Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:59 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 21 13 4 1797 943 154 Max 22 14 5 1821 966 167 Sum 757 499 151 65217 34395 5775 bravais-lattice index = 14 lattice parameter (alat) = 5.9734 a.u. unit-cell volume = 717.9673 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 5.973424 celldm(2)= 1.000000 celldm(3)= 3.889592 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.889592 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.257096 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 S 6.00 32.06500 S( 1.00) Mo 14.00 95.94000 Mo( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0856988), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0856988), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0856988), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0856988), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0856988), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0856988), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0856988), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0856988), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0856988), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0856988), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0856988), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0856988), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0856988), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0856988), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0856988), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0856988), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0856988), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0856988), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0856988), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 65217 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 34395 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 248, 62) NL pseudopotentials 0.39 Mb ( 124, 204) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1819) G-vector shells 0.01 Mb ( 887) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 248, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 51.99808, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 1.6 total cpu time spent up to now is 10.8 secs total energy = -363.16173721 Ry Harris-Foulkes estimate = -363.30772487 Ry estimated scf accuracy < 0.22645290 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 3.1 total cpu time spent up to now is 15.5 secs total energy = -363.14490051 Ry Harris-Foulkes estimate = -363.30107541 Ry estimated scf accuracy < 0.32151818 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 3.6 total cpu time spent up to now is 20.3 secs total energy = -363.20653689 Ry Harris-Foulkes estimate = -363.27467003 Ry estimated scf accuracy < 0.23438259 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 2.7 total cpu time spent up to now is 24.0 secs total energy = -363.23897105 Ry Harris-Foulkes estimate = -363.23928466 Ry estimated scf accuracy < 0.00124265 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 6.2 total cpu time spent up to now is 30.8 secs total energy = -363.23994116 Ry Harris-Foulkes estimate = -363.24007025 