Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:12 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 band group 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 48 29 8 1328 616 100 Max 49 30 9 1332 629 105 Sum 1735 1045 313 47855 22419 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.3355 a.u. unit-cell volume = 409.5177 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 55.0000 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)= 8.335453 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rh 17.00 102.90550 Rh( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 47855 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 160, 42) NL pseudopotentials 0.12 Mb ( 80, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1329) G-vector shells 0.00 Mb ( 371) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 160, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 33.99711, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.0 secs total energy = -371.06712581 Ry Harris-Foulkes estimate = -371.69447493 Ry estimated scf accuracy < 0.75234787 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 4.8 total cpu time spent up to now is 18.9 secs total energy = -369.89436923 Ry Harris-Foulkes estimate = -373.35311189 Ry estimated scf accuracy < 16.12187289 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.4 total cpu time spent up to now is 26.0 secs total energy = -371.57248247 Ry Harris-Foulkes estimate = -371.59430121 Ry estimated scf accuracy < 0.09055489 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 1.8 total cpu time spent up to now is 30.6 secs total energy = -371.56617274 Ry Harris-Foulkes estimate = -371.57774885 Ry estimated scf accuracy < 0.03447823 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.9 total cpu time spent up to now is 36.2 secs total energy = -371.57263858 Ry Harris-Foulkes estimate = -371.57344395 Ry estimated scf accuracy < 0.00244462 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-06, avg # of iterations = 2.5 total cpu time spent up to now is 41.5 secs total energy = -371.57299265 Ry Harris-Foulkes estimate = -371.57300813 Ry estimated scf accuracy < 0.00002420 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-08, avg # of iterations = 4.4 total cpu time spent up to now is 49.4 secs total energy = -371.57301544 Ry Harris-Foulkes estimate = -371.57302565 Ry estimated scf accuracy < 0.00003085 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 54.4 secs total energy = -371.57301840 Ry Harris-Foulkes estimate = -371.57301870 Ry estimated scf accuracy < 0.00000105 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 60.2 secs total energy = -371.57301847 Ry Harris-Foulkes estimate = -371.57301856 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 66.2 secs total energy = -371.57301852 Ry Harris-Foulkes estimate = -371.57301855 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -64.2294 -64.2294 -47.7734 -47.7734 -34.8494 -34.8494 -30.9558 -30.9558 -30.9558 -30.9558 -22.1879 -22.1879 -14.5511 -14.5511 -14.5511 -14.5511 2.5823 2.5823 10.4388 10.4388 10.6915 10.6915 10.6915 10.6915 10.8699 10.8699 10.8699 10.8699 11.7464 11.7464 12.0035 12.0035 12.0035 12.0035 15.0961 15.0961 16.8752 16.8752 16.8752 16.8752 19.1620 19.1620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2803 PWs) bands (ev): -64.2295 -64.2295 -47.7734 -47.7734 -34.8494 -34.8494 -30.9560 -30.9560 -30.9560 -30.9560 -22.1890 -22.1890 -14.5599 -14.5599 -14.5523 -14.5521 2.7957 2.7957 10.0284 10.0284 10.2033 10.2356 10.2912 10.2912 11.3080 11.3761 11.3761 11.4725 11.5082 11.5082 11.9520 11.9520 12.1128 12.2439 16.0007 16.0007 16.4958 16.5087 16.5087 16.5939 19.1862 19.1862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2827 PWs) bands (ev): -64.2295 -64.2295 -47.7733 -47.7733 -34.8492 -34.8492 -30.9564 -30.9564 -30.9562 -30.9562 -22.1913 -22.1913 -14.5792 -14.5792 -14.5545 -14.5543 3.3356 3.3356 9.2033 9.2033 9.7666 9.7666 9.8971 9.9178 11.2963 11.2963 11.4124 11.5170 11.5170 11.5302 12.8000 12.8000 12.9597 13.0680 15.9279 15.9279 16.0010 16.0889 16.9473 16.9473 17.3050 17.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2824 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7732 -34.8491 -34.8491 -30.9567 -30.9567 -30.9564 -30.9564 -22.1930 -22.1930 -14.5944 -14.5944 -14.5562 -14.5561 3.8630 3.8630 8.3900 8.3900 9.6235 9.6235 9.7905 9.7988 11.3464 11.3570 11.3570 11.3865 11.5682 11.5682 13.8203 13.8203 13.8999 13.9486 15.3056 15.3056 15.5399 15.5399 15.7878 15.8226 17.4930 17.4931 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2803 PWs) bands (ev): -64.2295 -64.2295 -47.7734 -47.7734 -34.8494 -34.8494 -30.9560 -30.9560 -30.9560 -30.9560 -22.1890 -22.1890 -14.5599 -14.5599 -14.5523 -14.5521 2.7957 2.7957 10.0284 10.0284 10.2033 10.2356 10.2912 10.2912 11.3080 11.3761 11.3761 11.4725 11.5082 11.5082 11.9520 11.9520 12.1128 12.2439 16.0007 16.0007 16.4958 16.5087 16.5087 16.5939 19.1862 19.1862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2794 PWs) bands (ev): -64.2295 -64.2295 -47.7734 -47.7734 -34.8493 -34.8493 -30.9564 -30.9564 -30.9556 -30.9556 -22.1893 -22.1893 -14.5610 -14.5610 -14.5543 -14.5543 2.8644 2.8644 9.4419 9.4419 10.7292 10.7292 10.8731 10.8731 10.9808 10.9808 11.4499 11.4499 11.6306 11.6306 11.7482 11.7482 11.9267 11.9267 15.8452 15.8452 16.6177 16.6177 16.6935 16.6935 19.1982 19.1982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2819 PWs) bands (ev): -64.2295 -64.2295 -47.7733 -47.7733 -34.8495 -34.8490 -30.9573 -30.9569 -30.9559 -30.9552 -22.1913 -22.1911 -14.5767 -14.5745 -14.5573 -14.5572 3.2773 3.2985 8.9272 8.9501 10.2715 10.3409 10.4309 10.4504 11.2340 11.2522 11.4051 11.4642 11.5626 11.6338 12.1167 12.1225 12.5603 12.6887 15.1875 15.2194 16.3196 16.3280 17.5299 17.5714 17.8421 17.9129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2823 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7731 -34.8497 -34.8486 -30.9582 -30.9573 -30.9561 -30.9548 -22.1933 -22.1929 -14.5936 -14.5880 -14.5604 -14.5603 3.7847 3.8471 8.5657 8.5874 9.6595 9.7221 10.0519 10.0539 11.2988 11.3393 11.4151 11.4176 11.5696 11.6454 13.2072 13.2104 13.4724 13.5557 14.5281 14.5914 15.7471 15.8514 16.0234 16.0278 17.7523 17.7531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2831 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8498 -34.8484 -30.9587 -30.9573 -30.9561 -30.9547 -22.1939 -22.1934 -14.5991 -14.5915 -14.5618 -14.5612 3.9627 4.0499 8.4020 8.4857 9.6083 9.6335 9.8049 9.8066 11.3524 11.4029 11.4185 11.4385 11.6191 11.6607 13.3874 13.4057 14.0541 14.0787 14.7323 14.7369 15.1551 15.1873 15.5692 15.5968 17.5045 17.7079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2823 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7732 -34.8497 -34.8486 -30.9582 -30.9569 -30.9559 -30.9550 -22.1927 -22.1923 -14.5894 -14.5827 -14.5600 -14.5590 