Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:47 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 153 153 41 7211 7211 1003 Max 154 154 42 7215 7215 1006 Sum 5513 5513 1481 259695 259695 36165 bravais-lattice index = 14 lattice parameter (alat) = 14.7285 a.u. unit-cell volume = 2686.3183 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.728524 celldm(2)= 1.000000 celldm(3)= 0.840775 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.840775 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.189379 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2973447), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5946895), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2973447), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5946895), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2973447), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5946895), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 259695 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.98 Mb ( 1814, 216) NL pseudopotentials 8.41 Mb ( 907, 608) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7215) G-vector shells 0.02 Mb ( 3213) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.92 Mb ( 1814, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 4.01 Mb ( 608, 2, 216) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 179.84511, renormalised to 180.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 4.5 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 41.8 secs total energy = -1180.54718976 Ry Harris-Foulkes estimate = -1184.49805587 Ry estimated scf accuracy < 5.05104555 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 73.5 secs total energy = -1172.63519853 Ry Harris-Foulkes estimate = -1192.49117783 Ry estimated scf accuracy < 90.13088414 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 4.6 total cpu time spent up to now is 105.5 secs total energy = -1183.31201863 Ry Harris-Foulkes estimate = -1184.00777324 Ry estimated scf accuracy < 2.28299272 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.3 total cpu time spent up to now is 129.6 secs total energy = -1183.39802577 Ry Harris-Foulkes estimate = -1183.54482401 Ry estimated scf accuracy < 0.93587303 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 3.3 total cpu time spent up to now is 152.8 secs total energy = -1183.34883267 Ry Harris-Foulkes estimate = -1183.44341112 Ry estimated scf accuracy < 0.43044235 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.3 total cpu time spent up to now is 174.1 secs total energy = -1183.35312398 Ry Harris-Foulkes estimate = -1183.37134032 Ry estimated scf accuracy < 0.10082076 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 4.2 total cpu time spent up to now is 198.4 secs total energy = -1183.34519085 Ry Harris-Foulkes estimate = -1183.35695110 Ry estimated scf accuracy < 0.03542080 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 4.9 total cpu time spent up to now is 