Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 34 10 1239 611 100 Max 56 35 11 1240 627 103 Sum 2001 1257 373 44625 22323 3635 bravais-lattice index = 14 lattice parameter (alat) = 8.8908 a.u. unit-cell volume = 468.1124 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.890783 celldm(2)= 1.000000 celldm(3)= 0.666086 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 0.666086 ) 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 1.501308 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Zn 12.00 65.40900 Zn( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3330428 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3330428 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3330428 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3330428 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3330428 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3330428 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3330428 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3330428 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1876635), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3753271), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5629906), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7506542), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1876635), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.3753271), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.5629906), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.7506542), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1876635), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.3753271), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.5629906), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.7506542), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1876635), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.3753271), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.5629906), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.7506542), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1876635), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.3753271), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.5629906), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.7506542), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1876635), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.3753271), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.5629906), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.7506542), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 44625 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 22323 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 172, 62) NL pseudopotentials 0.16 Mb ( 86, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1240) G-vector shells 0.00 Mb ( 560) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 172, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.99316, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 5.2 secs total energy = -491.61126253 Ry Harris-Foulkes estimate = -492.01169191 Ry estimated scf accuracy < 0.57864175 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.4 total cpu time spent up to now is 8.4 secs total energy = -491.75821837 Ry Harris-Foulkes estimate = -491.99426242 Ry estimated scf accuracy < 0.47034280 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 2.1 total cpu time spent up to now is 11.2 secs total energy = -491.85516515 Ry Harris-Foulkes estimate = -491.85845220 Ry estimated scf accuracy < 0.00659966 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 3.5 total cpu time spent up to now is 15.0 secs total energy = -491.85732734 Ry Harris-Foulkes estimate = -491.85832318 Ry estimated scf accuracy < 0.00243083 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.8 secs total energy = -491.85776241 Ry Harris-Foulkes estimate = -491.85776383 Ry estimated scf accuracy < 0.00000972 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.9 total cpu time spent up to now is 21.1 secs total energy = -491.85776539 Ry Harris-Foulkes estimate = -491.85776477 Ry estimated scf accuracy < 0.00000061 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -491.85776550 Ry Harris-Foulkes estimate = -491.85776551 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 26.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -18.0789 -18.0789 -17.3124 -17.3124 -17.3092 -17.3092 -17.2637 -17.2637 -2.4459 -2.4459 -1.5790 -1.5790 -0.8064 -0.8064 -0.7646 -0.7646 -0.7360 -0.7360 0.3870 0.3870 0.4058 0.4058 0.5586 0.5586 0.6404 0.6404 0.7026 0.7026 0.7666 0.7666 0.8583 0.8583 0.9759 0.9759 1.3240 1.3240 1.7532 1.7532 2.1734 2.1734 2.2369 2.2369 2.2755 2.2755 2.6121 2.6121 3.4092 3.4092 3.4545 3.4545 3.8126 3.8126 7.3193 7.3193 13.1909 13.1909 13.4396 13.4396 13.5159 13.5159 17.3208 17.3214 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 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 0.1877 ( 2789 PWs) bands (ev): -18.0276 -18.0276 -17.3053 -17.3053 -17.3023 -17.3023 -17.2708 -17.2708 -2.3214 -2.3214 -1.5292 -1.5292 -0.8361 -0.8361 -0.7989 -0.7989 -0.6492 -0.6492 0.1203 0.1203 0.5008 0.5008 0.5296 0.5296 0.6044 0.6044 0.6096 0.6096 0.7619 0.7619 0.7811 0.7811 0.9438 0.9438 1.4820 1.4820 1.6114 1.6114 2.1541 2.1541 2.2633 2.2633 2.2980 2.2980 2.5411 2.5411 3.2231 3.2231 3.2671 3.2671 3.6950 3.6950 7.8581 7.8581 13.2717 13.2717 13.8643 13.8643 13.9418 13.9418 17.3828 17.3831 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 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 0.3753 ( 2769 PWs) bands (ev): -17.8885 -17.8885 -17.3024 -17.3024 -17.2877 -17.2877 -17.2856 -17.2856 -1.9829 -1.9829 -1.4093 -1.4093 -0.8381 -0.8381 -0.8024 -0.8024 -0.4894 -0.4894 -0.3975 -0.3975 0.1336 0.1336 0.3776 0.3776 0.4980 0.4980 0.7510 0.7510 0.7704 0.7704 0.7919 0.7919 0.8997 0.8997 1.1706 1.1706 1.9619 1.9619 2.1099 2.1099 2.2856 2.2856 2.3230 2.3230 2.3631 2.3631 2.8785 2.8785 2.9102 2.9102 3.3553 3.3553 9.1247 9.1247 13.3543 13.3543 14.9262 14.9262 15.0062 15.0062 16.6693 17.1746 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 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 0.5630 ( 2762 PWs) bands (ev): -17.7015 -17.7015 -17.3803 -17.3803 -17.2701 -17.2701 -17.2689 -17.2689 -1.5473 -1.5473 -1.2996 -1.2996 -0.9140 -0.9140 -0.6954 -0.6954 -0.6492 -0.6492 -0.4864 -0.4864 -0.0440 -0.0440 0.0246 0.0246 0.1253 0.1253 0.6319 0.6319 0.8416 0.8416 0.9463 0.9463 0.9715 0.9715 1.0423 1.0423 2.0634 2.0634 2.1452 2.1452 2.2358 2.2358 2.3123 2.3123 2.3691 2.3691 2.6604 2.6604 