3.6238 3.6814 8.7835 8.8135 9.5890 9.6213 10.0984 10.1466 11.2638 11.3520 11.4591 11.4782 11.5878 11.6160 12.5257 12.5479 13.6599 13.7475 15.1888 15.2439 15.8182 15.8859 16.0272 16.1729 17.8869 18.0188 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 0.9988 0.5626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2822 PWs) bands (ev): -64.2295 -64.2295 -47.7733 -47.7733 -34.8495 -34.8491 -30.9571 -30.9564 -30.9558 -30.9555 -22.1905 -22.1904 -14.5720 -14.5689 -14.5556 -14.5551 3.1066 3.1263 9.4042 9.4355 9.7256 9.7572 10.7053 10.8022 11.2292 11.2553 11.3587 11.4393 11.5808 11.5935 11.7736 11.8720 12.7334 12.8396 15.8305 15.8943 16.2231 16.3336 17.1535 17.1686 17.9026 18.0670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2827 PWs) bands (ev): -64.2295 -64.2295 -47.7733 -47.7733 -34.8492 -34.8492 -30.9564 -30.9564 -30.9562 -30.9562 -22.1913 -22.1913 -14.5792 -14.5792 -14.5545 -14.5543 3.3356 3.3356 9.2033 9.2033 9.7666 9.7666 9.8971 9.9178 11.2963 11.2963 11.4124 11.5170 11.5170 11.5302 12.8000 12.8000 12.9597 13.0680 15.9279 15.9279 16.0010 16.0889 16.9473 16.9473 17.3050 17.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2819 PWs) bands (ev): -64.2295 -64.2295 -47.7733 -47.7733 -34.8495 -34.8490 -30.9573 -30.9569 -30.9559 -30.9552 -22.1913 -22.1911 -14.5767 -14.5745 -14.5573 -14.5572 3.2773 3.2985 8.9272 8.9501 10.2715 10.3409 10.4309 10.4504 11.2340 11.2522 11.4051 11.4642 11.5626 11.6338 12.1167 12.1225 12.5603 12.6887 15.1875 15.2194 16.3196 16.3280 17.5299 17.5714 17.8421 17.9129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2838 PWs) bands (ev): -64.2295 -64.2295 -47.7732 -47.7732 -34.8492 -34.8492 -30.9578 -30.9578 -30.9553 -30.9553 -22.1923 -22.1923 -14.5825 -14.5825 -14.5614 -14.5614 3.5386 3.5386 8.5481 8.5481 10.8521 10.8521 11.1406 11.1406 11.3298 11.3298 11.3601 11.3601 11.4976 11.4976 11.6360 11.6360 12.3220 12.3220 14.1515 14.1515 16.1708 16.1708 17.6292 17.6292 18.1075 18.1075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2815 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8497 -34.8486 -30.9589 -30.9582 -30.9558 -30.9543 -22.1940 -22.1936 -14.5950 -14.5898 -14.5659 -14.5655 3.8844 3.9488 8.5225 8.5319 10.1698 10.2376 10.6667 10.6883 11.3237 11.4080 11.4862 11.5240 11.5756 11.6630 12.4519 12.4889 12.7330 12.8423 13.4064 13.4347 15.7510 15.8194 16.2491 16.3821 17.2410 17.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2828 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8501 -34.8481 -30.9598 -30.9581 -30.9560 -30.9536 -22.1948 -22.1942 -14.6010 -14.5890 -14.5711 -14.5691 4.0695 4.2010 8.7769 8.8777 9.5194 9.5781 10.1220 10.1442 11.3896 11.4573 11.5380 11.5663 11.6951 11.7731 12.5007 12.5599 13.5140 13.5467 13.7675 13.8732 15.1145 15.1625 15.5316 15.5573 17.3259 17.4032 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 0.2284 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2818 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8501 -34.8481 -30.9596 -30.9576 -30.9559 -30.9539 -22.1942 -22.1936 -14.5981 -14.5839 -14.5705 -14.5665 3.9526 4.0775 8.7218 8.8532 9.6090 9.6833 9.7801 9.8072 11.4549 11.4729 11.5138 11.6229 11.6700 11.7623 12.2794 12.4233 14.2420 14.3439 14.4653 14.4989 14.6709 14.7215 15.5793 15.6190 17.5875 17.