224.4 secs total energy = -1183.34968487 Ry Harris-Foulkes estimate = -1183.35056468 Ry estimated scf accuracy < 0.00315434 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 5.9 total cpu time spent up to now is 251.3 secs total energy = -1183.35009867 Ry Harris-Foulkes estimate = -1183.35038137 Ry estimated scf accuracy < 0.00119031 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 272.3 secs total energy = -1183.35022887 Ry Harris-Foulkes estimate = -1183.35024783 Ry estimated scf accuracy < 0.00007828 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-08, avg # of iterations = 3.1 total cpu time spent up to now is 298.1 secs total energy = -1183.35023834 Ry Harris-Foulkes estimate = -1183.35024974 Ry estimated scf accuracy < 0.00003754 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 320.5 secs total energy = -1183.35024470 Ry Harris-Foulkes estimate = -1183.35024515 Ry estimated scf accuracy < 0.00000145 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-10, avg # of iterations = 3.9 total cpu time spent up to now is 356.2 secs total energy = -1183.35024554 Ry Harris-Foulkes estimate = -1183.35024562 Ry estimated scf accuracy < 0.00000028 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 378.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32563 PWs) bands (ev): -18.8665 -18.8665 -18.6089 -18.6089 -18.6089 -18.6089 -18.4370 -18.4370 -18.4248 -18.4248 -18.4214 -18.4214 -18.4169 -18.4169 -18.3346 -18.3346 -17.8203 -17.8203 -17.7931 -17.7931 -17.7811 -17.7811 -17.7811 -17.7811 -17.6342 -17.6342 -17.6144 -17.6144 -17.6143 -17.6143 -17.5980 -17.5980 -14.2007 -14.2007 -14.1416 -14.1416 -14.1010 -14.1010 -13.9689 -13.9689 -3.4064 -3.4064 -3.2531 -3.2531 -3.2409 -3.2409 -2.7453 -2.7453 -2.7189 -2.7189 -2.3856 -2.3856 -2.3315 -2.3315 -2.3275 -2.3275 -2.1861 -2.1861 -2.1602 -2.1602 -1.9183 -1.9183 -1.5455 -1.5455 -1.5273 -1.5273 -1.4682 -1.4682 -1.1973 -1.1973 -1.1629 -1.1629 -1.0904 -1.0904 -1.0891 -1.0891 -1.0878 -1.0878 -1.0373 -1.0373 -0.9770 -0.9770 -0.9729 -0.9729 -0.8576 -0.8576 -0.7862 -0.7862 -0.7406 -0.7406 -0.5456 -0.5456 -0.5057 -0.5057 -0.2418 -0.2418 -0.1983 -0.1983 -0.1562 -0.1562 0.1491 0.1491 0.1621 0.1621 0.1727 0.1727 0.1764 0.1764 0.2897 0.2897 0.3094 0.3094 0.6818 0.6818 0.6900 0.6900 0.7089 0.7089 0.7159 0.7159 0.7298 0.7298 0.7642 0.7642 0.9127 0.9127 0.9400 0.9400 1.0490 1.0490 1.0941 1.0941 1.1053 1.1053 1.1224 1.1224 1.2836 1.2836 1.3386 1.3386 1.3585 1.3585 1.4235 1.4235 1.5057 1.5057 1.5172 1.5172 1.5861 1.5861 1.6003 1.6003 1.6198 1.6198 1.6920 1.6920 1.7117 1.7117 1.7188 1.7188 3.3261 3.3261 3.9722 3.9722 4.0000 4.0000 4.0059 4.0059 4.0090 4.0090 4.0645 4.0645 4.0867 4.0867 4.0996 4.0996 4.2291 4.2291 4.2689 4.2689 4.3187 4.3187 4.4146 4.4146 4.4250 4.4250 4.6605 4.6605 4.6650 4.6650 5.2070 5.2070 6.1647 6.1647 6.3458 6.3458 6.3474 6.3474 6.5079 6.5079 9.5302 9.5302 9.7029 9.7029 10.6196 10.6196 10.6701 10.6701 10.9558 10.9558 11.2105 11.2105 11.2111 11.2111 11.2137 