Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:28 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 102 89 24 4074 3334 484 Max 103 90 26 4077 3362 486 Sum 3679 3217 889 146687 120525 17453 bravais-lattice index = 14 lattice parameter (alat) = 12.0916 a.u. unit-cell volume = 1250.0814 (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 = 80.0000 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)= 12.091618 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 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 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Rh 17.00 102.90550 Rh( 1.00) Cs 9.00 132.90550 Cs( 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: 146687 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 120525 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 858, 104) NL pseudopotentials 1.81 Mb ( 429, 276) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 4075) G-vector shells 0.01 Mb ( 806) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.45 Mb ( 858, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.88 Mb ( 276, 2, 104) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 85.90430, renormalised to 86.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 141.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 21.3 secs total energy = -656.60005390 Ry Harris-Foulkes estimate = -657.55035547 Ry estimated scf accuracy < 1.26965536 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.7 secs total energy = -656.56854036 Ry Harris-Foulkes estimate = -657.74258042 Ry estimated scf accuracy < 2.72416094 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.1 total cpu time spent up to now is 47.9 secs total energy = -657.15304720 Ry Harris-Foulkes estimate = -657.23765225 Ry estimated scf accuracy < 0.20538849 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 3.4 total cpu time spent up to now is 59.1 secs total energy = -657.18982768 Ry Harris-Foulkes estimate = -657.19220086 Ry estimated scf accuracy < 0.00802120 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-06, avg # of iterations = 8.2 total cpu time spent up to now is 76.1 secs total energy = -657.19139543 Ry Harris-Foulkes estimate = -657.19135440 Ry estimated scf accuracy < 0.00016565 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 3.2 total cpu time spent up to now is 89.4 secs total energy = -657.19144614 Ry Harris-Foulkes estimate = -657.19144910 Ry estimated scf accuracy < 0.00000938 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.2 total cpu time spent up to now is 102.2 secs total energy = -657.19144967 Ry Harris-Foulkes estimate = -657.19144965 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 3.7 total cpu time spent up to now is 116.1 secs total energy = -657.19144989 Ry Harris-Foulkes estimate = -657.19144988 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 4.0 total cpu time spent up to now is 131.