Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2:16 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 66 18 3363 2122 310 Max 91 67 19 3368 2142 314 Sum 3241 2383 661 121125 76753 11191 bravais-lattice index = 14 lattice parameter (alat) = 11.3473 a.u. unit-cell volume = 1033.1574 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 364.0000 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)= 11.347334 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Rh 17.00 102.90550 Rh( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 121125 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 76753 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 552, 104) NL pseudopotentials 0.84 Mb ( 276, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3368) G-vector shells 0.01 Mb ( 726) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 552, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.63 Mb ( 200, 2, 104) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 85.94752, renormalised to 86.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 79.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 total cpu time spent up to now is 15.5 secs total energy = -734.76040074 Ry Harris-Foulkes estimate = -735.49328948 Ry estimated scf accuracy < 1.02354100 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 4.3 total cpu time spent up to now is 25.0 secs total energy = -734.71187877 Ry Harris-Foulkes estimate = -735.72236357 Ry estimated scf accuracy < 2.39288801 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.5 secs total energy = -735.21260320 Ry Harris-Foulkes estimate = -735.27747934 Ry estimated scf accuracy < 0.15845802 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 2.1 total cpu time spent up to now is 39.3 secs total energy = -735.23956846 Ry Harris-Foulkes estimate = -735.24072351 Ry estimated scf accuracy < 0.00538603 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.26E-06, avg # of iterations = 8.5 total cpu time spent up to now is 51.3 secs total energy = -735.24057269 Ry Harris-Foulkes estimate = -735.24059404 Ry estimated scf accuracy < 0.00008862 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.2 total cpu time spent up to now is 58.8 secs total energy = -735.24059540 Ry Harris-Foulkes estimate = -735.24059474 Ry estimated scf accuracy < 0.00000160 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 3.1 total cpu time spent up to now is 67.9 secs total energy = -735.24059608 Ry Harris-Foulkes estimate = -735.24059607 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 75.