Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:41:14 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 Rb.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 37 10 2821 1302 190 Max 64 38 11 2825 1317 195 Sum 4543 2725 757 203305 94305 13803 bravais-lattice index = 14 lattice parameter (alat) = 13.3049 a.u. unit-cell volume = 1665.4133 (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)= 13.304922 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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: 203305 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 94305 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 346, 88) NL pseudopotentials 0.81 Mb ( 173, 306) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2822) G-vector shells 0.01 Mb ( 918) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 346, 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 73.95369, renormalised to 74.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 77.0 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 2.5 total cpu time spent up to now is 15.8 secs total energy = -485.01711440 Ry Harris-Foulkes estimate = -485.25697790 Ry estimated scf accuracy < 0.32753269 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 3.3 total cpu time spent up to now is 22.0 secs total energy = -484.90254453 Ry Harris-Foulkes estimate = -485.37413507 Ry estimated scf accuracy < 1.25784752 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 4.3 total cpu time spent up to now is 27.9 secs total energy = -485.16279220 Ry Harris-Foulkes estimate = -485.18730056 Ry estimated scf accuracy < 0.07675724 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 33.4 secs total energy = -485.17126086 Ry Harris-Foulkes estimate = -485.17217874 Ry estimated scf accuracy < 0.00294980 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.99E-06, avg # of iterations = 10.3 total cpu time spent up to now is 42.6 secs total energy = -485.17209550 Ry Harris-Foulkes estimate = -485.17216481 Ry estimated scf accuracy < 0.00023453 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-07, avg # of iterations = 4.2 total cpu time spent up to now is 48.0 secs total energy = -485.17210915 Ry Harris-Foulkes estimate = -485.17212104 Ry estimated scf accuracy < 0.00002556 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 53.7 secs total energy = -485.17211668 Ry Harris-Foulkes estimate = -485.17211981 Ry estimated scf accuracy < 0.00000788 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -485.17211790 Ry Harris-Foulkes estimate = -485.17211792 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-11, avg # of iterations = 3.1 total cpu time spent up to now is 65.7 secs total energy = -485.17211795 Ry Harris-Foulkes estimate = -485.17211796 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 1.5 total cpu time spent up to now is 70.