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15089 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5158 -22.5158 -16.7135 -16.7135 -16.4193 -16.4193 -16.4193 -16.4193 -16.3577 -16.3577 -16.3278 -16.3278 -16.3278 -16.3278 -12.9252 -12.9252 -12.9016 -12.9016 -6.2525 -6.2525 -5.9932 -5.9932 -5.9932 -5.9932 -2.2003 -2.2003 -1.7560 -1.7560 -1.1239 -1.1239 -1.1239 -1.1239 -0.4461 -0.4461 -0.4461 -0.4461 0.0731 0.0731 0.0731 0.0731 0.3404 0.3404 1.5225 1.5225 1.6736 1.6736 1.8436 1.8436 1.8436 1.8436 1.8462 1.8462 1.8462 1.8462 2.4860 2.4860 2.4860 2.4860 2.5141 2.5141 2.6631 2.6631 2.8495 2.8495 2.8495 2.8495 2.9413 2.9413 2.9723 2.9723 2.9723 2.9723 5.8235 5.8235 5.8235 5.8235 6.0295 6.0295 8.2554 8.2554 8.2554 8.2554 10.4207 10.4207 11.3553 11.3553 11.3553 11.3553 12.1230 12.1230 12.1230 12.1230 12.1412 12.1412 13.4413 13.4428 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 ( 15088 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5156 -22.5156 -16.7117 -16.7117 -16.4277 -16.4277 -16.4274 -16.4274 -16.3518 -16.3518 -16.3237 -16.3237 -16.3199 -16.3199 -12.9298 -12.9298 -12.9114 -12.9114 -6.2554 -6.2554 -5.9974 -5.9974 -5.9973 -5.9973 -2.1133 -2.1133 -1.7573 -1.7573 -1.0313 -1.0313 -0.9504 -0.9504 -0.4646 -0.4646 -0.4080 -0.4080 0.1307 0.1307 0.1347 0.1347 0.4352 0.4352 1.4264 1.4264 1.5854 1.5854 1.6412 1.6412 1.7141 1.7141 1.7333 1.7333 1.7726 1.7726 2.4787 2.4787 2.4857 2.4857 2.5223 2.5223 2.5912 2.5912 2.7201 2.7201 2.8067 2.8067 2.9193 2.9193 2.9478 2.9478 2.9685 2.9685 5.8217 5.8217 5.8323 5.8323 6.0410 6.0410 8.3003 8.3003 8.3010 8.3010 10.8672 10.8672 11.6351 11.6351 11.6413 11.6413 12.1795 12.1795 12.3467 12.3467 12.3634 12.3634 13.4145 13.4153 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 ( 15115 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.7086 -16.7086 -16.4386 -16.4386 -16.4383 -16.4383 -16.3452 -16.3452 -16.3170 -16.3170 -16.3091 -16.3091 -12.9357 -12.9357 -12.9288 -12.9288 -6.2601 -6.2601 -6.0041 -6.0041 -6.0040 -6.0040 -1.9323 -1.9323 -1.7961 -1.7961 -0.8131 -0.8131 -0.5551 -0.5551 -0.5533 -0.5533 -0.3513 -0.3513 0.2340 0.2340 0.2394 0.2394 0.6206 0.6206 1.0994 1.0994 1.3457 1.3457 1.4411 1.4411 1.5392 1.5392 1.5554 1.5554 1.6095 1.6095 2.3477 2.3477 2.4373 2.4373 2.4400 2.4400 2.5647 2.5647 2.6692 2.6692 2.7990 2.7990 2.8740 2.8740 2.9009 2.9009 2.9341 2.9341 5.8220 5.8220 5.8456 5.8456 6.0597 6.0597 8.3699 8.3699 8.3716 8.3716 11.8251 11.8251 12.3395 12.3395 12.3834 12.3834 12.3969 12.3969 12.7778 12.7778 12.8110 12.8110 13.1980 13.1983 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 ( 15088 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5156 -22.5156 -16.7117 -16.7117 -16.4277 -16.4277 -16.4274 -16.4274 -16.3518 -16.3518 -16.3237 -16.3237 -16.3199 -16.3199 -12.9298 -12.9298 -12.9114 -12.9114 -6.2554 -6.2554 -5.9974 -5.9974 -5.9973 -5.9973 -2.1133 -2.1133 -1.7573 -1.7573 -1.0313 -1.0313 -0.9504 -0.9504 -0.4646 -0.4646 -0.4080 -0.4080 0.1307 0.1307 0.1347 0.1347 0.4352 0.4352 1.4264 1.4264 1.5854 1.5854 1.6412 1.6412 1.7141 1.7141 1.7333 1.7333 1.7726 1.7726 2.4787 2.4787 