Ry estimated scf accuracy < 0.00050452 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 2.7 total cpu time spent up to now is 34.4 secs total energy = -363.23996976 Ry Harris-Foulkes estimate = -363.23998750 Ry estimated scf accuracy < 0.00005904 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 3.4 total cpu time spent up to now is 38.7 secs total energy = -363.23997318 Ry Harris-Foulkes estimate = -363.23999810 Ry estimated scf accuracy < 0.00013214 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 2.9 total cpu time spent up to now is 42.6 secs total energy = -363.23998541 Ry Harris-Foulkes estimate = -363.23998555 Ry estimated scf accuracy < 0.00000051 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-10, avg # of iterations = 3.4 total cpu time spent up to now is 47.3 secs total energy = -363.23998565 Ry Harris-Foulkes estimate = -363.23998566 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-11, avg # of iterations = 2.3 total cpu time spent up to now is 51.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4301 PWs) bands (ev): -50.3872 -50.3872 -50.3869 -50.3869 -26.1458 -26.1458 -26.1457 -26.1457 -23.7246 -23.7246 -23.7245 -23.7245 -23.5675 -23.5675 -23.5675 -23.5675 -4.0655 -4.0655 -3.8590 -3.8590 -2.6189 -2.6189 -2.2491 -2.2491 4.0795 4.0795 4.9804 4.9804 7.4174 7.4174 7.4264 7.4264 7.4747 7.4747 7.4881 7.4881 7.8097 7.8097 8.6114 8.6114 8.6482 8.6482 8.6955 8.6955 8.7314 8.7314 9.9350 9.9350 10.1303 10.1303 11.2593 11.2593 13.1968 13.1968 13.2130 13.2131 13.2775 13.2776 13.2945 13.2945 13.5749 13.5753 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 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 0.0857 ( 4294 PWs) bands (ev): -50.3870 -50.3870 -50.3869 -50.3869 -26.1458 -26.1458 -26.1457 -26.1457 -23.7245 -23.7245 -23.7245 -23.7245 -23.5675 -23.5675 -23.5675 -23.5675 -4.0213 -4.0213 -3.9195 -3.9195 -2.5194 -2.5194 -2.3361 -2.3361 4.2677 4.2677 4.7061 4.7061 7.4196 7.4196 7.4241 7.4241 7.4795 7.4795 7.4854 7.4854 8.2310 8.2310 8.6195 8.6195 8.6402 8.6402 8.7044 8.7044 8.7224 8.7224 9.1186 9.1186 10.7366 10.7366 11.1348 11.1348 13.1988 13.1988 13.2066 13.2066 13.2794 13.2794 13.2874 13.2874 13.6137 13.6142 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 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 0.1283-0.0000 ( 4295 PWs) bands (ev): -50.3822 -50.3822 -50.3819 -50.3819 -26.1591 -26.1591 -26.1590 -26.1590 -23.7308 -23.7308 -23.7307 -23.7307 -23.5995 -23.5995 -23.5994 -23.5994 -3.8753 -3.8753 -3.6710 -3.6710 -2.5423 -2.5423 -2.1935 -2.1935 4.2822 4.2822 5.1717 5.1717 7.0716 7.0716 7.0926 7.0926 7.3104 7.3104 7.6459 7.6459 7.6635 7.6635 8.0764 8.0764 8.3708 8.3708 8.4081 8.4081 8.9702 8.9702 10.0881 10.0881 10.1217 10.1217 10.8690 10.8690 13.0471 13.0471 13.1466 13.1466 13.1742 13.1742 13.3389 13.3389 13.4341 13.4341 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 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 0.1283 0.0857 ( 4310 PWs) bands (ev): -50.3822 -50.3822 -50.3821 -50.3821 -26.1591 -26.1591 -26.1591 -26.1591 -23.7308 -23.7308 -23.7308 -23.7308 -23.5995 -23.5995 -23.5995 -23.5995 -3.8318 -3.8318 -3.7313 -3.7313 -2.4473 -2.4473 -2.2746 -2.2746 4.4632 4.4632 4.8929 4.8929 7.0740 7.0740 7.0845 7.0845 7.5983 