Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 7: 9 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 90 90 25 4964 4964 721 Max 91 91 26 4971 4971 724 Sum 3275 3275 905 178859 178859 26003 bravais-lattice index = 14 lattice parameter (alat) = 8.4244 a.u. unit-cell volume = 1266.6310 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 8.424398 celldm(2)= 1.406460 celldm(3)= 1.506281 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.406460 0.000000 ) a(3) = ( 0.000000 0.000000 1.506281 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.711005 -0.000000 ) b(3) = ( 0.000000 0.000000 0.663887 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1659717), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3319434), wk = 0.0104167 k( 4) = ( 0.0000000 0.1777512 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1777512 0.1659717), wk = 0.0208333 k( 6) = ( 0.0000000 0.1777512 -0.3319434), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3555024 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3555024 0.1659717), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3555024 -0.3319434), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1659717), wk = 0.0416667 k( 12) = ( 0.1666667 -0.0000000 -0.3319434), wk = 0.0208333 k( 13) = ( 0.1666667 0.1777512 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1777512 0.1659717), wk = 0.0416667 k( 15) = ( 0.1666667 0.1777512 -0.3319434), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3555024 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3555024 0.1659717), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3555024 -0.3319434), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1659717), wk = 0.0416667 k( 21) = ( 0.3333333 -0.0000000 -0.3319434), wk = 0.0208333 k( 22) = ( 0.3333333 0.1777512 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1777512 0.1659717), wk = 0.0416667 k( 24) = ( 0.3333333 0.1777512 -0.3319434), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3555024 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3555024 0.1659717), wk = 0.0416667 k( 27) = ( 0.3333333 -0.3555024 -0.3319434), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1659717), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3319434), wk = 0.0104167 k( 31) = ( -0.5000000 0.1777512 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1777512 0.1659717), wk = 0.0208333 k( 33) = ( -0.5000000 0.1777512 -0.3319434), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3555024 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3555024 0.1659717), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3555024 -0.3319434), wk = 0.0104167 k( 37) = ( 0.0000000 0.1777512 -0.1659717), wk = 0.0208333 k( 38) = ( -0.1666667 0.1777512 -0.1659717), wk = 0.0416667 k( 39) = ( -0.3333333 0.1777512 -0.1659717), wk = 0.0416667 k( 40) = ( 0.5000000 0.1777512 -0.1659717), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 38) = ( -0.1666667 0.2500000 -0.2500000), wk = 0.0416667 k( 39) = ( -0.3333333 0.2500000 -0.2500000), wk = 0.0416667 k( 40) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0208333 Dense grid: 178859 G-vectors FFT dimensions: ( 60, 80, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 1272, 48) NL pseudopotentials 1.48 Mb ( 636, 152) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4971) G-vector shells 0.02 Mb ( 2531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.73 Mb ( 1272, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.22 Mb ( 152, 2, 48) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 39.94344, renormalised to 40.