Program PWSCF v.5.1.1 starts on 8Oct2015 at 21:23:16 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 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 30 30 8 1304 1304 194 Max 31 31 9 1312 1312 199 Sum 1459 1459 421 62759 62759 9419 bravais-lattice index = 14 lattice parameter (alat) = 7.1587 a.u. unit-cell volume = 446.8453 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 7.158660 celldm(2)= 1.000000 celldm(3)= 1.406473 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 1.406473 ) 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 0.710998 ) PseudoPot. # 1 for Li read from file: /home/autes/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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 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 D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1421997), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2843994), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1421997), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2843994), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1421997), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2843994), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1421997), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2843994), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1421997), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2843994), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1421997), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2843994), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1421997), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2843994), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1421997), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2843994), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1421997), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2843994), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1421997), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2843994), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 62759 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 328, 30) NL pseudopotentials 0.19 Mb ( 164, 76) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1310) G-vector shells 0.00 Mb ( 629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 328, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.07 Mb ( 76, 2, 30) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 21.99491, renormalised to 22.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 44.0 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 51.6 secs total energy = -123.82148228 Ry Harris-Foulkes estimate = -124.13868976 Ry estimated scf accuracy < 0.73619377 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 56.4 secs total energy = -123.89809472 Ry Harris-Foulkes estimate = -123.92535801 Ry estimated scf accuracy < 0.07273171 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.5 total cpu time spent up to now is 61.4 secs total energy = -123.90624038 Ry Harris-Foulkes estimate = -123.90781285 Ry estimated scf accuracy < 0.00970117 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 2.5 total cpu time spent up to now is 67.2 secs total energy = -123.90668327 Ry Harris-Foulkes estimate = -123.90683518 Ry estimated scf accuracy < 0.00277583 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.4 total cpu time spent up to now is 73.3 secs total energy = -123.90684048 Ry Harris-Foulkes estimate = -123.90685765 Ry estimated scf accuracy < 0.00007801 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 3.6 total cpu time spent up to now is 79.0 secs total energy = -123.90686334 Ry Harris-Foulkes estimate = -123.90687517 Ry estimated scf accuracy < 0.00002811 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 83.6 secs total energy = -123.90686944 Ry Harris-Foulkes estimate = -123.90686951 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.5 total cpu time spent up to now is 88.6 secs total energy = -123.90686965 Ry Harris-Foulkes estimate = -123.90686961 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.4 total cpu time spent up to now is 93.5 secs total energy = -123.90686973 Ry Harris-Foulkes estimate = -123.90686973 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.21E-11, avg # of iterations = 2.0 total cpu time spent up to now is 97.