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9577 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4779 -19.4779 -19.3829 -19.3829 -17.0657 -17.0657 -16.9345 -16.9345 -16.8751 -16.8751 -16.8751 -16.8751 -16.7899 -16.7899 -16.7899 -16.7899 -16.0923 -16.0923 -15.9433 -15.9433 -15.9433 -15.9433 -4.3989 -4.3989 -4.1429 -4.1429 -3.6199 -3.6199 -3.6199 -3.6199 -3.2968 -3.2968 -3.2968 -3.2968 -0.3364 -0.3364 -0.2297 -0.2297 -0.2297 -0.2297 0.8775 0.8775 0.9257 0.9257 0.9257 0.9257 0.9871 0.9871 1.0775 1.0775 1.0775 1.0775 2.1783 2.1783 2.1783 2.1783 2.2072 2.2072 2.3315 2.3315 2.4223 2.4223 2.4223 2.4223 2.6806 2.6806 2.7122 2.7122 2.7122 2.7122 5.3674 5.3674 5.3674 5.3674 5.5916 5.5916 8.0382 8.0382 8.0382 8.0382 10.0136 10.0136 12.5908 12.5908 12.5908 12.5908 13.0400 13.0400 13.0674 13.0674 13.0674 13.0674 15.4347 15.4558 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 9576 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4645 -19.4645 -19.3877 -19.3877 -17.1166 -17.1166 -16.9513 -16.9513 -16.9216 -16.9216 -16.8407 -16.8407 -16.7472 -16.7472 -16.7359 -16.7359 -16.1057 -16.1057 -15.9597 -15.9597 -15.9516 -15.9516 -4.3444 -4.3444 -4.1383 -4.1383 -3.5688 -3.5688 -3.5286 -3.5286 -3.3048 -3.3048 -3.2708 -3.2708 -0.2605 -0.2605 -0.2593 -0.2593 -0.2287 -0.2287 0.7846 0.7846 0.8814 0.8814 0.9036 0.9036 0.9315 0.9315 1.0985 1.0985 1.1469 1.1469 2.1083 2.1083 2.1202 2.1202 2.1557 2.1557 2.2264 2.2264 2.3406 2.3406 2.3919 2.3919 2.6158 2.6158 2.6434 2.6434 2.6658 2.6658 5.3829 5.3829 5.3982 5.3982 5.6173 5.6173 8.0050 8.0050 8.0078 8.0078 10.4849 10.4849 12.8764 12.8764 12.8799 12.8799 13.1226 13.1226 13.3653 13.3653 13.3814 13.3814 15.3110 15.3117 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 9588 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4639 -39.4639 -19.4337 -19.4337 -19.4044 -19.4044 -17.1739 -17.1739 -16.9841 -16.9841 -16.9637 -16.9637 -16.7816 -16.7816 -16.6982 -16.6982 -16.6810 -16.6810 -16.1305 -16.1305 -15.9861 -15.9861 -15.9656 -15.9656 -4.2338 -4.2338 -4.1545 -4.1545 -3.4552 -3.4552 -3.3473 -3.3473 -3.3436 -3.3436 -3.2482 -3.2482 -0.3066 -0.3066 -0.3046 -0.3046 -0.0166 -0.0166 0.6079 0.6079 0.7109 0.7109 0.8653 0.8653 0.8687 0.8687 1.2135 1.2135 1.2623 1.2623 1.7792 1.7792 2.0023 2.0023 2.0026 2.0026 2.2944 2.2944 2.3087 2.3087 2.3474 2.3474 2.4921 2.4921 2.5217 2.5217 2.5762 2.5762 5.4035 5.4035 5.4432 5.4432 5.6550 5.6550 7.9556 7.9556 7.9630 7.9630 11.6071 11.6071 12.7405 12.7405 13.5937 13.5937 13.6039 13.6039 13.9851 13.9851 13.9953 13.9953 15.0164 15.0186 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 9576 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4645 -19.4645 -19.3877 -19.3877 -17.1166 -17.1166 -16.9513 -16.9513 -16.9216 -16.9216 -16.8407 -16.8407 -16.7472 -16.7472 -16.7359 -16.7359 -16.1057 -16.1057 -15.9597 -15.9597 -15.9516 -15.9516 -4.3444 -4.3444 -4.1383 -4.1383 -3.5688 -3.5688 -3.5286 -3.5286 -3.3048 -3.3048 -3.2708 -3.2708 -0.2605 -0.2605 -0.2593 -0.2593 -0.2287 -0.2287 0.7846 0.7846 0.8814 0.8814 0.9036 0.9036 0.9315 0.9315 1.0985 1.0985 1.1469 1.1469 2.1083 2.1083 2.1202 2.1202 2.1557 2.1557 2.2264 2.2264 2.3406 2.3406 2.3919 2.3919 2.6158 2.6158 2.6434 2.6434 2.6658 2.6658 5.3829 5.3829 5.3982 5.3982 5.6173 5.6173 8.0050 8.0050 8.0078 8.0078 10.4849 10.4849 12.8764 12.8764 12.8799 12.8799 13.1226 13.1226 13.3653 13.3653 13.3814 13.3814 15.3113 15.3116 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 