Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 1 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 51 51 14 1449 1449 216 Max 53 53 15 1452 1452 220 Sum 1843 1843 517 52201 52201 7823 bravais-lattice index = 14 lattice parameter (alat) = 8.0602 a.u. unit-cell volume = 370.2717 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.060188 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Rh 17.00 102.90550 Rh( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 52201 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 372, 44) NL pseudopotentials 0.27 Mb ( 186, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1451) G-vector shells 0.00 Mb ( 390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 372, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.98758, renormalised to 36.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 14.9 secs total energy = -427.06016840 Ry Harris-Foulkes estimate = -427.43365862 Ry estimated scf accuracy < 0.44383378 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.1 total cpu time spent up to now is 25.3 secs total energy = -426.79136254 Ry Harris-Foulkes estimate = -428.00594254 Ry estimated scf accuracy < 4.26484973 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.9 total cpu time spent up to now is 34.6 secs total energy = -427.34984141 Ry Harris-Foulkes estimate = -427.35387564 Ry estimated scf accuracy < 0.00941175 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 2.8 total cpu time spent up to now is 43.5 secs total energy = -427.35179244 Ry Harris-Foulkes estimate = -427.35219382 Ry estimated scf accuracy < 0.00074825 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 2.9 total cpu time spent up to now is 52.5 secs total energy = -427.35197669 Ry Harris-Foulkes estimate = -427.35199746 Ry estimated scf accuracy < 0.00003530 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-08, avg # of iterations = 2.0 total cpu time spent up to now is 60.8 secs total energy = -427.35198380 Ry Harris-Foulkes estimate = -427.35198448 Ry estimated scf accuracy < 0.00000182 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 2.3 total cpu time spent up to now is 68.9 secs total energy = -427.35198401 Ry Harris-Foulkes estimate = -427.35198402 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.1 total cpu time spent up to now is 78.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -67.7735 -67.7735 -38.3914 -38.3914 -35.7204 -35.7204 -35.3515 -35.3515 -34.4944 -34.4944 -34.4944 -34.4944 -4.6908 -4.6908 -4.6908 -4.6908 -4.2460 -4.2460 -4.2267 -4.2267 -4.2267 -4.2267 1.8966 1.8966 7.0682 7.0682 7.0682 7.0682 7.2073 7.2073 8.3270 8.3270 8.3270 8.3270 14.2540 14.2540 14.3385 14.3385 14.3385 14.3385 15.2226 15.2226 15.3440 15.3440 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6510 PWs) bands (ev): -67.7735 -67.7735 -38.3916 -38.3916 -35.7201 -35.7201 -35.3525 -35.3525 -34.4945 -34.4945 -34.4941 -34.4941 -4.6931 -4.6902 -4.6902 -4.6884 -4.2454 -4.2454 -4.2282 -4.2269 -4.2269 -4.2229 2.0820 2.0820 6.9994 6.9994 7.1112 7.1414 7.2592 7.2592 8.2451 8.2451 8.2643 8.3061 