2.6632 2.6632 2.9054 2.9054 10.6400 10.6400 13.0637 13.0637 15.9912 15.9912 16.1084 16.1084 16.2018 16.2018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7507 ( 2774 PWs) bands (ev): -17.5181 -17.5181 -17.5181 -17.5181 -17.2624 -17.2624 -17.2624 -17.2624 -1.2822 -1.2822 -1.2822 -1.2822 -0.9163 -0.9163 -0.9163 -0.9163 -0.3835 -0.3835 -0.3835 -0.3835 -0.3274 -0.3274 -0.3274 -0.3274 0.3609 0.3609 0.3609 0.3609 0.9063 0.9063 0.9063 0.9063 1.0051 1.0051 1.0051 1.0051 2.0574 2.0574 2.0574 2.0574 2.4041 2.4041 2.4041 2.4041 2.5201 2.5201 2.5201 2.5201 2.5493 2.5493 2.5493 2.5493 12.0810 12.0810 12.0810 12.0810 15.7229 15.7229 15.7229 15.7229 16.9838 16.9838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2798 PWs) bands (ev): -18.0182 -18.0182 -17.4292 -17.4292 -17.2978 -17.2978 -17.2276 -17.2276 -2.2533 -2.2533 -1.5150 -1.5150 -0.7888 -0.7888 -0.7555 -0.7555 -0.6278 -0.6278 0.0022 0.0022 0.0120 0.0120 0.4137 0.4137 0.6387 0.6387 0.6945 0.6945 0.9130 0.9130 1.0206 1.0206 1.1129 1.1129 1.4537 1.4537 1.7734 1.7734 2.0268 2.0268 2.1458 2.1458 2.4439 2.4439 2.5230 2.5230 3.3806 3.3806 3.4218 3.4218 3.7185 3.7185 7.8799 7.8799 12.1348 12.1348 13.6991 13.6991 14.1592 14.1592 16.9460 16.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1877 ( 2782 PWs) bands (ev): -17.9700 -17.9700 -17.4165 -17.4165 -17.2926 -17.2926 -17.2341 -17.2341 -2.1386 -2.1386 -1.4569 -1.4569 -0.8456 -0.8456 -0.8106 -0.8106 -0.5132 -0.5132 0.0401 0.0401 0.1080 0.1080 0.1598 0.1598 0.4597 0.4597 0.6402 0.6402 0.7973 0.7973 0.9051 0.9051 1.1640 1.1640 1.5626 1.5626 1.7452 1.7452 2.1199 2.1199 2.1724 2.1724 2.4510 2.4510 2.4616 2.4616 3.1077 3.1077 3.2365 3.2365 3.7158 3.7158 8.3442 8.3442 12.3842 12.3842 14.1109 14.1109 14.3956 14.3956 16.8488 16.8488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3753 ( 2784 PWs) bands (ev): -17.8399 -17.8399 -17.3893 -17.3893 -17.2813 -17.2813 -17.2577 -17.2577 -1.8403 -1.8403 -1.3195 -1.3195 -0.8640 -0.8640 -0.8142 -0.8142 -0.5459 -0.5459 -0.2577 -0.2577 -0.1616 -0.1616 0.2626 0.2626 0.4186 0.4186 0.5625 0.5625 0.6131 0.6131 0.8603 0.8603 1.1011 1.1011 1.3437 1.3437 2.0402 2.0402 2.1282 2.1282 2.2243 2.2243 2.3155 2.3155 2.3984 2.3984 2.5817 2.5817 2.9825 2.9825 3.6142 3.6142 9.4762 9.4762 12.8679 12.8679 14.9070 14.9070 15.1570 15.1570 16.3680 16.3680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5630 ( 2782 PWs) bands (ev): -17.6669 -17.6669 -17.3964 -17.3964 -17.2845 -17.2845 -17.2738 -17.2738 -1.4929 -1.4929 -1.2093 -1.2093 -1.0198 -1.0198 -0.7939 -0.7939 -0.6955 -0.6955 -0.5250 -0.5250 -0.0718 -0.0718 0.2070 0.2070 0.2946 0.2946 0.5965 0.5965 0.6745 0.6745 0.8589 0.8589 0.9803 0.9803 1.0947 1.0947 1.9490 1.9490 2.0037 2.0037 2.1334 2.1334 2.1880 2.1880 2.3658 2.3658 2.4063 2.4063 3.0225 3.0225 3.4307 3.4307 10.8715 10.8715 12.9881 12.9881 15.1366 15.1366 15.6390 15.6390 16.4031 16.