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11791 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2867 -21.2867 -21.2800 -21.2800 -11.0110 -11.0110 -10.2541 -10.2541 -10.2225 -10.2225 -10.2225 -10.2225 -10.1516 -10.1516 -10.1516 -10.1516 -6.0606 -6.0606 -5.9973 -5.9973 -5.2166 -5.2166 -5.2166 -5.2166 -5.1319 -5.1319 -5.1319 -5.1319 -1.2156 -1.2156 0.1215 0.1215 0.1215 0.1215 0.1910 0.1910 0.1910 0.1910 0.2151 0.2151 0.3834 0.3834 0.6208 0.6208 0.6208 0.6208 2.0172 2.0172 2.0172 2.0172 2.0762 2.0762 2.3919 2.3919 2.5942 2.5942 2.5942 2.5942 2.8050 2.8050 2.8735 2.8735 2.8735 2.8735 5.3979 5.3979 5.3979 5.3979 5.7852 5.7852 8.7171 8.7171 9.2178 9.2178 9.2178 9.2178 9.8377 9.8378 9.8378 9.8380 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 ( 11771 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2856 -21.2856 -21.2808 -21.2808 -10.9692 -10.9692 -10.2903 -10.2903 -10.2588 -10.2588 -10.2549 -10.2549 -10.1620 -10.1620 -10.1181 -10.1181 -6.0308 -6.0308 -5.9881 -5.9881 -5.1910 -5.1910 -5.1659 -5.1659 -5.1304 -5.1304 -5.1112 -5.1112 -1.0223 -1.0223 -0.0385 -0.0385 -0.0178 -0.0178 0.1452 0.1452 0.2299 0.2299 0.2837 0.2837 0.3839 0.3839 0.7554 0.7554 0.8718 0.8718 1.8337 1.8337 1.8535 1.8535 2.0280 2.0280 2.1229 2.1229 2.4359 2.4359 2.5446 2.5446 2.6394 2.6394 2.6984 2.6984 2.7533 2.7533 5.4743 5.4743 5.5343 5.5343 5.9045 5.9045 9.0252 9.0252 9.0378 9.0378 9.3267 9.3267 10.2829 10.2829 10.2870 10.2870 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 0.9998 0.9998 0.9822 0.9822 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 ( 11762 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2831 -21.2831 -21.2831 -21.2831 -10.9174 -10.9174 -10.3565 -10.3565 -10.2831 -10.2831 -10.2827 -10.2827 -10.1560 -10.1560 -10.0971 -10.0971 -5.9934 -5.9934 -5.9872 -5.9872 -5.1533 -5.1533 -5.1407 -5.1407 -5.1030 -5.1030 -5.1012 -5.1012 -0.8031 -0.8031 -0.1285 -0.1285 -0.1188 -0.1188 0.1886 0.1886 0.2366 0.2366 0.3094 0.3094 0.3849 0.3849 0.9338 0.9338 1.0598 1.0598 1.5150 1.5150 1.6554 1.6554 1.6661 1.6661 2.2463 2.2463 2.4018 2.4018 2.4369 2.4369 2.4943 2.4943 2.5129 2.5129 2.6005 2.6005 5.5284 5.5284 5.6502 5.6502 6.0046 6.0046 8.8805 8.8805 8.9148 8.9148 10.2991 10.2991 10.3713 10.3713 11.2339 11.2402 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 0.9884 0.9884 0.0109 0.0109 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 ( 11771 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2856 -21.2856 -21.2808 -21.2808 -10.9692 -10.9692 -10.2903 -10.2903 -10.2588 -10.2588 -10.2549 -10.2549 -10.1620 -10.1620 -10.1181 -10.1181 -6.0308 -6.0308 -5.9881 -5.9881 -5.1910 -5.1910 -5.1659 -5.1659 -5.1304 -5.1304 -5.1112 -5.1112 -1.0223 -1.0223 -0.0385 -0.0385 -0.0178 -0.0178 0.1452 0.1452 0.2299 0.2299 0.2837 0.2837 0.3839 0.3839 0.7554 0.7554 0.8718 0.8718 1.8337 1.8337 1.8535 1.8535 2.0280 2.0280 2.1229 2.1229 2.4359 2.4359 2.5446 2.5446 2.6394 2.6394 2.6984 2.6984 2.7533 2.7533 5.4743 5.4743 5.5343 5.5343 5.9045 5.9045 9.0252 9.0252 9.0378 9.0378 9.3267 9.3267 10.2829 10.2829 10.2870 10.2870 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 0.9998 0.9998 0.9823 0.9823 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 ( 11746 PWs) bands (ev): -69.5827 -69.5827 