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 76.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 21.2 secs total energy = -218.06269948 Ry Harris-Foulkes estimate = -218.41789836 Ry estimated scf accuracy < 0.51566763 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.3 secs total energy = -218.17218780 Ry Harris-Foulkes estimate = -218.33815769 Ry estimated scf accuracy < 0.32261068 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 2.0 total cpu time spent up to now is 47.0 secs total energy = -218.24766961 Ry Harris-Foulkes estimate = -218.25137089 Ry estimated scf accuracy < 0.00883475 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 4.2 total cpu time spent up to now is 60.5 secs total energy = -218.24996456 Ry Harris-Foulkes estimate = -218.25087680 Ry estimated scf accuracy < 0.00223939 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 3.5 total cpu time spent up to now is 72.8 secs total energy = -218.25028642 Ry Harris-Foulkes estimate = -218.25029970 Ry estimated scf accuracy < 0.00004606 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.3 total cpu time spent up to now is 86.8 secs total energy = -218.25030164 Ry Harris-Foulkes estimate = -218.25030150 Ry estimated scf accuracy < 0.00000238 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 2.2 total cpu time spent up to now is 99.9 secs total energy = -218.25030221 Ry Harris-Foulkes estimate = -218.25030222 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 2.8 total cpu time spent up to now is 112.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22389 PWs) bands (ev): -42.2038 -42.2038 -42.1848 -42.1848 -42.1782 -42.1782 -42.1597 -42.1597 -27.3354 -27.3354 -27.3242 -27.3242 -11.0468 -11.0468 -10.9930 -10.9930 -10.7996 -10.7996 -10.7559 -10.7559 -10.7419 -10.7419 -10.7064 -10.7064 -5.8431 -5.8431 -5.5355 -5.5355 1.5350 1.5350 2.1003 2.1003 2.3655 2.3655 2.4090 2.4090 2.9388 2.9388 3.3801 3.3801 4.1537 4.1537 5.2540 5.2540 6.2506 6.2506 6.7342 6.9761 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1660 ( 22385 PWs) bands (ev): -42.2021 -42.2021 -42.1905 -42.1905 -42.1726 -42.1726 -42.1613 -42.1613 -27.3337 -27.3337 -27.3258 -27.3258 -11.0395 -11.0395 -11.0011 -11.0011 -10.7903 -10.7903 -10.7591 -10.7591 -10.7405 -10.7405 -10.7165 -10.7165 -5.7927 -5.7927 -5.5750 -5.5750 1.4811 1.4811 2.0370 2.0370 2.4638 2.4638 2.5756 2.5756 2.6750 2.6750 3.1762 3.1762 4.9146 4.9146 5.0278 5.0278 6.3515 6.3515 6.7307 6.7308 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3319 ( 22356 PWs) bands (ev): -42.1974 -42.1974 -42.1973 -42.1973 -42.1659 -42.1659 -42.1659 -42.1659 -27.3298 -27.3298 -27.3298 -27.3298 -11.0206 -11.0206 -11.0206 -11.0206 -10.7712 -10.7712 -10.7712 -10.7712 -10.7333 -10.7333 -10.7333 -10.7333 -5.6784 -5.6784 -5.6784 -5.6784 1.6351 1.6351 1.6351 1.6351 2.6843 2.6843 2.6843 2.6843 2.8187 2.8187 2.8187 2.8187 5.1588 5.1588 5.1588 5.1588 