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7875 PWs) bands (ev): -41.3163 -41.3163 -10.0641 -10.0641 -2.6218 -2.6218 -2.0917 -2.0917 -0.3003 -0.3003 -0.2929 -0.2929 0.1495 0.1495 0.3639 0.3639 0.4270 0.4270 1.5032 1.5032 1.5155 1.5155 9.1829 9.1829 9.4566 9.4566 9.4827 9.4827 10.5784 10.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1422 ( 7899 PWs) bands (ev): -41.3163 -41.3163 -10.0225 -10.0225 -3.5951 -3.5951 -0.9557 -0.9557 -0.4237 -0.4237 -0.3883 -0.3802 0.0477 0.0594 0.3651 0.3651 0.4409 0.4409 1.8099 1.8099 1.8503 1.8547 8.6471 8.6471 8.9842 8.9842 9.0272 9.0281 10.2439 10.2439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2844 ( 7922 PWs) bands (ev): -41.3163 -41.3163 -9.9515 -9.9515 -4.2887 -4.2887 -0.6739 -0.6739 -0.5432 -0.5400 -0.0097 -0.0051 0.0272 0.0272 0.3668 0.3668 0.6170 0.6170 2.2749 2.2749 2.3447 2.3468 7.8319 7.8319 8.2809 8.2809 8.3404 8.3410 9.8863 9.8863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 7880 PWs) bands (ev): -41.3160 -41.3160 -10.0401 -10.0401 -2.6111 -2.6111 -2.0234 -2.0234 -0.3181 -0.3181 -0.2976 -0.2976 0.1390 0.1390 0.3738 0.3738 0.4724 0.4724 1.4341 1.4341 1.4605 1.4605 8.8576 8.8576 9.1248 9.1248 9.4074 9.4074 10.5881 10.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1422 ( 7892 PWs) bands (ev): -41.3161 -41.3161 -9.9988 -9.9988 -3.5569 -3.5569 -0.9314 -0.9310 -0.4636 -0.4617 -0.3955 -0.3886 0.0338 0.0476 0.3762 0.3775 0.5638 0.5641 1.7228 1.7233 1.7759 1.7796 8.1530 8.1536 8.9123 8.9131 9.0108 9.0110 10.3426 10.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2844 ( 7913 PWs) bands (ev): -41.3161 -41.3161 -9.9286 -9.9286 -4.2455 -4.2455 -0.7443 -0.7440 -0.5934 -0.5910 -0.0186 -0.0169 0.1448 0.1469 0.3863 0.3864 0.7287 0.7288 2.1650 2.1652 2.2689 2.2706 7.3445 7.3448 8.2058 8.2062 8.3863 8.3865 10.0693 10.0695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7896 PWs) bands (ev): -41.3155 -41.3155 -9.9807 -9.9807 -2.5842 -2.5842 -1.8413 -1.8413 -0.3859 -0.3859 -0.3163 -0.3163 0.0949 0.0949 0.3495 0.3495 0.4410 0.4410 1.2632 1.2632 1.6724 1.6724 7.9816 7.9816 8.5896 8.5896 9.2615 9.2615 10.7408 10.7408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1422 ( 7891 PWs) bands (ev): -41.3155 -41.3155 -9.9405 -9.9405 -3.4648 -3.4646 -0.8991 -0.8970 -0.5374 -0.5344 -0.4138 -0.4087 -0.0074 0.0057 0.4287 0.4307 0.7375 0.7403 1.6103 1.6127 1.7299 1.7316 7.1059 7.1072 8.7223 8.7229 8.9669 8.9676 10.5945 10.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2844 ( 7902 PWs) bands (ev): -41.3155 -41.3155 -9.8721 -9.8721 -4.1407 -4.1407 -0.9607 -0.9600 -0.6635 -0.6623 -0.0501 -0.0482 0.3883 0.3891 0.5304 0.5318 1.0079 1.0128 1.9043 1.9056 2.1362 2.1374 6.2165 6.2167 7.9632 7.9635 8.6673 8.6673 10.4609 10.4620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 7900 PWs) bands (ev): -41.3150 -41.3150 -9.9193 -9.9193 -2.5553 -2.5553 -1.6215 -1.6215 -0.4955 -0.4955 -0.3405 -0.3405 0.0329 0.0329 0.0657 0.0657 0.5247 0.5247 1.0960 1.0960 2.2853 2.2853 7.3428 7.3428 7.5631 7.5631 9.1278 9.1278 10.8387 10.8387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1422 ( 7896 PWs) bands (ev): -41.3150 -41.3150 -9.8801 -9.8801 -3.3727 -3.3723 -0.9359 -0.9321 -0.5673 -0.5647 -0.4158 -0.4126 -0.0620 -0.0532 0.5050 0.5086 0.6687 0.6768 1.4752 1.4781 2.1883 2.1885 6.0446 6.0446 8.5351 8.5356 8.7818 8.7841 10.7707 10.