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.7507 ( 2796 PWs) bands (ev): -17.5024 -17.5024 -17.5012 -17.5012 -17.2785 -17.2785 -17.2782 -17.2782 -1.2270 -1.2270 -1.2144 -1.2144 -1.1397 -1.1397 -1.1248 -1.1248 -0.3988 -0.3988 -0.3935 -0.3935 -0.1175 -0.1175 -0.0851 -0.0851 0.4462 0.4462 0.4774 0.4774 0.7946 0.7946 0.8168 0.8168 0.9523 0.9523 0.9602 0.9602 1.8549 1.8549 1.8893 1.8893 2.0462 2.0462 2.0872 2.0872 2.4206 2.4206 2.4457 2.4457 3.2096 3.2096 3.2223 3.2223 12.2029 12.2029 12.2122 12.2122 15.1640 15.1640 15.1900 15.1900 17.1586 17.1597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2788 PWs) bands (ev): -17.8535 -17.8535 -17.6346 -17.6346 -17.2653 -17.2653 -17.2327 -17.2327 -1.7716 -1.7716 -1.4318 -1.4318 -0.7587 -0.7587 -0.7447 -0.7447 -0.5264 -0.5264 -0.4892 -0.4892 -0.2247 -0.2247 0.2399 0.2399 0.3768 0.3768 0.4986 0.4986 1.0229 1.0229 1.0613 1.0613 1.4340 1.4340 1.6744 1.6744 1.7587 1.7587 1.8418 1.8418 2.1258 2.1258 2.3000 2.3000 2.9009 2.9009 3.3356 3.3356 3.3636 3.3636 3.3981 3.3981 9.1785 9.1785 10.6973 10.6973 14.2073 14.2073 14.4719 14.4719 16.7011 16.7011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1877 ( 2785 PWs) bands (ev): -17.8141 -17.8141 -17.6081 -17.6081 -17.2649 -17.2649 -17.2374 -17.2374 -1.6754 -1.6754 -1.3413 -1.3413 -0.8980 -0.8980 -0.8385 -0.8385 -0.3396 -0.3396 -0.2931 -0.2931 -0.2293 -0.2293 0.0448 0.0448 0.1248 0.1248 0.4117 0.4117 0.9107 0.9107 0.9765 0.9765 1.4172 1.4172 1.6045 1.6045 1.9555 1.9555 2.0026 2.0026 2.0958 2.0958 2.2722 2.2722 2.8349 2.8349 2.9939 2.9939 3.2645 3.2645 3.5309 3.5309 9.5347 9.5347 10.9900 10.9900 14.5721 14.5721 14.7215 14.7215 16.6151 16.6151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3753 ( 2802 PWs) bands (ev): -17.7096 -17.7096 -17.5408 -17.5408 -17.2682 -17.2682 -17.2560 -17.2560 -1.4647 -1.4647 -1.1030 -1.1030 -1.0069 -1.0069 -0.8237 -0.8237 -0.6478 -0.6478 -0.5514 -0.5514 -0.1092 -0.1092 0.0177 0.0177 0.1462 0.1462 0.4254 0.4254 0.7498 0.7498 0.8800 0.8800 1.2870 1.2870 1.4616 1.4616 1.9175 1.9175 1.9496 1.9496 2.2490 2.2490 2.3143 2.3143 2.4600 2.4600 2.4819 2.4819 3.3303 3.3303 3.6484 3.6484 10.4282 10.4282 11.6973 11.6973 15.0795 15.0795 15.3629 15.3629 16.2964 16.2964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5630 ( 2791 PWs) bands (ev): -17.5764 -17.5764 -17.4680 -17.4680 -17.2938 -17.2938 -17.2845 -17.2845 -1.3617 -1.3617 -1.1402 -1.1402 -1.0468 -1.0468 -0.9891 -0.9891 -0.7727 -0.7727 -0.5353 -0.5353 0.0096 0.0096 0.2965 0.2965 0.3711 0.3711 0.4032 0.4032 0.6623 0.6623 0.8330 0.8330 1.0427 1.0427 1.1617 1.1617 1.5901 1.5901 1.7106 1.7106 2.1120 2.1120 2.1420 2.1420 2.3986 2.3986 2.4254 2.4254 3.5259 3.5259 3.7137 3.7137 11.5462 11.5462 12.4550 12.4550 14.6552 14.6552 15.0014 15.0014 16.9100 16.9100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.7507 ( 2790 PWs) bands (ev): -17.4699 -17.4699 -17.4676 -17.4676 -17.3108 -17.3108 -17.3107 -17.3107 -1.3879 -1.3879 -1.3725 -1.3725 -1.0446 -1.0446 -1.0149 -1.0149 -0.5024 -0.5024 -0.4997 -0.4997 0.1773 0.1773 0.2432 0.2432 0.4567 0.4567 0.4850 0.4850 0.6993 0.6993 0.7326 0.7326 0.9164 0.9164 0.9708 0.9708 1.4806 1.4806 1.5101 1.5101 2.0059 2.0059 2.0262 2.0262 2.4444 2.4444 2.4728 2.4728 3.6701 3.6701 3.6794 3.6794 12.5120 12.5120 12.5254 12.5254 14.3125 14.3125 14.3494 14.3494 17.5511 17.5513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2798 PWs) bands (ev): -17.9625 -17.9625 -17.4655 -17.4655 -17.3263 -17.3263 -17.2255 -17.2255 -2.1649 -2.1649 -1.4357 -1.4357 -0.7961 -0.7961 -0.7446 -0.7446 -0.5463 -0.5463 -0.4777 -0.4777 0.3190 0.3190 0.3747 0.3747 0.7010 0.7010 0.7941 0.7941 0.8409 0.8409 1.0236 1.0236 1.0925 1.0925 1.4134 1.4134 1.7580 1.7580 2.0474 