Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:17:46 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 112 112 30 4090 4090 587 Max 113 113 32 4094 4094 589 Sum 4033 4033 1111 147331 147331 21167 bravais-lattice index = 14 lattice parameter (alat) = 11.9013 a.u. unit-cell volume = 1042.7417 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 11.901305 celldm(2)= 1.000000 celldm(3)= 0.714270 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 0.714270 ) 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 1.400031 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 PseudoPot. # 3 for C read from file: /users/gautes/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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 1.00) C 4.00 12.01070 C( 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 ) ( 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 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 ) ( 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2333385), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4666770), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7000156), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2333385), wk = 0.0400000 k( 7) = ( 0.0000000 0.2309401 0.4666770), wk = 0.0400000 k( 8) = ( 0.0000000 0.2309401 -0.7000156), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2333385), wk = 0.0400000 k( 11) = ( 0.0000000 0.4618802 0.4666770), wk = 0.0400000 k( 12) = ( 0.0000000 0.4618802 -0.7000156), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2333385), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4666770), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.7000156), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2333385), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4666770), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.7000156), wk = 0.0400000 k( 21) = ( 0.0000000 0.2309401 -0.2333385), wk = 0.0400000 k( 22) = ( 0.0000000 0.2309401 -0.4666770), wk = 0.0400000 k( 23) = ( 0.0000000 0.4618802 -0.2333385), wk = 0.0400000 k( 24) = ( 0.0000000 0.4618802 -0.4666770), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 21) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0400000 k( 22) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0400000 k( 23) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0400000 k( 24) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0400000 Dense grid: 147331 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 1044, 28) NL pseudopotentials 0.72 Mb ( 522, 90) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 4094) G-vector shells 0.01 Mb ( 1807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 1044, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.08 Mb ( 90, 2, 28) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 19.99048, renormalised to 20.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 9.4 secs total energy = -80.84899572 Ry Harris-Foulkes estimate = -82.83546663 Ry estimated scf accuracy < 2.53452576 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 14.4 secs total energy = -80.59686013 Ry Harris-Foulkes estimate = -83.72716764 Ry estimated scf accuracy < 8.32782668 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.7 secs total energy = -82.14413500 Ry Harris-Foulkes estimate = -82.16449010 Ry estimated scf accuracy < 0.06421947 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.5 total cpu time spent up to now is 22.9 secs total energy = -82.15431162 Ry Harris-Foulkes estimate = -82.15906130 Ry estimated scf accuracy < 0.01157124 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-05, avg # of iterations = 2.6 total cpu time spent up to now is 26.6 secs total energy = -82.15449699 Ry Harris-Foulkes estimate = -82.15580829 Ry estimated scf accuracy < 0.00362728 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 2.6 total cpu time spent up to now is 30.2 secs total energy = -82.15497742 Ry Harris-Foulkes estimate = -82.15500231 Ry estimated scf accuracy < 0.00010342 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.17E-07, avg # of iterations = 5.9 total cpu time spent up to now is 35.4 secs total energy = -82.15499848 Ry Harris-Foulkes estimate = -82.15501882 Ry estimated scf accuracy < 0.00003763 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.5 total cpu time spent up to now is 39.1 secs total energy = -82.15500511 Ry Harris-Foulkes estimate = -82.15500681 Ry estimated scf accuracy < 0.00000374 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.5 total cpu time spent up to now is 42.9 secs total energy = -82.15500562 Ry Harris-Foulkes estimate = -82.15500571 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-10, avg # of iterations = 2.5 total cpu time spent up to now is 46.8 secs total energy = -82.15500566 Ry Harris-Foulkes estimate = -82.15500566 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 2.7 total cpu time spent up to now is 50.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18465 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7675 -15.7675 -11.4665 -11.4665 -9.7893 -9.7893 -5.2566 -5.2566 -5.1134 -5.1134 0.1391 0.1391 1.0065 1.0065 1.3871 1.3871 2.9483 2.9483 3.0570 3.0571 3.0624 3.0624 4.2873 4.2873 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 0.2333 ( 18387 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6523 -15.6523 -12.1329 -12.1329 -9.1063 -9.1063 -5.0607 -5.0607 -4.9291 -4.9291 0.0396 0.0396 0.2860 0.2860 0.3951 0.3951 2.6628 2.6628 3.2705 3.2705 3.2749 3.2749 4.5120 4.5120 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 0.4667 ( 18424 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.3512 -15.3512 -13.0616 -13.0616 -8.1949 -8.1949 -4.5290 -4.5290 -4.4435 -4.4435 -1.4184 -1.4184 -1.0343 -1.0343 0.6621 0.6621 2.0843 2.0843 3.8546 3.8546 3.8591 3.8591 3.8782 3.8782 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 0.0000-0.7000 ( 18400 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.1257 -15.1257 -13.5166 -13.5166 -7.8115 -7.8115 -4.0834 -4.0834 -4.0703 -4.0703 -2.2070 -2.2070 -1.7537 -1.7537 0.9469 0.9469 1.7710 1.7710 3.3486 3.3486 4.7462 4.7462 4.7567 4.7567 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 18429 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.7669 -15.7669 -11.4656 -11.4656 -9.7890 -9.7890 -5.2752 -5.2752 -5.1308 -5.1308 0.2182 0.2182 1.0223 1.0223 1.3705 1.3705 2.6941 2.6941 2.9744 2.9744 3.3635 3.3635 4.2002 4.2002 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 0.2309 0.2333 ( 18394 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6518 -15.6518 -12.1321 -12.1321 -9.1058 -9.1058 -5.0789 -5.0789 -4.9460 -4.9460 -0.1112 -0.1112 0.2321 0.2321 0.7558 0.7558 2.6998 2.6998 2.7419 2.7419 3.5551 3.5551 5.0598 5.0598 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 0.2309 0.4667 ( 18397 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3508 -15.3508 -13.0607 -13.0607 -8.1944 -8.1944 -4.5452 -4.5452 -4.4574 -4.4574 -1.4737 -1.4737 -1.0981 -1.0981 0.9398 0.9398 2.1954 2.1954 3.2243 3.2243 4.0350 4.0350 4.1037 4.1037 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 0.2309-0.7000 ( 18422 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1255 -15.1255 -13.5155 -13.5155 -7.8110 -7.8110 -4.0957 -4.0957 -4.0782 -4.0782 -2.2599 -2.2599 -1.8126 -1.8126 1.1752 1.1752 1.9677 1.9677 3.3467 3.3467 4.1454 4.1454 4.2725 4.2725 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 18398 PWs) bands (ev): -47.0108 -47.0108 -47.0107 -47.0107 -15.7660 -15.7660 -11.4640 -11.4640 -9.7886 -9.7886 -5.3076 -5.3076 -5.1554 -5.1554 0.3302 0.3302 1.0305 1.0305 1.3391 1.3391 2.6017 2.6017 2.9758 2.9758 3.9867 3.9867 4.0824 4.0824 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 0.4619 0.2333 ( 18411 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6509 -15.6509 -12.1306 -12.1306 -9.1051 -9.1051 -5.1109 -5.1109 -4.9696 -4.9696 -0.2364 -0.2364 0.1823 0.1823 1.3086 1.3086 2.2233 2.2233 2.7694 2.7694 3.9021 3.9021 5.0632 5.0632 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 0.4619 0.4667 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3501 -15.3501 -13.0591 -13.0591 -8.1936 -8.1936 -4.5742 -4.5742 -4.4764 -4.4764 -1.5626 -1.5626 -1.1720 -1.1720 1.4893 1.4893 2.3776 2.3776 2.6456 2.6456 4.2625 4.2625 4.3651 4.3651 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 0.4619-0.7000 ( 18402 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1250 -15.1250 -13.5138 -13.5138 -7.8102 -7.8102 -4.1196 -4.1196 -4.0866 -4.0866 -2.3470 -2.3470 -1.8884 -1.8884 1.5524 1.5524 2.4863 2.4863 3.1531 3.1531 3.6359 3.6359 3.8002 3.8002 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 = 0.2000 0.3464-0.0000 ( 18397 PWs) bands (ev): -47.0108 -47.0108 -47.0107 -47.0107 -15.7662 -15.7662 -11.4643 -11.4643 -9.7886 -9.7886 -5.2994 -5.2994 -5.1531 -5.1531 0.3206 0.3206 0.8987 0.8987 1.5723 1.5723 2.5012 2.5012 2.9630 2.9630 3.7015 3.7015 4.1227 4.1227 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 = 0.2000 0.3464 0.2333 ( 18397 PWs) bands (ev): -47.0108 -47.0108 -47.0107 -47.0107 -15.6511 -15.6511 -12.1309 -12.1309 -9.1053 -9.1053 -5.1026 -5.1026 -4.9675 -4.9675 -0.2034 -0.2034 0.1510 0.1510 1.2439 1.2439 2.4155 2.4155 2.6756 2.6756 3.6344 3.6344 5.0293 5.0293 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 = 0.2000 0.3464 0.4667 ( 18404 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3503 -15.3503 -13.0594 -13.0594 -8.1938 -8.1938 -4.5662 -4.5662 -4.4754 -4.4754 -1.5399 -1.5399 -1.1702 -1.1702 1.3864 1.3864 2.3120 2.3120 2.8403 2.8403 4.0632 4.0632 4.2223 4.2224 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 = 0.2000 0.3464-0.7000 ( 18392 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1251 -15.1251 -13.5141 -13.5141 -7.8104 -7.8104 -4.1115 -4.1115 -4.0887 -4.0887 -2.3251 -2.3251 -1.8833 -1.8833 1.4916 1.4916 2.3240 2.3240 3.2880 3.2880 3.8219 3.8219 3.8393 3.8393 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 = 0.2000 0.5774-0.0000 ( 18412 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.7657 -15.7657 -11.4635 -11.4635 -9.7884 -9.7884 -5.3134 -5.3134 -5.1675 -5.1675 0.4073 0.4073 0.7469 0.7469 1.8313 1.8313 2.5829 2.5829 2.8075 2.8075 3.6822 3.6822 4.0772 4.0772 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 0.8955 0.8955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2333 ( 18414 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6506 -15.6506 -12.1302 -12.1302 -9.1049 -9.1049 -5.1163 -5.1163 -4.9815 -4.9815 -0.2325 -0.2325 0.0852 0.0852 1.7622 1.7622 2.1320 2.1320 2.5692 2.5692 3.6154 3.6154 5.0723 5.0723 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4667 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3499 -15.3499 -13.0587 -13.0587 -8.1933 -8.1933 -4.5782 -4.5782 -4.4872 -4.4872 -1.5746 -1.5746 -1.2151 -1.2151 1.8135 1.8135 2.3476 2.3476 2.5663 2.5663 3.9371 3.9371 