6.5847 6.5847 6.5847 6.5847 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1778-0.0000 ( 22344 PWs) bands (ev): -42.2038 -42.2038 -42.1848 -42.1848 -42.1782 -42.1782 -42.1597 -42.1597 -27.3354 -27.3354 -27.3242 -27.3242 -11.0470 -11.0470 -10.9948 -10.9948 -10.7995 -10.7995 -10.7567 -10.7567 -10.7445 -10.7445 -10.7068 -10.7068 -5.7965 -5.7965 -5.5408 -5.5408 1.5386 1.5386 1.6291 1.6291 2.1814 2.1814 2.3414 2.3414 2.8749 2.8749 3.3512 3.3512 4.9678 4.9678 5.9853 5.9853 6.3866 6.3866 6.9146 6.9146 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1778 0.1660 ( 22385 PWs) bands (ev): -42.2021 -42.2021 -42.1905 -42.1905 -42.1726 -42.1726 -42.1613 -42.1613 -27.3337 -27.3337 -27.3258 -27.3258 -11.0399 -11.0399 -11.0027 -11.0027 -10.7906 -10.7906 -10.7605 -10.7605 -10.7424 -10.7424 -10.7164 -10.7164 -5.7531 -5.7531 -5.5716 -5.5716 1.2229 1.2229 1.7814 1.7814 2.2773 2.2773 2.4479 2.4479 3.0056 3.0056 3.1703 3.1703 5.3938 5.3938 5.6492 5.6492 6.4814 6.4814 6.8187 6.8188 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1778-0.3319 ( 22376 PWs) bands (ev): -42.1974 -42.1974 -42.1973 -42.1973 -42.1659 -42.1659 -42.1659 -42.1659 -27.3298 -27.3298 -27.3298 -27.3298 -11.0217 -11.0217 -11.0217 -11.0217 -10.7728 -10.7728 -10.7728 -10.7728 -10.7334 -10.7334 -10.7334 -10.7334 -5.6560 -5.6560 -5.6560 -5.6560 1.3185 1.3185 1.3185 1.3185 2.7268 2.7268 2.7268 2.7268 2.9319 2.9319 2.9319 2.9319 5.6006 5.6006 5.6006 5.6006 6.6983 6.6983 6.6983 6.6983 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3555 0.0000 ( 22414 PWs) bands (ev): -42.2038 -42.2038 -42.1848 -42.1848 -42.1782 -42.1782 -42.1597 -42.1597 -27.3354 -27.3354 -27.3242 -27.3242 -11.0471 -11.0471 -10.9967 -10.9967 -10.7994 -10.7994 -10.7573 -10.7573 -10.7473 -10.7473 -10.7071 -10.7071 -5.7410 -5.7410 -5.5545 -5.5545 1.3305 1.3305 1.5520 1.5520 1.9467 1.9467 2.3041 2.3041 2.8178 2.8178 3.3248 3.3248 6.1130 6.1130 6.4659 6.4659 6.9391 6.9391 7.0917 7.0917 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3555 0.1660 ( 22360 PWs) bands (ev): -42.2021 -42.2021 -42.1905 -42.1905 -42.1726 -42.1726 -42.1613 -42.1613 -27.3337 -27.3337 -27.3258 -27.3258 -11.0404 -11.0404 -11.0043 -11.0043 -10.7909 -10.7909 -10.7620 -10.7620 -10.7442 -10.7442 -10.7162 -10.7162 -5.7073 -5.7073 -5.5738 -5.5738 1.0062 1.0062 1.5467 1.5467 2.2513 2.2513 2.4219 2.4219 3.0382 3.0382 3.1649 3.1649 6.2869 6.2869 6.3523 6.3523 6.4496 6.4496 6.7812 6.7813 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3555-0.3319 ( 22336 PWs) bands (ev): -42.1974 -42.1974 -42.1973 -42.1973 -42.1659 -42.1659 -42.1659 -42.1659 -27.3298 -27.3298 -27.3298 -27.3298 -11.0228 -11.0228 -11.0228 -11.0228 -10.7743 -10.7743 -10.7743 -10.7743 -10.7335 -10.7335 -10.7335 -10.7335 -5.6334 -5.6334 -5.6334 -5.6334 1.0826 1.0826 1.0826 1.0826 2.7103 2.7103 2.7103 2.7103 3.0301 3.0301 3.0301 3.0301 6.0100 6.0100 6.0100 6.0100 6.8488 6.8488 6.8488 6.8489 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 22371 PWs) bands (ev): -42.2021 -42.2021 -42.1831 -42.1831 -42.1799 -42.1799 -42.1613 -42.1613 -27.3339 -27.3339 -27.3242 -27.3242 -11.0466 -11.0466 -11.0006 -11.0006 -10.8001 -10.8001 -10.7601 -10.7601 -10.7479 -10.7479 -10.7152 -10.7152 -5.7877 -5.7877 -5.5159 -5.5159 1.5946 1.5946 1.9131 