Program PWSCF v.5.1.1 starts on 28Jun2015 at 16:57:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 20 6 1792 859 131 Max 35 21 8 1797 877 138 Sum 1639 1003 295 86089 41661 6423 bravais-lattice index = 14 lattice parameter (alat) = 8.5302 a.u. unit-cell volume = 870.6168 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.530223 celldm(2)= 1.000000 celldm(3)= 1.619628 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 1.619628 ) 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 0.617426 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 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 I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098139 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2058086), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2058086), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2058086), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2058086), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2058086), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2058086), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2058086), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 86089 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 41661 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 228, 28) NL pseudopotentials 0.17 Mb ( 114, 96) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1794) G-vector shells 0.01 Mb ( 854) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 228, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.08 Mb ( 96, 2, 28) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 19.99062, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 38.4 secs per-process dynamical memory: 31.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 6.4 total cpu time spent up to now is 45.9 secs total energy = -96.83153168 Ry Harris-Foulkes estimate = -96.83384214 Ry estimated scf accuracy < 0.02468223 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 47.9 secs total energy = -96.83255616 Ry Harris-Foulkes estimate = -96.83213061 Ry estimated scf accuracy < 0.00946309 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-05, avg # of iterations = 2.1 total cpu time spent up to now is 49.9 secs total energy = -96.83361750 Ry Harris-Foulkes estimate = -96.83341657 Ry estimated scf accuracy < 0.00066838 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 6.3 total cpu time spent up to now is 52.5 secs total energy = -96.83374765 Ry Harris-Foulkes estimate = -96.83375066 Ry estimated scf accuracy < 0.00002189 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 4.0 total cpu time spent up to now is 54.9 secs total energy = -96.83376010 Ry Harris-Foulkes estimate = -96.83375692 Ry estimated scf accuracy < 0.00000761 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 2.0 total cpu time spent up to now is 56.7 secs total energy = -96.83376180 Ry Harris-Foulkes estimate = -96.83376074 Ry estimated scf accuracy < 0.00000138 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 2.9 total cpu time spent up to now is 58.8 secs total energy = -96.83376225 Ry Harris-Foulkes estimate = -96.83376219 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 3.1 total cpu time spent up to now is 61.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5227 PWs) bands (ev): -43.8245 -43.8245 -43.8243 -43.8243 -10.2841 -10.2841 -9.9828 -9.9828 -1.5533 -1.5533 0.0086 0.0086 0.1083 0.1083 0.6934 0.6934 1.0963 1.0963 1.0993 1.0993 5.2359 5.2359 6.3470 6.3470 7.5826 7.5826 7.6066 7.6066 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 0.0000 0.2058 ( 5215 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.2135 -10.2135 -10.0632 -10.0632 -1.1518 -1.1518 -0.3247 -0.3247 0.2277 0.2277 0.6295 0.6295 0.7883 0.7883 0.9894 0.9894 5.8940 5.8940 6.3396 6.3396 7.6709 7.6850 7.6856 7.9346 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 0.1925-0.0000 ( 5215 PWs) bands (ev): -43.8245 -43.8245 -43.8243 -43.8243 -10.2233 -10.2233 -9.9542 -9.9542 -1.4532 -1.4215 -0.3128 -0.2803 -0.1611 -0.1309 0.4356 0.4429 0.6851 0.7068 0.9939 0.9951 5.8353 5.8418 6.8281 6.8365 7.5955 7.6056 7.8960 7.9025 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 0.1925 0.2058 ( 5206 PWs) bands (ev): -43.8245 -43.8245 -43.8244 -43.8244 -10.1598 -10.1598 -10.0255 -10.0254 -1.1390 -1.1114 -0.5268 -0.5254 -0.0279 0.0101 0.3891 0.3893 0.5526 0.5539 0.8010 0.8012 6.1910 6.2030 6.7825 6.7984 7.6358 7.6431 7.7201 7.7583 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 0.3849-0.0000 ( 5202 PWs) bands (ev): -43.8244 -43.8244 -43.8243 -43.8243 -10.0850 -10.0850 -9.9063 -9.9063 -1.3082 -1.1967 -1.0166 -0.9214 -0.5340 -0.4791 0.0520 0.0522 0.2419 0.2833 0.7423 0.7468 6.2842 6.3023 6.7513 6.7556 7.2420 7.2764 8.0018 8.0103 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 