12.5213 12.5213 13.9518 13.9518 13.9873 14.0159 14.8115 14.8115 15.5155 15.5156 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 6519 PWs) bands (ev): -67.7735 -67.7735 -38.3922 -38.3922 -35.7191 -35.7191 -35.3547 -35.3547 -34.4948 -34.4948 -34.4934 -34.4934 -4.6934 -4.6888 -4.6888 -4.6876 -4.2439 -4.2439 -4.2276 -4.2276 -4.2262 -4.2195 2.5751 2.5751 6.7862 6.7862 7.1686 7.2103 7.3754 7.3754 8.1886 8.1886 8.2899 8.3485 10.3421 10.3421 13.2568 13.2568 13.3442 13.3822 14.6889 14.6889 15.2742 15.2742 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 6520 PWs) bands (ev): -67.7734 -67.7734 -38.3927 -38.3927 -35.7183 -35.7183 -35.3565 -35.3565 -34.4950 -34.4950 -34.4928 -34.4928 -4.6916 -4.6890 -4.6878 -4.6878 -4.2426 -4.2426 -4.2284 -4.2284 -4.2221 -4.2192 3.0986 3.0986 6.5956 6.5956 7.1526 7.1693 7.3588 7.3588 8.3096 8.3096 8.4905 8.5163 8.9859 8.9859 12.6222 12.6222 12.7692 12.7870 14.6915 14.6915 15.0094 15.0134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6510 PWs) bands (ev): -67.7735 -67.7735 -38.3916 -38.3916 -35.7201 -35.7201 -35.3525 -35.3525 -34.4945 -34.4945 -34.4941 -34.4941 -4.6931 -4.6902 -4.6902 -4.6884 -4.2454 -4.2454 -4.2282 -4.2269 -4.2269 -4.2229 2.0820 2.0820 6.9994 6.9994 7.1112 7.1414 7.2592 7.2592 8.2451 8.2451 8.2643 8.3061 12.5213 12.5213 13.9518 13.9518 13.9873 14.0159 14.8115 14.8115 15.5155 15.5155 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 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 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 6527 PWs) bands (ev): -67.7735 -67.7735 -38.3917 -38.3917 -35.7199 -35.7199 -35.3528 -35.3528 -34.4947 -34.4947 -34.4939 -34.4939 -4.6923 -4.6923 -4.6884 -4.6884 -4.2453 -4.2453 -4.2282 -4.2282 -4.2238 -4.2238 2.1465 2.1465 7.0054 7.0054 7.1528 7.1528 7.2643 7.2643 8.1058 8.1058 8.3719 8.3719 12.8140 12.8140 12.9097 12.9097 13.5905 13.5905 14.6954 14.6954 16.0761 16.0761 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 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 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6526 PWs) bands (ev): -67.7735 -67.7735 -38.3923 -38.3921 -35.7191 -35.7191 -35.3553 -35.3540 -34.4951 -34.4950 -34.4938 -34.4926 -4.6934 -4.6905 -4.6880 -4.6867 -4.2444 -4.2441 -4.2282 -4.2276 -4.2240 -4.2203 2.5475 2.5501 6.8314 6.8445 7.2166 7.2612 7.3858 7.3997 7.9998 8.0000 8.3953 8.4178 10.9175 10.9429 12.0733 12.0797 12.8662 12.9245 15.1573 15.1604 15.7215 15.7431 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 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 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6535 PWs) bands (ev): -67.7734 -67.7734 -38.3928 -38.3925 -35.7183 -35.7182 -35.3580 -35.3553 -34.4956 -34.4953 -34.4935 -34.4912 -4.6928 -4.6898 -4.6875 -4.6855 -4.2433 -4.2423 -4.2289 -4.2272 -4.2217 -4.2190 3.1004 3.1082 6.6486 6.6567 7.1939 7.2223 7.4135 7.4190 8.2218 8.2295 8.4859 8.5031 9.2239 9.2248 11.7042 11.7064 12.0099 12.0544 14.9461 14.9539 16.0626 16.0967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6525 PWs) bands (ev): -67.7734 -67.7734 -38.3930 -38.3926 -35.7180 -35.7179 -35.3589 -35.3555 -34.4959 -34.4954 -34.4934 -34.4907 -4.6915 -4.6913 -4.6868 -4.6851 -4.2428 -4.2417 -4.2292 -4.2274 -4.2206 -4.2191 3.3156 3.3271 6.6298 6.6346 7.1233 7.1283 7.3978 7.4163 8.2690 8.2986 8.5107 8.5525 8.7718 8.8664 11.3383 11.3758 12.0549 12.0794 14.8178 14.8201 15.8991 15.9057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6525 PWs) bands (ev): -67.7734 -67.7734 -38.3927 -38.3924 -35.7186 -35.7185 -35.3574 -35.3546 -34.4957 -34.4952 -34.4936 -34.4915 -4.6934 -4.6902 -4.6867 -4.6863 -4.2434 -4.2430 -4.2281 -4.2277 -4.2238 -4.2187 2.9117 2.9189 6.7514 6.7571 7.1222 7.1375 7.4427 7.4828 8.0449 8.0998 8.4901 8.5020 9.7544 9.7673 11.3391 11.3609 13.0737 13.1095 14.7484 14.7533 15.8075 15.8185 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6515 PWs) bands (ev): -67.7735 -67.7735 -38.3921 -38.3919 -35.7195 -35.7195 -35.3545 -35.3533 -34.4950 -34.4948 -34.4939 -34.4930 -4.6938 -4.6897 -4.6893 -4.6870 -4.2446 -4.2445 -4.2282 -4.2267 -4.2264 -4.2207 2.3746 2.3771 6.9016 6.9116 7.1403 7.1729 7.3586 7.3814 8.0432 8.0885 8.3418 8.3840 11.5750 11.6404 11.9385 12.0015 14.2699 14.3168 14.7460 14.7578 15.7062 15.7083 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 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6519 PWs) bands (ev): -67.7735 -67.7735 -38.3922 -38.3922 -35.7191 -35.7191 -35.3547 -35.3547 -34.4948 -34.4948 -34.4934 -34.4934 -4.6934 -4.6888 -4.6888 -4.6876 -4.2439 -4.2439 -4.2276 -4.2276 -4.2262 -4.2195 2.5751 2.5751 6.7862 6.7862 7.1686 7.2103 7.3754 7.3754 8.1886 8.1886 8.2899 8.3485 10.3421 10.3421 13.2568 13.2568 13.3442 13.3822 14.6889 14.6889 15.2742 15.2742 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 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 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6526 PWs) bands (ev): -67.7735 -67.7735 -38.3923 -38.3921 -35.7191 -35.7191 -35.3553 -35.3540 -34.4951 -34.4950 -34.4938 -34.4926 -4.6934 -4.6905 -4.6880 -4.6867 -4.2444 -4.2441 -4.2282 -4.2276 -4.2240 -4.2203 2.5475 2.5501 6.8314 6.8445 7.2166 7.2612 7.3858 7.3997 7.9998 8.0000 8.3953 8.4178 10.9175 10.9429 12.0733 12.0797 12.8662 12.9245 15.1573 15.1604 15.7215 15.7431 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 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 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6506 PWs) bands (ev): -67.7734 -67.7734 -38.3925 -38.3925 -35.7185 -35.7185 -35.3558 -35.3558 -34.4953 -34.4953 -34.4928 -34.4928 -4.6917 -4.6917 -4.6866 -4.6866 -4.2438 -4.2438 -4.2276 -4.2276 -4.2204 -4.2204 2.8477 2.8477 6.6762 6.6762 7.4404 7.4404 7.5575 7.5575 7.8305 7.8305 8.4754 8.4754 10.9594 10.9594 11.0759 11.0759 11.3731 11.3731 14.9761 14.9761 15.3524 15.3524 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 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 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6538 PWs) bands (ev): -67.7734 -67.7734 -38.3930 -38.3927 -35.7177 -35.7177 -35.3588 -35.3561 -34.4959 -34.4957 -34.4933 -34.4909 -4.6920 -4.6901 -4.6869 -4.6849 -4.2435 -4.2420 -4.2290 -4.2258 -4.2193 -4.2188 3.3442 3.3527 6.4374 