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2854 -21.2854 -21.2809 -21.2809 -10.9572 -10.9572 -10.3224 -10.3224 -10.2551 -10.2551 -10.2184 -10.2184 -10.1650 -10.1650 -10.1486 -10.1486 -6.0215 -6.0215 -5.9838 -5.9838 -5.1741 -5.1741 -5.1604 -5.1604 -5.1210 -5.1210 -5.1102 -5.1102 -0.9641 -0.9641 -0.2126 -0.2126 0.0363 0.0363 0.1464 0.1464 0.2745 0.2745 0.3310 0.3310 0.5186 0.5186 0.6954 0.6954 0.8729 0.8729 1.8678 1.8678 1.8927 1.8927 1.9388 1.9388 2.0369 2.0369 2.3474 2.3474 2.4433 2.4433 2.5237 2.5237 2.5852 2.5852 2.8430 2.8430 5.4222 5.4222 5.6423 5.6423 5.9893 5.9893 8.6195 8.6195 9.2270 9.2270 9.5401 9.5402 10.3347 10.3347 10.4767 10.4768 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 0.0194 0.0194 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 ( 11802 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2838 -21.2838 -21.2823 -21.2823 -10.9063 -10.9063 -10.3824 -10.3824 -10.2737 -10.2737 -10.2471 -10.2471 -10.1680 -10.1680 -10.1286 -10.1286 -5.9888 -5.9888 -5.9776 -5.9776 -5.1387 -5.1387 -5.1206 -5.1206 -5.1102 -5.1102 -5.0971 -5.0971 -0.7298 -0.7298 -0.3148 -0.3148 -0.0227 -0.0227 0.0665 0.0665 0.3144 0.3144 0.4115 0.4115 0.5328 0.5328 0.8602 0.8602 0.9938 0.9938 1.6284 1.6284 1.6781 1.6781 1.8590 1.8590 2.0113 2.0113 2.1549 2.1549 2.3275 2.3275 2.3619 2.3619 2.4194 2.4194 2.7038 2.7038 5.5249 5.5249 5.7413 5.7413 6.0993 6.0993 8.4638 8.4638 9.0546 9.0546 10.4673 10.4673 10.9724 10.9725 11.1045 11.1046 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 0.9910 0.9910 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 ( 11786 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2842 -21.2842 -21.2820 -21.2820 -10.9214 -10.9214 -10.3641 -10.3641 -10.2834 -10.2834 -10.2365 -10.2365 -10.1733 -10.1733 -10.1142 -10.1142 -5.9995 -5.9995 -5.9802 -5.9802 -5.1532 -5.1532 -5.1242 -5.1242 -5.1209 -5.1209 -5.1015 -5.1015 -0.7917 -0.7917 -0.2204 -0.2204 -0.1148 -0.1148 0.1405 0.1405 0.2683 0.2683 0.3391 0.3391 0.5616 0.5616 0.7476 0.7476 1.0353 1.0353 1.6283 1.6283 1.8183 1.8183 1.8894 1.8894 2.0354 2.0354 2.1451 2.1451 2.4490 2.4490 2.4793 2.4793 2.5318 2.5318 2.6112 2.6112 5.5808 5.5808 5.6431 5.6431 6.0249 6.0249 8.7792 8.7792 8.8827 8.8827 10.1291 10.1291 10.8134 10.8134 10.9075 10.9081 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 0.6448 0.6448 0.0183 0.0183 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 ( 11762 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2831 -21.2831 -21.2831 -21.2831 -10.9174 -10.9174 -10.3565 -10.3565 -10.2831 -10.2831 -10.2827 -10.2827 -10.1560 -10.1560 -10.0971 -10.0971 -5.9934 -5.9934 -5.9872 -5.9872 -5.1533 -5.1533 -5.1407 -5.1407 -5.1030 -5.1030 -5.1012 -5.1012 -0.8031 -0.8031 -0.1285 -0.1285 -0.1188 -0.1188 0.1886 0.1886 0.2366 0.2366 0.3094 0.3094 0.3849 0.3849 0.9337 0.9337 1.0598 1.0598 1.5150 1.5150 1.6554 1.6554 1.6661 1.6661 2.2462 2.2462 2.4018 2.4018 2.4369 2.4369 2.4943 2.4943 2.5129 2.5129 2.6005 2.6005 5.5284 5.5284 5.6502 5.6502 6.0046 6.0046 8.8805 8.8805 8.9148 8.9148 10.2991 10.2991 10.3713 10.3713 11.2254 