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2823 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7732 -34.8497 -34.8486 -30.9582 -30.9569 -30.9559 -30.9550 -22.1927 -22.1923 -14.5894 -14.5827 -14.5600 -14.5590 3.6238 3.6814 8.7835 8.8135 9.5890 9.6213 10.0984 10.1466 11.2638 11.3520 11.4591 11.4782 11.5878 11.6160 12.5257 12.5479 13.6599 13.7475 15.1888 15.2439 15.8182 15.8859 16.0272 16.1729 17.8869 18.0188 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 0.9988 0.5626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2824 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7732 -34.8491 -34.8491 -30.9567 -30.9567 -30.9564 -30.9564 -22.1930 -22.1930 -14.5944 -14.5944 -14.5562 -14.5561 3.8630 3.8630 8.3900 8.3900 9.6235 9.6235 9.7905 9.7988 11.3464 11.3570 11.3570 11.3865 11.5682 11.5682 13.8203 13.8203 13.8999 13.9486 15.3056 15.3056 15.5399 15.5399 15.7878 15.8226 17.4930 17.4930 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 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2823 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7731 -34.8497 -34.8486 -30.9582 -30.9573 -30.9561 -30.9548 -22.1933 -22.1929 -14.5936 -14.5880 -14.5604 -14.5603 3.7847 3.8471 8.5657 8.5874 9.6595 9.7221 10.0519 10.0539 11.2988 11.3393 11.4151 11.4176 11.5696 11.6454 13.2072 13.2104 13.4724 13.5557 14.5281 14.5914 15.7471 15.8514 16.0234 16.0278 17.7524 17.7531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2815 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8497 -34.8486 -30.9589 -30.9582 -30.9558 -30.9543 -22.1940 -22.1936 -14.5950 -14.5898 -14.5659 -14.5655 3.8844 3.9488 8.5225 8.5319 10.1698 10.2376 10.6667 10.6883 11.3237 11.4080 11.4862 11.5240 11.5756 11.6630 12.4519 12.4889 12.7330 12.8423 13.4064 13.4347 15.7510 15.8194 16.2491 16.3821 17.2410 17.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2822 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8491 -34.8491 -30.9589 -30.9589 -30.9550 -30.9550 -22.1947 -22.1947 -14.5993 -14.5993 -14.5669 -14.5669 4.0814 4.0814 8.5782 8.5782 10.4929 10.4929 11.1481 11.1481 11.2210 11.2210 11.6930 11.6930 11.7711 11.7711 12.0715 12.0715 12.1599 12.1599 12.9511 12.9511 15.6893 15.6893 16.4448 16.4448 16.6957 16.6957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2836 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8498 -34.8484 -30.9596 -30.9587 -30.9559 -30.9539 -22.1952 -22.1948 -14.6029 -14.5964 -14.5699 -14.5694 4.1267 4.2176 8.7836 8.8064 10.0375 10.1088 10.6975 10.7403 11.2580 11.4258 11.5147 11.6276 11.7433 11.8194 11.8533 12.0881 12.7199 12.7709 13.2634 13.3272 15.3310 15.4414 15.8100 15.8808 16.6095 16.7464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2828 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8501 -34.8481 -30.9598 -30.9581 -30.9560 -30.9536 -22.1948 -22.1942 -14.6010 -14.5890 -14.5711 -14.5691 4.0695 4.2010 8.7769 8.8777 9.5194 9.5781 10.1220 10.1442 11.3896 11.4573 11.5380 11.5663 11.6951 11.7731 12.5007 12.5599 13.5140 13.5467 13.7675 13.8732 15.1145 15.1625 15.5316 15.5573 17.3259 17.4032 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 0.2284 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2831 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8498 -34.8484 -30.9587 -30.9573 -30.9561 -30.9547 -22.1939 -22.1934 -14.5991 -14.5915 -14.5618 -14.5612 3.9627 4.0499 8.4020 8.4857 9.6083 9.6335 9.8049 9.8066 11.3524 11.4029 11.4185 11.4385 11.6191 11.6607 13.3874 13.4057 14.0541 14.0787 14.7323 14.7369 15.1551 15.1873 15.5692 15.5968 17.5045 17.7079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2819 PWs) bands (ev): -64.2295 -64.2295 -47.7733 -47.7733 -34.8495 -34.8490 -30.9573 -30.9569 -30.9559 -30.9552 -22.1913 -22.1911 -14.5767 -14.5745 -14.5573 -14.5572 3.2773 3.2985 8.9272 8.9501 10.2715 10.3409 10.4309 10.4504 11.2340 11.2522 11.4051 11.4642 11.5626 11.6338 12.1167 12.1225 12.5603 12.6887 15.1875 15.2194 16.3196 16.3280 17.5299 17.5714 17.8421 17.9129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2822 PWs) bands (ev): -64.2295 -64.2295 -47.7733 -47.7733 -34.8495 -34.8491 -30.9571 -30.9564 -30.9558 -30.9555 -22.1905 -22.1904 -14.5720 -14.5689 -14.5556 -14.5551 3.1066 3.1263 9.4042 9.4355 9.7256 9.7572 10.7053 10.8022 11.2292 11.2553 11.3587 11.4393 11.5808 11.5935 11.7736 11.8720 12.7334 12.8396 15.8305 15.8943 16.2231 16.3336 17.1535 17.1686 17.9026 18.0670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2805 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7731 -34.8498 -34.8486 -30.9585 -30.9574 -30.9559 -30.9544 -22.1930 -22.1926 -14.5893 -14.5822 -14.5639 -14.5618 3.6662 3.7301 8.6415 8.6668 9.9557 9.9850 10.3702 10.4495 11.3646 11.4193 11.4715 11.5436 11.6169 11.6676 12.0693 12.0948 13.2785 13.3835 14.3155 14.3882 15.8912 16.0168 16.3668 16.4369 17.7777 18.0662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2814 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8501 -34.8482 -30.9595 -30.9579 -30.9560 -30.9538 -22.1944 -22.1938 -14.5990 -14.5873 -14.5699 -14.5663 3.9944 4.1164 8.6599 8.7569 9.5630 9.6638 9.9468 10.0985 11.3790 11.4265 11.4780 11.6218 11.6345 11.7849 12.7052 12.7688 13.3699 13.3857 14.2954 14.3404 15.0825 15.2847 15.6525 15.7299 17.2797 17.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2823 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7731 -34.8497 -34.8486 -30.9582 -30.9573 -30.9561 -30.9548 -22.1933 -22.1929 -14.5936 -14.5880 -14.5604 -14.5603 3.7847 3.8471 8.5657 8.5874 9.6595 9.7221 10.0519 10.0539 11.2988 11.3393 11.4151 11.4176 11.5696 11.6454 13.2072 13.2104 13.4724 13.5557 14.5281 14.5914 15.7471 15.8514 16.0234 16.0278 17.7524 17.7531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2823 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7732 -34.8497 -34.8486 -30.9582 -30.9569 -30.9559 -30.9550 -22.1927 -22.1923 -14.5894 -14.5827 -14.5600 -14.5590 3.6238 3.6814 8.7835 8.8135 9.5890 9.6213 10.0984 10.1466 11.2638 11.3520 11.4591 11.4782 11.5878 11.6160 12.5257 12.5479 13.6599 13.7475 15.1888 15.2439 15.8182 15.8859 16.0272 16.1729 17.8869 18.0188 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 0.9988 0.5626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2805 PWs) bands (ev): -64.2294 -64.2294 -47.7732 -47.7731 -34.8498 -34.8486 -30.9585 -30.9574 -30.9559 -30.9544 -22.1930 -22.1926 -14.5893 -14.5822 -14.5639 -14.5618 3.6662 3.7301 8.6415 8.6668 9.9557 9.9850 10.3702 10.4495 11.3646 11.4193 11.4715 11.5436 11.6169 11.6676 12.0693 12.0948 13.2785 13.3835 14.3155 14.3882 15.8912 16.0168 16.3668 16.4369 17.7777 18.0662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2815 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8497 -34.8486 -30.9589 -30.9582 -30.9558 -30.9543 -22.1940 -22.1936 -14.5950 -14.5898 -14.5659 -14.5655 3.8844 3.9488 8.5225 8.5319 10.1698 10.2376 10.6667 10.6883 11.3237 11.4080 11.4862 11.5240 11.5756 11.6630 12.4519 12.4889 12.7330 12.8423 13.4064 13.4347 15.7510 15.8194 16.2491 16.3821 17.2410 17.