Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:17:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 37 10 2706 1238 184 Max 62 38 11 2712 1264 189 Sum 4429 2665 745 195017 90249 13371 bravais-lattice index = 14 lattice parameter (alat) = 13.1249 a.u. unit-cell volume = 1598.7336 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 13.124931 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Cl 7.00 35.45300 Cl( 1.00) W 14.00 183.84000 W( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 195017 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 90249 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 316, 88) NL pseudopotentials 0.74 Mb ( 158, 306) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2711) G-vector shells 0.01 Mb ( 864) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 316, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.82 Mb ( 306, 2, 88) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.96172, renormalised to 74.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 75.3 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.4 secs total energy = -484.19102314 Ry Harris-Foulkes estimate = -484.40993316 Ry estimated scf accuracy < 0.30439923 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 3.7 total cpu time spent up to now is 22.3 secs total energy = -484.10342600 Ry Harris-Foulkes estimate = -484.49604155 Ry estimated scf accuracy < 1.00437043 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 3.2 total cpu time spent up to now is 27.6 secs total energy = -484.31924149 Ry Harris-Foulkes estimate = -484.34453330 Ry estimated scf accuracy < 0.07711466 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.8 total cpu time spent up to now is 32.4 secs total energy = -484.32849466 Ry Harris-Foulkes estimate = -484.32914987 Ry estimated scf accuracy < 0.00226633 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.06E-06, avg # of iterations = 12.1 total cpu time spent up to now is 41.6 secs total energy = -484.32914142 Ry Harris-Foulkes estimate = -484.32918418 Ry estimated scf accuracy < 0.00014698 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.1 total cpu time spent up to now is 46.3 secs total energy = -484.32915110 Ry Harris-Foulkes estimate = -484.32915782 Ry estimated scf accuracy < 0.00001544 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 51.5 secs total energy = -484.32915570 Ry Harris-Foulkes estimate = -484.32915753 Ry estimated scf accuracy < 0.00000467 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 56.2 secs total energy = -484.32915643 Ry Harris-Foulkes estimate = -484.32915644 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 3.6 total cpu time spent up to now is 62.8 secs total energy = -484.32915646 Ry Harris-Foulkes estimate = -484.32915647 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 1.2 total cpu time spent up to now is 66.