2.4857 2.4857 2.5223 2.5223 2.5912 2.5912 2.7201 2.7201 2.8067 2.8067 2.9193 2.9193 2.9478 2.9478 2.9685 2.9685 5.8217 5.8217 5.8323 5.8323 6.0410 6.0410 8.3003 8.3003 8.3010 8.3010 10.8672 10.8672 11.6351 11.6351 11.6413 11.6413 12.1795 12.1795 12.3467 12.3467 12.3634 12.3634 13.4146 13.4168 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 ( 15076 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5155 -22.5155 -16.7082 -16.7082 -16.4325 -16.4325 -16.4187 -16.4187 -16.3553 -16.3553 -16.3293 -16.3293 -16.3175 -16.3175 -12.9315 -12.9315 -12.9145 -12.9145 -6.2542 -6.2542 -5.9995 -5.9995 -5.9930 -5.9930 -2.0878 -2.0878 -1.7545 -1.7545 -0.9964 -0.9964 -0.8981 -0.8981 -0.4598 -0.4598 -0.4038 -0.4038 0.0729 0.0729 0.1570 0.1570 0.4798 0.4798 1.4087 1.4087 1.5319 1.5319 1.6253 1.6253 1.6294 1.6294 1.7216 1.7216 1.7995 1.7995 2.4484 2.4484 2.4925 2.4925 2.5144 2.5144 2.5691 2.5691 2.7497 2.7497 2.7760 2.7760 2.9001 2.9001 2.9432 2.9432 2.9620 2.9620 5.8047 5.8047 5.8449 5.8449 6.0459 6.0459 8.2668 8.2668 8.3088 8.3088 10.9617 10.9617 11.5762 11.5762 11.9099 11.9099 12.1031 12.1031 12.4602 12.4602 12.4775 12.4775 13.2587 13.2587 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 ( 15141 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5153 -22.5153 -16.7005 -16.7005 -16.4355 -16.4355 -16.4269 -16.4269 -16.3520 -16.3520 -16.3247 -16.3247 -16.3181 -16.3181 -12.9375 -12.9375 -12.9288 -12.9288 -6.2547 -6.2547 -5.9994 -5.9994 -5.9970 -5.9970 -1.9498 -1.9498 -1.7671 -1.7671 -0.8225 -0.8225 -0.5779 -0.5779 -0.4952 -0.4952 -0.3573 -0.3573 0.1312 0.1312 0.1900 0.1900 0.5533 0.5533 1.1768 1.1768 1.3812 1.3812 1.4567 1.4567 1.4779 1.4779 1.6120 1.6120 1.6705 1.6705 2.3912 2.3912 2.4169 2.4169 2.5207 2.5207 2.5362 2.5362 2.6681 2.6681 2.7504 2.7504 2.8540 2.8540 2.9052 2.9052 2.9430 2.9430 5.8004 5.8004 5.8533 5.8533 6.0606 6.0606 8.2990 8.2990 8.3135 8.3135 11.6498 11.6498 11.9900 11.9900 12.2018 12.2018 12.6636 12.6636 12.7622 12.7622 12.8586 12.8587 12.9931 12.9931 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 ( 15079 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.6993 -16.6993 -16.4383 -16.4383 -16.4313 -16.4313 -16.3510 -16.3510 -16.3234 -16.3234 -16.3125 -16.3125 -12.9380 -12.9380 -12.9360 -12.9360 -6.2563 -6.2563 -6.0039 -6.0039 -5.9968 -5.9968 -1.8564 -1.8564 -1.8093 -1.8093 -0.6932 -0.6932 -0.5665 -0.5665 -0.4133 -0.4133 -0.3323 -0.3323 0.1503 0.1503 0.2393 0.2393 0.6066 0.6066 1.0260 1.0260 1.2925 1.2925 1.3670 1.3670 1.4347 1.4347 1.5290 1.5290 1.6293 1.6293 2.4000 2.4000 2.4496 2.4496 2.4721 2.4721 2.5411 2.5411 2.6007 2.6007 2.7098 2.7098 2.8490 2.8490 2.8915 2.8915 2.9385 2.9385 5.8194 5.8194 5.8431 5.8431 6.0631 6.0631 8.2842 8.2842 8.3746 8.3746 12.0937 12.0937 12.4052 12.4052 12.4764 12.4764 12.6732 12.6732 12.8698 12.8698 13.0993 13.0994 13.2207 13.2208 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 ( 15091 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5154 -22.5154 -16.7065 -16.7065 -16.4385 -16.4385 -16.4253 -16.4253 -16.3523 -16.3523 -16.3241 -16.3241 -16.3119 -16.3119 -12.9351 -12.9351 -12.9235 -12.9235 -6.2568 -6.2568 -6.0041 -6.0041 -5.9955 -5.9955 -1.9998 -1.9998 -1.7645 -1.7645 -0.8901 -0.8901 -0.7088 -0.7088 -0.4800 -0.4800 -0.3756 -0.3756 0.1073 0.1073 0.2408 0.2408 0.5601 0.5601 1.2830 1.2830 1.4034 1.4034 1.4532 1.4532 1.5698 1.5698 1.5900 1.5900 1.7304 1.7304 2.4055 2.4055 2.5001 2.5001 2.5254 2.5254 2.5455 2.5455 2.6518 2.6518 2.7242 2.7242 2.8914 2.8914 2.9198 2.9198 2.9508 2.9508 5.8197 5.8197 5.8395 5.8395 6.0534 6.0534 8.2842 8.2842 8.3679 8.3679 11.4084 11.4084 11.9599 11.9599 12.2413 12.2413 12.2643 12.2643 12.6789 12.6789 12.7317 12.7317 13.1843 13.1844 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 ( 15115 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.7086 -16.7086 -16.4386 -16.4386 -16.4383 -16.4383 -16.3452 -16.3452 -16.3170 -16.3170 -16.3091 -16.3091 -12.9357 -12.9357 -12.9288 -12.9288 -6.2601 -6.2601 -6.0041 -6.0041 -6.0040 -6.0040 -1.9323 -1.9323 -1.7961 -1.7961 -0.8131 -0.8131 -0.5551 -0.5551 -0.5533 -0.5533 -0.3513 -0.3513 0.2340 0.2340 0.2394 0.2394 0.6206 0.6206 1.0994 1.0994 1.3457 1.3457 1.4411 1.4411 1.5392 1.5392 1.5554 1.5554 1.6095 1.6095 2.3477 2.3477 2.4373 2.4373 2.4400 2.4400 2.5647 2.5647 2.6692 2.6692 2.7990 2.7990 2.8740 2.8740 2.9009 2.9009 2.9341 2.9341 5.8220 5.8220 5.8456 5.8456 6.0597 6.0597 8.3699 8.3699 8.3716 8.3716 11.8251 11.8251 12.3395 12.3395 12.3834 12.3834 12.3969 12.3969 12.7777 12.7778 12.8110 12.8110 13.1980 13.1982 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 ( 15141 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5153 -22.5153 -16.7005 -16.7005 -16.4355 -16.4355 -16.4269 -16.4269 -16.3520 -16.3520 -16.3247 -16.3247 -16.3181 -16.3181 -12.9375 -12.9375 -12.9288 -12.9288 -6.2547 -6.2547 -5.9994 -5.9994 -5.9970 -5.9970 -1.9498 -1.9498 -1.7671 -1.7671 -0.8225 -0.8225 -0.5779 -0.5779 -0.4952 -0.4952 -0.3573 -0.3573 0.1312 0.1312 0.1900 0.1900 0.5533 0.5533 1.1768 1.1768 1.3812 1.3812 1.4567 1.4567 1.4779 1.4779 1.6120 1.6120 1.6705 1.6705 2.3912 2.3912 2.4169 2.4169 2.5207 2.5207 2.5362 2.5362 2.6681 2.6681 2.7504 2.7504 2.8540 2.8540 2.9052 2.9052 2.9430 2.9430 5.8004 5.8004 5.8533 5.8533 6.0606 6.0606 8.2990 8.2990 8.3135 8.3135 11.6498 11.6498 11.9900 11.9900 12.2018 12.2018 12.6636 12.6636 12.7621 12.7622 12.8587 12.8587 12.9931 12.9931 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 ( 15140 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5153 -22.5153 -16.6853 -16.6853 -16.4265 -16.4265 -16.4176 -16.4176 -16.3623 -16.3623 -16.3340 -16.3340 -16.3317 -16.3317 -12.9417 -12.9417 -12.9353 -12.9353 -6.2475 -6.2475 -5.9924 -5.9924 -5.9894 -5.9894 -1.8982 -1.8982 -1.7549 -1.7549 -0.7469 -0.7469 -0.4952 -0.4952 -0.3768 -0.3768 -0.3269 -0.3269 0.0724 0.0724 0.1276 0.1276 0.4720 0.4720 1.0294 1.0294 1.2799 1.2799 1.3597 1.3597 1.5756 1.5756 1.6419 1.6419 1.6551 1.6551 2.3796 2.3796 2.3804 2.3804 2.4717 2.4717 2.5008 2.5008 2.7501 2.7501 2.7845 