6.4395 7.4764 7.4836 7.6896 7.7136 8.0879 8.1169 8.5227 8.5231 9.4060 9.4386 10.4881 10.4888 10.7912 10.8466 15.0017 15.0064 15.9186 15.9213 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6543 PWs) bands (ev): -67.7734 -67.7734 -38.3933 -38.3927 -35.7174 -35.7173 -35.3607 -35.3557 -34.4967 -34.4959 -34.4934 -34.4895 -4.6923 -4.6911 -4.6864 -4.6830 -4.2433 -4.2407 -4.2300 -4.2248 -4.2206 -4.2173 3.6546 3.6743 6.4691 6.4875 7.3341 7.3359 7.6607 7.7105 8.1494 8.2195 8.3948 8.4350 8.7979 8.8821 10.1606 10.2158 10.8139 10.8459 14.9149 14.9154 17.3618 17.3679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6541 PWs) bands (ev): -67.7734 -67.7734 -38.3932 -38.3926 -35.7178 -35.7177 -35.3601 -35.3551 -34.4967 -34.4957 -34.4934 -34.4897 -4.6927 -4.6918 -4.6858 -4.6837 -4.2431 -4.2414 -4.2294 -4.2263 -4.2216 -4.2175 3.4051 3.4225 6.8056 6.8518 6.9303 6.9587 7.5780 7.6757 8.0213 8.1155 8.3830 8.4754 9.3977 9.5728 9.9035 9.9332 11.8342 11.8676 14.8202 14.8237 17.2622 17.2742 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6568 0.1777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6525 PWs) bands (ev): -67.7734 -67.7734 -38.3927 -38.3924 -35.7186 -35.7185 -35.3574 -35.3546 -34.4957 -34.4952 -34.4936 -34.4915 -4.6934 -4.6902 -4.6867 -4.6863 -4.2434 -4.2430 -4.2281 -4.2277 -4.2238 -4.2187 2.9117 2.9189 6.7514 6.7571 7.1222 7.1375 7.4427 7.4828 8.0449 8.0998 8.4901 8.5020 9.7544 9.7673 11.3391 11.3609 13.0737 13.1095 14.7484 14.7533 15.8075 15.8185 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6520 PWs) bands (ev): -67.7734 -67.7734 -38.3927 -38.3927 -35.7183 -35.7183 -35.3565 -35.3565 -34.4950 -34.4950 -34.4928 -34.4928 -4.6916 -4.6890 -4.6878 -4.6878 -4.2426 -4.2426 -4.2284 -4.2284 -4.2221 -4.2192 3.0986 3.0986 6.5956 6.5956 7.1526 7.1693 7.3588 7.3588 8.3096 8.3096 8.4905 8.5163 8.9859 8.9859 12.6222 12.6222 12.7692 12.7870 14.6915 14.6915 15.0092 15.0130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6535 PWs) bands (ev): -67.7734 -67.7734 -38.3928 -38.3925 -35.7183 -35.7182 -35.3580 -35.3553 -34.4956 -34.4953 -34.4935 -34.4912 -4.6928 -4.6898 -4.6875 -4.6855 -4.2433 -4.2423 -4.2289 -4.2272 -4.2217 -4.2190 3.1004 3.1082 6.6486 6.6567 7.1939 7.2223 7.4135 7.4190 8.2218 8.2295 8.4859 8.5031 9.2239 9.2248 11.7042 11.7064 12.0099 12.0544 14.9461 14.9539 16.0626 16.0973 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6538 PWs) bands (ev): -67.7734 -67.7734 -38.3930 -38.3927 -35.7177 -35.7177 -35.3588 -35.3561 -34.4959 -34.4957 -34.4933 -34.4909 -4.6920 -4.6901 -4.6869 -4.6849 -4.2435 -4.2420 -4.2290 -4.2258 -4.2193 -4.2188 3.3442 3.3527 6.4374 6.4395 7.4764 7.4836 7.6896 7.7136 8.0879 8.1169 8.5227 8.5231 9.4060 9.4386 10.4881 10.4888 10.7912 10.8466 15.0017 15.0064 15.9186 15.9213 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6530 PWs) bands (ev): -67.7734 -67.7734 -38.3930 -38.3930 -35.7171 -35.7171 -35.3584 -35.3584 -34.4958 -34.4958 -34.4921 -34.4921 -4.6894 -4.6894 -4.6867 -4.6867 -4.2422 -4.2422 -4.2274 -4.2274 -4.2175 -4.2175 3.7204 3.7204 6.0746 6.0746 7.8568 7.8568 8.0427 8.0427 8.1708 8.1708 8.5755 