7.5983 7.6506 7.6506 7.6651 7.6651 7.9737 7.9737 8.3799 8.3799 8.3986 8.3986 9.0769 9.0769 9.4917 9.4917 10.5771 10.5771 10.8076 10.8076 13.0596 13.0596 13.0937 13.0937 13.2747 13.2747 13.3682 13.3682 13.3929 13.3929 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 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 0.2566-0.0000 ( 4286 PWs) bands (ev): -50.3694 -50.3694 -50.3694 -50.3694 -26.1944 -26.1944 -26.1944 -26.1944 -23.7635 -23.7635 -23.7634 -23.7634 -23.6597 -23.6597 -23.6597 -23.6597 -3.3583 -3.3583 -3.1656 -3.1656 -2.3341 -2.3341 -2.0456 -2.0456 4.6963 4.6963 5.4234 5.4234 6.3926 6.3926 6.5487 6.5487 6.5843 6.5843 7.1163 7.1163 7.7834 7.7834 7.8339 7.8339 8.1644 8.1644 8.2037 8.2037 8.9413 8.9413 9.7377 9.7377 9.8147 9.8147 9.9404 9.9404 12.5196 12.5196 12.9039 12.9039 13.0788 13.0788 13.1589 13.1589 13.3349 13.3349 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 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 0.2566 0.0857 ( 4292 PWs) bands (ev): -50.3695 -50.3695 -50.3694 -50.3694 -26.1944 -26.1944 -26.1944 -26.1944 -23.7635 -23.7635 -23.7635 -23.7635 -23.6597 -23.6597 -23.6597 -23.6597 -3.3181 -3.3181 -3.2238 -3.2238 -2.2526 -2.2526 -2.1103 -2.1103 4.8416 4.8416 5.1914 5.1914 6.3967 6.3967 6.4412 6.4412 6.8557 6.8557 7.0642 7.0642 7.7950 7.7950 7.8202 7.8202 8.1754 8.1754 8.1949 8.1949 9.0699 9.0699 9.4219 9.4219 9.9279 9.9279 9.9474 9.9474 12.6768 12.6768 12.9407 12.9407 12.9675 12.9675 13.0463 13.0463 13.4533 13.4533 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 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 0.3849-0.0000 ( 4278 PWs) bands (ev): -50.3551 -50.3551 -50.3549 -50.3549 -26.2373 -26.2373 -26.2372 -26.2372 -23.8376 -23.8376 -23.8376 -23.8376 -23.6852 -23.6852 -23.6852 -23.6852 -2.6813 -2.6813 -2.5229 -2.5229 -2.0635 -2.0635 -1.8659 -1.8659 4.6654 4.6654 5.0079 5.0079 5.8660 5.8660 6.0924 6.0924 6.2173 6.2173 6.6318 6.6318 7.2633 7.2633 7.3209 7.3209 8.6258 8.6258 8.7761 8.7761 8.8546 8.8546 9.1589 9.1589 9.2857 9.2857 9.5137 9.5137 12.6013 12.6013 12.6680 12.6680 12.7758 12.7758 13.3191 13.3191 13.7256 13.7256 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 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 0.3849 0.0857 ( 4281 PWs) bands (ev): -50.3551 -50.3551 -50.3549 -50.3549 -26.2373 -26.2373 -26.2372 -26.2372 -23.8376 -23.8376 -23.8376 -23.8376 -23.6853 -23.6853 -23.6852 -23.6852 -2.6494 -2.6494 -2.5727 -2.5727 -2.0040 -2.0040 -1.9076 -1.9076 4.7406 4.7406 4.9100 4.9100 5.8912 5.8912 5.9813 5.9813 6.3933 6.3933 6.5733 6.5733 7.2772 7.2772 7.3059 7.3059 8.7072 8.7072 8.7976 8.7976 8.8356 8.8356 8.9656 8.9656 9.3999 9.3999 9.4855 9.4855 12.6586 12.6586 12.7277 12.7277 12.7972 12.7972 13.0986 13.0986 13.9576 13.9576 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 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 0.5132-0.0000 ( 4276 PWs) bands (ev): -50.3456 -50.3456 -50.3455 -50.3455 -26.2668 -26.2668 -26.2668 -26.2668 -23.8943 -23.8943 -23.8943 -23.8943 -23.6902 -23.6902 -23.6901 -23.6901 -2.1506 -2.1506 -2.0522 -2.0522 -1.8503 -1.8503 -1.7519 -1.7519 4.3314 4.3314 4.5911 4.5911 5.4306 5.4306 5.6463 5.6463 5.8850 5.8850 6.4643 6.4643 6.9740 6.9740 7.0348 7.0348 8.5048 8.5048 8.7686 8.7686 9.1608 9.1608 