9577 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4610 -19.4610 -19.3882 -19.3882 -17.1123 -17.1123 -16.9354 -16.9354 -16.9062 -16.9062 -16.8779 -16.8779 -16.7885 -16.7885 -16.7036 -16.7036 -16.1050 -16.1050 -15.9645 -15.9645 -15.9435 -15.9435 -4.3294 -4.3294 -4.1339 -4.1339 -3.5600 -3.5600 -3.4931 -3.4931 -3.2952 -3.2952 -3.2686 -3.2686 -0.3784 -0.3784 -0.2310 -0.2310 -0.1412 -0.1412 0.7422 0.7422 0.8868 0.8868 0.8886 0.8886 1.0143 1.0143 1.0772 1.0772 1.1030 1.1030 2.1256 2.1256 2.1361 2.1361 2.1414 2.1414 2.1642 2.1642 2.3090 2.3090 2.3506 2.3506 2.5725 2.5725 2.5980 2.5980 2.6985 2.6985 5.3685 5.3685 5.4240 5.4240 5.6312 5.6312 7.9229 7.9229 8.0433 8.0433 10.6370 10.6370 12.8728 12.8728 13.0317 13.0317 13.1273 13.1273 13.5313 13.5313 13.5375 13.5376 14.9693 14.9694 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 9552 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3652 -43.3652 -39.4638 -39.4638 -39.4638 -39.4638 -19.4388 -19.4388 -19.3979 -19.3979 -17.1400 -17.1400 -16.9669 -16.9669 -16.9346 -16.9346 -16.8337 -16.8337 -16.7424 -16.7424 -16.7118 -16.7118 -16.1109 -16.1109 -15.9720 -15.9720 -15.9536 -15.9536 -4.2454 -4.2454 -4.1350 -4.1350 -3.4734 -3.4734 -3.3448 -3.3448 -3.3118 -3.3118 -3.2409 -3.2409 -0.4452 -0.4452 -0.2624 -0.2624 0.0166 0.0166 0.5916 0.5916 0.8259 0.8259 0.8722 0.8722 0.8948 0.8948 1.1194 1.1194 1.2269 1.2269 1.8821 1.8821 2.0177 2.0177 2.0914 2.0914 2.2182 2.2182 2.2339 2.2339 2.2869 2.2869 2.4577 2.4577 2.4884 2.4884 2.6452 2.6452 5.3879 5.3879 5.4620 5.4620 5.6676 5.6676 7.8339 7.8339 8.0145 8.0145 11.5235 11.5235 13.1543 13.1543 13.3293 13.3293 13.5516 13.5516 13.8019 13.8019 14.1514 14.1514 14.6170 14.6170 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 9586 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4639 -39.4639 -19.4192 -19.4192 -19.4128 -19.4128 -17.1623 -17.1623 -16.9773 -16.9773 -16.9445 -16.9445 -16.8074 -16.8074 -16.7398 -16.7398 -16.6886 -16.6886 -16.1192 -16.1192 -15.9792 -15.9792 -15.9594 -15.9594 -4.1844 -4.1844 -4.1634 -4.1634 -3.3935 -3.3935 -3.3603 -3.3603 -3.2758 -3.2758 -3.2446 -3.2446 -0.4209 -0.4209 -0.3071 -0.3071 0.0703 0.0703 0.6037 0.6037 0.7354 0.7354 0.8107 0.8107 0.8603 0.8603 1.1853 1.1853 1.2492 1.2492 1.8296 1.8296 1.9996 1.9996 2.0142 2.0142 2.1645 2.1645 2.2370 2.2370 2.2828 2.2828 2.4520 2.4520 2.4988 2.4988 2.5490 2.5490 5.4187 5.4187 5.4583 5.4583 5.6736 5.6736 7.8587 7.8587 7.9622 7.9622 12.3100 12.3100 12.6885 12.6885 13.6553 13.6553 13.7720 13.7720 14.0392 14.0392 14.2336 14.2336 14.6467 14.6467 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 9565 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4463 -19.4463 -19.3953 -19.3953 -17.1479 -17.1479 -16.9758 -16.9758 -16.8984 -16.8984 -16.8695 -16.8695 -16.7283 -16.7283 -16.6883 -16.6883 -16.1176 -16.1176 -15.9773 -15.9773 -15.9521 -15.9521 -4.2742 -4.2742 -4.1372 -4.1372 -3.4967 -3.4967 -3.4103 -3.4103 -3.3124 -3.3124 -3.2494 -3.2494 -0.3328 -0.3328 -0.3048 -0.3048 -0.0617 -0.0617 0.6745 0.6745 0.8250 0.8250 0.8734 0.8734 0.9063 0.9063 1.0748 1.0748 1.2391 1.2391 1.9512 1.9512 2.0535 2.0535 2.1047 2.1047 2.2117 2.2117 2.2331 2.2331 2.3443 2.3443 2.5227 2.5227 2.5656 2.5656 2.6134 2.6134 5.4039 5.4039 5.4300 5.4300 5.6474 5.6474 7.9549 7.9549 7.9616 7.9616 11.1709 11.1709 13.1775 13.1775 13.2639 13.2639 13.4106 13.4106 13.5818 13.5818 13.8010 13.8010 15.0173 15.0176 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 9588 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4639 -39.4639 -19.4337 -19.4337 -19.4044 -19.4044 -17.1739 -17.1739 -16.9841 -16.9841 -16.9637 -16.9637 -16.7816 -16.7816 -16.6982 -16.6982 -16.6810 -16.6810 -16.1305 -16.1305 -15.9861 -15.9861 -15.9656 -15.9656 -4.2338 -4.2338 -4.1545 -4.1545 -3.4552 -3.4552 -3.3473 -3.3473 -3.3436 -3.3436 -3.2482 -3.2482 -0.3066 -0.3066 -0.3046 -0.3046 -0.0166 -0.0166 0.6079 0.6079 0.7109 0.7109 0.8653 0.8653 0.8687 0.8687 1.2135 1.2135 1.2623 1.2623 1.7792 1.7792 2.0023 2.0023 2.0026 2.0026 2.2944 2.2944 2.3087 2.3087 2.3474 2.3474 2.4921 2.4921 2.5217 2.5217 2.5762 2.5762 5.4035 5.4035 5.4432 5.4432 5.6550 5.6550 7.9556 7.9556 7.9630 7.9630 11.6071 11.6071 12.7405 12.7405 13.5937 13.5937 13.6039 13.6039 13.9851 13.9851 13.9953 13.9953 14.9928 14.9942 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 9552 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3652 -43.3652 -39.4638 -39.4638 -39.4638 -39.4638 -19.4388 -19.4388 -19.3979 -19.3979 -17.1400 -17.1400 -16.9669 -16.9669 -16.9346 -16.9346 -16.8337 -16.8337 -16.7424 -16.7424 -16.7118 -16.7118 -16.1109 -16.1109 -15.9720 -15.9720 -15.9536 -15.9536 -4.2454 -4.2454 -4.1350 -4.1350 -3.4734 -3.4734 -3.3448 -3.3448 -3.3118 -3.3118 -3.2409 -3.2409 -0.4452 -0.4452 -0.2624 -0.2624 0.0166 0.0166 0.5916 0.5916 0.8259 0.8259 0.8722 0.8722 0.8948 0.8948 1.1194 1.1194 1.2269 1.2269 1.8821 1.8821 2.0177 2.0177 2.0914 2.0914 2.2182 2.2182 2.2339 2.2339 2.2869 2.2869 2.4577 2.4577 2.4884 2.4884 2.6452 2.6452 5.3879 5.3879 5.4620 5.4620 5.6676 5.6676 7.8339 7.8339 8.0145 8.0145 11.5235 11.5235 13.1543 13.1543 13.3293 13.3293 13.5516 13.5516 13.8019 13.8019 14.1514 14.1514 14.6170 14.6170 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 9541 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3652 -43.3652 -39.4638 -39.4638 -39.4638 -39.4638 -19.4330 -19.4330 -19.3968 -19.3968 -17.0864 -17.0864 -16.9334 -16.9334 -16.9164 -16.9164 -16.8824 -16.8824 -16.7869 -16.7869 -16.7863 -16.7863 -16.0894 -16.0894 -15.9549 -15.9549 -15.9436 -15.9436 -4.2189 -4.2189 -4.1198 -4.1198 -3.4588 -3.4588 -3.2905 -3.2905 -3.2545 -3.2545 -3.2219 -3.2219 -0.5921 -0.5921 -0.2331 -0.2331 0.1161 0.1161 0.4399 0.4399 0.8381 0.8381 0.8851 0.8851 1.0238 1.0238 1.0581 1.0581 1.2171 1.2171 1.7763 1.7763 2.0373 2.0373 2.1387 2.1387 2.1525 2.1525 2.2056 2.2056 2.2365 2.2365 2.3507 2.3507 2.3804 2.3804 2.6896 2.6896 5.3566 5.3566 5.5077 5.5077 5.7034 5.7034 7.6620 7.6620 8.0508 8.0508 11.9806 11.9806 13.2317 13.2317 13.3742 