2.7845 2.8093 2.8093 2.8457 2.8457 2.9546 2.9546 5.7633 5.7633 5.8702 5.8702 6.0720 6.0720 8.1697 8.1697 8.2830 8.2830 11.8061 11.8061 11.9780 11.9780 12.0668 12.0668 12.4942 12.4942 13.1065 13.1065 13.1166 13.1166 13.3663 13.3663 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 ( 15110 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.6844 -16.6844 -16.4266 -16.4266 -16.4228 -16.4228 -16.3633 -16.3633 -16.3347 -16.3347 -16.3246 -16.3246 -12.9422 -12.9422 -12.9395 -12.9395 -6.2486 -6.2486 -5.9967 -5.9967 -5.9877 -5.9877 -1.8464 -1.8464 -1.7718 -1.7718 -0.6598 -0.6598 -0.5201 -0.5201 -0.3550 -0.3550 -0.2351 -0.2351 0.0983 0.0983 0.1331 0.1331 0.4936 0.4936 0.9600 0.9600 1.1755 1.1755 1.3297 1.3297 1.5243 1.5243 1.5794 1.5794 1.6497 1.6497 2.4064 2.4064 2.4222 2.4222 2.4652 2.4652 2.4935 2.4935 2.6717 2.6717 2.7535 2.7535 2.7919 2.7919 2.8461 2.8461 2.9545 2.9545 5.7800 5.7800 5.8619 5.8619 6.0707 6.0707 8.1618 8.1618 8.3205 8.3205 12.2012 12.2012 12.2054 12.2054 12.2392 12.2392 12.3093 12.3093 13.1250 13.1250 13.2391 13.2391 13.2966 13.2967 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 ( 15079 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.6993 -16.6993 -16.4383 -16.4383 -16.4313 -16.4313 -16.3510 -16.3510 -16.3234 -16.3234 -16.3125 -16.3125 -12.9380 -12.9380 -12.9360 -12.9360 -6.2563 -6.2563 -6.0039 -6.0039 -5.9968 -5.9968 -1.8564 -1.8564 -1.8093 -1.8093 -0.6932 -0.6932 -0.5665 -0.5665 -0.4133 -0.4133 -0.3323 -0.3323 0.1503 0.1503 0.2393 0.2393 0.6066 0.6066 1.0260 1.0260 1.2925 1.2925 1.3670 1.3670 1.4347 1.4347 1.5290 1.5290 1.6293 1.6293 2.4000 2.4000 2.4496 2.4496 2.4721 2.4721 2.5411 2.5411 2.6007 2.6007 2.7098 2.7098 2.8490 2.8490 2.8915 2.8915 2.9385 2.9385 5.8194 5.8194 5.8431 5.8431 6.0631 6.0631 8.2842 8.2842 8.3746 8.3746 12.0937 12.0937 12.4052 12.4052 12.4764 12.4764 12.6732 12.6732 12.8698 12.8698 13.0993 13.0993 13.2207 13.2208 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 ( 15141 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5153 -22.5153 -16.7005 -16.7005 -16.4355 -16.4355 -16.4269 -16.4269 -16.3520 -16.3520 -16.3247 -16.3247 -16.3181 -16.3181 -12.9375 -12.9375 -12.9288 -12.9288 -6.2547 -6.2547 -5.9994 -5.9994 -5.9970 -5.9970 -1.9498 -1.9498 -1.7671 -1.7671 -0.8225 -0.8225 -0.5779 -0.5779 -0.4952 -0.4952 -0.3573 -0.3573 0.1312 0.1312 0.1900 0.1900 0.5533 0.5533 1.1768 1.1768 1.3812 1.3812 1.4567 1.4567 1.4779 1.4779 1.6120 1.6120 1.6705 1.6705 2.3912 2.3912 2.4169 2.4169 2.5207 2.5207 2.5362 2.5362 2.6681 2.6681 2.7504 2.7504 2.8540 2.8540 2.9052 2.9052 2.9430 2.9430 5.8004 5.8004 5.8533 5.8533 6.0606 6.0606 8.2990 8.2990 8.3135 8.3135 11.6498 11.6498 11.9900 11.9900 12.2018 12.2018 12.6636 12.6636 12.7622 12.7622 12.8587 12.8587 12.9931 12.9931 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 ( 15091 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5154 -22.5154 -16.7065 -16.7065 -16.4385 -16.4385 -16.4253 -16.4253 -16.3523 -16.3523 -16.3241 -16.3241 -16.3119 -16.3119 -12.9351 -12.9351 -12.9235 -12.9235 -6.2568 -6.2568 -6.0041 -6.0041 -5.9955 -5.9955 -1.9998 -1.9998 -1.7645 -1.7645 -0.8901 -0.8901 -0.7088 -0.7088 -0.4800 -0.4800 -0.3756 -0.3756 0.1073 0.1073 0.2408 0.2408 0.5601 0.5601 1.2830 1.2830 1.4034 1.4034 1.4532 1.4532 1.5698 1.5698 1.5900 1.5900 1.7304 1.7304 2.4055 2.4055 2.5001 2.5001 2.5254 2.5254 2.5455 2.5455 2.6518 2.6518 2.7242 2.7242 2.8914 2.8914 2.9198 2.9198 2.9508 2.9508 5.8197 5.8197 5.8395 5.8395 6.0534 6.0534 8.2842 8.2842 8.3679 8.3679 11.4084 11.4084 11.9599 11.9599 12.2413 12.2413 12.2643 12.2643 12.6789 12.6789 12.7317 12.7317 13.1843 13.1843 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 ( 15094 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.6903 -16.6903 -16.4334 -16.4334 -16.4232 -16.4232 -16.3589 -16.3589 -16.3339 -16.3339 -16.3165 -16.3165 -12.9408 -12.9408 -12.9379 -12.9379 -6.2516 -6.2516 -6.0005 -6.0005 -5.9900 -5.9900 -1.8555 -1.8555 -1.7793 -1.7793 -0.6742 -0.6742 -0.5219 -0.5219 -0.3852 -0.3852 -0.2930 -0.2930 0.0891 0.0891 0.1903 0.1903 0.5501 0.5501 1.0486 1.0486 1.1803 1.1803 1.3518 1.3518 1.4318 1.4318 1.5899 1.5899 1.6496 1.6496 2.3951 2.3951 2.4435 2.4435 2.4712 2.4712 2.5703 2.5703 2.6427 2.6427 2.6656 2.6656 2.8004 2.8004 2.9029 2.9029 2.9307 2.9307 5.8018 5.8018 5.8493 5.8493 6.0663 6.0663 8.2013 8.2013 8.3482 8.3482 12.0259 12.0259 12.3799 12.3799 12.4016 12.4016 12.4853 12.4853 12.9655 12.9655 13.1404 13.1404 13.3173 13.3173 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 ( 15079 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.6993 -16.6993 -16.4383 -16.4383 -16.4313 -16.4313 -16.3510 -16.3510 -16.3234 -16.3234 -16.3125 -16.3125 -12.9380 -12.9380 -12.9360 -12.9360 -6.2563 -6.2563 -6.0039 -6.0039 -5.9968 -5.9968 -1.8564 -1.8564 -1.8093 -1.8093 -0.6932 -0.6932 -0.5665 -0.5665 -0.4133 -0.4133 -0.3323 -0.3323 0.1503 0.1503 0.2393 0.2393 0.6066 0.6066 1.0260 1.0260 1.2925 1.2925 1.3670 1.3670 1.4347 1.4347 1.5290 1.5290 1.6293 1.6293 2.4000 2.4000 2.4496 2.4496 2.4721 2.4721 2.5411 2.5411 2.6007 2.6007 2.7098 2.7098 2.8490 2.8490 2.8915 2.8915 2.9385 2.9385 5.8194 5.8194 5.8431 5.8431 6.0631 6.0631 8.2842 8.2842 8.3746 8.3746 12.0937 12.0937 12.4052 12.4052 12.4764 12.4764 12.6732 12.6732 12.8698 12.8698 13.0993 13.0993 13.2207 13.2208 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 ( 15094 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.6903 -16.6903 -16.4334 -16.4334 -16.4232 -16.4232 -16.3589 -16.3589 -16.3339 -16.3339 -16.3165 -16.3165 -12.9408 -12.9408 -12.9379 -12.9379 -6.2516 -6.2516 -6.0005 -6.0005 -5.9900 -5.9900 -1.8555 -1.8555 -1.7793 -1.7793 -0.6742 -0.6742 -0.5219 -0.5219 -0.3852 -0.3852 -0.2930 -0.2930 0.0891 0.0891 0.1903 0.1903 0.5501 0.5501 1.0486 1.0486 1.1803 1.1803 1.3518 1.3518 1.4318 1.4318 1.5899 1.5899 1.6496 1.6496 2.3951 2.3951 2.4435 2.4435 2.4712 2.4712 2.5703 2.5703 2.6427 2.6427 2.6656 2.6656 2.8004 2.8004 2.9029 2.9029 2.9307 2.9307 5.8018 5.8018 5.8493 5.8493 6.0663 6.0663 8.2013 8.2013 8.3482 8.3482 