9.2919 9.2919 9.5569 9.5569 9.7529 9.7529 12.6287 12.6287 12.6855 12.6855 13.0654 13.0654 13.3411 13.3411 14.1069 14.1069 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 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 0.5132 0.0857 ( 4293 PWs) bands (ev): -50.3457 -50.3457 -50.3457 -50.3457 -26.2668 -26.2668 -26.2668 -26.2668 -23.8943 -23.8943 -23.8943 -23.8943 -23.6902 -23.6902 -23.6902 -23.6902 -2.1311 -2.1311 -2.0839 -2.0839 -1.8186 -1.8186 -1.7713 -1.7713 4.3903 4.3903 4.5198 4.5198 5.4494 5.4494 5.5284 5.5284 6.1025 6.1025 6.3627 6.3627 6.9886 6.9886 7.0190 7.0190 8.5553 8.5553 8.6836 8.6836 9.1936 9.1936 9.2602 9.2602 9.6202 9.6202 9.7150 9.7150 12.6416 12.6416 12.6699 12.6699 13.1333 13.1333 13.2686 13.2686 14.2713 14.2713 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 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 = 0.1111 0.1925-0.0000 ( 4281 PWs) bands (ev): -50.3732 -50.3732 -50.3731 -50.3731 -26.1850 -26.1850 -26.1817 -26.1817 -23.7490 -23.7490 -23.7475 -23.7475 -23.6507 -23.6507 -23.6443 -23.6443 -3.5210 -3.5210 -3.3235 -3.3235 -2.3991 -2.3991 -2.0908 -2.0908 4.6065 4.6065 5.4286 5.4286 6.5990 6.5990 6.6271 6.6271 6.8397 6.8397 7.4939 7.4939 7.6815 7.6815 7.8075 7.8075 7.9692 7.9692 8.0092 8.0092 9.2404 9.2404 9.9491 9.9491 10.0278 10.0278 10.2079 10.2079 12.5575 12.5575 12.8738 12.8738 13.0164 13.0164 13.1056 13.1056 13.2105 13.2105 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 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 = 0.1111 0.1925 0.0857 ( 4293 PWs) bands (ev): -50.3733 -50.3733 -50.3732 -50.3732 -26.1851 -26.1851 -26.1817 -26.1817 -23.7490 -23.7490 -23.7475 -23.7475 -23.6507 -23.6507 -23.6443 -23.6443 -3.4797 -3.4797 -3.3826 -3.3826 -2.3131 -2.3131 -2.1609 -2.1609 4.7682 4.7682 5.1613 5.1613 6.5858 6.5858 6.5961 6.5961 7.1253 7.1253 7.4182 7.4182 7.7010 7.7010 7.7643 7.7643 7.9726 7.9726 8.0085 8.0085 9.3380 9.3380 9.6397 9.6397 10.1640 10.1640 10.2075 10.2075 12.6596 12.6596 12.8174 12.8174 13.0461 13.0461 13.0981 13.0981 13.2450 13.2450 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 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 = 0.1111 0.3208-0.0000 ( 4271 PWs) bands (ev): -50.3597 -50.3597 -50.3595 -50.3595 -26.2267 -26.2267 -26.2180 -26.2180 -23.8052 -23.8052 -23.7991 -23.7991 -23.6930 -23.6930 -23.6867 -23.6867 -2.9183 -2.9183 -2.7431 -2.7431 -2.1546 -2.1546 -1.9209 -1.9209 4.8326 4.8326 5.2997 5.2997 6.2234 6.2234 6.2632 6.2632 6.4976 6.4976 6.6014 6.6014 7.0028 7.0028 7.3452 7.3452 8.2873 8.2873 8.3651 8.3651 9.1685 9.1685 9.4797 9.4797 9.5347 9.5347 9.6010 9.6010 12.2391 12.2391 12.8021 12.8021 12.8605 12.8605 13.1372 13.1372 13.3920 13.3920 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 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 = 0.1111 0.3208 0.0857 ( 4284 PWs) bands (ev): -50.3597 -50.3597 -50.3597 -50.3597 -26.2267 -26.2267 -26.2180 -26.2180 -23.8052 -23.8052 -23.7991 -23.7991 -23.6930 -23.6930 -23.6867 -23.6867 -2.8832 -2.8832 -2.7967 -2.7967 -2.0860 -2.0860 -1.9715 -1.9715 4.9340 4.9340 5.1656 5.1656 6.1955 6.1955 6.2413 6.2413 6.5401 6.5401 6.6019 6.6019 7.1239 7.1239 7.2934 7.2934 8.2897 8.2897 8.3598 8.3598 9.2178 9.2178 9.3757 9.3757 9.5341 9.5341 9.5976 9.5976 