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2832 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8500 -34.8482 -30.9595 -30.9587 -30.9560 -30.9536 -22.1950 -22.1944 -14.6007 -14.5918 -14.5721 -14.5690 4.0754 4.1901 8.7559 8.7942 9.9031 9.9262 10.3919 10.5411 11.3951 11.4352 11.5473 11.6137 11.8183 12.0213 12.1606 12.1766 12.4984 12.5388 13.7261 13.7717 15.1616 15.4042 15.9966 16.0635 16.5900 16.7883 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 0.8608 0.1785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2819 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8502 -34.8480 -30.9599 -30.9586 -30.9561 -30.9532 -22.1952 -22.1945 -14.6013 -14.5863 -14.5776 -14.5711 4.1133 4.2664 9.0722 9.2139 9.3627 9.4409 10.0864 10.2546 11.4008 11.4669 11.5355 11.6723 11.8075 12.0253 12.0976 12.1938 12.7897 12.8177 14.1910 14.2786 14.8677 15.1209 15.6777 15.7923 16.7490 16.9792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2814 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8501 -34.8482 -30.9595 -30.9579 -30.9560 -30.9538 -22.1944 -22.1938 -14.5990 -14.5873 -14.5699 -14.5663 3.9944 4.1164 8.6599 8.7569 9.5630 9.6638 9.9468 10.0985 11.3790 11.4265 11.4780 11.6218 11.6345 11.7849 12.7052 12.7688 13.3699 13.3857 14.2954 14.3404 15.0825 15.2847 15.6525 15.7299 17.2797 17.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2831 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8498 -34.8484 -30.9587 -30.9573 -30.9561 -30.9547 -22.1939 -22.1934 -14.5991 -14.5915 -14.5618 -14.5612 3.9627 4.0499 8.4020 8.4857 9.6083 9.6335 9.8049 9.8066 11.3524 11.4029 11.4185 11.4385 11.6191 11.6607 13.3874 13.4057 14.0541 14.0787 14.7323 14.7369 15.1551 15.1873 15.5692 15.5968 17.5045 17.7079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2814 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8501 -34.8482 -30.9595 -30.9579 -30.9560 -30.9538 -22.1944 -22.1938 -14.5990 -14.5873 -14.5699 -14.5663 3.9944 4.1164 8.6599 8.7569 9.5630 9.6638 9.9468 10.0985 11.3790 11.4265 11.4780 11.6218 11.6345 11.7849 12.7052 12.7688 13.3699 13.3857 14.2954 14.3404 15.0825 15.2847 15.6525 15.7299 17.2797 17.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2832 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8500 -34.8482 -30.9595 -30.9587 -30.9560 -30.9536 -22.1950 -22.1944 -14.6007 -14.5918 -14.5721 -14.5690 4.0754 4.1901 8.7559 8.7942 9.9031 9.9262 10.3919 10.5411 11.3951 11.4352 11.5473 11.6137 11.8183 12.0213 12.1606 12.1766 12.4984 12.5388 13.7261 13.7717 15.1616 15.4042 15.9966 16.0635 16.5900 16.7883 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 0.8608 0.1785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2836 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8498 -34.8484 -30.9596 -30.9587 -30.9559 -30.9539 -22.1952 -22.1948 -14.6029 -14.5964 -14.5699 -14.5694 4.1267 4.2176 8.7836 8.8064 10.0375 10.1088 10.6975 10.7403 11.2580 11.4258 11.5147 11.6276 11.7433 11.8194 11.8533 12.0881 12.7199 12.7709 13.2634 13.3272 15.3310 15.4414 15.8100 15.8808 16.6095 16.7464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2828 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8501 -34.8481 -30.9598 -30.9581 -30.9560 -30.9536 -22.1948 -22.1942 -14.6010 -14.5890 -14.5711 -14.5691 4.0695 4.2010 8.7769 8.8777 9.5194 9.5781 10.1220 10.1442 11.3896 11.4573 11.5380 11.5663 11.6951 11.7731 12.5007 12.5599 13.5140 13.5467 13.7675 13.8732 15.1145 15.1625 15.5316 15.5573 17.3259 17.4032 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 