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2844 ( 7885 PWs) bands (ev): -41.3150 -41.3150 -9.8135 -9.8134 -4.0353 -4.0352 -1.1819 -1.1812 -0.7210 -0.7202 -0.0990 -0.0971 0.5041 0.5054 0.7904 0.8001 1.3469 1.3678 1.8335 1.8417 2.0288 2.0294 4.9922 4.9933 7.7245 7.7249 9.1895 9.1895 10.7307 10.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7884 PWs) bands (ev): -41.3148 -41.3148 -9.8933 -9.8933 -2.5425 -2.5425 -1.5105 -1.5105 -0.5606 -0.5606 -0.3509 -0.3509 -0.0782 -0.0782 0.0128 0.0128 0.5712 0.5712 1.0255 1.0255 2.6705 2.6705 6.9686 6.9686 7.1168 7.1168 9.0755 9.0755 10.7867 10.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1422 ( 7868 PWs) bands (ev): -41.3148 -41.3148 -9.8544 -9.8544 -3.3345 -3.3341 -0.9752 -0.9710 -0.5706 -0.5681 -0.4035 -0.4013 -0.0868 -0.0805 0.5217 0.5273 0.6218 0.6335 1.4195 1.4225 2.5493 2.5513 5.5070 5.5088 8.4590 8.4595 8.6541 8.6571 10.6343 10.6376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2844 ( 7874 PWs) bands (ev): -41.3148 -41.3148 -9.7885 -9.7885 -3.9915 -3.9914 -1.2727 -1.2720 -0.7445 -0.7438 -0.1224 -0.1205 0.5498 0.5514 0.8814 0.8953 1.3727 1.3949 1.9568 1.9598 2.1587 2.1599 4.3335 4.3365 7.6267 7.6271 9.9731 9.9741 10.0420 10.0424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 7883 PWs) bands (ev): -41.3157 -41.3157 -9.9983 -9.9983 -2.5923 -2.5923 -1.8980 -1.8979 -0.3596 -0.3589 -0.3119 -0.3084 0.1143 0.1176 0.3483 0.3723 0.4652 0.4794 1.2860 1.2889 1.5739 1.5756 8.2333 8.2408 8.8319 8.8360 9.2358 9.2420 10.7016 10.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1422 ( 7896 PWs) bands (ev): -41.3157 -41.3157 -9.9578 -9.9577 -3.4918 -3.4917 -0.9012 -0.9007 -0.5207 -0.5085 -0.4153 -0.4054 0.0125 0.0296 0.3865 0.3995 0.7213 0.7323 1.6077 1.6378 1.6983 1.7277 7.4540 7.4613 8.6689 8.6900 9.0051 9.0203 10.5488 10.5519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2844 ( 7915 PWs) bands (ev): -41.3157 -41.3157 -9.8888 -9.8888 -4.1715 -4.1715 -0.8910 -0.8823 -0.6587 -0.6477 -0.0319 -0.0202 0.2940 0.3210 0.4704 0.4844 0.9214 0.9251 1.9687 1.9997 2.1460 2.1756 6.6056 6.6115 7.9144 7.9237 8.5944 8.5977 10.3920 10.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 7900 PWs) bands (ev): -41.3152 -41.3152 -9.9375 -9.9375 -2.5643 -2.5642 -1.6941 -1.6939 -0.4439 -0.4395 -0.3381 -0.3357 0.0661 0.0694 0.1804 0.1819 0.4751 0.4909 1.0803 1.0843 2.0662 2.0666 7.6011 7.6123 8.1024 8.1076 8.9681 8.9785 10.7106 10.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1422 ( 7896 PWs) bands (ev): -41.3152 -41.3152 -9.8980 -9.8979 -3.3999 -3.3997 -0.9035 -0.8976 -0.5750 -0.5513 -0.4343 -0.4179 -0.0260 -0.0047 0.4244 0.4385 0.7463 0.7703 1.4504 1.4620 2.0042 2.0106 6.5423 6.5521 8.2794 8.3053 8.9229 8.9387 10.8433 10.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2844 ( 7888 PWs) bands (ev): -41.3152 -41.3152 -9.8308 -9.8308 -4.0664 -4.0664 -1.0935 -1.0799 -0.7442 -0.7262 -0.0576 -0.0409 0.4090 0.4308 0.7244 0.7298 1.2601 1.2793 1.7859 1.8320 2.0047 2.0506 5.5732 5.5811 7.4503 7.4669 9.0216 9.0243 10.8522 10.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 7875 PWs) bands (ev): -41.3148 -41.3148 -9.8932 -9.8932 -2.5430 -2.5429 -1.5183 -1.5182 -0.5333 -0.5267 -0.3596 -0.3591 -0.0323 -0.0315 0.0326 0.0411 0.5245 0.5522 0.9395 0.9478 2.6293 2.6299 7.2243 7.2368 7.3035 7.3069 8.7891 8.8017 10.2785 10.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1422 ( 7882 PWs) bands (ev): -41.3148 -41.3148 -9.8544 -9.8544 -3.3351 -3.3348 -0.9462 -0.9345 -0.6048 -0.5824 -0.4109 -0.4020 -0.0619 -0.0384 0.4559 0.4588 0.6835 0.7129 1.3358 1.3501 2.5057 2.5083 5.7810 5.7893 8.0122 8.0365 8.8098 8.8253 10.5826 10.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2844 ( 7880 PWs) bands (ev): -41.3148 -41.3148 -9.7885 -9.7885 -3.9919 -3.9919 -1.2335 -1.2182 -0.8049 -0.7834 -0.0872 -0.0698 0.4920 0.5072 0.8795 0.8909 1.3742 1.4294 1.8677 1.9246 2.0933 2.1165 4.6641 4.6704 7.1396 7.1580 9.7096 9.7129 10.6982 10.