11.2137 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9287 0.9287 0.4115 0.4115 0.0177 0.0177 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 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 0.2973 ( 32459 PWs) bands (ev): -18.8622 -18.8622 -18.6066 -18.6066 -18.6066 -18.6066 -18.4372 -18.4372 -18.4246 -18.4246 -18.4214 -18.4214 -18.4169 -18.4169 -18.3347 -18.3347 -17.7924 -17.7924 -17.7766 -17.7766 -17.7587 -17.7587 -17.7587 -17.7587 -17.6579 -17.6579 -17.6406 -17.6406 -17.6406 -17.6406 -17.6276 -17.6276 -14.1982 -14.1982 -14.1422 -14.1422 -14.1016 -14.1016 -13.9686 -13.9686 -3.4322 -3.4322 -3.2205 -3.2205 -3.2068 -3.2068 -2.7407 -2.7407 -2.7122 -2.7122 -2.4565 -2.4565 -2.3170 -2.3170 -2.3166 -2.3166 -2.1109 -2.1109 -2.0860 -2.0860 -1.9185 -1.9185 -1.6735 -1.6735 -1.5040 -1.5040 -1.4004 -1.4004 -1.1752 -1.1752 -1.1273 -1.1273 -1.1073 -1.1073 -1.0322 -1.0322 -0.9897 -0.9897 -0.9725 -0.9725 -0.9138 -0.9138 -0.8776 -0.8776 -0.8389 -0.8389 -0.6059 -0.6059 -0.5988 -0.5988 -0.5391 -0.5391 -0.5215 -0.5215 -0.4982 -0.4982 -0.4881 -0.4881 -0.2804 -0.2804 0.0596 0.0596 0.0681 0.0681 0.1622 0.1622 0.1684 0.1684 0.3887 0.3887 0.3953 0.3953 0.4842 0.4842 0.6613 0.6613 0.7097 0.7097 0.7649 0.7649 0.8054 0.8054 0.8463 0.8463 0.9202 0.9202 0.9560 0.9560 1.0820 1.0820 1.0894 1.0894 1.1189 1.1189 1.1492 1.1492 1.1683 1.1683 1.1917 1.1917 1.2324 1.2324 1.3696 1.3696 1.3783 1.3783 1.4964 1.4964 1.5181 1.5181 1.5859 1.5859 1.6705 1.6705 1.6885 1.6885 1.7368 1.7368 1.7569 1.7569 3.3263 3.3263 3.9746 3.9746 3.9858 3.9858 3.9877 3.9877 4.0069 4.0069 4.0646 4.0646 4.0853 4.0853 4.1014 4.1014 4.2629 4.2629 4.2952 4.2952 4.3109 4.3109 4.3895 4.3895 4.4268 4.4268 4.6795 4.6795 4.6830 4.6830 5.2797 5.2797 6.3092 6.3092 6.4017 6.4017 6.4034 6.4034 6.5079 6.5079 9.7282 9.7282 9.9835 9.9835 10.6355 10.6355 10.6851 10.6851 10.9576 10.9576 10.9580 10.9580 10.9946 10.9946 11.1443 11.1443 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5219 0.5219 0.0922 0.0922 0.0309 0.0309 0.0001 0.0001 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 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 0.0000-0.5947 ( 32372 PWs) bands (ev): -18.8579 -18.8579 -18.6044 -18.6044 -18.6044 -18.6044 -18.4375 -18.4375 -18.4245 -18.4245 -18.4215 -18.4215 -18.4170 -18.4170 -18.3347 -18.3347 -17.7482 -17.7482 -17.7459 -17.7459 -17.7058 -17.7058 -17.7058 -17.7058 -17.6975 -17.6975 -17.6975 -17.6975 -17.6936 -17.6936 -17.6757 -17.6757 -14.1958 -14.1958 -14.1428 -14.1428 -14.1022 -14.1022 -13.9683 -13.9683 -3.4570 -3.4570 -3.1874 -3.1874 -3.1718 -3.1718 -2.7358 -2.7358 -2.7060 -2.7060 -2.5153 -2.5153 -2.3131 -2.3131 -2.3069 -2.3069 -2.0113 -2.0113 -1.9933 -1.9933 -1.9187 -1.9187 -1.7729 -1.7729 -1.4342 -1.4342 -1.2542 -1.2542 -1.2537 -1.2537 -1.1822 -1.1822 -1.0457 -1.0457 -1.0272 -1.0272 -1.0162 -1.0162 -0.9680 -0.9680 -0.8587 -0.8587 -0.7383 -0.7383 -0.7163 -0.7163 -0.6276 -0.6276 -0.6080 -0.6080 -0.5869 -0.5869 -0.4974 -0.4974 -0.4758 -0.4758 -0.3368 -0.3368 -0.2627 -0.2627 -0.0802 -0.0802 -0.0737 -0.0737 0.0319 0.0319 0.1553 0.1553 0.1589 0.1589 0.4341 0.4341 0.5413 0.5413 0.6058 0.6058 0.6463 0.6463 0.8155 0.8155 0.8266 0.8266 0.8776 0.8776 0.8907 0.8907 0.9258 0.9258 0.9291 0.9291 0.9585 0.9585 1.0360 1.0360 1.0928 1.0928 1.1004 1.1004 1.3789 1.3789 1.3991 1.3991 1.4008 1.4008 1.4286 1.4286 1.4470 1.4470 1.4480 1.4480 1.5117 1.5117 1.5572 1.5572 1.6335 1.6335 1.7782 1.7782 1.8023 1.8023 3.3264 3.3264 3.9560 3.9560 3.9686 3.9686 3.9848 3.9848 4.0051 4.0051 4.0648 4.0648 4.0847 4.0847 4.1043 4.1043 4.2951 4.2951 4.2969 4.2969 4.3196 4.3196 4.3647 4.3647 4.4296 4.4296 4.6969 4.6969 4.6997 4.6997 5.3514 5.3514 6.4517 6.4517 6.4575 6.4575 6.4598 6.4598 6.5079 6.5079 9.7554 9.7554 10.6506 10.6506 10.6961 10.6961 10.7296 10.7296 10.7588 10.7588 10.7598 10.7598 11.0728 11.0728 11.1494 11.1494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0930 0.0930 0.0821 0.0821 0.0166 0.0166 0.0006 0.0006 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 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 0.3333-0.0000 ( 32448 PWs) bands (ev): -18.8149 -18.8149 -18.6933 -18.6933 -18.5646 -18.5646 -18.4704 -18.4704 -18.4284 -18.4284 -18.4221 -18.4221 -18.3874 -18.3874 -18.3470 -18.3470 -17.8076 -17.8076 -17.7898 -17.7898 -17.7885 -17.7885 -17.7838 -17.7838 -17.6288 -17.6288 -17.6189 -17.6189 -17.6100 -17.6100 -17.6018 -17.6018 -14.1824 -14.1824 -14.1477 -14.1477 -14.0783 -14.0783 -14.0071 -14.0071 -3.3294 -3.3294 -3.2574 -3.2574 -3.0908 -3.0908 -2.8370 -2.8370 -2.5595 -2.5595 -2.3690 -2.3690 -2.2367 -2.2367 -2.1140 -2.1140 -2.0825 -2.0825 -2.0517 -2.0517 -1.7897 -1.7897 -1.7400 -1.7400 -1.6903 -1.6903 -1.5181 -1.5181 -1.4943 -1.4943 -1.4335 -1.4335 -1.3277 -1.3277 -1.2882 -1.2882 -1.0066 -1.0066 -0.9909 -0.9909 -0.9872 -0.9872 -0.8446 -0.8446 -0.7795 -0.7795 -0.7195 -0.7195 -0.6333 -0.6333 -0.5317 -0.5317 -0.5187 -0.5187 -0.3884 -0.3884 -0.2907 -0.2907 -0.2208 -0.2208 -0.2046 -0.2046 -0.1379 -0.1379 0.1936 0.1936 0.3318 0.3318 0.3451 0.3451 0.4624 0.4624 0.6429 0.6429 0.6851 0.6851 0.7038 0.7038 0.7137 0.7137 0.7463 0.7463 0.7704 0.7704 0.8633 0.8633 1.1131 1.1131 1.1367 1.1367 1.2169 1.2169 1.2564 1.2564 1.3043 1.3043 1.3148 1.3148 1.3493 1.3493 1.3619 1.3619 1.4001 1.4001 1.4076 1.4076 1.4339 1.4339 1.4769 1.4769 1.5724 1.5724 1.5751 1.5751 1.6130 1.6130 1.6401 1.6401 1.6912 1.6912 3.5414 3.5414 3.9004 3.9004 4.0020 4.0020 4.0188 4.0188 4.0653 4.0653 4.1028 4.1028 4.1475 4.1475 4.2014 4.2014 4.2404 4.2404 4.2495 4.2495 4.2658 4.2658 4.3433 4.3433 4.4666 4.4666 4.6231 4.6231 5.1452 5.1452 5.4434 5.4434 5.9878 5.9878 6.0444 6.0444 6.3231 6.3231 6.3275 6.3275 9.9267 9.9267 10.2129 10.2129 10.5262 10.5262 10.9444 10.9444 11.2157 11.2157 11.3799 11.3799 11.4048 11.4049 11.5376 11.5376 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9901 0.9901 0.8506 0.8506 0.7447 0.7447 0.4681 0.4681 0.0029 0.0029 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 