0.2285 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2814 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8501 -34.8482 -30.9595 -30.9579 -30.9560 -30.9538 -22.1944 -22.1938 -14.5990 -14.5873 -14.5699 -14.5663 3.9944 4.1164 8.6599 8.7569 9.5630 9.6638 9.9468 10.0985 11.3790 11.4265 11.4780 11.6218 11.6345 11.7849 12.7052 12.7688 13.3699 13.3857 14.2954 14.3404 15.0825 15.2847 15.6525 15.7299 17.2797 17.5530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2818 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7731 -34.8501 -34.8481 -30.9596 -30.9576 -30.9559 -30.9539 -22.1942 -22.1936 -14.5981 -14.5839 -14.5705 -14.5665 3.9526 4.0775 8.7218 8.8532 9.6090 9.6833 9.7801 9.8072 11.4549 11.4729 11.5138 11.6229 11.6700 11.7623 12.2794 12.4233 14.2420 14.3439 14.4653 14.4989 14.6709 14.7215 15.5793 15.6190 17.5875 17.9114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2819 PWs) bands (ev): -64.2294 -64.2294 -47.7731 -47.7730 -34.8502 -34.8480 -30.9599 -30.9586 -30.9561 -30.9532 -22.1952 -22.1945 -14.6013 -14.5863 -14.5776 -14.5711 4.1133 4.2664 9.0722 9.2139 9.3627 9.4409 10.0864 10.2546 11.4008 11.4669 11.5355 11.6723 11.8075 12.0253 12.0976 12.1938 12.7897 12.8177 14.1910 14.2786 14.8677 15.1209 15.6777 15.7923 16.7490 16.9792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7509 ev ! total energy = -371.57301853 Ry Harris-Foulkes estimate = -371.57301853 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -145.91136239 Ry hartree contribution = 87.97847206 Ry xc contribution = -83.87087725 Ry ewald contribution = -229.76910185 Ry smearing contrib. (-TS) = -0.00014909 Ry convergence has been achieved in 11 iterations Writing output data file HfSbRh.save init_run : 4.22s CPU 2.23s WALL ( 1 calls) electrons : 126.25s CPU 65.79s WALL ( 1 calls) Called by init_run: wfcinit : 3.30s CPU 1.72s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 102.06s CPU 53.20s WALL ( 11 calls) sum_band : 21.38s CPU 11.10s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.11s CPU 0.06s WALL ( 12 calls) newd : 2.69s CPU 1.42s WALL ( 12 calls) mix_rho : 0.09s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.13s WALL ( 1012 calls) cegterg : 99.53s CPU 51.94s WALL ( 484 calls) Called by sum_band: sum_band:bec : 5.00s CPU 2.53s WALL ( 484 calls) addusdens : 1.21s CPU 0.63s WALL ( 11 calls) Called by *egterg: h_psi : 68.20s CPU 35.95s WALL ( 1977 calls) s_psi : 2.76s CPU 1.44s WALL ( 1977 calls) g_psi : 0.08s CPU 0.03s WALL ( 1449 calls) cdiaghg : 25.46s CPU 13.01s WALL ( 1933 calls) cegterg:over : 2.06s CPU 1.05s WALL ( 1449 calls) cegterg:upda : 1.60s CPU 0.83s WALL ( 1449 calls) cegterg:last : 0.56s CPU 0.29s WALL ( 484 calls) cdiaghg:chol : 1.49s CPU 0.71s WALL ( 1933 calls) cdiaghg:inve : 0.59s CPU 0.32s WALL ( 1933 calls) cdiaghg:para : 1.24s CPU 0.70s WALL ( 3866 calls) Called by h_psi: h_psi:vloc : 61.96s CPU 32.69s WALL ( 1977 calls) h_psi:vnl : 6.16s CPU 3.21s WALL ( 1977 calls) add_vuspsi : 3.77s CPU 1.98s WALL ( 1977 calls) General routines calbec : 3.12s CPU 1.61s WALL ( 2461 calls) fft : 0.41s CPU 0.20s WALL ( 356 calls) ffts : 0.07s CPU 0.03s WALL ( 92 calls) fftw : 71.77s CPU 37.95s WALL ( 257640 calls) interpolate : 0.14s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 31.48s CPU 16.59s WALL ( 258088 calls) PWSCF : 2m14.98s CPU 1m13.50s WALL This run was terminated on: 4: 1:25 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=