11.2303 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 0.9884 0.9884 0.0109 0.0109 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 ( 11802 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2838 -21.2838 -21.2823 -21.2823 -10.9063 -10.9063 -10.3824 -10.3824 -10.2737 -10.2737 -10.2471 -10.2471 -10.1680 -10.1680 -10.1286 -10.1286 -5.9888 -5.9888 -5.9776 -5.9776 -5.1387 -5.1387 -5.1206 -5.1206 -5.1102 -5.1102 -5.0971 -5.0971 -0.7298 -0.7298 -0.3148 -0.3148 -0.0227 -0.0227 0.0665 0.0665 0.3144 0.3144 0.4115 0.4115 0.5328 0.5328 0.8602 0.8602 0.9938 0.9938 1.6284 1.6284 1.6781 1.6781 1.8590 1.8590 2.0113 2.0113 2.1549 2.1549 2.3275 2.3275 2.3619 2.3619 2.4194 2.4194 2.7038 2.7038 5.5249 5.5249 5.7413 5.7413 6.0993 6.0993 8.4638 8.4638 9.0546 9.0546 10.4673 10.4673 10.9724 10.9725 11.1045 11.1046 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 0.9910 0.9910 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 ( 11822 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2841 -21.2841 -21.2819 -21.2819 -10.8964 -10.8964 -10.3834 -10.3834 -10.2762 -10.2762 -10.2142 -10.2142 -10.1783 -10.1783 -10.1710 -10.1710 -5.9822 -5.9822 -5.9707 -5.9707 -5.1313 -5.1313 -5.1106 -5.1106 -5.1018 -5.1018 -5.0890 -5.0890 -0.7458 -0.7458 -0.2972 -0.2972 -0.0964 -0.0964 0.1399 0.1399 0.4254 0.4254 0.5050 0.5050 0.6004 0.6004 0.7641 0.7641 1.0113 1.0113 1.5496 1.5496 1.7521 1.7521 1.7851 1.7851 1.8106 1.8106 2.1307 2.1307 2.1789 2.1789 2.2598 2.2598 2.3792 2.3792 2.8308 2.8308 5.4153 5.4153 5.8636 5.8636 6.2130 6.2130 8.1152 8.1152 9.2319 9.2319 10.6464 10.6464 11.1113 11.1114 11.3183 11.8671 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 ( 11802 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2838 -21.2838 -21.2823 -21.2823 -10.9063 -10.9063 -10.3824 -10.3824 -10.2737 -10.2737 -10.2471 -10.2471 -10.1680 -10.1680 -10.1286 -10.1286 -5.9888 -5.9888 -5.9776 -5.9776 -5.1387 -5.1387 -5.1206 -5.1206 -5.1102 -5.1102 -5.0971 -5.0971 -0.7298 -0.7298 -0.3148 -0.3148 -0.0227 -0.0227 0.0665 0.0665 0.3144 0.3144 0.4115 0.4115 0.5328 0.5328 0.8602 0.8602 0.9938 0.9938 1.6284 1.6284 1.6781 1.6781 1.8590 1.8590 2.0113 2.0113 2.1549 2.1549 2.3275 2.3275 2.3619 2.3619 2.4194 2.4194 2.7038 2.7038 5.5249 5.5249 5.7413 5.7413 6.0993 6.0993 8.4638 8.4638 9.0546 9.0546 10.4673 10.4673 10.9724 10.9724 11.1044 11.1046 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 0.9910 0.9910 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 ( 11786 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2842 -21.2842 -21.2820 -21.2820 -10.9214 -10.9214 -10.3641 -10.3641 -10.2834 -10.2834 -10.2365 -10.2365 -10.1733 -10.1733 -10.1142 -10.1142 -5.9995 -5.9995 -5.9802 -5.9802 -5.1532 -5.1532 -5.1242 -5.1242 -5.1209 -5.1209 -5.1015 -5.1015 -0.7917 -0.7917 -0.2204 -0.2204 -0.1148 -0.1148 0.1405 0.1405 0.2683 0.2683 0.3391 0.3391 0.5616 0.5616 0.7476 0.7476 1.0353 1.0353 1.6283 1.6283 1.8183 1.8183 1.8894 1.8894 2.0354 2.0354 2.1451 2.1451 2.4490 2.4490 2.4793 2.4793 2.5318 2.5318 2.6112 2.6112 5.5808 5.5808 5.6431 5.6431 6.0249 