Program PWSCF v.5.1.1 starts on 8Oct2015 at 21:44:27 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 31 30 8 1337 1274 190 Max 32 31 9 1342 1286 193 Sum 1507 1459 421 64259 61413 9201 bravais-lattice index = 14 lattice parameter (alat) = 7.1564 a.u. unit-cell volume = 435.3311 (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 = 424.0000 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)= 7.156392 celldm(2)= 1.000000 celldm(3)= 1.371534 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 1.371534 ) 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 0.729111 ) 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 Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Au 11.00 196.96660 Au( 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 0.1458221), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2916442), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1458221), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2916442), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1458221), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2916442), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1458221), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2916442), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1458221), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2916442), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1458221), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2916442), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1458221), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2916442), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1458221), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2916442), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1458221), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2916442), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1458221), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2916442), 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: 64259 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 61413 G-vectors FFT dimensions: ( 48, 48, 64) 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 ( 1339) G-vector shells 0.00 Mb ( 621) 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) Initial potential from superposition of free atoms starting charge 21.99520, renormalised to 22.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 384.5 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 402.1 secs total energy = -124.36287051 Ry Harris-Foulkes estimate = -125.12680937 Ry estimated scf accuracy < 1.66760642 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-03, avg # of iterations = 2.0 total cpu time spent up to now is 407.2 secs total energy = -124.73400076 Ry Harris-Foulkes estimate = -124.76690925 Ry estimated scf accuracy < 0.09987907 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 2.4 total cpu time spent up to now is 411.8 secs total energy = -124.73355199 Ry Harris-Foulkes estimate = -124.74454324 Ry estimated scf accuracy < 0.02588204 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 3.4 total cpu time spent up to now is 417.1 secs total energy = -124.73785425 Ry Harris-Foulkes estimate = -124.73934645 Ry estimated scf accuracy < 0.00363092 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 3.5 total cpu time spent up to now is 423.0 secs total energy = -124.73859182 Ry Harris-Foulkes estimate = -124.74012716 Ry estimated scf accuracy < 0.00399598 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 2.0 total cpu time spent up to now is 427.1 secs total energy = -124.73898562 Ry Harris-Foulkes estimate = -124.73907161 Ry estimated scf accuracy < 0.00023993 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.7 total cpu time spent up to now is 433.0 secs total energy = -124.73910125 Ry Harris-Foulkes estimate = -124.73910536 Ry estimated scf accuracy < 0.00002843 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.1 total cpu time spent up to now is 436.7 secs total energy = -124.73909376 Ry Harris-Foulkes estimate = -124.73910196 Ry estimated scf accuracy < 0.00001669 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 441.3 secs total energy = -124.73909776 Ry Harris-Foulkes estimate = -124.73909808 Ry estimated scf accuracy < 0.00000050 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 3.3 total cpu time spent up to now is 446.8 secs total energy = -124.73909804 Ry Harris-Foulkes estimate = -124.73909823 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 451.