12.3851 12.3851 12.6672 12.6672 12.9131 12.9131 13.0509 13.0509 13.5005 13.5005 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 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 = 0.1111 0.4491-0.0000 ( 4287 PWs) bands (ev): -50.3479 -50.3479 -50.3478 -50.3478 -26.2652 -26.2652 -26.2517 -26.2517 -23.8777 -23.8777 -23.8604 -23.8604 -23.7047 -23.7047 -23.7029 -23.7029 -2.2954 -2.2954 -2.1688 -2.1688 -1.8998 -1.8998 -1.7622 -1.7622 4.6107 4.6107 4.8780 4.8780 5.5289 5.5289 5.6299 5.6299 6.1122 6.1122 6.6344 6.6344 6.8769 6.8769 7.1724 7.1724 8.3436 8.3436 8.5080 8.5080 8.7430 8.7430 8.9936 8.9936 9.5803 9.5803 9.7162 9.7162 12.5031 12.5031 12.8195 12.8195 13.0178 13.0178 13.2988 13.2988 13.7338 13.7338 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 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 = 0.1111 0.4491 0.0857 ( 4283 PWs) bands (ev): -50.3479 -50.3479 -50.3478 -50.3478 -26.2652 -26.2652 -26.2516 -26.2516 -23.8776 -23.8776 -23.8604 -23.8604 -23.7047 -23.7047 -23.7029 -23.7029 -2.2730 -2.2730 -2.2070 -2.2070 -1.8563 -1.8563 -1.7900 -1.7900 4.6709 4.6709 4.8039 4.8039 5.5429 5.5429 5.5906 5.5906 6.2317 6.2317 6.4634 6.4634 7.0170 7.0170 7.1451 7.1451 8.3642 8.3642 8.4672 8.4672 8.7922 8.7922 8.9138 8.9138 9.6051 9.6051 9.7101 9.7101 12.6030 12.6030 12.7692 12.7692 13.0309 13.0309 13.1456 13.1456 13.9539 13.9539 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 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 = 0.1111 0.5774-0.0000 ( 4282 PWs) bands (ev): -50.3431 -50.3431 -50.3431 -50.3431 -26.2808 -26.2808 -26.2654 -26.2654 -23.9077 -23.9077 -23.8863 -23.8863 -23.7069 -23.7069 -23.7066 -23.7066 -2.0075 -2.0075 -1.9244 -1.9244 -1.7757 -1.7757 -1.7072 -1.7072 4.4630 4.4630 4.7100 4.7100 5.2439 5.2439 5.2922 5.2922 5.9131 5.9131 6.4598 6.4598 6.9320 6.9320 7.1199 7.1199 8.4345 8.4345 8.4802 8.4802 8.6611 8.6611 8.8026 8.8026 9.8088 9.8088 9.9986 9.9986 12.6160 12.6160 12.7244 12.7244 13.2118 13.2118 13.4790 13.4790 14.2029 14.2029 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 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 = 0.1111 0.5774 0.0857 ( 4289 PWs) bands (ev): -50.3432 -50.3432 -50.3432 -50.3432 -26.2808 -26.2808 -26.2654 -26.2654 -23.9077 -23.9077 -23.8863 -23.8863 -23.7069 -23.7069 -23.7066 -23.7066 -1.9958 -1.9958 -1.9448 -1.9448 -1.7535 -1.7535 -1.7206 -1.7206 4.5190 4.5190 4.6435 4.6435 5.2456 5.2456 5.2659 5.2659 6.0427 6.0427 6.2987 6.2987 7.0275 7.0275 7.1105 7.1105 8.4603 8.4603 8.5135 8.5135 8.6442 8.6442 8.7174 8.7174 9.8456 9.8456 9.9776 9.9776 12.6295 12.6295 12.7062 12.7062 13.2528 13.2528 13.4254 13.4254 14.3335 14.3336 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 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 = 0.2222 0.3849-0.0000 ( 4291 PWs) bands (ev): -50.3488 -50.3488 -50.3488 -50.3488 -26.2638 -26.2638 -26.2449 -26.2449 -23.8620 -23.8620 -23.8357 -23.8357 -23.7209 -23.7209 -23.7205 -23.7205 -2.3550 -2.3550 -2.2162 -2.2162 -1.9148 -1.9148 -1.7601 -1.7601 4.8437 4.8437 5.1188 5.1188 5.5333 5.5333 5.6409 5.6409 6.5274 6.5274 6.6486 6.6486 6.7217 6.7217 7.2622 7.2622 7.6912 7.6912 7.8004 7.8004 9.0324 9.0324 9.1703 9.1703 9.5560 9.5560 9.6545 9.6545 12.3434 12.3434 12.9958 12.9958 13.0646 13.0646 