1.9131 2.2177 2.2177 2.4468 2.4468 2.6205 2.6205 2.8468 2.8468 4.5849 4.5849 5.3834 5.3834 6.6441 6.6442 6.6861 6.6861 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1660 ( 22365 PWs) bands (ev): -42.2005 -42.2005 -42.1894 -42.1894 -42.1736 -42.1736 -42.1629 -42.1629 -27.3325 -27.3325 -27.3256 -27.3256 -11.0413 -11.0413 -11.0083 -11.0083 -10.7952 -10.7952 -10.7594 -10.7594 -10.7496 -10.7496 -10.7196 -10.7196 -5.7419 -5.7419 -5.5494 -5.5494 1.4798 1.4798 2.0113 2.0113 2.0737 2.0737 2.3583 2.3583 2.7096 2.7096 2.9254 2.9254 4.9764 4.9764 5.2197 5.2197 6.7558 6.7559 6.8128 6.8128 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3319 ( 22346 PWs) bands (ev): -42.1960 -42.1960 -42.1959 -42.1959 -42.1672 -42.1672 -42.1672 -42.1672 -27.3291 -27.3291 -27.3291 -27.3291 -11.0286 -11.0286 -11.0233 -11.0233 -10.7901 -10.7901 -10.7598 -10.7598 -10.7497 -10.7497 -10.7248 -10.7248 -5.6398 -5.6398 -5.6393 -5.6393 1.5646 1.5646 1.5936 1.5936 2.2414 2.2414 2.3500 2.3500 2.8410 2.8410 2.9274 2.9274 5.2145 5.2145 5.2152 5.2152 6.8939 6.8939 6.8965 6.8965 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1778-0.0000 ( 22381 PWs) bands (ev): -42.2021 -42.2021 -42.1831 -42.1831 -42.1799 -42.1799 -42.1613 -42.1613 -27.3339 -27.3339 -27.3242 -27.3242 -11.0466 -11.0466 -11.0019 -11.0019 -10.7998 -10.7998 -10.7609 -10.7609 -10.7496 -10.7496 -10.7157 -10.7157 -5.7504 -5.7504 -5.5245 -5.5245 1.6032 1.6032 1.7494 1.7494 1.9506 1.9506 2.2727 2.2727 2.7091 2.7091 2.8374 2.8374 5.2735 5.2735 5.9310 5.9310 6.3732 6.3732 6.9339 6.9339 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1778 0.1660 ( 22364 PWs) bands (ev): -42.2005 -42.2005 -42.1894 -42.1894 -42.1736 -42.1736 -42.1629 -42.1629 -27.3325 -27.3325 -27.3256 -27.3256 -11.0415 -11.0415 -11.0094 -11.0094 -10.7955 -10.7955 -10.7602 -10.7602 -10.7509 -10.7509 -10.7200 -10.7200 -5.7109 -5.7109 -5.5505 -5.5505 1.3265 1.3265 1.7953 1.7953 1.9962 1.9962 2.4026 2.4026 2.6333 2.6333 3.0114 3.0114 5.5024 5.5024 5.7456 5.7456 6.6469 6.6469 6.9375 6.9376 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1778-0.3319 ( 22348 PWs) bands (ev): -42.1960 -42.1960 -42.1960 -42.1960 -42.1672 -42.1672 -42.1672 -42.1672 -27.3291 -27.3291 -27.3291 -27.3291 -11.0293 -11.0293 -11.0239 -11.0239 -10.7913 -10.7913 -10.7602 -10.7602 -10.7505 -10.7505 -10.7251 -10.7251 -5.6242 -5.6242 -5.6237 -5.6237 1.3815 1.3815 1.3962 1.3962 2.2146 2.2146 2.2848 2.2848 2.9542 2.9542 3.0189 3.0189 5.6818 5.6818 5.6880 5.6880 6.6232 6.6232 6.6275 6.6276 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555 0.0000 ( 22412 PWs) bands (ev): -42.2021 -42.2021 -42.1831 -42.1831 -42.1799 -42.1799 -42.1613 -42.1613 -27.3339 -27.3339 -27.3242 -27.3242 -11.0466 -11.0466 -11.0033 -11.0033 -10.7996 -10.7996 -10.7615 -10.7615 -10.7515 -10.7515 -10.7162 -10.7162 -5.7059 -5.7059 -5.5402 -5.5402 1.4737 1.4737 1.6220 1.6220 1.9924 1.9924 2.1006 2.1006 2.6773 2.6773 2.8042 2.8042 6.3501 6.3501 6.4536 6.4536 6.5927 6.5927 6.9398 6.9399 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555 0.1660 ( 22382 PWs) bands (ev): -42.2005 -42.2005 -42.1894 -42.1894 -42.1737 -42.1737 -42.1629 -42.1629 -27.3325 -27.3325 -27.3256 -27.3256 -11.0417 -11.0417 -11.0105 -11.0105 -10.7958 -10.7958 -10.7611 -10.7611 -10.7521 -10.7521 -10.7203 -10.7203 -5.6748 -5.6748 -5.5563 -5.5563 1.1620 1.1620 1.6644 1.6644 1.9359 1.9359 2.4553 2.4553 2.5677 2.5677 3.0219 3.0219 6.1662 6.1662 6.3315 6.3315 6.6742 6.6742 6.9230 6.9230 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555-0.3319 ( 22320 PWs) bands (ev): -42.1960 -42.1960 -42.1959 -42.1959 -42.1672 -42.1672 -42.1672 -42.1672 -27.3291 -27.3291 -27.3291 -27.3291 -11.0300 -11.0300 -11.0245 -11.0245 -10.7924 -10.7924 -10.7607 -10.7607 -10.7513 -10.7513 -10.7253 -10.7253 -5.6084 -5.6084 -5.6079 -5.6079 1.2204 1.2204 1.2280 1.2280 2.2011 2.2011 2.2544 2.2544 3.0225 3.0225 3.0795 3.0795 6.1238 6.1238 6.1382 6.1382 6.5821 6.5821 6.5848 6.5848 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 22337 PWs) bands (ev): -42.1973 -42.1973 -42.1845 -42.1845 -42.1785 -42.1785 -42.1659 -42.1659 -27.3304 -27.3304 -27.3248 -27.3248 -11.0460 -11.0460 -11.0203 -11.0203 -10.8004 -10.8004 -10.7734 -10.7734 -10.7525 -10.7525 -10.7305 -10.7305 -5.6562 -5.6562 -5.4923 -5.4923 1.3125 1.3125 1.6591 1.6591 1.8076 1.8076 2.4436 2.4436 2.4877 2.4877 2.6476 2.6476 5.2472 5.2472 5.5117 5.5117 6.3189 6.5332 6.7170 6.7175 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1660 ( 22334 PWs) bands (ev): -42.1961 -42.1961 -42.1881 -42.1881 -42.1749 -42.1749 -42.1671 -42.1671 -27.3296 -27.3296 -27.3257 -27.3257 -11.0455 -11.0455 -11.0268 -11.0268 -10.8020 -10.8020 -10.7764 -10.7764 -10.7481 -10.7481 -10.7265 -10.7265 -5.6246 -5.6246 -5.5083 -5.5083 1.1803 1.1803 1.4243 1.4243 1.9652 1.9652 2.4020 2.4020 2.6487 2.6487 2.7737 2.7737 5.2195 5.2195 5.5670 5.5670 6.2751 6.2751 6.5763 6.5764 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3319 ( 22302 PWs) bands (ev): -42.1928 -42.1928 -42.1928 -42.1928 -42.1703 -42.1703 -42.1703 -42.1703 -27.3276 -27.3276 -27.3276 -27.3276 -11.0417 -11.0417 -11.0367 -11.0367 -10.8019 -10.8019 -10.7819 -10.7819 -10.7401 -10.7401 -10.7253 -10.7253 -5.5588 -5.5588 -5.5583 -5.5583 1.1584 1.1584 1.1689 1.1689 2.1900 2.1900 2.2578 2.2578 2.7909 2.7909 2.8542 2.8542 5.3893 5.3893 5.3926 5.3926 6.4403 6.4403 6.4487 6.4487 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1778-0.0000 ( 22372 PWs) bands (ev): -42.1974 -42.1974 -42.1846 -42.1846 -42.1785 -42.1785 -42.1659 -42.1659 -27.3305 -27.3305 -27.3248 -27.3248 -11.0458 -11.0458 -11.0207 -11.0207 -10.8000 -10.8000 -10.7739 -10.7739 -10.7528 -10.7528 -10.7312 -10.7312 -5.6412 -5.6412 -5.5051 -5.5051 1.3552 1.3552 1.6918 1.6918 1.8255 1.8255 2.2437 2.2437 2.4988 2.4988 2.6259 2.6259 5.5285 5.5285 5.8697 5.8697 6.0327 6.0327 6.3065 6.3065 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1778 0.1660 ( 22361 PWs) bands (ev): -42.1962 -42.1962 -42.1881 -42.1881 -42.1749 -42.1749 -42.1671 -42.1671 -27.3296 -27.3296 -27.3257 -27.3257 -11.0453 -11.0453 -11.0270 -11.0270 -10.8020 -10.8020 -10.7763 -10.7763 -10.7488 -10.7488 -10.7272 -10.7272 -5.6136 -5.6136 -5.5168 -5.5168 1.2761 1.2761 1.4663 1.4663 1.8284 1.8284 2.3108 2.3108 2.6113 2.6113 2.7489 2.7489 5.5870 5.5870 5.8293 5.8294 6.2172 6.2173 6.3700 6.3700 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1778-0.3319 ( 22356 PWs) bands (ev): -42.1928 -42.1928 -42.1928 -42.1928 -42.1703 -42.1703 -42.1703 -42.1703 -27.3276 -27.3276 -27.3276 -27.3276 -11.0416 -11.0416 -11.0364 -11.0364 -10.8023 -10.8023 -10.7814 -10.7814 -10.7413 -10.7413 -10.7257 -10.7257 -5.5575 -5.5575 -5.5570 -5.5570 1.2453 1.2453 1.2596 1.2596 2.0007 2.0007 2.0605 2.0605 2.8130 2.8130 2.8669 2.8669 5.8092 5.8092 5.8097 5.8097 6.2675 6.2675 6.2776 6.2776 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3555 0.0000 ( 22366 PWs) bands (ev): -42.1974 -42.1974 -42.1845 -42.1845 -42.1785 -42.1785 -42.1659 -42.1659 -27.3305 -27.3305 -27.3248 -27.3248 -11.0455 -11.0455 -11.0211 -11.0211 -10.7996 -10.7996 -10.7743 -10.7743 -10.7530 -10.7530 -10.7320 -10.7320 -5.6224 -5.6224 -5.5216 -5.5216 1.3712 1.3712 1.7668 1.7668 1.8463 1.8463 2.1473 2.1473 2.4815 2.4815 2.5291 2.5291 5.6953 5.6953 5.7450 5.7450 5.9074 5.9074 6.6156 6.6156 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3555 0.1660 ( 22372 PWs) bands (ev): -42.1962 -42.1962 -42.1881 -42.1881 -42.1749 -42.1749 -42.1671 -42.1671 -27.3296 -27.3296 -27.3257 -27.3257 -11.0450 -11.0450 -11.0272 -11.0272 -10.8020 -10.8020 -10.7762 -10.7762 -10.7494 -10.7494 -10.7279 -10.7279 -5.6000 -5.6000 -5.5279 -5.5279 1.3951 1.3951 1.5830 1.5830 1.6311 1.6311 2.1790 2.1790 2.6114 2.6114 2.7139 2.7139 5.6260 5.6260 6.0519 6.0519 6.1218 6.1218 6.8202 6.8202 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3555-0.3319 ( 22356 PWs) bands (ev): -42.1928 -42.1928 -42.1928 -42.1928 -42.1703 -42.1703 -42.1703 -42.1703 -27.3276 -27.3276 -27.3276 -27.3276 -11.0415 -11.0415 -11.0362 -11.0362 -10.8027 -10.8027 -10.7809 -10.7809 -10.7425 -10.7425 -10.7262 -10.7262 -5.5562 -5.5562 -5.5557 -5.5557 1.3771 1.3771 1.4081 1.4081 1.7745 1.7745 1.8449 1.8449 2.8184 2.8184 2.8681 2.8681 6.0166 6.0166 6.0227 6.0227 6.5050 6.5050 6.5203 6.5203 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 22300 PWs) bands (ev): -42.1909 -42.1909 -42.1909 -42.1909 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0391 -11.0391 -11.0391 -11.0391 -10.7917 -10.7917 -10.7917 -10.7917 -10.7438 -10.7438 -10.7438 -10.7438 -5.5340 -5.5340 -5.5340 -5.5340 1.1888 1.1888 1.1888 1.1888 2.1221 2.1221 2.1221 2.1221 2.6398 2.6398 2.6398 2.6398 5.5629 5.5629 5.5629 5.5629 6.3477 6.3477 6.3477 6.8147 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1660 ( 22340 PWs) bands (ev): -42.1909 -42.1909 -42.1909 -42.1909 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0438 -11.0438 -11.0423 -11.0423 -10.8011 -10.8011 -10.7891 -10.7891 -10.7426 -10.7426 -10.7319 -10.7319 -5.5254 -5.5254 -5.5250 -5.5250 1.0363 1.0363 1.0393 1.0393 2.2337 2.2337 2.2814 2.2814 2.6472 2.6472 2.6959 2.6959 5.5871 5.5871 5.5921 5.5921 6.1847 6.1847 6.1910 6.1910 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3319 ( 22364 PWs) bands (ev): -42.1908 -42.1908 -42.1908 -42.1908 -42.1723 -42.1723 -42.1723 -42.1723 -27.3269 -27.3269 -27.3269 -27.3269 -11.0470 -11.0470 -11.0470 -11.0470 -10.7986 -10.7986 -10.7986 -10.7986 -10.7308 -10.7308 -10.7308 -10.7308 -5.5163 -5.5163 -5.5163 -5.5163 0.9149 0.9149 0.9149 0.9149 2.3946 2.3946 2.3946 2.3946 2.6666 2.6666 2.6666 2.6666 5.5922 5.5922 5.5922 5.5922 6.1495 6.1495 6.1495 6.1495 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1778 0.0000 ( 22342 PWs) bands (ev): -42.1909 -42.1909 -42.1909 -42.1909 