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7669 PWs) bands (ev): -40.6187 -40.6187 -9.9164 -9.9164 -2.6642 -2.6642 -1.2762 -1.2762 0.3567 0.3567 0.5902 0.5902 1.2782 1.2782 1.7847 1.7847 1.8012 1.8012 1.8418 1.8418 2.3021 2.3021 10.3086 10.3086 11.2057 11.2057 11.3486 11.3486 12.0800 12.0800 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 0.1458 ( 7718 PWs) bands (ev): -40.6187 -40.6187 -9.8578 -9.8578 -3.4944 -3.4944 -0.3115 -0.3115 0.2316 0.2316 0.4076 0.4254 1.0483 1.0483 1.3128 1.3521 2.2968 2.2968 2.4276 2.4276 2.7004 2.7252 10.0252 10.0252 10.4260 10.4260 10.6375 10.6410 11.7026 11.7026 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 0.2916 ( 7682 PWs) bands (ev): -40.6187 -40.6187 -9.7562 -9.7562 -4.2459 -4.2459 -0.1458 -0.1458 0.1628 0.1693 0.8395 0.8395 1.0617 1.0617 1.2026 1.2158 2.3062 2.3062 3.1723 3.1723 3.5257 3.5349 9.3199 9.3199 9.5920 9.5950 9.7685 9.7685 10.8127 10.8127 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 ( 7716 PWs) bands (ev): -40.6185 -40.6185 -9.8950 -9.8950 -2.6484 -2.6484 -1.2124 -1.2124 0.3921 0.3921 0.5854 0.5854 1.2219 1.2219 1.7158 1.7158 1.7690 1.7690 1.8530 1.8530 2.3421 2.3421 10.4012 10.4012 10.6151 10.6151 11.2238 11.2238 11.9437 11.9437 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 0.1458 ( 7700 PWs) bands (ev): -40.6185 -40.6185 -9.8370 -9.8370 -3.4601 -3.4600 -0.2885 -0.2879 0.2019 0.2064 0.3939 0.4086 1.1123 1.1315 1.3300 1.3496 2.3021 2.3149 2.3708 2.3826 2.6541 2.6767 9.7126 9.7180 10.3589 10.3641 10.4986 10.4996 11.5865 11.5901 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 0.2916 ( 7690 PWs) bands (ev): -40.6185 -40.6185 -9.7365 -9.7365 -4.2046 -4.2046 -0.1998 -0.1995 0.0863 0.0916 0.8976 0.9039 1.1116 1.1279 1.3041 1.3053 2.3301 2.3309 3.1052 3.1054 3.4691 3.4779 8.7928 8.7960 9.3851 9.3873 9.9305 9.9319 10.9455 10.9457 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 ( 7694 PWs) bands (ev): -40.6180 -40.6180 -9.8425 -9.8425 -2.6098 -2.6098 -1.0418 -1.0418 0.4153 0.4153 0.5539 0.5539 0.9301 0.9301 1.5606 1.5606 1.6966 1.6966 2.1267 2.1267 2.5329 2.5329 9.6792 9.6792 10.2237 10.2237 11.1000 11.1000 11.2861 11.2861 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 0.1458 ( 7699 PWs) bands (ev): -40.6180 -40.6180 -9.7858 -9.7858 -3.3775 -3.3772 -0.2637 -0.2614 0.1259 0.1374 0.3514 0.3610 1.1059 1.1467 1.4952 1.5003 2.2728 2.3013 2.3879 2.4142 2.6579 2.6739 8.6023 8.6138 10.2183 10.2207 10.6584 10.6587 11.2890 11.2954 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 0.2916 ( 7697 PWs) bands (ev): -40.6180 -40.6180 -9.6878 -9.6878 -4.1049 -4.1049 -0.4112 -0.4099 -0.0256 -0.0225 1.0737 1.0828 1.1695 1.1796 1.6370 1.6435 2.4249 2.4308 2.9713 2.9729 3.3590 3.3671 7.5382 7.5424 9.1075 9.1097 10.2099 10.2129 11.2651 11.2675 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 ( 7660 PWs) bands (ev): -40.6174 -40.6174 -9.7885 -9.7885 -2.5701 -2.5701 -0.8359 -0.8359 0.3636 0.3636 0.4978 0.4978 0.5899 0.5899 1.4144 1.4144 1.6066 1.6066 2.4007 2.4007 3.1397 3.1397 8.5623 8.5623 9.2157 9.2157 10.9654 10.9654 11.5982 11.5982 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 0.1458 ( 7687 PWs) bands (ev): -40.6174 -40.6174 -9.7331 -9.7331 -3.2954 -3.2948 -0.3214 -0.3163 0.0968 0.1106 0.3110 0.3177 1.0292 1.0625 1.5371 1.5374 2.2792 2.2954 2.4730 2.4895 3.1242 3.1292 7.3402 7.3471 10.0063 10.0085 10.3142 10.3192 11.4498 11.4565 