8.2727 8.2727 10.1368 10.1368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6434 PWs) bands (ev): -42.4039 -42.4039 -42.3958 -42.3958 -8.7598 -8.7598 -0.2519 -0.2519 1.4139 1.4139 1.6219 1.6219 7.2610 7.2610 8.4647 8.4647 8.9768 8.9768 9.6913 9.6913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6447 PWs) bands (ev): -42.4045 -42.4045 -42.3951 -42.3951 -8.7141 -8.7141 0.1057 0.1057 0.9575 0.9575 1.1834 1.1834 6.1868 6.1868 8.6875 8.6875 10.1569 10.1569 10.5070 10.5070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6434 PWs) bands (ev): -42.4041 -42.4041 -42.3954 -42.3954 -8.6550 -8.6550 0.0512 0.0512 0.8219 0.8219 0.9914 0.9914 5.3831 5.3831 8.4061 8.4061 11.9026 11.9026 12.0320 12.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6477 PWs) bands (ev): -42.4029 -42.4029 -42.3966 -42.3966 -8.6281 -8.6281 0.0441 0.0441 0.5542 0.5542 0.9590 0.9590 5.7173 5.7173 8.7862 8.7862 11.6853 11.6853 12.0032 12.0032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6464 PWs) bands (ev): -42.4011 -42.4011 -42.3984 -42.3984 -8.6551 -8.6551 -0.1372 -0.1372 0.5990 0.5990 1.2439 1.2439 6.6957 6.6957 9.5968 9.5968 10.1741 10.1741 10.3221 10.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6433 PWs) bands (ev): -42.4005 -42.4005 -42.3991 -42.3991 -8.7138 -8.7138 -0.4918 -0.4918 1.2721 1.2721 1.6492 1.6492 7.5754 7.5754 8.2386 8.2386 8.7900 8.7900 10.6045 10.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6423 PWs) bands (ev): -42.4080 -42.4080 -42.3920 -42.3920 -8.8992 -8.8992 0.5959 0.5959 1.5959 1.5959 1.8319 1.8319 6.9013 6.9013 8.4031 8.4031 8.8788 8.8788 9.0580 9.0580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6449 PWs) bands (ev): -42.4090 -42.4090 -42.3912 -42.3912 -8.9483 -8.9483 0.8202 0.8202 1.6133 1.6133 2.1579 2.1579 6.8826 6.8826 8.5369 8.5369 8.5793 8.5793 8.7630 8.7630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6442 PWs) bands (ev): -42.4054 -42.4054 -42.3943 -42.3943 -8.7832 -8.7832 0.1829 0.1829 1.0596 1.0596 1.5978 1.5978 7.1147 7.1147 8.6091 8.6091 8.8677 8.8677 10.2265 10.2265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6463 PWs) bands (ev): -42.4018 -42.4018 -42.3978 -42.3978 -8.6839 -8.6839 -0.1963 -0.1963 0.8273 0.8273 1.3161 1.3161 7.5195 7.5195 8.2331 8.2331 9.9964 9.9964 10.4576 10.4576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6434 PWs) bands (ev): -42.4039 -42.4039 -42.3958 -42.3958 -8.7598 -8.7598 -0.2519 -0.2519 1.4139 1.4139 1.6219 1.6219 7.2610 7.2610 8.4647 8.4647 8.9768 8.9768 9.6913 9.6913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6441 PWs) bands (ev): -42.4052 -42.4052 -42.3946 -42.3946 -8.8028 -8.8028 -0.0367 -0.0367 1.2894 1.2894 1.8933 1.8933 7.5624 7.5624 8.2623 8.2623 8.8607 8.8607 9.7830 9.7830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6442 PWs) bands (ev): -42.4054 -42.4054 -42.3943 -42.3943 -8.7832 -8.7832 0.1829 0.1829 1.0596 1.0596 1.5978 1.5978 7.1147 7.1147 8.6091 8.6091 8.8677 8.8677 10.2265 10.2265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6447 PWs) bands (ev): -42.4045 -42.4045 -42.3951 -42.3951 -8.7141 -8.7141 0.1057 0.1057 0.9575 0.9575 1.1834 1.1834 6.1868 6.1868 8.6875 8.6875 10.1569 10.1569 10.5070 10.5070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6470 PWs) bands (ev): -42.4026 -42.4026 -42.3969 -42.3969 -8.6456 -8.6456 0.0615 0.0615 0.6741 0.6741 0.8630 0.8630 6.3395 6.3395 9.0615 9.0615 9.8849 9.8849 12.1725 12.1725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6469 PWs) bands (ev): -42.4002 -42.4002 -42.3993 -42.3993 -8.6318 -8.6318 0.1221 0.1221 0.3595 0.3595 0.9206 0.9206 7.1428 7.1428 8.9455 8.9455 10.2101 10.2101 10.7794 10.7794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6463 PWs) bands (ev): -42.4018 -42.4018 -42.3978 -42.3978 -8.6839 -8.6839 -0.1963 -0.1963 0.8273 