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 0.3333 0.2973 ( 32471 PWs) bands (ev): -18.8110 -18.8110 -18.6905 -18.6905 -18.5628 -18.5628 -18.4696 -18.4696 -18.4285 -18.4285 -18.4221 -18.4221 -18.3874 -18.3874 -18.3470 -18.3470 -17.7813 -17.7813 -17.7715 -17.7715 -17.7648 -17.7648 -17.7624 -17.7624 -17.6536 -17.6536 -17.6450 -17.6450 -17.6372 -17.6372 -17.6306 -17.6306 -14.1806 -14.1806 -14.1475 -14.1475 -14.0786 -14.0786 -14.0070 -14.0070 -3.3402 -3.3402 -3.2374 -3.2374 -3.0659 -3.0659 -2.8265 -2.8265 -2.5510 -2.5510 -2.3659 -2.3659 -2.2768 -2.2768 -2.1049 -2.1049 -2.0651 -2.0651 -1.9545 -1.9545 -1.7967 -1.7967 -1.7348 -1.7348 -1.6898 -1.6898 -1.5070 -1.5070 -1.4858 -1.4858 -1.3504 -1.3504 -1.3277 -1.3277 -1.2277 -1.2277 -1.0502 -1.0502 -1.0094 -1.0094 -0.8823 -0.8823 -0.7940 -0.7940 -0.7312 -0.7312 -0.7053 -0.7053 -0.6304 -0.6304 -0.4915 -0.4915 -0.4612 -0.4612 -0.3928 -0.3928 -0.3597 -0.3597 -0.3147 -0.3147 -0.2171 -0.2171 -0.1488 -0.1488 0.0898 0.0898 0.3271 0.3271 0.3418 0.3418 0.4707 0.4707 0.5261 0.5261 0.6443 0.6443 0.7173 0.7173 0.7332 0.7332 0.7487 0.7487 0.7923 0.7923 0.8942 0.8942 1.0073 1.0073 1.0279 1.0279 1.1468 1.1468 1.2085 1.2085 1.2512 1.2512 1.2878 1.2878 1.3044 1.3044 1.3219 1.3219 1.3485 1.3485 1.4195 1.4195 1.4245 1.4245 1.4520 1.4520 1.5365 1.5365 1.6081 1.6081 1.6146 1.6146 1.6844 1.6844 1.7223 1.7223 3.5415 3.5415 3.8993 3.8993 3.9992 3.9992 4.0064 4.0064 4.0665 4.0665 4.0960 4.0960 4.1474 4.1474 4.2266 4.2266 4.2347 4.2347 4.2524 4.2524 4.2667 4.2667 4.3483 4.3483 4.4614 4.4614 4.6357 4.6357 5.1659 5.1659 5.5206 5.5206 6.0478 6.0478 6.1106 6.1106 6.3848 6.3848 6.3938 6.3938 10.0865 10.0865 10.4644 10.4644 10.5338 10.5338 10.9675 10.9675 11.1774 11.1774 11.3512 11.3512 11.4347 11.4347 11.4945 11.4947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9400 0.9400 0.8962 0.8962 0.7025 0.7025 0.4525 0.4525 0.0020 0.0020 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 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 0.3333-0.5947 ( 32418 PWs) bands (ev): -18.8071 -18.8071 -18.6876 -18.6876 -18.5609 -18.5609 -18.4688 -18.4688 -18.4286 -18.4286 -18.4222 -18.4222 -18.3875 -18.3875 -18.3471 -18.3471 -17.7380 -17.7380 -17.7348 -17.7348 -17.7153 -17.7153 -17.7147 -17.7147 -17.6997 -17.6997 -17.6916 -17.6916 -17.6905 -17.6905 -17.6794 -17.6794 -14.1789 -14.1789 -14.1473 -14.1473 -14.0789 -14.0789 -14.0069 -14.0069 -3.3512 -3.3512 -3.2178 -3.2178 -3.0406 -3.0406 -2.8156 -2.8156 -2.5411 -2.5411 -2.3716 -2.3716 -2.3070 -2.3070 -2.1053 -2.1053 -2.0093 -2.0093 -1.8666 -1.8666 -1.7996 -1.7996 -1.7710 -1.7710 -1.6510 -1.6510 -1.5301 -1.5301 -1.4469 -1.4469 -1.3407 -1.3407 -1.2220 -1.2220 -1.2076 -1.2076 -1.1079 -1.1079 -1.0734 -1.0734 -0.7005 -0.7005 -0.6362 -0.6362 -0.6145 -0.6145 -0.5977 -0.5977 -0.5863 -0.5863 -0.5131 -0.5131 -0.4829 -0.4829 -0.4412 -0.4412 -0.4297 -0.4297 -0.3411 -0.3411 -0.3170 -0.3170 -0.2441 -0.2441 -0.0553 -0.0553 0.2028 0.2028 0.3397 0.3397 0.3543 0.3543 0.5589 0.5589 