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 0.2916 ( 7700 PWs) bands (ev): -40.6174 -40.6174 -9.6374 -9.6374 -4.0052 -4.0051 -0.6515 -0.6500 -0.1020 -0.0999 1.0435 1.0506 1.3525 1.3717 2.0587 2.0709 2.5663 2.5926 3.0483 3.0623 3.2939 3.2997 6.1395 6.1397 8.8401 8.8425 10.6379 10.6399 11.5126 11.5164 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 ( 7640 PWs) bands (ev): -40.6172 -40.6172 -9.7657 -9.7657 -2.5530 -2.5530 -0.7331 -0.7331 0.3550 0.3550 0.3717 0.3717 0.5101 0.5101 1.3565 1.3565 1.5677 1.5677 2.4795 2.4795 3.6140 3.6140 7.7408 7.7408 9.0001 9.0001 10.9162 10.9162 11.7437 11.7437 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 0.1458 ( 7674 PWs) bands (ev): -40.6172 -40.6172 -9.7108 -9.7108 -3.2615 -3.2608 -0.3734 -0.3669 0.1020 0.1158 0.3010 0.3076 0.9930 1.0236 1.5017 1.5035 2.2618 2.2705 2.5295 2.5390 3.5730 3.5738 6.6409 6.6416 9.9172 9.9199 10.0730 10.0785 11.5954 11.6045 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 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 0.2916 ( 7690 PWs) bands (ev): -40.6172 -40.6172 -9.6161 -9.6161 -3.9639 -3.9638 -0.7506 -0.7490 -0.1317 -0.1300 1.0201 1.0278 1.4148 1.4387 2.1963 2.2051 2.5979 2.6286 3.2027 3.2152 3.5272 3.5287 5.3043 5.3114 8.7279 8.7303 11.2414 11.2731 11.3166 11.3446 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 ( 7699 PWs) bands (ev): -40.6181 -40.6181 -9.8581 -9.8581 -2.6213 -2.6212 -1.0950 -1.0948 0.4157 0.4205 0.5662 0.5692 1.0386 1.0402 1.5552 1.5596 1.7637 1.7903 1.9822 1.9955 2.4591 2.4644 9.9017 9.9347 10.5331 10.5658 11.0686 11.1013 11.3192 11.3564 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 0.1458 ( 7696 PWs) bands (ev): -40.6181 -40.6181 -9.8010 -9.8010 -3.4017 -3.4015 -0.2632 -0.2614 0.1436 0.1648 0.3581 0.3757 1.1206 1.1765 1.4362 1.4469 2.2585 2.3095 2.3687 2.3927 2.6276 2.6540 8.9789 9.0162 10.1486 10.2206 10.6329 10.6565 11.3726 11.3816 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 0.2916 ( 7698 PWs) bands (ev): -40.6181 -40.6181 -9.7022 -9.7022 -4.1341 -4.1341 -0.3434 -0.3252 -0.0178 0.0074 1.0386 1.0629 1.1270 1.1656 1.5095 1.5258 2.3903 2.3971 2.9820 3.0331 3.3654 3.4108 7.9632 7.9964 9.0587 9.1081 10.1292 10.1371 11.2045 11.2056 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 ( 7676 PWs) bands (ev): -40.6176 -40.6176 -9.8045 -9.8045 -2.5822 -2.5820 -0.9039 -0.9035 0.3915 0.4028 0.5184 0.5206 0.7291 0.7404 1.3418 1.3609 1.7028 1.7249 2.2833 2.2852 2.8758 2.8849 9.2343 9.2643 9.5401 9.5475 10.7902 10.8335 11.5066 11.5319 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 0.1458 ( 7691 PWs) bands (ev): -40.6176 -40.6176 -9.7487 -9.7487 -3.3196 -3.3191 -0.2827 -0.2688 0.0854 0.1264 0.2975 0.3253 1.0493 1.1279 1.5217 1.5747 2.2690 2.3148 2.3812 2.4237 2.9075 2.9157 7.9350 7.9764 9.7174 9.8237 10.5505 10.6097 11.4513 11.4714 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 0.2916 ( 7696 PWs) bands (ev): -40.6176 -40.6176 -9.6523 -9.6523 -4.0345 -4.0344 -0.5633 -0.5344 -0.1328 -0.0929 1.0663 1.1078 1.3056 1.3202 1.8738 1.9186 2.5076 2.5313 2.9477 3.0182 3.2490 3.3367 6.7942 6.8274 8.5789 8.6487 10.4814 10.4916 11.6085 11.6151 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 ( 7681 PWs) bands (ev): -40.6172 -40.6172 -9.7656 -9.7656 -2.5535 -2.5534 -0.7404 -0.7397 0.3482 0.3640 0.4317 0.4383 0.5223 0.5451 1.2113 1.2343 1.6419 1.6641 2.4474 2.4547 3.4921 3.4975 8.1632 8.1699 9.0731 9.1260 10.6029 10.6593 11.5183 11.5187 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 0.1458 ( 7677 PWs) bands (ev): -40.6172 -40.6172 -9.7107 -9.7107 -3.2618 -3.2612 -0.3460 -0.3204 0.0633 0.1112 0.2806 0.2997 0.9886 1.0784 1.4695 1.5661 2.2269 2.2804 2.4895 2.5034 3.4549 3.4603 6.9842 7.0097 9.4262 9.5243 10.2261 10.2915 11.7597 11.7806 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 0.2916 ( 7680 PWs) bands (ev): -40.6172 -40.6172 -9.6160 -9.6160 -3.9641 -3.9640 -0.7173 -0.6854 -0.2087 -0.1634 1.0366 1.0855 1.4234 1.4414 2.1462 2.2040 2.5288 2.6225 3.1187 3.2147 