13.3742 13.5532 13.5532 13.9638 13.9638 14.7098 14.7098 14.7431 14.7432 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 9574 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4639 -39.4639 -19.4226 -19.4226 -19.4042 -19.4042 -17.1139 -17.1139 -16.9413 -16.9413 -16.8847 -16.8847 -16.8698 -16.8698 -16.8366 -16.8366 -16.7408 -16.7408 -16.0941 -16.0941 -15.9562 -15.9562 -15.9496 -15.9496 -4.1847 -4.1847 -4.1325 -4.1325 -3.4122 -3.4122 -3.3119 -3.3119 -3.2307 -3.2307 -3.2120 -3.2120 -0.5766 -0.5766 -0.2641 -0.2641 0.1451 0.1451 0.4567 0.4567 0.7514 0.7514 0.8608 0.8608 0.9944 0.9944 1.1146 1.1146 1.2106 1.2106 1.8254 1.8254 2.0205 2.0205 2.0970 2.0970 2.1072 2.1072 2.1649 2.1649 2.2244 2.2244 2.3475 2.3475 2.3808 2.3808 2.6424 2.6424 5.3837 5.3837 5.5024 5.5024 5.7034 5.7034 7.6792 7.6792 8.0184 8.0184 12.6065 12.6065 13.1480 13.1480 13.4370 13.4370 13.6296 13.6296 13.6617 13.6617 14.8972 14.8973 14.9549 14.9549 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 9586 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4639 -39.4639 -19.4192 -19.4192 -19.4128 -19.4128 -17.1623 -17.1623 -16.9773 -16.9773 -16.9445 -16.9445 -16.8074 -16.8074 -16.7398 -16.7398 -16.6886 -16.6886 -16.1192 -16.1192 -15.9792 -15.9792 -15.9594 -15.9594 -4.1844 -4.1844 -4.1634 -4.1634 -3.3935 -3.3935 -3.3603 -3.3603 -3.2758 -3.2758 -3.2446 -3.2446 -0.4209 -0.4209 -0.3071 -0.3071 0.0703 0.0703 0.6037 0.6037 0.7354 0.7354 0.8107 0.8107 0.8603 0.8603 1.1853 1.1853 1.2492 1.2492 1.8296 1.8296 1.9996 1.9996 2.0142 2.0142 2.1645 2.1645 2.2370 2.2370 2.2828 2.2828 2.4520 2.4520 2.4988 2.4988 2.5491 2.5491 5.4187 5.4187 5.4583 5.4583 5.6736 5.6736 7.8587 7.8587 7.9622 7.9622 12.3100 12.3100 12.6885 12.6885 13.6553 13.6553 13.7720 13.7720 14.0392 14.0392 14.2336 14.2336 14.6467 14.6467 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 9552 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3652 -43.3652 -39.4638 -39.4638 -39.4638 -39.4638 -19.4388 -19.4388 -19.3979 -19.3979 -17.1400 -17.1400 -16.9669 -16.9669 -16.9346 -16.9346 -16.8337 -16.8337 -16.7424 -16.7424 -16.7118 -16.7118 -16.1109 -16.1109 -15.9720 -15.9720 -15.9536 -15.9536 -4.2454 -4.2454 -4.1350 -4.1350 -3.4734 -3.4734 -3.3448 -3.3448 -3.3118 -3.3118 -3.2409 -3.2409 -0.4452 -0.4452 -0.2624 -0.2624 0.0166 0.0166 0.5916 0.5916 0.8259 0.8259 0.8722 0.8722 0.8948 0.8948 1.1194 1.1194 1.2269 1.2269 1.8821 1.8821 2.0177 2.0177 2.0914 2.0914 2.2182 2.2182 2.2339 2.2339 2.2869 2.2869 2.4577 2.4577 2.4884 2.4884 2.6452 2.6452 5.3879 5.3879 5.4620 5.4620 5.6676 5.6676 7.8339 7.8339 8.0145 8.0145 11.5235 11.5235 13.1543 13.1543 13.3293 13.3293 13.5516 13.5516 13.8019 13.8019 14.1514 14.1514 14.6170 14.6170 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9565 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4463 -19.4463 -19.3953 -19.3953 -17.1479 -17.1479 -16.9758 -16.9758 -16.8984 -16.8984 -16.8695 -16.8695 -16.7283 -16.7283 -16.6883 -16.6883 -16.1176 -16.1176 -15.9773 -15.9773 -15.9521 -15.9521 -4.2742 -4.2742 -4.1372 -4.1372 -3.4967 -3.4967 -3.4103 -3.4103 -3.3124 -3.3124 -3.2494 -3.2494 -0.3328 -0.3328 -0.3048 -0.3048 -0.0617 -0.0617 0.6745 0.6745 0.8250 0.8250 0.8734 0.8734 0.9063 0.9063 1.0748 1.0748 1.2391 1.2391 1.9512 1.9512 2.0535 2.0535 2.1047 2.1047 2.2117 2.2117 2.2331 2.2331 2.3443 2.3443 2.5227 2.5227 2.5656 2.5656 2.6134 2.6134 5.4039 5.4039 5.4300 5.4300 5.6474 5.6474 7.9549 7.9549 7.9616 7.9616 11.1709 11.1709 13.1775 13.1775 13.2639 13.2639 13.4106 13.4106 13.5818 13.5818 13.8010 13.8010 15.0173 15.0176 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 9560 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4221 -19.4221 -19.4067 -19.4067 -17.1371 -17.1371 -16.9507 -16.9507 -16.8974 -16.8974 -16.8738 -16.8738 -16.7949 -16.7949 -16.7074 -16.7074 -16.1044 -16.1044 -15.9674 -15.9674 -15.9501 -15.9501 -4.1858 -4.1858 -4.1422 -4.1422 -3.4022 -3.4022 -3.3309 -3.3309 -3.2524 -3.2524 -3.2250 -3.2250 -0.5174 -0.5174 -0.2883 -0.2883 0.1184 0.1184 0.5418 0.5418 0.6928 0.6928 0.8657 0.8657 0.9827 0.9827 1.0996 1.0996 1.2183 1.2183 1.8924 1.8924 2.0302 2.0302 2.0753 2.0753 2.0900 2.0900 2.1642 2.1642 2.2182 2.2182 2.3575 2.3575 2.4864 2.4864 2.5925 2.5925 5.4094 5.4094 5.4764 5.4764 5.6908 5.6908 7.7525 7.7525 7.9914 7.9914 12.4037 12.4037 13.3314 13.3314 13.3659 13.3659 13.5465 13.5466 13.8669 13.8669 14.3958 14.3959 14.7481 14.7484 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 9586 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4639 -39.4639 -19.4192 -19.4192 -19.4128 -19.4128 -17.1623 -17.1623 -16.9773 -16.9773 -16.9445 -16.9445 -16.8074 -16.8074 -16.7398 -16.7398 -16.6886 -16.6886 -16.1192 -16.1192 -15.9792 -15.9792 -15.9594 -15.9594 -4.1844 -4.1844 -4.1634 -4.1634 -3.3935 -3.3935 -3.3603 -3.3603 -3.2758 -3.2758 -3.2446 -3.2446 -0.4209 -0.4209 -0.3071 -0.3071 0.0703 0.0703 0.6037 0.6037 0.7354 0.7354 0.8107 0.8107 0.8603 0.8603 1.1853 1.1853 1.2492 1.2492 1.8296 1.8296 1.9996 1.9996 2.0142 2.0142 2.1645 2.1645 2.2370 2.2370 2.2828 2.2828 2.4520 2.4520 2.4988 2.4988 2.5490 2.5490 5.4187 5.4187 5.4583 5.4583 5.6736 5.6736 7.8587 7.8587 7.9622 7.9622 12.3100 12.3100 12.6885 12.6885 13.6553 13.6553 13.7720 13.7720 14.0392 14.0392 14.2336 14.2336 14.6467 14.6467 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 9560 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4638 -39.4638 -19.4221 -19.4221 -19.4067 -19.4067 -17.1371 -17.1371 -16.9507 -16.9507 -16.8974 -16.8974 -16.8738 -16.8738 -16.7949 -16.7949 -16.7074 -16.7074 -16.1044 -16.1044 -15.9674 -15.9674 -15.9501 -15.9501 -4.1858 -4.1858 -4.1422 -4.1422 -3.4022 -3.4022 -3.3309 -3.3309 -3.2524 -3.2524 -3.2250 -3.2250 -0.5174 -0.5174 -0.2883 -0.2883 0.1184 0.1184 0.5418 0.5418 0.6928 0.6928 0.8657 0.8657 0.9827 0.9827 1.0996 1.0996 1.2183 1.2183 1.8924 1.8924 2.0302 2.0302 2.0753 2.0753 2.0900 2.0900 2.1642 2.1642 2.2182 2.2182 2.3575 2.3575 2.4864 2.4864 2.5925 2.5925 5.4094 5.4094 5.4764 5.4764 5.6908 5.6908 7.7525 7.7525 7.9914 7.9914 12.4037 