0.3849 0.2058 ( 5196 PWs) bands (ev): -43.8244 -43.8244 -43.8243 -43.8243 -10.0419 -10.0419 -9.9526 -9.9526 -1.2801 -1.2414 -1.0569 -1.0455 -0.2971 -0.2566 0.0611 0.0636 0.2750 0.2885 0.6080 0.6102 6.0190 6.0203 6.4632 6.4671 7.5833 7.5939 7.9520 7.9594 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 = 0.0000-0.5774 0.0000 ( 5202 PWs) bands (ev): -43.8243 -43.8243 -43.8243 -43.8243 -9.9959 -9.9959 -9.8985 -9.8985 -1.3946 -1.3946 -1.1706 -1.1706 -0.4443 -0.4443 -0.0520 -0.0520 -0.0224 -0.0224 0.5955 0.5955 6.2531 6.2531 6.4238 6.4238 7.1411 7.1411 7.9032 7.9032 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 = 0.0000-0.5774 0.2058 ( 5182 PWs) bands (ev): -43.8243 -43.8243 -43.8243 -43.8243 -9.9718 -9.9718 -9.9231 -9.9231 -1.4575 -1.4575 -1.3057 -1.3057 -0.2705 -0.2705 -0.0487 -0.0487 0.2073 0.2073 0.5160 0.5160 5.8441 5.8441 6.1929 6.1929 7.5713 7.5713 7.6999 7.6999 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 = 0.1667 0.2887-0.0000 ( 5203 PWs) bands (ev): -43.8244 -43.8244 -43.8243 -43.8243 -10.1229 -10.1229 -9.9160 -9.9160 -1.3065 -1.2346 -0.7638 -0.7324 -0.5235 -0.4178 0.1302 0.1392 0.3176 0.3252 0.7430 0.7442 6.5840 6.6059 7.1241 7.1393 7.5385 7.5622 7.6393 7.6620 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 = 0.1667 0.2887 0.2058 ( 5206 PWs) bands (ev): -43.8244 -43.8244 -43.8243 -43.8243 -10.0733 -10.0733 -9.9700 -9.9699 -1.1835 -1.1433 -0.8919 -0.8845 -0.2718 -0.2069 0.0871 0.0872 0.2782 0.2784 0.6159 0.6247 6.4203 6.4280 6.9483 6.9687 7.6009 7.6115 7.6841 7.6862 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 = 0.1667 0.4811-0.0000 ( 5191 PWs) bands (ev): -43.8243 -43.8243 -43.8243 -43.8243 -9.9986 -9.9986 -9.8961 -9.8961 -1.3061 -1.2590 -1.1513 -1.0893 -0.4826 -0.3887 -0.2235 -0.1865 -0.0426 0.0012 0.3916 0.4369 6.3793 6.4161 7.0447 7.0462 7.4642 7.4956 8.2398 8.3035 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 = 0.1667 0.4811 0.2058 ( 5196 PWs) bands (ev): -43.8243 -43.8243 -43.8243 -43.8243 -9.9733 -9.9733 -9.9221 -9.9221 -1.3407 -1.3229 -1.2258 -1.2141 -0.4403 -0.4043 -0.1568 -0.1465 0.1194 0.1447 0.4600 0.4719 6.2997 6.3107 6.7724 6.7947 7.5214 7.5705 7.8926 7.9393 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 = 0.3333 0.5774-0.0000 ( 5208 PWs) bands (ev): -43.8243 -43.8243 -43.8243 -43.8243 -9.9228 -9.9228 -9.9227 -9.9227 -1.2886 -1.2886 -1.1422 -1.0616 -0.4178 -0.4178 -0.3450 -0.3450 -0.1135 -0.0106 0.0262 0.0262 6.0477 6.0477 8.3217 8.3730 8.3730 8.4650 8.6225 8.6225 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 = 0.3333 0.5774 0.2058 ( 5175 PWs) bands (ev): -43.8243 -43.8243 -43.8243 -43.8243 -9.9225 -9.9225 -9.9225 -9.9225 -1.2640 -1.2352 -1.2348 -1.2348 -0.6806 -0.6806 -0.4032 -0.4032 0.1730 0.2139 0.3470 0.3470 6.7556 6.7556 7.0911 7.1155 7.1303 7.1303 8.1049 8.1049 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 2.0871 ev ! total energy = -96.83376229 Ry Harris-Foulkes estimate = -96.83376226 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.33014462 Ry hartree contribution = 15.15319380 Ry xc contribution = -38.90956875 Ry ewald contribution = -49.74724272 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiI.save init_run : 5.58s CPU 16.76s WALL ( 1 calls) electrons : 20.70s CPU 22.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 1.86s WALL ( 1 calls) potinit : 0.48s CPU 1.70s WALL ( 1 calls) Called by electrons: c_bands : 15.84s CPU 16.21s WALL ( 9 calls) sum_band : 2.95s CPU 3.29s WALL ( 9 calls) v_of_rho : 0.26s CPU 0.97s WALL ( 9 calls) v_h : 0.04s CPU 0.04s WALL ( 9 calls) v_xc : 0.22s CPU 0.74s WALL ( 9 calls) newd : 1.55s CPU 1.87s WALL ( 9 calls) mix_rho : 0.18s CPU 1.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 266 calls) cegterg : 14.89s CPU 15.03s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.17s WALL ( 126 calls) addusdens : 0.61s CPU 0.61s WALL ( 9 calls) Called by *egterg: h_psi : 10.29s CPU 11.14s WALL ( 594 calls) s_psi : 0.64s CPU 0.71s WALL ( 594 calls) g_psi : 0.02s CPU 0.02s WALL ( 454 calls) cdiaghg : 2.36s CPU 2.26s WALL ( 566 calls) cegterg:over : 0.94s CPU 0.83s WALL ( 454 calls) cegterg:upda : 0.08s CPU 0.21s WALL ( 454 calls) cegterg:last : 0.03s CPU 0.08s WALL ( 127 calls) Called by h_psi: h_psi:vloc : 8.78s CPU 9.02s WALL ( 594 calls) h_psi:vnl : 1.50s CPU 2.09s WALL ( 594 calls) add_vuspsi : 0.35s CPU 0.55s WALL ( 594 calls) General routines calbec : 1.48s CPU 1.79s WALL ( 720 calls) fft : 0.56s CPU 2.01s WALL ( 273 calls) ffts : 0.07s CPU 0.08s WALL ( 72 calls) fftw : 9.84s CPU 10.04s WALL ( 47008 calls) interpolate : 0.23s CPU 0.24s WALL ( 72 calls) Parallel routines fft_scatter : 7.04s CPU 7.05s WALL ( 47353 calls) PWSCF : 0m31.12s CPU 1m 3.71s WALL This run was terminated on: 16:58:18 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=