2.0474 2.1105 2.1105 2.3486 2.3486 2.5117 2.5117 3.3489 3.3489 3.4267 3.4267 3.5820 3.5820 8.3751 8.3751 11.9032 11.9032 13.3306 13.3306 14.4691 14.4691 16.7096 16.7096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1877 ( 2793 PWs) bands (ev): -17.9173 -17.9173 -17.4513 -17.4513 -17.3189 -17.3189 -17.2315 -17.2315 -2.0674 -2.0674 -1.3544 -1.3544 -0.8816 -0.8816 -0.8503 -0.8503 -0.4059 -0.4059 -0.3096 -0.3096 -0.0002 -0.0002 0.4156 0.4156 0.5031 0.5031 0.7004 0.7004 0.7984 0.7984 0.8893 0.8893 1.1084 1.1084 1.5526 1.5526 1.7389 1.7389 2.0230 2.0230 2.3084 2.3084 2.3627 2.3627 2.4576 2.4576 3.0062 3.0062 3.2770 3.2770 3.6562 3.6562 8.7791 8.7791 12.1291 12.1291 13.6935 13.6935 14.7565 14.7565 16.5651 16.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3753 ( 2784 PWs) bands (ev): -17.7961 -17.7961 -17.4203 -17.4203 -17.3008 -17.3008 -17.2538 -17.2538 -1.8241 -1.8241 -1.1637 -1.1637 -0.9237 -0.9237 -0.8971 -0.8971 -0.6187 -0.6187 -0.1759 -0.1759 -0.1388 -0.1388 0.0052 0.0052 0.4185 0.4185 0.5865 0.5865 0.6913 0.6913 0.9619 0.9619 1.0472 1.0472 1.4396 1.4396 1.9515 1.9515 1.9852 1.9852 2.3208 2.3208 2.3332 2.3332 2.4164 2.4164 2.5619 2.5619 2.9829 2.9829 3.6712 3.6712 9.7879 9.7879 12.5970 12.5970 14.5920 14.5920 15.3865 15.3865 15.9214 15.9214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5630 ( 2789 PWs) bands (ev): -17.6372 -17.6372 -17.4114 -17.4114 -17.2898 -17.2898 -17.2827 -17.2827 -1.5637 -1.5637 -1.0886 -1.0886 -1.0424 -1.0424 -0.9366 -0.9366 -0.8067 -0.8067 -0.3810 -0.3810 -0.0896 -0.0896 0.2135 0.2135 0.2757 0.2757 0.5417 0.5417 0.6400 0.6400 0.9305 0.9305 1.0527 1.0527 1.1634 1.1634 1.6502 1.6502 1.9897 1.9897 2.1932 2.1932 2.3095 2.3095 2.3597 2.3597 2.7081 2.7081 2.7394 2.7394 3.6341 3.6341 11.0476 11.0476 12.8492 12.8492 14.8894 14.8894 15.6742 15.6742 15.7156 15.7156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.7507 ( 2810 PWs) bands (ev): -17.5032 -17.5032 -17.4768 -17.4768 -17.3033 -17.3033 -17.2752 -17.2752 -1.4426 -1.4426 -1.1939 -1.1939 -1.1431 -1.1431 -1.0377 -1.0377 -0.6261 -0.6261 -0.3370 -0.3370 -0.1665 -0.1665 0.3234 0.3234 0.3931 0.3931 0.4810 0.4810 0.5773 0.5773 0.8881 0.8881 0.9417 0.9417 1.0637 1.0637 1.4248 1.4248 2.0071 2.0071 2.1274 2.1274 2.3607 2.3607 2.4809 2.4809 2.5523 2.5523 2.7708 2.7708 3.6116 3.6116 12.0486 12.0486 12.4983 12.4983 14.4100 14.4100 15.6096 15.6096 16.7348 16.7352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2800 PWs) bands (ev): -17.8128 -17.8128 -17.6198 -17.6198 -17.3034 -17.3034 -17.2550 -17.2550 -1.9143 -1.9143 -1.5658 -1.5658 -0.7858 -0.7858 -0.7562 -0.7562 -0.4716 -0.4716 -0.2327 -0.2327 0.0781 0.0781 0.3501 0.3501 0.4467 0.4467 0.6315 0.6315 0.9760 0.9760 1.0447 1.0447 1.3137 1.3137 1.4742 1.4742 1.6075 1.6075 1.7398 1.7398 2.2475 2.2475 2.4299 2.4299 2.6629 2.6629 3.1688 3.1688 3.3507 3.3507 3.4006 3.4006 9.5353 9.5353 10.8722 10.8722 13.6158 13.6158 14.2090 14.2090 17.0164 17.0164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1877 ( 2805 PWs) bands (ev): -17.7762 -17.7762 -17.5952 -17.5952 -17.2997 -17.2997 -17.2573 -17.2573 -1.8385 -1.8385 -1.4847 -1.4847 -0.8853 -0.8853 -0.8637 -0.8637 -0.2854 -0.2854 -0.1309 -0.1309 0.0232 0.0232 0.2232 0.2232 0.2982 0.2982 0.4544 0.4544 0.8653 0.8653 0.9455 0.9455 1.2910 1.2910 