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11311 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0904 -25.0904 -25.0878 -25.0878 -11.2423 -11.2423 -10.4293 -10.4293 -10.3948 -10.3948 -10.3948 -10.3948 -10.3207 -10.3207 -10.3207 -10.3207 -8.7740 -8.7740 -8.7500 -8.7500 -8.5103 -8.5103 -8.5103 -8.5103 -8.4844 -8.4844 -8.4844 -8.4844 -1.4599 -1.4599 -0.2253 -0.2253 -0.2253 -0.2253 -0.1361 -0.1361 -0.0146 -0.0146 -0.0146 -0.0146 0.1230 0.1230 0.3435 0.3435 0.3435 0.3435 1.8748 1.8748 1.8748 1.8748 1.9345 1.9345 2.2514 2.2514 2.4544 2.4544 2.4544 2.4544 2.7032 2.7032 2.7724 2.7724 2.7724 2.7724 5.2339 5.2339 5.2339 5.2339 5.6265 5.6265 8.3579 8.3579 9.2168 9.2168 9.2168 9.2168 9.5108 9.5108 9.8857 9.8857 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 11354 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0899 -25.0899 -25.0882 -25.0882 -11.1929 -11.1929 -10.4786 -10.4786 -10.4395 -10.4395 -10.4371 -10.4371 -10.3323 -10.3323 -10.2828 -10.2828 -8.7562 -8.7562 -8.7417 -8.7417 -8.4993 -8.4993 -8.4858 -8.4858 -8.4806 -8.4806 -8.4723 -8.4723 -1.2460 -1.2460 -0.2680 -0.2680 -0.2329 -0.2329 -0.1509 -0.1509 -0.1006 -0.1006 -0.0243 -0.0243 0.1426 0.1426 0.5414 0.5414 0.6480 0.6480 1.6603 1.6603 1.6769 1.6769 1.8499 1.8499 1.9881 1.9881 2.2979 2.2979 2.4073 2.4073 2.5196 2.5196 2.5774 2.5774 2.6409 2.6409 5.3338 5.3338 5.3989 5.3989 5.7691 5.7691 8.9434 8.9434 9.0101 9.0101 9.0238 9.0238 9.9193 9.9193 10.2995 10.3015 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 11276 PWs) bands (ev): -69.6748 -69.6748 -41.0996 -41.0996 -31.3598 -31.3598 -31.3598 -31.3598 -25.0890 -25.0890 -25.0890 -25.0890 -11.1296 -11.1296 -10.5683 -10.5683 -10.4693 -10.4693 -10.4687 -10.4687 -10.3253 -10.3253 -10.2604 -10.2604 -8.7400 -8.7400 -8.7332 -8.7332 -8.4857 -8.4857 -8.4792 -8.4792 -8.4631 -8.4631 -8.4588 -8.4588 -1.0030 -1.0030 -0.3535 -0.3535 -0.3429 -0.3429 -0.0180 -0.0180 0.0044 0.0044 0.0460 0.0460 0.1384 0.1384 0.7356 0.7356 0.8345 0.8345 1.2752 1.2752 1.4456 1.4456 1.4740 1.4740 2.1282 2.1282 2.2795 2.2795 2.2835 2.2835 2.3388 2.3388 2.3877 2.3877 2.4684 2.4684 5.4033 5.4033 5.5391 5.5391 5.8886 5.8886 8.8549 8.8549 8.8896 8.8896 9.9623 9.9623 10.0600 10.0600 11.1926 11.1989 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11354 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3599 -31.3599 -31.3598 -31.3598 -25.0899 -25.0899 -25.0882 -25.0882 -11.1929 -11.1929 -10.4786 -10.4786 -10.4395 -10.4395 -10.4371 -10.4371 -10.3323 -10.3323 -10.2828 -10.2828 -8.7562 -8.7562 -8.7417 -8.7417 -8.4993 -8.4993 -8.4858 -8.4858 -8.4806 -8.4806 -8.4723 -8.4723 -1.2460 -1.2460 -0.2680 -0.2680 -0.2329 -0.2329 -0.1509 -0.1509 -0.1006 -0.1006 -0.0243 -0.0243 0.1426 0.1426 0.5414 0.5414 0.6480 0.6480 1.6603 1.6603 1.6769 1.6769 1.8499 1.8499 1.9881 1.9881 2.2979 2.2979 2.4073 2.4073 2.5196 2.5196 2.5774 2.5774 2.6409 2.6409 5.3338 5.3338 5.3989 5.3989 5.7691 5.7691 8.9434 8.9434 9.0101 9.0101 9.0238 9.0238 9.9193 9.9193 10.2998 10.3015 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11346 