4.4732 4.4732 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 0.9696 0.9696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.7000 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.1249 -15.1249 -13.5132 -13.5132 -7.8100 -7.8100 -4.1195 -4.1195 -4.0968 -4.0968 -2.3612 -2.3612 -1.9273 -1.9273 1.7073 1.7073 2.8028 2.8028 2.9852 2.9852 3.6460 3.6460 3.7364 3.7364 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 0.2309-0.2333 ( 18394 PWs) bands (ev): -47.0108 -47.0108 -47.0106 -47.0106 -15.6518 -15.6518 -12.1321 -12.1321 -9.1058 -9.1058 -5.0789 -5.0789 -4.9460 -4.9460 -0.1172 -0.1172 0.2376 0.2376 0.7603 0.7603 2.6404 2.6404 2.8738 2.8738 3.4071 3.4071 5.0050 5.0051 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 0.2309-0.4667 ( 18397 PWs) bands (ev): -47.0107 -47.0107 -47.0106 -47.0106 -15.3508 -15.3508 -13.0607 -13.0607 -8.1944 -8.1944 -4.5451 -4.5451 -4.4575 -4.4575 -1.4744 -1.4744 -1.0978 -1.0978 0.9471 0.9471 2.1757 2.1757 3.2949 3.2949 3.9510 3.9510 4.0694 4.0694 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 0.4619-0.2333 ( 18411 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.6509 -15.6509 -12.1306 -12.1306 -9.1051 -9.1051 -5.1109 -5.1109 -4.9696 -4.9696 -0.2416 -0.2416 0.1856 0.1856 1.3249 1.3249 2.2154 2.2154 2.8014 2.8014 3.7709 3.7709 4.8245 4.8245 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 0.4619-0.4667 ( 18416 PWs) bands (ev): -47.0107 -47.0107 -47.0107 -47.0107 -15.3501 -15.3501 -13.0591 -13.0591 -8.1936 -8.1936 -4.5741 -4.5741 -4.4764 -4.4764 -1.5636 -1.5636 -1.1715 -1.1715 1.5209 1.5209 2.2608 2.2608 2.7573 2.7573 4.2406 4.2406 4.3200 4.3200 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 1.8606 ev ! total energy = -82.15500566 Ry Harris-Foulkes estimate = -82.15500566 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -60.54871624 Ry hartree contribution = 32.23689600 Ry xc contribution = -33.45776416 Ry ewald contribution = -20.38537129 Ry smearing contrib. (-TS) = -0.00004996 Ry convergence has been achieved in 11 iterations Writing output data file Li2TeC2.save init_run : 2.14s CPU 2.68s WALL ( 1 calls) electrons : 43.75s CPU 46.55s WALL ( 1 calls) Called by init_run: wfcinit : 1.61s CPU 1.90s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 36.48s CPU 37.98s WALL ( 11 calls) sum_band : 6.28s CPU 6.70s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 0.83s CPU 1.23s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.27s WALL ( 552 calls) cegterg : 34.12s CPU 34.37s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.36s WALL ( 264 calls) addusdens : 0.60s CPU 0.97s WALL ( 11 calls) Called by *egterg: h_psi : 27.67s CPU 27.85s WALL ( 1166 calls) s_psi : 0.64s CPU 0.68s WALL ( 1166 calls) g_psi : 0.12s CPU 0.08s WALL ( 878 calls) cdiaghg : 3.04s CPU 3.10s WALL ( 1142 calls) cegterg:over : 1.03s CPU 0.99s WALL ( 878 calls) cegterg:upda : 1.32s CPU 1.30s WALL ( 878 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 265 calls) cdiaghg:chol : 0.21s CPU 0.21s WALL ( 1142 calls) cdiaghg:inve : 0.02s CPU 0.05s WALL ( 1142 calls) cdiaghg:para : 0.24s CPU 0.23s WALL ( 2284 calls) Called by h_psi: h_psi:vloc : 25.75s CPU 25.98s WALL ( 1166 calls) h_psi:vnl : 1.78s CPU 1.74s WALL ( 1166 calls) add_vuspsi : 0.84s CPU 0.76s WALL ( 1166 calls) General routines calbec : 1.23s CPU 1.26s WALL ( 1430 calls) fft : 0.16s CPU 0.15s WALL ( 224 calls) fftw : 28.62s CPU 28.83s WALL ( 98484 calls) Parallel routines fft_scatter : 8.41s CPU 8.35s WALL ( 98708 calls) PWSCF : 49.22s CPU 56.06s WALL This run was terminated on: 16:18:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=