0.6946 0.6946 0.7207 0.7207 0.7314 0.7314 0.7592 0.7592 0.8430 0.8430 0.8871 0.8871 0.9607 0.9607 0.9781 0.9781 1.0053 1.0053 1.0350 1.0350 1.2253 1.2253 1.2549 1.2549 1.3244 1.3244 1.3717 1.3717 1.3789 1.3789 1.4153 1.4153 1.4201 1.4201 1.4291 1.4291 1.4390 1.4390 1.5975 1.5975 1.6326 1.6326 1.6810 1.6810 1.7612 1.7612 3.5415 3.5415 3.8977 3.8977 3.9881 3.9881 4.0011 4.0011 4.0681 4.0681 4.0907 4.0907 4.1469 4.1469 4.2137 4.2137 4.2495 4.2495 4.2560 4.2560 4.2784 4.2784 4.3554 4.3554 4.4563 4.4563 4.6472 4.6472 5.1841 5.1841 5.5955 5.5955 6.0869 6.0869 6.1763 6.1763 6.4608 6.4608 6.4653 6.4653 10.1378 10.1378 10.5401 10.5401 10.9234 10.9234 10.9954 10.9954 11.1693 11.1693 11.4405 11.4405 11.4833 11.4833 11.4888 11.4889 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9760 0.9760 0.7449 0.7449 0.6439 0.6439 0.2592 0.2592 0.0012 0.0012 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 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 = 0.3333 0.3333-0.0000 ( 32468 PWs) bands (ev): -18.7648 -18.7648 -18.6496 -18.6496 -18.6453 -18.6453 -18.5438 -18.5438 -18.3986 -18.3986 -18.3926 -18.3926 -18.3852 -18.3852 -18.3560 -18.3560 -17.7999 -17.7999 -17.7890 -17.7890 -17.7887 -17.7887 -17.7873 -17.7873 -17.6237 -17.6237 -17.6148 -17.6148 -17.6139 -17.6139 -17.6058 -17.6058 -14.1603 -14.1603 -14.1290 -14.1290 -14.0895 -14.0895 -14.0400 -14.0400 -3.2227 -3.2227 -3.1173 -3.1173 -3.1030 -3.1030 -2.8984 -2.8984 -2.3768 -2.3768 -2.1409 -2.1409 -2.1233 -2.1233 -2.1126 -2.1126 -2.0169 -2.0169 -1.9952 -1.9952 -1.7857 -1.7857 -1.7144 -1.7144 -1.6993 -1.6993 -1.6734 -1.6734 -1.6261 -1.6261 -1.5759 -1.5759 -1.5590 -1.5590 -1.3256 -1.3256 -1.3062 -1.3062 -1.2420 -1.2420 -0.8895 -0.8895 -0.7324 -0.7324 -0.6864 -0.6864 -0.6746 -0.6746 -0.6256 -0.6256 -0.4798 -0.4798 -0.4075 -0.4075 -0.2937 -0.2937 -0.2654 -0.2654 -0.2291 -0.2291 -0.2172 -0.2172 -0.1414 -0.1414 -0.1240 -0.1240 -0.1079 -0.1079 0.0520 0.0520 0.2709 0.2709 0.6912 0.6912 0.7383 0.7383 0.7540 0.7540 0.8258 0.8258 0.9018 0.9018 0.9426 0.9426 0.9630 0.9630 1.1211 1.1211 1.1904 1.1904 1.2084 1.2084 1.2416 1.2416 1.2573 1.2573 1.3177 1.3177 1.3539 1.3539 1.3636 1.3636 1.3869 1.3869 1.4652 1.4652 1.4667 1.4667 1.5255 1.5255 1.5571 1.5571 1.5782 1.5782 1.5943 1.5943 1.6096 1.6096 1.6133 1.6133 3.6943 3.6943 3.9855 3.9855 3.9891 3.9891 4.0614 4.0614 4.0827 4.0827 4.0845 4.0845 4.1288 4.1288 4.1807 4.1807 4.1982 4.1982 4.2564 4.2564 4.2637 4.2637 4.2872 4.2872 4.7527 4.7527 5.0845 5.0845 5.0964 5.0964 5.5611 5.5611 5.9180 5.9180 6.0361 6.0361 6.0365 6.0365 6.0406 6.0406 10.3571 10.3571 10.7365 10.7365 11.0185 11.0185 11.1362 11.1362 11.3627 11.3627 11.3731 11.3731 11.3804 11.3804 11.4494 11.4494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9922 0.9922 0.6367 0.6367 0.5066 0.5066 0.1546 0.1546 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 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 = 0.3333 0.3333 0.2973 ( 32476 PWs) bands (ev): -18.7614 -18.7614 -18.6471 -18.6471 -18.6428 -18.6428 -18.5423 -18.5423 -18.3986 -18.3986 -18.3927 -18.3927 -18.3852 -18.3852 -18.3560 -18.3560 -17.7750 -17.7750 -17.7694 -17.7694 -17.7660 -17.7660 -17.7642 -17.7642 -17.6496 -17.6496 -17.6422 -17.6422 -17.6406 -17.6406 -17.6341 -17.6341 -14.1590 -14.1590 -14.1289 -14.1289 -14.0892 -14.0892 -14.0398 -14.0398 -3.2278 -3.2278 -3.1026 -3.1026 -3.0889 -3.0889 -2.8887 -2.8887 -2.3625 -2.3625 -2.1690 -2.1690 -2.1339 -2.1339 -2.1050 -2.1050 -1.9587 -1.9587 -1.9360 -1.9360 -1.7716 -1.7716 -1.7281 -1.7281 -1.7091 -1.7091 -1.6164 -1.6164 -1.5542 -1.5542 -1.5189 -1.5189 -1.4926 -1.4926 -1.3605 -1.3605 -1.3312 -1.3312 -1.2985 -1.2985 -0.8443 -0.8443 -0.7092 -0.7092 -0.6803 -0.6803 -0.6183 -0.6183 -0.5899 -0.5899 -0.4448 -0.4448 -0.4216 -0.4216 -0.3845 -0.3845 -0.3433 -0.3433 -0.3292 -0.3292 -0.1747 -0.1747 -0.1258 -0.1258 -0.0731 -0.0731 -0.0508 -0.0508 0.1698 0.1698 0.2576 0.2576 0.5537 0.5537 0.6310 0.6310 0.6541 0.6541 0.6583 0.6583 0.9264 0.9264 0.9497 0.9497 0.9544 0.9544 1.1409 1.1409 1.2017 1.2017 1.2034 1.2034 1.2599 1.2599 1.3020 1.3020 1.3070 1.3070 1.3201 1.3201 1.3330 1.3330 1.3461 1.3461 1.3596 1.3596 1.3794 1.3794 1.4047 1.4047 1.5060 1.5060 1.5685 1.5685 1.6299 1.6299 1.6358 1.6358 1.6801 1.6801 3.6947 3.6947 3.9859 3.9859 3.9897 3.9897 4.0567 4.0567 4.0827 4.0827 4.0849 4.0849 4.1231 4.1231 4.1842 4.1842 4.2174 4.2174 4.2522 4.2522 4.2541 4.2541 4.2969 4.2969 4.7528 4.7528 5.0972 5.0972 5.1104 5.1104 5.6432 5.6432 5.9185 5.9185 6.1081 6.1081 6.1114 6.1114 6.1461 6.1461 10.6833 10.6833 10.7486 10.7486 11.1071 11.1071 11.1602 11.1602 11.3013 11.3013 11.3721 11.3721 11.5089 11.5089 11.5927 11.5928 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9686 0.9686 0.7055 0.7055 0.6757 0.6757 0.0822 0.0822 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 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 = 0.3333 0.3333-0.5947 ( 32466 PWs) bands (ev): -18.7579 -18.7579 -18.6447 -18.6447 -18.6403 -18.6403 -18.5408 -18.5408 -18.3987 -18.3987 -18.3929 -18.3929 -18.3851 -18.3851 -18.3561 -18.3561 -17.7326 -17.7326 -17.7304 -17.7304 -17.7089 -17.7089 -17.7077 -17.7077 -17.7069 -17.7069 -17.7029 -17.7029 -17.6871 -17.6871 -17.6825 -17.6825 -14.1577 -14.1577 -14.1287 -14.1287 -14.0888 -14.0888 -14.0396 -14.0396 -3.2336 -3.2336 -3.0880 -3.0880 -3.0758 -3.0758 -2.8792 -2.8792 -2.3473 -2.3473 -2.1956 -2.1956 -2.1359 -2.1359 -2.1039 -2.1039 -1.8959 -1.8959 -1.8799 -1.8799 -1.7481 -1.7481 -1.7403 -1.7403 -1.7064 -1.7064 -1.5407 -1.5407 -1.5083 -1.5083 -1.4521 -1.4521 -1.4059 -1.4059 -1.3880 -1.3880 -1.3849 -1.3849 -1.3436 -1.3436 -0.6829 -0.6829 -0.6491 -0.6491 -0.6072 -0.6072 -0.5912 -0.5912 -0.5893 -0.5893 -0.5854 -0.5854 -0.5560 -0.5560 -0.4727 -0.4727 -0.4498 -0.4498 -0.1740 -0.1740 -0.1303 -0.1303 -0.1177 -0.1177 -0.0713 -0.0713 -0.0431 -0.0431 0.2730 0.2730 0.2944 0.2944 0.4060 0.4060 0.4362 0.4362 0.6022 0.6022 0.6254 0.6254 0.9153 0.9153 0.9257 0.9257 0.9324 0.9324 0.9535 0.9535 1.1879 1.1879 