8.5755 9.4637 9.4637 9.6271 9.6271 9.6516 9.6516 14.8330 14.8330 15.4753 15.4753 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4949-0.6999 ( 6541 PWs) bands (ev): -67.7734 -67.7734 -38.3933 -38.3929 -35.7170 -35.7170 -35.3605 -35.3570 -34.4962 -34.4960 -34.4932 -34.4902 -4.6907 -4.6898 -4.6871 -4.6841 -4.2431 -4.2408 -4.2296 -4.2245 -4.2195 -4.2161 3.8832 3.8984 6.0603 6.0700 7.8506 7.9763 8.0643 8.0771 8.1981 8.2611 8.3861 8.4826 8.7230 8.7380 9.6853 9.7384 9.7844 9.8193 14.9213 14.9236 15.9602 15.9629 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9989 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6543 PWs) bands (ev): -67.7734 -67.7734 -38.3933 -38.3927 -35.7174 -35.7173 -35.3607 -35.3557 -34.4967 -34.4959 -34.4934 -34.4895 -4.6923 -4.6911 -4.6864 -4.6830 -4.2433 -4.2407 -4.2300 -4.2248 -4.2206 -4.2173 3.6546 3.6743 6.4691 6.4875 7.3341 7.3359 7.6607 7.7105 8.1494 8.2195 8.3948 8.4350 8.7979 8.8821 10.1606 10.2158 10.8139 10.8459 14.9149 14.9154 17.3618 17.3679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6525 PWs) bands (ev): -67.7734 -67.7734 -38.3930 -38.3926 -35.7180 -35.7179 -35.3589 -35.3555 -34.4959 -34.4954 -34.4934 -34.4907 -4.6915 -4.6913 -4.6868 -4.6851 -4.2428 -4.2417 -4.2292 -4.2274 -4.2206 -4.2191 3.3156 3.3271 6.6298 6.6346 7.1233 7.1283 7.3978 7.4163 8.2690 8.2986 8.5107 8.5525 8.7718 8.8664 11.3383 11.3758 12.0549 12.0794 14.8178 14.8201 15.8991 15.9057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6526 PWs) bands (ev): -67.7735 -67.7735 -38.3923 -38.3921 -35.7191 -35.7191 -35.3553 -35.3540 -34.4951 -34.4950 -34.4938 -34.4926 -4.6934 -4.6905 -4.6880 -4.6867 -4.2444 -4.2441 -4.2282 -4.2276 -4.2240 -4.2203 2.5475 2.5501 6.8314 6.8445 7.2166 7.2612 7.3858 7.3997 7.9998 8.0000 8.3953 8.4178 10.9175 10.9429 12.0733 12.0797 12.8662 12.9245 15.1573 15.1604 15.7215 15.7431 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 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 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6515 PWs) bands (ev): -67.7735 -67.7735 -38.3921 -38.3919 -35.7195 -35.7195 -35.3545 -35.3533 -34.4950 -34.4948 -34.4939 -34.4930 -4.6938 -4.6897 -4.6893 -4.6870 -4.2446 -4.2445 -4.2282 -4.2267 -4.2264 -4.2207 2.3746 2.3771 6.9016 6.9116 7.1403 7.1729 7.3586 7.3814 8.0432 8.0885 8.3418 8.3840 11.5750 11.6404 11.9385 12.0015 14.2699 14.3168 14.7460 14.7578 15.7062 15.7083 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 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6535 PWs) bands (ev): -67.7734 -67.7734 -38.3928 -38.3924 -35.7183 -35.7183 -35.3579 -35.3549 -34.4959 -34.4954 -34.4935 -34.4912 -4.6932 -4.6905 -4.6867 -4.6854 -4.2438 -4.2426 -4.2287 -4.2267 -4.2218 -4.2190 3.0032 3.0112 6.7030 6.7158 7.1857 7.2112 7.5664 7.6354 7.9202 8.0086 8.5104 8.5163 10.0496 10.0721 10.6097 10.6526 12.1112 12.1812 15.3851 15.4079 16.0951 16.1056 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 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 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6531 PWs) bands (ev): -67.7734 -67.7734 -38.3932 -38.3926 -35.7176 -35.7176 -35.3602 -35.3554 -34.4966 -34.4958 -34.4934 -34.4898 -4.6928 -4.6910 -4.6865 -4.6834 -4.2435 -4.2409 -4.2298 -4.2257 -4.2200 -4.2185 3.4794 3.4964 6.6783 6.6858 7.0176 7.0641 7.6468 7.6894 8.1403 8.1984 8.4466 8.5538 8.9373 9.0576 10.2761 10.3288 11.3388 11.3947 15.2842 15.3147 16.3571 16.4497 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6535 PWs) bands (ev): -67.7734 -67.7734 -38.3928 -38.3925 -35.7183 -35.7182 -35.3580 -35.3553 -34.4956 -34.4953 -34.4935 -34.4912 -4.6928 -4.6898 -4.6875 -4.6855 -4.2433 -4.2423 -4.2289 -4.2272 -4.2217 -4.2190 3.1004 3.1082 6.6486 6.6567 7.1939 7.2223 7.4135 7.4190 8.2218 8.2295 8.4859 8.5031 9.2239 9.2248 11.7042 11.7064 12.0099 12.0544 14.9461 14.9539 16.0621 16.0967 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6525 PWs) bands (ev): -67.7734 -67.7734 -38.3927 -38.3924 -35.7186 -35.7185 -35.3574 -35.3546 -34.4957 -34.4952 -34.4936 -34.4915 -4.6934 -4.6902 -4.6867 -4.6863 -4.2434 -4.2430 -4.2281 -4.2277 -4.2238 -4.2187 2.9117 2.9189 6.7514 6.7571 7.1222 7.1375 7.4427 7.4828 8.0449 8.0998 8.4901 8.5020 9.7544 9.7673 11.3391 11.3609 13.0737 13.1095 14.7484 14.7533 15.8075 15.8185 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6535 PWs) bands (ev): -67.7734 -67.7734 -38.3928 -38.3924 -35.7183 -35.7183 -35.3579 -35.3549 -34.4959 -34.4954 -34.4935 -34.4912 -4.6932 -4.6905 -4.6867 -4.6854 -4.2438 -4.2426 -4.2287 -4.2267 -4.2218 -4.2190 3.0032 3.0112 6.7030 6.7158 7.1857 7.2112 7.5664 7.6354 7.9202 8.0086 8.5104 8.5163 10.0496 10.0721 10.6097 10.6526 12.1112 12.1812 15.3851 15.4079 16.0951 16.1056 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 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 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6538 PWs) bands (ev): -67.7734 -67.7734 -38.3930 -38.3927 -35.7177 -35.7177 -35.3588 -35.3561 -34.4959 -34.4957 -34.4933 -34.4909 -4.6920 -4.6901 -4.6869 -4.6849 -4.2435 -4.2420 -4.2290 -4.2258 -4.2193 -4.2188 3.3442 3.3527 6.4374 6.4395 7.4764 7.4836 7.6896 7.7136 8.0879 8.1169 8.5227 8.5231 9.4060 9.4386 10.4881 10.4888 10.7912 10.8466 15.0017 15.0064 15.9186 15.9213 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6551 PWs) bands (ev): -67.7734 -67.7734 -38.3933 -38.3928 -35.7172 -35.7172 -35.3607 -35.3562 -34.4965 -34.4960 -34.4934 -34.4898 -4.6923 -4.6898 -4.6871 -4.6832 -4.2437 -4.2405 -4.2301 -4.2238 -4.2200 -4.2172 3.7362 3.7536 6.3018 6.3112 7.4018 7.4674 7.9486 8.0598 8.1545 8.2075 8.4482 8.5749 8.9966 9.0985 9.4399 9.4789 10.4612 10.5169 15.2762 15.2845 16.2205 16.2229 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 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.4124-0.5832 ( 6557 PWs) bands (ev): -67.7734 -67.7734 -38.3934 -38.3928 -35.7172 -35.7171 -35.3615 -35.3557 -34.4971 -34.4961 -34.4934 -34.4890 -4.6932 -4.6901 -4.6869 -4.6820 -4.2439 -4.2398 -4.2306 -4.2232 -4.2206 -4.2173 3.8016 3.8258 6.5748 6.6010 7.0221 7.0576 7.8343 7.9667 8.1338 8.2584 8.4026 8.5114 8.9798 9.0782 9.3782 9.4416 10.6149 10.6569 15.4364 15.4469 17.1769 17.2196 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 