6.0249 8.7792 8.7792 8.8827 8.8827 10.1291 10.1291 10.8133 10.8134 10.9074 10.9079 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 0.6448 0.6448 0.0183 0.0183 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 ( 11800 PWs) bands (ev): -69.5828 -69.5828 -40.9992 -40.9992 -31.2494 -31.2494 -31.2494 -31.2494 -21.2830 -21.2830 -21.2830 -21.2830 -10.8889 -10.8889 -10.4076 -10.4076 -10.2566 -10.2566 -10.2558 -10.2558 -10.1729 -10.1729 -10.1372 -10.1372 -5.9771 -5.9771 -5.9758 -5.9758 -5.1159 -5.1159 -5.1144 -5.1144 -5.1042 -5.1042 -5.0998 -5.0998 -0.6162 -0.6162 -0.4060 -0.4060 -0.0140 -0.0140 0.1195 0.1195 0.1647 0.1647 0.4716 0.4716 0.6802 0.6802 0.8987 0.8987 0.9080 0.9080 1.6912 1.6912 1.7297 1.7297 1.8648 1.8648 1.9358 1.9358 2.0343 2.0343 2.1509 2.1509 2.2099 2.2099 2.5451 2.5451 2.5730 2.5730 5.6066 5.6066 5.7333 5.7333 6.1581 6.1581 8.3776 8.3776 8.9835 8.9835 11.1971 11.1971 11.2011 11.2011 11.4159 11.4160 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 0.2147 0.2147 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 5.5889 ev ! total energy = -485.17211795 Ry Harris-Foulkes estimate = -485.17211795 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.59017565 Ry hartree contribution = 107.63073140 Ry xc contribution = -144.01552491 Ry ewald contribution = -284.19667814 Ry smearing contrib. (-TS) = -0.00047064 Ry convergence has been achieved in 10 iterations Writing output data file Rb2WCl6.save init_run : 2.23s CPU 2.33s WALL ( 1 calls) electrons : 63.83s CPU 64.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.67s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 52.56s CPU 53.08s WALL ( 11 calls) sum_band : 9.36s CPU 9.46s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.12s WALL ( 11 calls) newd : 1.74s CPU 1.79s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 299 calls) cegterg : 50.39s CPU 50.87s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.49s WALL ( 143 calls) addusdens : 1.16s CPU 1.17s WALL ( 11 calls) Called by *egterg: h_psi : 32.33s CPU 32.80s WALL ( 700 calls) s_psi : 2.45s CPU 2.39s WALL ( 700 calls) g_psi : 0.03s CPU 0.04s WALL ( 544 calls) cdiaghg : 12.68s CPU 12.73s WALL ( 674 calls) cegterg:over : 1.68s CPU 1.63s WALL ( 544 calls) cegterg:upda : 1.16s CPU 1.17s WALL ( 544 calls) cegterg:last : 0.46s CPU 0.43s WALL ( 143 calls) cdiaghg:chol : 0.51s CPU 0.52s WALL ( 674 calls) cdiaghg:inve : 0.30s CPU 0.36s WALL ( 674 calls) cdiaghg:para : 0.82s CPU 0.76s WALL ( 1348 calls) Called by h_psi: h_psi:vloc : 27.34s CPU 27.70s WALL ( 700 calls) h_psi:vnl : 4.92s CPU 5.03s WALL ( 700 calls) add_vuspsi : 2.65s CPU 2.72s WALL ( 700 calls) General routines calbec : 3.13s CPU 3.17s WALL ( 843 calls) fft : 0.33s CPU 0.35s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 30.97s CPU 31.36s WALL ( 156700 calls) interpolate : 0.12s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 19.77s CPU 20.15s WALL ( 157123 calls) PWSCF : 1m11.94s CPU 1m14.28s WALL This run was terminated on: 9:42:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=