3.4038 3.4311 5.7137 5.7316 8.2574 8.3273 11.0356 11.0477 11.7489 11.7649 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 ( 7694 PWs) bands (ev): -40.6172 -40.6172 -9.7656 -9.7656 -2.5540 -2.5538 -0.7473 -0.7464 0.3721 0.3938 0.4389 0.4628 0.5657 0.6347 1.0663 1.1211 1.7012 1.7402 2.4118 2.4125 3.3830 3.3902 8.7448 8.7629 9.1944 9.2744 10.3045 10.3891 10.7148 10.7627 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 0.1458 ( 7680 PWs) bands (ev): -40.6172 -40.6172 -9.7107 -9.7107 -3.2620 -3.2616 -0.3111 -0.2642 0.0138 0.0972 0.2597 0.2942 0.9999 1.1240 1.4670 1.5989 2.1998 2.3033 2.4252 2.4594 3.3556 3.3602 7.4242 7.4999 8.8790 9.0314 10.4479 10.5292 11.6737 11.7241 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 0.2916 ( 7671 PWs) bands (ev): -40.6172 -40.6172 -9.6160 -9.6160 -3.9644 -3.9643 -0.6694 -0.6050 -0.2998 -0.2159 1.0713 1.1467 1.4254 1.4399 2.0935 2.1794 2.4819 2.5916 3.0638 3.1779 3.3272 3.3808 6.2085 6.2661 7.6824 7.8056 10.9643 10.9779 12.0931 12.1262 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 ( 7662 PWs) bands (ev): -40.6171 -40.6171 -9.7492 -9.7492 -2.5422 -2.5419 -0.6748 -0.6736 0.3643 0.3840 0.4345 0.4346 0.4816 0.5954 0.9394 1.0182 1.6920 1.7375 2.4805 2.4816 3.6335 3.6384 8.5654 8.6106 9.1105 9.2432 10.0064 10.0296 10.1772 10.2500 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 0.1458 ( 7668 PWs) bands (ev): -40.6171 -40.6171 -9.6946 -9.6946 -3.2383 -3.2380 -0.3191 -0.2392 -0.0603 0.0552 0.2696 0.2934 0.9837 1.1232 1.4324 1.6001 2.1553 2.2764 2.4869 2.5027 3.5905 3.5939 7.2569 7.3553 8.4252 8.6019 10.4642 10.5760 11.3534 11.4053 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 0.2916 ( 7666 PWs) bands (ev): -40.6171 -40.6171 -9.6006 -9.6006 -3.9354 -3.9353 -0.7011 -0.6068 -0.3986 -0.2816 1.0750 1.1612 1.4730 1.4829 2.2017 2.2741 2.4619 2.6035 3.0151 3.2094 3.5217 3.5526 5.9977 6.0668 7.2030 7.3536 11.5784 11.5960 11.7818 11.8049 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 4.7285 ev ! total energy = -124.73909813 Ry Harris-Foulkes estimate = -124.73909813 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.02901730 Ry hartree contribution = 27.58444724 Ry xc contribution = -44.51486114 Ry ewald contribution = -76.77966693 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiAuC2.save init_run : 125.87s CPU 255.15s WALL ( 1 calls) electrons : 62.68s CPU 67.09s WALL ( 1 calls) Called by init_run: wfcinit : 113.79s CPU 181.10s WALL ( 1 calls) potinit : 2.39s CPU 9.61s WALL ( 1 calls) Called by electrons: c_bands : 52.75s CPU 54.02s WALL ( 11 calls) sum_band : 7.47s CPU 7.88s WALL ( 11 calls) v_of_rho : 1.25s CPU 5.16s WALL ( 12 calls) v_h : 0.08s CPU 0.08s WALL ( 12 calls) v_xc : 1.17s CPU 3.12s WALL ( 12 calls) newd : 1.15s CPU 3.57s WALL ( 12 calls) mix_rho : 0.39s CPU 1.58s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.47s WALL ( 690 calls) cegterg : 50.33s CPU 51.27s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.31s WALL ( 330 calls) addusdens : 0.50s CPU 0.59s WALL ( 11 calls) Called by *egterg: h_psi : 142.69s CPU 197.07s WALL ( 1220 calls) s_psi : 1.51s CPU 3.73s WALL ( 1220 calls) g_psi : 0.05s CPU 0.07s WALL ( 860 calls) cdiaghg : 6.46s CPU 9.86s WALL ( 1190 calls) cegterg:over : 3.57s CPU 3.35s WALL ( 860 calls) cegterg:upda : 0.36s CPU 0.88s WALL ( 860 calls) cegterg:last : 0.18s CPU 0.31s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 136.38s CPU 184.94s WALL ( 1220 calls) h_psi:vnl : 6.26s CPU 12.02s WALL ( 1220 calls) add_vuspsi : 0.85s CPU 2.83s WALL ( 1220 calls) General routines calbec : 6.23s CPU 9.49s WALL ( 1550 calls) fft : 2.68s CPU 7.94s WALL ( 356 calls) ffts : 0.23s CPU 0.50s WALL ( 92 calls) fftw : 140.24s CPU 185.16s WALL ( 125388 calls) interpolate : 0.46s CPU 0.89s WALL ( 92 calls) Parallel routines fft_scatter : 130.15s CPU 155.66s WALL ( 125836 calls) PWSCF : 3m27.30s CPU 7m36.81s WALL This run was terminated on: 21:51:58 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=