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3599 -31.3599 -31.3598 -31.3598 -25.0899 -25.0899 -25.0882 -25.0882 -11.1794 -11.1794 -10.5140 -10.5140 -10.4366 -10.4366 -10.3901 -10.3901 -10.3440 -10.3440 -10.3195 -10.3195 -8.7494 -8.7494 -8.7397 -8.7397 -8.4893 -8.4893 -8.4841 -8.4841 -8.4815 -8.4815 -8.4658 -8.4658 -1.1825 -1.1825 -0.4397 -0.4397 -0.2784 -0.2784 -0.0358 -0.0358 -0.0242 -0.0242 0.0361 0.0361 0.2929 0.2929 0.4616 0.4616 0.6799 0.6799 1.6736 1.6736 1.7144 1.7144 1.7796 1.7796 1.8688 1.8688 2.2049 2.2049 2.3070 2.3070 2.3864 2.3864 2.4473 2.4473 2.7416 2.7416 5.2797 5.2797 5.5263 5.5263 5.8707 5.8707 8.5723 8.5723 9.1346 9.1346 9.2284 9.2284 10.1187 10.1187 10.2763 10.2763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11319 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0893 -25.0893 -25.0887 -25.0887 -11.1175 -11.1175 -10.5931 -10.5931 -10.4601 -10.4601 -10.4289 -10.4289 -10.3428 -10.3428 -10.2988 -10.2988 -8.7337 -8.7337 -8.7308 -8.7308 -8.4780 -8.4780 -8.4754 -8.4754 -8.4618 -8.4618 -8.4553 -8.4553 -0.9250 -0.9250 -0.5405 -0.5405 -0.2334 -0.2334 -0.1775 -0.1775 0.0861 0.0861 0.1773 0.1773 0.3342 0.3342 0.6816 0.6816 0.8087 0.8087 1.3882 1.3882 1.4538 1.4538 1.6866 1.6866 1.8462 1.8462 1.9831 1.9831 2.1592 2.1592 2.2137 2.2137 2.2806 2.2806 2.5867 2.5867 5.4078 5.4078 5.6503 5.6503 6.0037 6.0037 8.4090 8.4090 9.0418 9.0418 10.0792 10.0792 10.6063 10.6063 10.8757 10.8757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11330 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0894 -25.0894 -25.0886 -25.0886 -11.1353 -11.1353 -10.5727 -10.5727 -10.4700 -10.4700 -10.4149 -10.4149 -10.3492 -10.3492 -10.2796 -10.2796 -8.7395 -8.7395 -8.7333 -8.7333 -8.4841 -8.4841 -8.4753 -8.4753 -8.4658 -8.4658 -8.4622 -8.4622 -0.9872 -0.9872 -0.4542 -0.4542 -0.3260 -0.3260 -0.1166 -0.1166 -0.0019 -0.0019 0.0815 0.0815 0.3651 0.3651 0.5419 0.5419 0.8500 0.8500 1.3962 1.3962 1.6364 1.6364 1.7177 1.7177 1.8727 1.8727 1.9732 1.9732 2.3123 2.3123 2.3420 2.3420 2.3849 2.3849 2.4851 2.4851 5.4680 5.4680 5.5347 5.5347 5.9145 5.9145 8.7468 8.7468 8.8554 8.8554 9.7292 9.7292 10.4245 10.4245 10.8419 10.9156 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6811 0.6811 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11276 PWs) bands (ev): -69.6748 -69.6748 -41.0996 -41.0996 -31.3598 -31.3598 -31.3598 -31.3598 -25.0890 -25.0890 -25.0890 -25.0890 -11.1296 -11.1296 -10.5683 -10.5683 -10.4693 -10.4693 -10.4687 -10.4687 -10.3253 -10.3253 -10.2604 -10.2604 -8.7400 -8.7400 -8.7332 -8.7332 -8.4857 -8.4857 -8.4792 -8.4792 -8.4631 -8.4631 -8.4588 -8.4588 -1.0030 -1.0030 -0.3535 -0.3535 -0.3429 -0.3429 -0.0180 -0.0180 0.0044 0.0044 0.0460 0.0460 0.1384 0.1384 0.7356 0.7356 0.8345 0.8345 1.2752 1.2752 1.4456 1.4456 1.4740 1.4740 2.1282 2.1282 2.2795 2.2795 2.2835 2.2835 2.3388 2.3388 2.3877 2.3877 2.4684 2.4684 5.4033 5.4033 5.5391 5.5391 5.8886 5.8886 8.8549 8.8549 8.8896 8.8896 9.9623 