1.5079 1.5079 1.7036 1.7036 1.8268 1.8268 2.2996 2.2996 2.4038 2.4038 2.6938 2.6938 2.9495 2.9495 3.2779 3.2779 3.4214 3.4214 9.8450 9.8450 11.1220 11.1220 13.9140 13.9140 14.4824 14.4824 16.8658 16.8658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3753 ( 2806 PWs) bands (ev): -17.6799 -17.6799 -17.5337 -17.5337 -17.2930 -17.2930 -17.2688 -17.2688 -1.6646 -1.6646 -1.3147 -1.3147 -0.9559 -0.9559 -0.9326 -0.9326 -0.5773 -0.5773 -0.3117 -0.3117 0.0117 0.0117 0.1306 0.1306 0.3606 0.3606 0.4184 0.4184 0.7322 0.7322 0.8830 0.8830 1.1907 1.1907 1.3852 1.3852 1.7975 1.7975 1.8464 1.8464 2.3379 2.3379 2.3598 2.3598 2.5197 2.5197 2.6353 2.6353 3.1997 3.1997 3.5547 3.5547 10.6236 10.6236 11.7120 11.7120 14.5837 14.5837 15.0248 15.0248 16.2662 16.2662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5630 ( 2786 PWs) bands (ev): -17.5605 -17.5605 -17.4704 -17.4704 -17.2973 -17.2973 -17.2921 -17.2921 -1.5425 -1.5425 -1.3162 -1.3162 -1.0441 -1.0441 -0.9464 -0.9464 -0.7634 -0.7634 -0.4826 -0.4826 0.0107 0.0107 0.1394 0.1394 0.4051 0.4051 0.5194 0.5194 0.7433 0.7433 0.9278 0.9278 1.0353 1.0353 1.1224 1.1224 1.6761 1.6761 1.8710 1.8710 2.1948 2.1948 2.2601 2.2601 2.3782 2.3782 2.4891 2.4891 3.3077 3.3077 3.6633 3.6633 11.5656 11.5656 12.2985 12.2985 14.6884 14.6884 15.0463 15.0463 16.1381 16.1381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.7507 ( 2788 PWs) bands (ev): -17.4800 -17.4800 -17.4596 -17.4596 -17.3187 -17.3187 -17.2972 -17.2972 -1.5481 -1.5481 -1.4159 -1.4159 -1.1042 -1.1042 -0.9523 -0.9523 -0.6296 -0.6296 -0.3988 -0.3988 -0.0996 -0.0996 0.0171 0.0171 0.4883 0.4883 0.5736 0.5736 0.7825 0.7825 0.9014 0.9014 0.9734 0.9734 1.0794 1.0794 1.5175 1.5175 1.9797 1.9797 2.0344 2.0344 2.1421 2.1421 2.3969 2.3969 2.4769 2.4769 3.3656 3.3656 3.7018 3.7018 12.1602 12.1602 12.4987 12.4987 14.1953 14.1953 14.9429 14.9429 16.7433 16.7434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2814 PWs) bands (ev): -17.7115 -17.7115 -17.6217 -17.6217 -17.3512 -17.3512 -17.3146 -17.3146 -1.9968 -1.9968 -1.8625 -1.8625 -0.8081 -0.8081 -0.7924 -0.7924 0.0153 0.0153 0.0966 0.0966 0.2747 0.2747 0.6085 0.6085 0.6320 0.6320 0.7376 0.7376 0.8331 0.8331 0.9293 0.9293 1.1498 1.1498 1.3649 1.3649 1.4019 1.4019 1.6484 1.6484 2.1959 2.1959 2.5076 2.5076 2.5244 2.5244 2.6379 2.6379 3.3931 3.3931 3.4199 3.4199 10.3511 10.3511 10.9900 10.9900 13.0696 13.0696 13.4653 13.4653 17.8596 17.8596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1877 ( 2812 PWs) bands (ev): -17.6819 -17.6819 -17.5985 -17.5985 -17.3431 -17.3431 -17.3108 -17.3108 -1.9344 -1.9344 -1.7994 -1.7994 -0.9000 -0.9000 -0.8817 -0.8817 0.0993 0.0993 0.1897 0.1897 0.2679 0.2679 0.3583 0.3583 0.5333 0.5333 0.6833 0.6833 0.7419 0.7419 0.8093 0.8093 1.0660 1.0660 1.2834 1.2834 1.5591 1.5591 1.6600 1.6600 2.4343 2.4343 2.4872 2.4872 2.5123 2.5123 2.7301 2.7301 3.2923 3.2923 3.3072 3.3072 10.5752 10.5752 11.1723 11.1723 13.3605 13.3605 13.7240 13.7240 17.6400 17.6400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3753 ( 2792 PWs) bands (ev): -17.6068 -17.6068 -17.5420 -17.5420 -17.3235 -17.3235 -17.3042 -17.3042 -1.7921 -1.7921 -1.6633 -1.6633 -1.0017 -1.0017 -0.9835 -0.9835 -0.3175 -0.3175 -0.1562 -0.1562 0.2009 0.2009 0.3135 0.3135 0.4237 0.4237 0.4819 0.4819 0.7525 0.7525 