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429 0.4124-0.4082 ( 6531 PWs) bands (ev): -67.7734 -67.7734 -38.3932 -38.3926 -35.7176 -35.7176 -35.3602 -35.3554 -34.4966 -34.4958 -34.4934 -34.4898 -4.6928 -4.6910 -4.6865 -4.6834 -4.2435 -4.2409 -4.2298 -4.2257 -4.2200 -4.2185 3.4794 3.4964 6.6783 6.6858 7.0176 7.0641 7.6468 7.6894 8.1403 8.1984 8.4466 8.5538 8.9373 9.0576 10.2761 10.3288 11.3388 11.3947 15.2842 15.3147 16.3571 16.4497 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6525 PWs) bands (ev): -67.7734 -67.7734 -38.3930 -38.3926 -35.7180 -35.7179 -35.3589 -35.3555 -34.4959 -34.4954 -34.4934 -34.4907 -4.6915 -4.6913 -4.6868 -4.6851 -4.2428 -4.2417 -4.2292 -4.2274 -4.2206 -4.2191 3.3156 3.3271 6.6298 6.6346 7.1233 7.1283 7.3978 7.4163 8.2690 8.2986 8.5107 8.5525 8.7718 8.8664 11.3383 11.3758 12.0549 12.0794 14.8178 14.8201 15.8991 15.9057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6531 PWs) bands (ev): -67.7734 -67.7734 -38.3932 -38.3926 -35.7176 -35.7176 -35.3602 -35.3554 -34.4966 -34.4958 -34.4934 -34.4898 -4.6928 -4.6910 -4.6865 -4.6834 -4.2435 -4.2409 -4.2298 -4.2257 -4.2200 -4.2185 3.4794 3.4964 6.6783 6.6858 7.0176 7.0641 7.6468 7.6894 8.1403 8.1984 8.4466 8.5538 8.9373 9.0576 10.2761 10.3288 11.3388 11.3947 15.2842 15.3147 16.3571 16.4497 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6551 PWs) bands (ev): -67.7734 -67.7734 -38.3933 -38.3928 -35.7172 -35.7172 -35.3607 -35.3562 -34.4965 -34.4960 -34.4934 -34.4898 -4.6923 -4.6898 -4.6871 -4.6832 -4.2437 -4.2405 -4.2301 -4.2238 -4.2200 -4.2172 3.7362 3.7536 6.3018 6.3112 7.4018 7.4674 7.9486 8.0598 8.1545 8.2075 8.4482 8.5749 8.9966 9.0985 9.4399 9.4789 10.4612 10.5169 15.2762 15.2845 16.2205 16.2229 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 1.0000 1.0000 1.0000 1.0000 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 k = 0.1429-0.5774-0.4082 ( 6541 PWs) bands (ev): -67.7734 -67.7734 -38.3933 -38.3929 -35.7170 -35.7170 -35.3605 -35.3570 -34.4962 -34.4960 -34.4932 -34.4902 -4.6907 -4.6898 -4.6871 -4.6841 -4.2431 -4.2408 -4.2296 -4.2245 -4.2195 -4.2161 3.8832 3.8984 6.0603 6.0700 7.8506 7.9763 8.0643 8.0771 8.1981 8.2611 8.3861 8.4826 8.7230 8.7380 9.6853 9.7384 9.7844 9.8193 14.9213 14.9236 15.9602 15.9629 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9989 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6543 PWs) bands (ev): -67.7734 -67.7734 -38.3933 -38.3927 -35.7174 -35.7173 -35.3607 -35.3557 -34.4967 -34.4959 -34.4934 -34.4895 -4.6923 -4.6911 -4.6864 -4.6830 -4.2433 -4.2407 -4.2300 -4.2248 -4.2206 -4.2173 3.6546 3.6743 6.4691 6.4875 7.3341 7.3359 7.6607 7.7105 8.1494 8.2195 8.3948 8.4350 8.7979 8.8821 10.1606 10.2158 10.8139 10.8459 14.9149 14.9154 17.3618 17.3679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6531 PWs) bands (ev): -67.7734 -67.7734 -38.3932 -38.3926 -35.7176 -35.7176 -35.3602 -35.3554 -34.4966 -34.4958 -34.4934 -34.4898 -4.6928 -4.6910 -4.6865 -4.6834 -4.2435 -4.2409 -4.2298 -4.2257 -4.2200 -4.2185 3.4794 3.4964 6.6783 6.6858 7.0176 7.0641 7.6468 7.6894 8.1403 8.1984 8.4466 8.5538 8.9373 9.0576 10.2761 