12.0259 12.0259 12.3799 12.3799 12.4016 12.4016 12.4853 12.4853 12.9655 12.9655 13.1404 13.1405 13.3174 13.3176 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 ( 15110 PWs) bands (ev): -72.3649 -72.3649 -42.9536 -42.9536 -39.0508 -39.0508 -39.0508 -39.0508 -22.5152 -22.5152 -16.6844 -16.6844 -16.4266 -16.4266 -16.4228 -16.4228 -16.3633 -16.3633 -16.3347 -16.3347 -16.3246 -16.3246 -12.9422 -12.9422 -12.9395 -12.9395 -6.2486 -6.2486 -5.9967 -5.9967 -5.9877 -5.9877 -1.8464 -1.8464 -1.7718 -1.7718 -0.6598 -0.6598 -0.5201 -0.5201 -0.3550 -0.3550 -0.2351 -0.2351 0.0983 0.0983 0.1331 0.1331 0.4936 0.4936 0.9600 0.9600 1.1755 1.1755 1.3297 1.3297 1.5243 1.5243 1.5794 1.5794 1.6497 1.6497 2.4064 2.4064 2.4222 2.4222 2.4652 2.4652 2.4935 2.4935 2.6717 2.6717 2.7535 2.7535 2.7919 2.7919 2.8461 2.8461 2.9545 2.9545 5.7800 5.7800 5.8619 5.8619 6.0707 6.0707 8.1618 8.1618 8.3205 8.3205 12.2012 12.2012 12.2054 12.2054 12.2392 12.2392 12.3093 12.3093 13.1250 13.1250 13.2391 13.2391 13.2966 13.2967 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 6.7620 ev ! total energy = -657.19144989 Ry Harris-Foulkes estimate = -657.19144989 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -399.84306032 Ry hartree contribution = 243.15022495 Ry xc contribution = -111.40532441 Ry ewald contribution = -389.09329012 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2KRhF6.save init_run : 3.83s CPU 4.15s WALL ( 1 calls) electrons : 121.31s CPU 125.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.03s CPU 3.13s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 105.00s CPU 107.44s WALL ( 9 calls) sum_band : 13.55s CPU 14.20s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 2.76s CPU 3.49s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.49s WALL ( 361 calls) cegterg : 97.19s CPU 99.20s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.61s WALL ( 171 calls) addusdens : 0.68s CPU 1.25s WALL ( 9 calls) Called by *egterg: h_psi : 64.30s CPU 64.73s WALL ( 937 calls) s_psi : 3.98s CPU 4.00s WALL ( 937 calls) g_psi : 0.16s CPU 0.17s WALL ( 747 calls) cdiaghg : 17.36s CPU 17.63s WALL ( 918 calls) cegterg:over : 5.10s CPU 5.05s WALL ( 747 calls) cegterg:upda : 4.92s CPU 4.90s WALL ( 747 calls) cegterg:last : 1.46s CPU 1.44s WALL ( 171 calls) cdiaghg:chol : 1.00s CPU 1.06s WALL ( 918 calls) cdiaghg:inve : 0.75s CPU 0.80s WALL ( 918 calls) cdiaghg:para : 1.54s CPU 1.45s WALL ( 1836 calls) Called by h_psi: h_psi:vloc : 52.74s CPU 53.21s WALL ( 937 calls) h_psi:vnl : 11.22s CPU 11.21s WALL ( 937 calls) add_vuspsi : 6.06s CPU 6.08s WALL ( 937 calls) General routines calbec : 6.86s CPU 6.84s WALL ( 1108 calls) fft : 0.25s CPU 0.26s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 57.80s CPU 58.33s WALL ( 239268 calls) interpolate : 0.08s CPU 0.10s WALL ( 76 calls) Parallel routines fft_scatter : 18.22s CPU 18.63s WALL ( 239638 calls) PWSCF : 2m11.56s CPU 2m17.68s WALL This run was terminated on: 17:38:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=