0.9759 0.9759 1.1070 1.1070 1.2087 1.2087 1.6974 1.6974 1.7255 1.7255 2.4090 2.4090 2.4121 2.4121 2.7004 2.7004 2.7849 2.7849 3.0454 3.0454 3.2734 3.2734 11.1163 11.1163 11.5869 11.5869 14.0790 14.0790 14.3140 14.3140 16.7993 16.7993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5630 ( 2799 PWs) bands (ev): -17.5224 -17.5224 -17.4862 -17.4862 -17.3042 -17.3042 -17.3038 -17.3038 -1.6936 -1.6936 -1.6000 -1.6000 -1.0180 -1.0180 -0.9675 -0.9675 -0.6521 -0.6521 -0.5045 -0.5045 -0.0970 -0.0970 0.0008 0.0008 0.4889 0.4889 0.5362 0.5362 0.9151 0.9151 0.9434 0.9434 1.1081 1.1081 1.2368 1.2368 1.8957 1.8957 1.9725 1.9725 2.3166 2.3166 2.3495 2.3495 2.4685 2.4685 2.7788 2.7788 2.9499 2.9499 3.3733 3.3733 11.6807 11.6807 11.9573 11.9573 14.7499 14.7499 14.9410 14.9410 16.0592 16.0592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.7507 ( 2780 PWs) bands (ev): -17.4788 -17.4788 -17.4669 -17.4669 -17.3082 -17.3082 -17.2956 -17.2956 -1.6903 -1.6903 -1.6182 -1.6182 -1.0300 -1.0300 -0.8797 -0.8797 -0.7293 -0.7293 -0.4531 -0.4531 -0.3211 -0.3211 -0.2651 -0.2651 0.5457 0.5457 0.5738 0.5738 0.8962 0.8962 0.9274 0.9274 1.1621 1.1621 1.2336 1.2336 2.0348 2.0348 2.1563 2.1563 2.2718 2.2718 2.3049 2.3049 2.4217 2.4217 2.5491 2.5491 2.9937 2.9937 3.4162 3.4162 11.9359 11.9359 12.0923 12.0923 14.7444 14.7444 15.5332 15.5332 15.8750 15.8750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3894 ev ! total energy = -491.85776550 Ry Harris-Foulkes estimate = -491.85776550 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -231.94093734 Ry hartree contribution = 166.54528141 Ry xc contribution = -133.20559397 Ry ewald contribution = -293.25651560 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file ZnF2.save init_run : 1.00s CPU 1.12s WALL ( 1 calls) electrons : 23.35s CPU 24.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.85s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.01s CPU 20.86s WALL ( 8 calls) sum_band : 3.01s CPU 3.06s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.32s CPU 0.33s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 510 calls) cegterg : 19.35s CPU 19.75s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.60s WALL ( 240 calls) addusdens : 0.15s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 11.90s CPU 12.30s WALL ( 871 calls) s_psi : 0.71s CPU 0.71s WALL ( 871 calls) g_psi : 0.05s CPU 0.03s WALL ( 601 calls) cdiaghg : 5.59s CPU 5.60s WALL ( 841 calls) cegterg:over : 0.61s CPU 0.66s WALL ( 601 calls) cegterg:upda : 0.44s CPU 0.43s WALL ( 601 calls) cegterg:last : 0.14s CPU 0.18s WALL ( 240 calls) cdiaghg:chol : 0.32s CPU 0.32s WALL ( 841 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 841 calls) cdiaghg:para : 0.33s CPU 0.34s WALL ( 1682 calls) Called by h_psi: h_psi:vloc : 10.28s CPU 10.52s WALL ( 871 calls) h_psi:vnl : 1.59s CPU 1.74s WALL ( 871 calls) add_vuspsi : 0.82s CPU 0.86s WALL ( 871 calls) General routines calbec : 0.87s CPU 1.15s WALL ( 1111 calls) fft : 0.04s CPU 0.05s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 11.48s CPU 11.77s WALL ( 197536 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 4.66s CPU 4.88s WALL ( 197867 calls) PWSCF : 26.82s CPU 30.06s WALL This run was terminated on: 17:58:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=