0.8273 1.3161 1.3161 7.5195 7.5195 8.2331 8.2331 9.9964 9.9964 10.4576 10.4576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6433 PWs) bands (ev): -42.4005 -42.4005 -42.3991 -42.3991 -8.7138 -8.7138 -0.4918 -0.4918 1.2721 1.2721 1.6492 1.6492 7.5754 7.5754 8.2386 8.2386 8.7900 8.7900 10.6045 10.6045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6463 PWs) bands (ev): -42.4018 -42.4018 -42.3978 -42.3978 -8.6839 -8.6839 -0.1963 -0.1963 0.8273 0.8273 1.3161 1.3161 7.5195 7.5195 8.2331 8.2331 9.9964 9.9964 10.4576 10.4576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6470 PWs) bands (ev): -42.4026 -42.4026 -42.3969 -42.3969 -8.6456 -8.6456 0.0615 0.0615 0.6741 0.6741 0.8630 0.8630 6.3395 6.3395 9.0615 9.0615 9.8849 9.8849 12.1725 12.1725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6477 PWs) bands (ev): -42.4029 -42.4029 -42.3966 -42.3966 -8.6281 -8.6281 0.0441 0.0441 0.5542 0.5542 0.9590 0.9590 5.7173 5.7173 8.7862 8.7862 11.6853 11.6853 12.0032 12.0032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6464 PWs) bands (ev): -42.4011 -42.4011 -42.3984 -42.3984 -8.6551 -8.6551 -0.1372 -0.1372 0.5990 0.5990 1.2439 1.2439 6.6957 6.6957 9.5968 9.5968 10.1741 10.1741 10.3221 10.3221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6463 PWs) bands (ev): -42.4018 -42.4018 -42.3978 -42.3978 -8.6839 -8.6839 -0.1963 -0.1963 0.8273 0.8273 1.3161 1.3161 7.5195 7.5195 8.2331 8.2331 9.9964 9.9964 10.4576 10.4576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6435 PWs) bands (ev): -42.4020 -42.4020 -42.3976 -42.3976 -8.6967 -8.6967 -0.1136 -0.1136 0.6275 0.6275 1.5487 1.5487 7.3890 7.3890 8.8825 8.8825 10.1854 10.1854 10.4288 10.4288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6469 PWs) bands (ev): -42.4002 -42.4002 -42.3993 -42.3993 -8.6318 -8.6318 0.1221 0.1221 0.3595 0.3595 0.9206 0.9206 7.1428 7.1428 8.9455 8.9455 10.2101 10.2101 10.7794 10.7794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6623 ev ! total energy = -50.81997782 Ry Harris-Foulkes estimate = -50.81997782 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.56108179 Ry hartree contribution = 10.21860273 Ry xc contribution = -13.84313764 Ry ewald contribution = -28.63436112 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file Li2Se.save init_run : 0.96s CPU 1.01s WALL ( 1 calls) electrons : 14.71s CPU 14.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 0.92s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.47s CPU 12.71s WALL ( 7 calls) sum_band : 2.14s CPU 2.17s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.04s CPU 0.04s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 660 calls) cegterg : 12.10s CPU 12.28s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.06s WALL ( 308 calls) addusdens : 0.04s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 10.33s CPU 10.51s WALL ( 1134 calls) s_psi : 0.10s CPU 0.11s WALL ( 1134 calls) g_psi : 0.00s CPU 0.02s WALL ( 782 calls) cdiaghg : 1.77s CPU 1.79s WALL ( 1046 calls) cegterg:over : 0.21s CPU 0.18s WALL ( 782 calls) cegterg:upda : 0.20s CPU 0.19s WALL ( 782 calls) cegterg:last : 0.11s CPU 0.08s WALL ( 308 calls) cdiaghg:chol : 0.11s CPU 0.11s WALL ( 1046 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 1046 calls) cdiaghg:para : 0.13s CPU 0.14s WALL ( 2092 calls) Called by h_psi: h_psi:vloc : 10.05s CPU 10.21s WALL ( 1134 calls) h_psi:vnl : 0.26s CPU 0.29s WALL ( 1134 calls) add_vuspsi : 0.14s CPU 0.12s WALL ( 1134 calls) General routines calbec : 0.20s CPU 0.22s WALL ( 1442 calls) fft : 0.02s CPU 0.04s WALL ( 135 calls) fftw : 11.42s CPU 11.52s WALL ( 78404 calls) Parallel routines fft_scatter : 3.67s CPU 3.61s WALL ( 78539 calls) PWSCF : 17.38s CPU 18.48s WALL This run was terminated on: 20:16: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=