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0389 -11.0389 -11.0389 -11.0389 -10.7913 -10.7913 -10.7913 -10.7913 -10.7441 -10.7441 -10.7441 -10.7441 -5.5399 -5.5399 -5.5399 -5.5399 1.2562 1.2562 1.2562 1.2562 2.1379 2.1379 2.1379 2.1379 2.6129 2.6129 2.6129 2.6129 5.4379 5.4379 5.4379 5.4379 6.1705 6.1705 6.1705 6.1705 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1778 0.1660 ( 22332 PWs) bands (ev): -42.1909 -42.1909 -42.1909 -42.1909 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0435 -11.0435 -11.0420 -11.0420 -10.8010 -10.8010 -10.7886 -10.7886 -10.7434 -10.7434 -10.7324 -10.7324 -5.5314 -5.5314 -5.5311 -5.5311 1.1419 1.1419 1.1457 1.1457 2.1596 2.1596 2.2125 2.2125 2.6115 2.6115 2.6678 2.6678 5.6338 5.6338 5.6388 5.6388 6.0658 6.0658 6.0718 6.0718 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1778-0.3319 ( 22356 PWs) bands (ev): -42.1908 -42.1908 -42.1908 -42.1908 -42.1723 -42.1723 -42.1723 -42.1723 -27.3269 -27.3269 -27.3269 -27.3269 -11.0465 -11.0465 -11.0465 -11.0465 -10.7983 -10.7983 -10.7983 -10.7983 -10.7315 -10.7315 -10.7315 -10.7315 -5.5226 -5.5226 -5.5226 -5.5226 1.0421 1.0421 1.0421 1.0421 2.2810 2.2810 2.2810 2.2810 2.5932 2.5932 2.5932 2.5932 5.9684 5.9684 5.9684 5.9684 6.0179 6.0179 6.0179 6.0179 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3555 0.0000 ( 22348 PWs) bands (ev): -42.1909 -42.1909 -42.1909 -42.1909 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0387 -11.0387 -11.0387 -11.0387 -10.7910 -10.7910 -10.7910 -10.7910 -10.7445 -10.7445 -10.7445 -10.7445 -5.5457 -5.5457 -5.5457 -5.5457 1.3255 1.3255 1.3255 1.3255 2.1542 2.1542 2.1542 2.1542 2.5999 2.5999 2.5999 2.5999 5.1793 5.1793 5.1793 5.1793 6.0188 6.0188 6.0188 6.0188 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3555 0.1660 ( 22356 PWs) bands (ev): -42.1909 -42.1909 -42.1909 -42.1909 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0431 -11.0431 -11.0416 -11.0416 -10.8008 -10.8008 -10.7880 -10.7880 -10.7442 -10.7442 -10.7328 -10.7328 -5.5375 -5.5375 -5.5371 -5.5371 1.2698 1.2698 1.2759 1.2759 2.0646 2.0646 2.1223 2.1223 2.5800 2.5800 2.6421 2.6421 5.4189 5.4189 5.4262 5.4262 6.2957 6.2957 6.3098 6.3098 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3555-0.3319 ( 22352 PWs) bands (ev): -42.1908 -42.1908 -42.1908 -42.1908 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0460 -11.0460 -11.0460 -11.0460 -10.7980 -10.7980 -10.7980 -10.7980 -10.7323 -10.7323 -10.7323 -10.7323 -5.5288 -5.5288 -5.5288 -5.5288 1.2082 1.2082 1.2082 1.2082 2.1221 2.1221 2.1221 2.1221 2.5279 2.5279 2.5279 2.5279 5.8860 5.8860 5.8860 5.8860 6.6217 6.6217 6.6217 6.6217 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1778-0.1660 ( 22385 PWs) bands (ev): -42.2021 -42.2021 -42.1905 -42.1905 -42.1726 -42.1726 -42.1613 -42.1613 -27.3337 -27.3337 -27.3258 -27.3258 -11.0399 -11.0399 -11.0027 -11.0027 -10.7906 -10.7906 -10.7605 -10.7605 -10.7424 -10.7424 -10.7164 -10.7164 -5.7531 -5.7531 -5.5716 -5.5716 1.2229 1.2229 1.7814 1.7814 2.2773 2.2773 2.4479 2.4479 3.0056 3.0056 3.1703 3.1703 5.3938 5.3938 5.6492 5.6492 6.4814 6.4814 6.8187 6.8187 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1778-0.1660 ( 22364 PWs) bands (ev): -42.2005 -42.2005 -42.1894 -42.1894 -42.1736 -42.1736 -42.1629 -42.1629 -27.3325 -27.3325 -27.3256 -27.3256 -11.0415 -11.0415 -11.0094 -11.0094 -10.7955 -10.7955 -10.7602 -10.7602 -10.7509 -10.7509 -10.7200 -10.7200 -5.7109 -5.7109 -5.5505 -5.5505 1.3265 1.3265 1.7953 1.7953 1.9962 1.9962 2.4026 2.4026 2.6333 2.6333 3.0114 3.0114 5.5024 5.5024 5.7456 5.7456 6.6469 6.6469 6.9374 6.9375 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1778-0.1660 ( 22361 PWs) bands (ev): -42.1962 -42.1962 -42.1881 -42.1881 -42.1749 -42.1749 -42.1671 -42.1671 -27.3296 -27.3296 -27.3257 -27.3257 -11.0453 -11.0453 -11.0270 -11.0270 -10.8020 -10.8020 -10.7763 -10.7763 -10.7488 -10.7488 -10.7272 -10.7272 -5.6136 -5.6136 -5.5168 -5.5168 1.2761 1.2761 1.4663 1.4663 1.8284 1.8284 2.3108 2.3108 2.6113 2.6113 2.7489 2.7489 5.5870 5.5870 5.8293 5.8294 6.2172 6.2172 6.3700 6.3700 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 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1778-0.1660 ( 22332 PWs) bands (ev): -42.1909 -42.1909 -42.1909 -42.1909 -42.1722 -42.1722 -42.1722 -42.1722 -27.3269 -27.3269 -27.3269 -27.3269 -11.0435 -11.0435 -11.0420 -11.0420 -10.8010 -10.8010 -10.7886 -10.7886 -10.7434 -10.7434 -10.7324 -10.7324 -5.5314 -5.5314 -5.5311 -5.5311 1.1419 1.1419 1.1457 1.1457 2.1596 2.1596 2.2125 2.2125 2.6115 2.6115 2.6678 2.6678 5.6338 5.6338 5.6388 5.6388 6.0658 6.0658 6.0718 6.0718 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6490 ev ! total energy = -218.25030225 Ry Harris-Foulkes estimate = -218.25030224 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.69950038 Ry hartree contribution = 47.99819582 Ry xc contribution = -60.22468803 Ry ewald contribution = -119.32430965 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KLi2As.save init_run : 6.83s CPU 7.02s WALL ( 1 calls) electrons : 102.66s CPU 104.12s WALL ( 1 calls) Called by init_run: wfcinit : 6.37s CPU 6.47s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 87.56s CPU 88.28s WALL ( 8 calls) sum_band : 14.20s CPU 14.55s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 0.78s CPU 1.22s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.72s WALL ( 680 calls) cegterg : 81.18s CPU 81.75s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.84s WALL ( 320 calls) addusdens : 0.58s CPU 0.87s WALL ( 8 calls) Called by *egterg: h_psi : 65.60s CPU 66.08s WALL ( 1374 calls) s_psi : 3.00s CPU 3.00s WALL ( 1374 calls) g_psi : 0.17s CPU 0.20s WALL ( 1014 calls) cdiaghg : 6.41s CPU 6.44s WALL ( 1334 calls) cegterg:over : 3.10s CPU 3.11s WALL ( 1014 calls) cegterg:upda : 3.32s CPU 3.31s WALL ( 1014 calls) cegterg:last : 1.08s CPU 1.11s WALL ( 320 calls) cdiaghg:chol : 0.41s CPU 0.40s WALL ( 1334 calls) cdiaghg:inve : 0.20s CPU 0.23s WALL ( 1334 calls) cdiaghg:para : 0.29s CPU 0.36s WALL ( 2668 calls) Called by h_psi: h_psi:vloc : 58.87s CPU 59.35s WALL ( 1374 calls) h_psi:vnl : 6.40s CPU 6.39s WALL ( 1374 calls) add_vuspsi : 3.07s CPU 3.02s WALL ( 1374 calls) General routines calbec : 4.42s CPU 4.45s WALL ( 1694 calls) fft : 0.12s CPU 0.13s WALL ( 167 calls) fftw : 65.30s CPU 65.91s WALL ( 205520 calls) Parallel routines fft_scatter : 17.90s CPU 18.37s WALL ( 205687 calls) PWSCF : 1m56.82s CPU 2m 0.43s WALL This run was terminated on: 13: 9: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=