10.3288 11.3388 11.3947 15.2842 15.3147 16.3571 16.4497 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6541 PWs) bands (ev): -67.7734 -67.7734 -38.3932 -38.3926 -35.7178 -35.7177 -35.3601 -35.3551 -34.4967 -34.4957 -34.4934 -34.4897 -4.6927 -4.6918 -4.6858 -4.6837 -4.2431 -4.2414 -4.2294 -4.2263 -4.2216 -4.2175 3.4051 3.4225 6.8056 6.8518 6.9303 6.9587 7.5780 7.6757 8.0213 8.1155 8.3830 8.4754 9.3977 9.5728 9.9035 9.9332 11.8342 11.8676 14.8202 14.8237 17.2622 17.2742 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6568 0.1777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6557 PWs) bands (ev): -67.7734 -67.7734 -38.3934 -38.3928 -35.7172 -35.7171 -35.3615 -35.3557 -34.4971 -34.4961 -34.4934 -34.4890 -4.6932 -4.6901 -4.6869 -4.6820 -4.2439 -4.2398 -4.2306 -4.2232 -4.2206 -4.2173 3.8016 3.8258 6.5748 6.6010 7.0221 7.0576 7.8343 7.9667 8.1338 8.2584 8.4026 8.5114 8.9798 9.0782 9.3782 9.4416 10.6149 10.6569 15.4364 15.4469 17.1769 17.2196 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 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 9.9124 ev ! total energy = -427.35198402 Ry Harris-Foulkes estimate = -427.35198402 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -226.33384554 Ry hartree contribution = 133.28264788 Ry xc contribution = -80.60927119 Ry ewald contribution = -253.69147592 Ry smearing contrib. (-TS) = -0.00003926 Ry convergence has been achieved in 8 iterations Writing output data file Li2GaRh.save init_run : 7.22s CPU 3.78s WALL ( 1 calls) electrons : 139.08s CPU 71.87s WALL ( 1 calls) Called by init_run: wfcinit : 6.30s CPU 3.28s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 117.68s CPU 60.72s WALL ( 8 calls) sum_band : 19.75s CPU 10.25s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.10s CPU 0.05s WALL ( 9 calls) newd : 1.67s CPU 0.88s WALL ( 9 calls) mix_rho : 0.09s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.19s WALL ( 748 calls) cegterg : 114.33s CPU 59.03s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.62s CPU 1.35s WALL ( 352 calls) addusdens : 0.65s CPU 0.41s WALL ( 8 calls) Called by *egterg: h_psi : 89.92s CPU 46.61s WALL ( 1403 calls) s_psi : 2.98s CPU 1.48s WALL ( 1403 calls) g_psi : 0.14s CPU 0.06s WALL ( 1007 calls) cdiaghg : 18.64s CPU 9.49s WALL ( 1359 calls) cegterg:over : 2.82s CPU 1.45s WALL ( 1007 calls) cegterg:upda : 2.38s CPU 1.24s WALL ( 1007 calls) cegterg:last : 0.78s CPU 0.42s WALL ( 352 calls) cdiaghg:chol : 1.14s CPU 0.54s WALL ( 1359 calls) cdiaghg:inve : 0.41s CPU 0.24s WALL ( 1359 calls) cdiaghg:para : 0.93s CPU 0.51s WALL ( 2718 calls) Called by h_psi: h_psi:vloc : 83.71s CPU 43.40s WALL ( 1403 calls) h_psi:vnl : 6.06s CPU 3.10s WALL ( 1403 calls) add_vuspsi : 3.34s CPU 1.71s WALL ( 1403 calls) General routines calbec : 3.46s CPU 1.81s WALL ( 1755 calls) fft : 0.27s CPU 0.14s WALL ( 167 calls) fftw : 94.76s CPU 49.00s WALL ( 203708 calls) Parallel routines fft_scatter : 27.85s CPU 14.66s WALL ( 203875 calls) PWSCF : 2m31.14s CPU 1m22.79s WALL This run was terminated on: 4: 1:24 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=