13.2086 13.2086 13.2597 13.2597 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 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 = 0.2222 0.3849 0.0857 ( 4278 PWs) bands (ev): -50.3487 -50.3487 -50.3487 -50.3487 -26.2638 -26.2638 -26.2449 -26.2449 -23.8620 -23.8620 -23.8357 -23.8357 -23.7208 -23.7208 -23.7205 -23.7205 -2.3318 -2.3318 -2.2564 -2.2564 -1.8664 -1.8664 -1.7916 -1.7916 4.9070 4.9070 5.0443 5.0443 5.5622 5.5622 5.6167 5.6167 6.4835 6.4835 6.4932 6.4932 7.0111 7.0111 7.2324 7.2324 7.6891 7.6891 7.7737 7.7737 9.0360 9.0360 9.1095 9.1095 9.5641 9.5641 9.6605 9.6605 12.4939 12.4939 12.8412 12.8412 13.0219 13.0219 13.0492 13.0492 13.5740 13.5740 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 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 = 0.2222 0.5132-0.0000 ( 4290 PWs) bands (ev): -50.3416 -50.3416 -50.3415 -50.3415 -26.2882 -26.2882 -26.2625 -26.2625 -23.9032 -23.9032 -23.8594 -23.8594 -23.7422 -23.7422 -23.7344 -23.7344 -1.9340 -1.9340 -1.8427 -1.8427 -1.7201 -1.7201 -1.6513 -1.6513 4.9209 4.9209 4.9441 4.9441 5.0208 5.0208 5.1493 5.1493 6.2351 6.2351 6.6121 6.6121 6.9370 6.9370 7.1866 7.1866 7.3971 7.3971 7.4861 7.4861 8.4727 8.4727 8.8224 8.8224 9.9070 9.9070 10.0809 10.0809 12.3622 12.3622 12.4870 12.4870 13.4184 13.4184 13.5102 13.5102 13.8270 13.8270 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 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 = 0.2222 0.5132 0.0857 ( 4288 PWs) bands (ev): -50.3416 -50.3416 -50.3415 -50.3415 -26.2881 -26.2881 -26.2624 -26.2624 -23.9032 -23.9032 -23.8594 -23.8594 -23.7422 -23.7422 -23.7344 -23.7344 -1.9270 -1.9270 -1.8586 -1.8586 -1.6978 -1.6978 -1.6649 -1.6649 4.9316 4.9316 4.9537 4.9537 5.0387 5.0387 5.1133 5.1133 6.2755 6.2755 6.4397 6.4397 7.0722 7.0722 7.1960 7.1960 7.4020 7.4020 7.5169 7.5169 8.5198 8.5198 8.7039 8.7039 9.9294 9.9294 10.0633 10.0633 12.3936 12.3936 12.4627 12.4627 13.4728 13.4728 13.5541 13.5541 13.8599 13.8599 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 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 = 0.3333 0.5774-0.0000 ( 4281 PWs) bands (ev): -50.3390 -50.3390 -50.3390 -50.3390 -26.2968 -26.2968 -26.2662 -26.2662 -23.9115 -23.9115 -23.8494 -23.8494 -23.7681 -23.7681 -23.7487 -23.7487 -1.7864 -1.7864 -1.7110 -1.7110 -1.6215 -1.6215 -1.6171 -1.6171 4.6300 4.6300 4.7593 4.7593 5.5828 5.5828 5.6184 5.6184 6.0259 6.0259 6.2473 6.2473 6.7189 6.7189 6.7359 6.7359 7.3363 7.3363 7.3819 7.3819 8.4273 8.4273 8.4561 8.4561 10.2200 10.2200 10.4212 10.4212 11.9704 11.9704 11.9737 11.9737 13.2095 13.2095 14.0507 14.0507 14.2015 14.2015 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 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 = 0.3333 0.5774 0.0857 ( 4284 PWs) bands (ev): -50.3390 -50.3390 -50.3390 -50.3390 -26.2968 -26.2968 -26.2662 -26.2662 -23.9115 -23.9115 -23.8494 -23.8494 -23.7681 -23.7681 -23.7487 -23.7487 -1.7863 -1.7863 -1.7109 -1.7109 -1.6216 -1.6216 -1.6172 -1.6172 4.6592 4.6592 4.7237 4.7237 5.6033 5.6033 5.6389 5.6389 6.0766 6.0766 6.2023 6.2023 6.5958 6.5958 6.6165 6.6165 7.5214 7.5214 7.5665 7.5665 8.3380 8.3380 8.3633 8.3633 10.2344 10.2344 10.3977 10.3977 11.9705 11.9705 11.9741 11.9741 13.4148 13.4148 13.8825 13.8825 14.1000 14.1000 