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7886 PWs) bands (ev): -41.3148 -41.3148 -9.8932 -9.8932 -2.5435 -2.5435 -1.5260 -1.5258 -0.4979 -0.4849 -0.3800 -0.3744 -0.0098 0.0191 0.0577 0.1283 0.4476 0.5342 0.8399 0.8713 2.5908 2.5915 7.3823 7.4069 7.7561 7.7671 8.4813 8.5044 9.6238 9.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1422 ( 7873 PWs) bands (ev): -41.3148 -41.3148 -9.8543 -9.8543 -3.3357 -3.3355 -0.9111 -0.8886 -0.6490 -0.6081 -0.4144 -0.3992 -0.0285 0.0086 0.3950 0.4028 0.7460 0.7818 1.2431 1.2651 2.4660 2.4698 6.1516 6.1732 7.5141 7.5523 8.9867 9.0048 10.4658 10.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2844 ( 7884 PWs) bands (ev): -41.3148 -41.3148 -9.7884 -9.7884 -3.9924 -3.9923 -1.1798 -1.1471 -0.8817 -0.8398 -0.0377 -0.0075 0.4204 0.4480 0.8802 0.8853 1.3816 1.4659 1.7864 1.8791 2.0410 2.0822 5.1026 5.1196 6.5721 6.6044 9.6352 9.6392 11.3508 11.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 7868 PWs) bands (ev): -41.3147 -41.3147 -9.8745 -9.8745 -2.5347 -2.5346 -1.4472 -1.4471 -0.5208 -0.5017 -0.4092 -0.3965 -0.0605 -0.0252 0.0357 0.1492 0.3996 0.5623 0.7254 0.7966 2.8518 2.8523 7.3312 7.3638 7.6993 7.7150 8.2415 8.2746 8.9763 9.0045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1422 ( 7867 PWs) bands (ev): -41.3147 -41.3147 -9.8359 -9.8359 -3.3093 -3.3091 -0.9072 -0.8652 -0.7140 -0.6558 -0.3881 -0.3799 -0.0288 0.0161 0.3836 0.3862 0.7514 0.7897 1.1464 1.1767 2.7125 2.7141 6.0356 6.0666 7.1045 7.1525 9.1284 9.1580 9.9825 10.0041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2844 ( 7861 PWs) bands (ev): -41.3147 -41.3147 -9.7705 -9.7705 -3.9618 -3.9617 -1.2015 -1.1507 -0.9649 -0.9028 -0.0281 0.0067 0.4338 0.4622 0.9351 0.9439 1.3581 1.4733 1.7347 1.8415 2.2615 2.2710 4.9456 4.9697 6.1106 6.1531 10.4576 10.4818 10.5698 10.5856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1652 ev ! total energy = -123.90686973 Ry Harris-Foulkes estimate = -123.90686973 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.71114476 Ry hartree contribution = 35.70816403 Ry xc contribution = -34.95119573 Ry ewald contribution = -76.95269327 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file LiAgC2.save init_run : 5.51s CPU 17.56s WALL ( 1 calls) electrons : 52.14s CPU 54.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 3.45s WALL ( 1 calls) potinit : 0.38s CPU 1.54s WALL ( 1 calls) Called by electrons: c_bands : 42.63s CPU 42.96s WALL ( 10 calls) sum_band : 7.71s CPU 8.00s WALL ( 10 calls) v_of_rho : 0.35s CPU 0.89s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.31s CPU 0.59s WALL ( 11 calls) newd : 1.43s CPU 1.63s WALL ( 11 calls) mix_rho : 0.42s CPU 1.23s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.25s WALL ( 630 calls) cegterg : 40.46s CPU 40.59s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.29s WALL ( 300 calls) addusdens : 0.46s CPU 0.46s WALL ( 10 calls) Called by *egterg: h_psi : 31.40s CPU 32.44s WALL ( 1089 calls) s_psi : 1.37s CPU 1.35s WALL ( 1089 calls) g_psi : 0.06s CPU 0.06s WALL ( 759 calls) cdiaghg : 4.04s CPU 3.92s WALL ( 1059 calls) cegterg:over : 2.32s CPU 2.11s WALL ( 759 calls) cegterg:upda : 0.28s CPU 0.55s WALL ( 759 calls) cegterg:last : 0.16s CPU 0.28s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 28.09s CPU 28.41s WALL ( 1089 calls) h_psi:vnl : 3.25s CPU 3.94s WALL ( 1089 calls) add_vuspsi : 0.73s CPU 1.12s WALL ( 1089 calls) General routines calbec : 3.46s CPU 3.57s WALL ( 1389 calls) fft : 0.80s CPU 1.78s WALL ( 205 calls) fftw : 32.40s CPU 32.51s WALL ( 109572 calls) Parallel routines fft_scatter : 21.91s CPU 21.69s WALL ( 109777 calls) PWSCF : 1m 6.18s CPU 1m42.37s WALL This run was terminated on: 21:24:58 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=