9.9623 10.0600 10.0600 11.1901 11.1963 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11319 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0893 -25.0893 -25.0887 -25.0887 -11.1175 -11.1175 -10.5931 -10.5931 -10.4601 -10.4601 -10.4289 -10.4289 -10.3428 -10.3428 -10.2988 -10.2988 -8.7337 -8.7337 -8.7308 -8.7308 -8.4780 -8.4780 -8.4754 -8.4754 -8.4618 -8.4618 -8.4553 -8.4553 -0.9250 -0.9250 -0.5405 -0.5405 -0.2334 -0.2334 -0.1775 -0.1775 0.0861 0.0861 0.1773 0.1773 0.3342 0.3342 0.6816 0.6816 0.8087 0.8087 1.3882 1.3882 1.4538 1.4538 1.6866 1.6866 1.8462 1.8462 1.9831 1.9831 2.1592 2.1592 2.2137 2.2137 2.2806 2.2806 2.5867 2.5867 5.4078 5.4078 5.6503 5.6503 6.0037 6.0037 8.4090 8.4090 9.0418 9.0418 10.0792 10.0792 10.6063 10.6063 10.8757 10.8757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11278 PWs) bands (ev): -69.6748 -69.6748 -41.0996 -41.0996 -31.3598 -31.3598 -31.3598 -31.3598 -25.0894 -25.0894 -25.0886 -25.0886 -11.1077 -11.1077 -10.5860 -10.5860 -10.4652 -10.4652 -10.3855 -10.3855 -10.3664 -10.3664 -10.3505 -10.3505 -8.7308 -8.7308 -8.7254 -8.7254 -8.4792 -8.4792 -8.4677 -8.4677 -8.4584 -8.4584 -8.4478 -8.4478 -0.9707 -0.9707 -0.4760 -0.4760 -0.3510 -0.3510 -0.0249 -0.0249 0.2234 0.2234 0.3002 0.3002 0.4204 0.4204 0.5874 0.5874 0.8477 0.8477 1.3278 1.3278 1.4797 1.4797 1.5301 1.5301 1.6515 1.6515 1.9271 1.9271 1.9698 1.9698 2.1394 2.1394 2.2638 2.2638 2.7297 2.7297 5.2875 5.2875 5.7927 5.7927 6.1376 6.1376 8.0372 8.0372 9.2348 9.2348 10.4091 10.4091 10.5405 10.5406 11.3534 11.3534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11319 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0893 -25.0893 -25.0887 -25.0887 -11.1175 -11.1175 -10.5931 -10.5931 -10.4601 -10.4601 -10.4289 -10.4289 -10.3428 -10.3428 -10.2988 -10.2988 -8.7337 -8.7337 -8.7308 -8.7308 -8.4780 -8.4780 -8.4754 -8.4754 -8.4618 -8.4618 -8.4553 -8.4553 -0.9250 -0.9250 -0.5405 -0.5405 -0.2334 -0.2334 -0.1775 -0.1775 0.0861 0.0861 0.1773 0.1773 0.3342 0.3342 0.6816 0.6816 0.8087 0.8087 1.3882 1.3882 1.4538 1.4538 1.6866 1.6866 1.8462 1.8462 1.9831 1.9831 2.1592 2.1592 2.2137 2.2137 2.2806 2.2806 2.5867 2.5867 5.4078 5.4078 5.6503 5.6503 6.0037 6.0037 8.4090 8.4090 9.0418 9.0418 10.0792 10.0792 10.6063 10.6063 10.8757 10.8757 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11330 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0894 -25.0894 -25.0886 -25.0886 -11.1353 -11.1353 -10.5727 -10.5727 -10.4700 -10.4700 -10.4149 -10.4149 -10.3492 -10.3492 -10.2796 -10.2796 -8.7395 -8.7395 -8.7333 -8.7333 -8.4841 -8.4841 -8.4753 -8.4753 -8.4658 -8.4658 -8.4622 -8.4622 -0.9872 -0.9872 -0.4542 -0.4542 -0.3260 -0.3260 -0.1166 -0.1166 -0.0019 -0.0019 0.0815 0.0815 0.3651 0.3651 0.5419 0.5419 0.8500 0.8500 1.3962 1.3962 1.6364 1.6364 1.7177 1.7177 1.8727 1.8727 1.9732 1.9732 2.3123 2.3123 2.3420 2.3420 2.3849 2.3849 2.4851 2.4851 5.4680 5.4680 5.5347 5.5347 5.9145 5.9145 8.7468 8.7468 8.8554 8.8554 9.7292 9.7292 10.4245 