12.4037 13.3314 13.3314 13.3659 13.3659 13.5465 13.5466 13.8669 13.8669 14.3958 14.3959 14.7481 14.7483 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 9574 PWs) bands (ev): -72.7774 -72.7774 -44.2415 -44.2415 -43.3653 -43.3653 -39.4639 -39.4639 -39.4639 -39.4639 -19.4226 -19.4226 -19.4042 -19.4042 -17.1139 -17.1139 -16.9413 -16.9413 -16.8847 -16.8847 -16.8698 -16.8698 -16.8366 -16.8366 -16.7408 -16.7408 -16.0941 -16.0941 -15.9562 -15.9562 -15.9496 -15.9496 -4.1847 -4.1847 -4.1325 -4.1325 -3.4122 -3.4122 -3.3119 -3.3119 -3.2307 -3.2307 -3.2120 -3.2120 -0.5766 -0.5766 -0.2641 -0.2641 0.1451 0.1451 0.4567 0.4567 0.7514 0.7514 0.8608 0.8608 0.9944 0.9944 1.1146 1.1146 1.2106 1.2106 1.8254 1.8254 2.0205 2.0205 2.0970 2.0970 2.1072 2.1072 2.1649 2.1649 2.2244 2.2244 2.3475 2.3475 2.3808 2.3808 2.6424 2.6424 5.3837 5.3837 5.5024 5.5024 5.7034 5.7034 7.6792 7.6792 8.0184 8.0184 12.6065 12.6065 13.1480 13.1480 13.4370 13.4370 13.6296 13.6296 13.6617 13.6617 14.8972 14.8972 14.9549 14.9549 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2060 ev ! total energy = -735.24059613 Ry Harris-Foulkes estimate = -735.24059614 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -408.05028756 Ry hartree contribution = 246.62561737 Ry xc contribution = -141.10129152 Ry ewald contribution = -432.71463443 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2NaRhF6.save init_run : 2.66s CPU 2.83s WALL ( 1 calls) electrons : 68.69s CPU 69.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.28s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 58.88s CPU 59.66s WALL ( 8 calls) sum_band : 8.83s CPU 8.90s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.06s WALL ( 9 calls) newd : 0.92s CPU 0.97s WALL ( 9 calls) mix_rho : 0.06s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 323 calls) cegterg : 57.00s CPU 57.57s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.68s WALL ( 152 calls) addusdens : 0.79s CPU 0.80s WALL ( 8 calls) Called by *egterg: h_psi : 35.89s CPU 36.27s WALL ( 769 calls) s_psi : 2.29s CPU 2.37s WALL ( 769 calls) g_psi : 0.12s CPU 0.09s WALL ( 598 calls) cdiaghg : 12.94s CPU 13.07s WALL ( 750 calls) cegterg:over : 2.51s CPU 2.51s WALL ( 598 calls) cegterg:upda : 2.24s CPU 2.27s WALL ( 598 calls) cegterg:last : 0.74s CPU 0.78s WALL ( 152 calls) cdiaghg:chol : 0.75s CPU 0.79s WALL ( 750 calls) cdiaghg:inve : 0.63s CPU 0.59s WALL ( 750 calls) cdiaghg:para : 1.06s CPU 1.06s WALL ( 1500 calls) Called by h_psi: h_psi:vloc : 31.18s CPU 31.51s WALL ( 769 calls) h_psi:vnl : 4.59s CPU 4.63s WALL ( 769 calls) add_vuspsi : 2.35s CPU 2.31s WALL ( 769 calls) General routines calbec : 3.04s CPU 3.16s WALL ( 921 calls) fft : 0.13s CPU 0.12s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 34.86s CPU 35.24s WALL ( 201056 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 11.56s CPU 11.58s WALL ( 201387 calls) PWSCF : 1m16.59s CPU 1m20.42s WALL This run was terminated on: 18: 3:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=