1.2116 1.2116 1.2277 1.2277 1.2513 1.2513 1.2717 1.2717 1.2974 1.2974 1.3424 1.3424 1.3672 1.3672 1.3793 1.3793 1.3859 1.3859 1.4210 1.4210 1.4433 1.4433 1.5448 1.5448 1.6186 1.6186 1.6440 1.6440 1.7100 1.7100 3.6951 3.6951 3.9859 3.9859 3.9899 3.9899 4.0400 4.0400 4.0773 4.0773 4.0838 4.0838 4.1288 4.1288 4.1872 4.1872 4.2322 4.2322 4.2456 4.2456 4.2499 4.2499 4.3103 4.3103 4.7529 4.7529 5.1081 5.1081 5.1221 5.1221 5.7227 5.7227 5.9190 5.9190 6.1788 6.1788 6.1863 6.1863 6.2502 6.2502 10.7490 10.7490 11.0606 11.0606 11.2197 11.2197 11.3011 11.3011 11.3300 11.3300 11.3452 11.3452 11.6774 11.6774 11.7149 11.7149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9124 0.9124 0.7957 0.7957 0.7392 0.7392 0.0324 0.0324 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 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 4.2641 ev ! total energy = -1183.35024558 Ry Harris-Foulkes estimate = -1183.35024559 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -601.58258081 Ry hartree contribution = 420.50011813 Ry xc contribution = -301.09228317 Ry ewald contribution = -701.17213033 Ry smearing contrib. (-TS) = -0.00336940 Ry convergence has been achieved in 14 iterations Writing output data file CsFeF4.save init_run : 14.44s CPU 9.97s WALL ( 1 calls) electrons : 514.49s CPU 367.34s WALL ( 1 calls) Called by init_run: wfcinit : 11.59s CPU 8.06s WALL ( 1 calls) potinit : 0.31s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 385.47s CPU 296.83s WALL ( 14 calls) sum_band : 111.65s CPU 57.87s WALL ( 14 calls) v_of_rho : 0.38s CPU 0.20s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.35s CPU 0.18s WALL ( 15 calls) newd : 17.71s CPU 12.97s WALL ( 15 calls) mix_rho : 0.44s CPU 0.24s WALL ( 14 calls) Called by c_bands: init_us_2 : 3.16s CPU 1.68s WALL ( 261 calls) cegterg : 339.48s CPU 273.03s WALL ( 126 calls) Called by sum_band: sum_band:bec : 3.59s CPU 1.89s WALL ( 126 calls) addusdens : 4.41s CPU 2.92s WALL ( 14 calls) Called by *egterg: h_psi : 224.98s CPU 158.91s WALL ( 577 calls) s_psi : 23.03s CPU 23.01s WALL ( 577 calls) g_psi : 0.69s CPU 0.70s WALL ( 442 calls) cdiaghg : 40.46s CPU 41.11s WALL ( 568 calls) cegterg:over : 18.22s CPU 18.20s WALL ( 442 calls) cegterg:upda : 16.76s CPU 17.09s WALL ( 442 calls) cegterg:last : 6.90s CPU 6.88s WALL ( 126 calls) cdiaghg:chol : 2.55s CPU 2.73s WALL ( 568 calls) cdiaghg:inve : 2.09s CPU 2.06s WALL ( 568 calls) cdiaghg:para : 3.76s CPU 3.83s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 172.34s CPU 106.54s WALL ( 577 calls) h_psi:vnl : 50.93s CPU 50.99s WALL ( 577 calls) add_vuspsi : 27.19s CPU 27.18s WALL ( 577 calls) General routines calbec : 53.18s CPU 38.76s WALL ( 703 calls) fft : 1.01s CPU 0.52s WALL ( 281 calls) fftw : 231.40s CPU 134.16s WALL ( 314744 calls) Parallel routines fft_scatter : 51.91s CPU 40.76s WALL ( 315025 calls) PWSCF : 8m59.04s CPU 6m31.88s WALL This run was terminated on: 0:38:19 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=