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 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 0.1283-0.0857 ( 4310 PWs) bands (ev): -50.3822 -50.3822 -50.3821 -50.3821 -26.1591 -26.1591 -26.1591 -26.1591 -23.7308 -23.7308 -23.7308 -23.7308 -23.5995 -23.5995 -23.5995 -23.5995 -3.8318 -3.8318 -3.7313 -3.7313 -2.4473 -2.4473 -2.2746 -2.2746 4.4632 4.4632 4.8929 4.8929 7.0740 7.0740 7.0845 7.0845 7.5983 7.5983 7.6506 7.6506 7.6651 7.6651 7.9737 7.9737 8.3799 8.3799 8.3986 8.3986 9.0769 9.0769 9.4917 9.4917 10.5771 10.5771 10.8076 10.8076 13.0596 13.0596 13.0937 13.0937 13.2747 13.2747 13.3682 13.3682 13.3929 13.3929 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 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 0.2566-0.0857 ( 4292 PWs) bands (ev): -50.3695 -50.3695 -50.3694 -50.3694 -26.1944 -26.1944 -26.1944 -26.1944 -23.7635 -23.7635 -23.7635 -23.7635 -23.6597 -23.6597 -23.6597 -23.6597 -3.3181 -3.3181 -3.2238 -3.2238 -2.2526 -2.2526 -2.1103 -2.1103 4.8416 4.8416 5.1914 5.1914 6.3967 6.3967 6.4412 6.4412 6.8557 6.8557 7.0642 7.0642 7.7950 7.7950 7.8202 7.8202 8.1754 8.1754 8.1949 8.1949 9.0699 9.0699 9.4219 9.4219 9.9279 9.9279 9.9474 9.9474 12.6768 12.6768 12.9407 12.9407 12.9675 12.9675 13.0463 13.0463 13.4533 13.4534 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 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 0.3849-0.0857 ( 4281 PWs) bands (ev): -50.3551 -50.3551 -50.3549 -50.3549 -26.2373 -26.2373 -26.2372 -26.2372 -23.8376 -23.8376 -23.8376 -23.8376 -23.6853 -23.6853 -23.6852 -23.6852 -2.6494 -2.6494 -2.5727 -2.5727 -2.0040 -2.0040 -1.9076 -1.9076 4.7406 4.7406 4.9100 4.9100 5.8912 5.8912 5.9813 5.9813 6.3933 6.3933 6.5733 6.5733 7.2772 7.2772 7.3059 7.3059 8.7072 8.7072 8.7976 8.7976 8.8356 8.8356 8.9656 8.9656 9.3999 9.3999 9.4855 9.4855 12.6586 12.6586 12.7277 12.7277 12.7972 12.7972 13.0986 13.0986 13.9576 13.9576 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 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 0.5132-0.0857 ( 4293 PWs) bands (ev): -50.3457 -50.3457 -50.3457 -50.3457 -26.2668 -26.2668 -26.2668 -26.2668 -23.8943 -23.8943 -23.8943 -23.8943 -23.6902 -23.6902 -23.6902 -23.6902 -2.1311 -2.1311 -2.0839 -2.0839 -1.8186 -1.8186 -1.7713 -1.7713 4.3903 4.3903 4.5198 4.5198 5.4494 5.4494 5.5284 5.5284 6.1025 6.1025 6.3627 6.3627 6.9886 6.9886 7.0190 7.0190 8.5553 8.5553 8.6836 8.6836 9.1936 9.1936 9.2602 9.2602 9.6202 9.6202 9.7150 9.7150 12.6416 12.6416 12.6699 12.6699 13.1333 13.1333 13.2686 13.2686 14.2713 14.2713 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 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 =-0.1111 0.3208-0.0857 ( 4284 PWs) bands (ev): -50.3597 -50.3597 -50.3597 -50.3597 -26.2267 -26.2267 -26.2180 -26.2180 -23.8052 -23.8052 -23.7991 -23.7991 -23.6930 -23.6930 -23.6867 -23.6867 -2.8832 -2.8832 -2.7967 -2.7967 -2.0860 -2.0860 -1.9715 -1.9715 4.9340 4.9340 5.1656 5.1656 6.1955 6.1955 6.2413 6.2413 6.5401 6.5401 6.6019 6.6019 7.1239 7.1239 7.2934 7.2934 8.2897 8.2897 8.3598 8.3598 9.2178 9.2178 9.3757 9.3757 9.5341 9.5341 9.5976 9.5976 12.3851 12.3851 12.6672 12.6672 12.9131 12.9131 13.0509 13.0509 13.5005 13.5005 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 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 =-0.1111 0.4491-0.0857 ( 4283 PWs) bands (ev): -50.3479 -50.3479 -50.3478 -50.3478 -26.2652 -26.2652 -26.2516 -26.2516 -23.8776 -23.8776 -23.8604 -23.8604 -23.7047 -23.7047 -23.7029 -23.7029 -2.2730 -2.2730 -2.2070 -2.2070 -1.8563 -1.8563 -1.7900 -1.7900 4.6709 4.6709 4.8039 4.8039 5.5429 5.5429 5.5906 5.5906 6.2317 6.2317 6.4634 6.4634 7.0170 7.0170 7.1451 7.1451 8.3642 8.3642 8.4672 8.4672 8.7922 8.7922 8.9138 8.9138 9.6051 9.6051 9.7101 9.7101 12.6030 12.6030 12.7692 12.7692 13.0309 13.0309 13.1456 13.1456 13.9539 13.9539 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 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 =-0.2222 0.5132-0.0857 ( 4288 PWs) bands (ev): -50.3416 -50.3416 -50.3415 -50.3415 -26.2881 -26.2881 -26.2624 -26.2624 -23.9032 -23.9032 -23.8594 -23.8594 -23.7422 -23.7422 -23.7344 -23.7344 -1.9270 -1.9270 -1.8586 -1.8586 -1.6978 -1.6978 -1.6649 -1.6649 4.9316 4.9316 4.9537 4.9537 5.0387 5.0387 5.1133 5.1133 6.2755 6.2755 6.4397 6.4397 7.0722 7.0722 7.1960 7.1960 7.4020 7.4020 7.5169 7.5169 8.5198 8.5198 8.7039 8.7039 9.9294 9.9294 10.0633 10.0633 12.3936 12.3936 12.4627 12.4627 13.4728 13.4728 13.5541 13.5541 13.8599 13.8599 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 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 the Fermi energy is 11.5775 ev ! total energy = -363.23998565 Ry Harris-Foulkes estimate = -363.23998565 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -183.06830086 Ry hartree contribution = 113.70253548 Ry xc contribution = -59.69932338 Ry ewald contribution = -234.17489690 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file MoS2.save init_run : 1.37s CPU 1.44s WALL ( 1 calls) electrons : 46.78s CPU 47.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.16s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.78s CPU 39.49s WALL ( 11 calls) sum_band : 6.96s CPU 7.04s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.03s CPU 1.03s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 713 calls) cegterg : 36.31s CPU 36.92s WALL ( 341 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.22s WALL ( 341 calls) addusdens : 0.55s CPU 0.56s WALL ( 11 calls) Called by *egterg: h_psi : 21.39s CPU 21.85s WALL ( 1450 calls) s_psi : 2.26s CPU 2.23s WALL ( 1450 calls) g_psi : 0.06s CPU 0.05s WALL ( 1078 calls) cdiaghg : 9.92s CPU 10.05s WALL ( 1388 calls) cegterg:over : 1.17s CPU 1.26s WALL ( 1078 calls) cegterg:upda : 1.08s CPU 1.06s WALL ( 1078 calls) cegterg:last : 0.34s CPU 0.36s WALL ( 342 calls) cdiaghg:chol : 0.61s CPU 0.59s WALL ( 1388 calls) cdiaghg:inve : 0.44s CPU 0.38s WALL ( 1388 calls) cdiaghg:para : 0.64s CPU 0.63s WALL ( 2776 calls) Called by h_psi: h_psi:vloc : 16.52s CPU 16.97s WALL ( 1450 calls) h_psi:vnl : 4.80s CPU 4.81s WALL ( 1450 calls) add_vuspsi : 2.60s CPU 2.63s WALL ( 1450 calls) General routines calbec : 2.93s CPU 2.91s WALL ( 1791 calls) fft : 0.07s CPU 0.09s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 18.43s CPU 18.88s WALL ( 268220 calls) interpolate : 0.02s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 7.67s CPU 7.79s WALL ( 268643 calls) PWSCF : 51.58s CPU 53.70s WALL This run was terminated on: 20:54:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=