10.4245 10.8419 10.9150 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6811 0.6811 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11320 PWs) bands (ev): -69.6748 -69.6748 -41.0997 -41.0997 -31.3598 -31.3598 -31.3598 -31.3598 -25.0890 -25.0890 -25.0890 -25.0890 -11.0962 -11.0962 -10.6252 -10.6252 -10.4401 -10.4401 -10.4363 -10.4363 -10.3549 -10.3549 -10.3073 -10.3073 -8.7294 -8.7294 -8.7268 -8.7268 -8.4729 -8.4729 -8.4722 -8.4722 -8.4569 -8.4569 -8.4524 -8.4524 -0.7871 -0.7871 -0.6484 -0.6484 -0.2015 -0.2015 -0.1144 -0.1144 -0.0736 -0.0736 0.2660 0.2660 0.5072 0.5072 0.7278 0.7278 0.7389 0.7389 1.4470 1.4470 1.4903 1.4903 1.6688 1.6688 1.7848 1.7848 1.8828 1.8828 1.9467 1.9467 2.0397 2.0397 2.4106 2.4106 2.4372 2.4372 5.5083 5.5083 5.6435 5.6435 6.0769 6.0769 8.3190 8.3190 8.9638 8.9638 10.8682 10.8682 10.8732 10.8732 10.9725 10.9725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0991 0.0991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4783 ev ! total energy = -484.32915646 Ry Harris-Foulkes estimate = -484.32915646 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.83280551 Ry hartree contribution = 114.40549976 Ry xc contribution = -127.84169945 Ry ewald contribution = -290.05975933 Ry smearing contrib. (-TS) = -0.00039194 Ry convergence has been achieved in 10 iterations Writing output data file K2WCl6.save init_run : 2.13s CPU 2.26s WALL ( 1 calls) electrons : 59.76s CPU 60.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.62s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 49.02s CPU 49.61s WALL ( 11 calls) sum_band : 8.86s CPU 8.95s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.76s CPU 1.79s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 299 calls) cegterg : 47.01s CPU 47.47s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.46s WALL ( 143 calls) addusdens : 1.18s CPU 1.18s WALL ( 11 calls) Called by *egterg: h_psi : 30.26s CPU 30.69s WALL ( 710 calls) s_psi : 2.27s CPU 2.31s WALL ( 710 calls) g_psi : 0.04s CPU 0.04s WALL ( 554 calls) cdiaghg : 11.64s CPU 11.69s WALL ( 684 calls) cegterg:over : 1.56s CPU 1.56s WALL ( 554 calls) cegterg:upda : 1.23s CPU 1.17s WALL ( 554 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 143 calls) cdiaghg:chol : 0.55s CPU 0.53s WALL ( 684 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 684 calls) cdiaghg:para : 0.66s CPU 0.71s WALL ( 1368 calls) Called by h_psi: h_psi:vloc : 25.35s CPU 25.76s WALL ( 710 calls) h_psi:vnl : 4.82s CPU 4.86s WALL ( 710 calls) add_vuspsi : 2.56s CPU 2.59s WALL ( 710 calls) General routines calbec : 3.08s CPU 3.11s WALL ( 853 calls) fft : 0.30s CPU 0.33s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 28.38s CPU 28.99s WALL ( 157532 calls) interpolate : 0.11s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 16.80s CPU 17.63s WALL ( 157955 calls) PWSCF : 1m 7.17s CPU 1m10.36s WALL This run was terminated on: 8:18:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=