Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:56 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 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 55 15 3345 3271 471 Max 56 56 16 3356 3312 478 Sum 2013 1993 553 120687 118393 17031 bravais-lattice index = 14 lattice parameter (alat) = 8.8268 a.u. unit-cell volume = 1224.4007 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 8.826791 celldm(2)= 1.000000 celldm(3)= 1.780392 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.001786 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001786 0.999998 0.000000 ) a(3) = ( 0.000000 0.000000 1.780392 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001786 -0.000000 ) b(2) = ( 0.000000 1.000002 -0.000000 ) b(3) = ( 0.000000 0.000000 0.561674 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8901961 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8901961 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1872247), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000003 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000003 0.1872247), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000006 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000006 0.1872247), wk = 0.0533333 k( 7) = ( 0.2000000 0.0003573 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0003573 0.1872247), wk = 0.0533333 k( 9) = ( 0.2000000 0.2003576 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2003576 0.1872247), wk = 0.0533333 k( 11) = ( 0.2000000 0.4003579 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4003579 0.1872247), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3996434 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3996434 0.1872247), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1996431 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1996431 0.1872247), wk = 0.0533333 k( 17) = ( 0.4000000 0.0007145 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0007145 0.1872247), wk = 0.0533333 k( 19) = ( 0.4000000 0.2007149 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2007149 0.1872247), wk = 0.0533333 k( 21) = ( 0.4000000 0.4007152 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4007152 0.1872247), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3992861 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3992861 0.1872247), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1992858 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1992858 0.1872247), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 120687 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 118393 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 844, 68) NL pseudopotentials 1.60 Mb ( 422, 248) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3356) G-vector shells 0.01 Mb ( 1647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 844, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.51 Mb ( 248, 2, 68) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.92360, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 88.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 16.9 secs total energy = -276.44554389 Ry Harris-Foulkes estimate = -278.03570701 Ry estimated scf accuracy < 2.06053778 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 4.2 total cpu time spent up to now is 29.0 secs total energy = -276.63064221 Ry Harris-Foulkes estimate = -278.55944938 Ry estimated scf accuracy < 4.53006017 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 4.9 total cpu time spent up to now is 39.9 secs total energy = -277.48311678 Ry Harris-Foulkes estimate = -277.48839681 Ry estimated scf accuracy < 0.01679055 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 6.2 total cpu time spent up to now is 55.1 secs total energy = -277.52580941 Ry Harris-Foulkes estimate = -277.52950693 Ry estimated scf accuracy < 0.00970619 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 2.2 total cpu time spent up to now is 63.1 secs total energy = -277.52604769 Ry Harris-Foulkes estimate = -277.52658696 Ry estimated scf accuracy < 0.00130351 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 5.3 total cpu time spent up to now is 77.3 secs total energy = -277.52710922 Ry Harris-Foulkes estimate = -277.52724218 Ry estimated scf accuracy < 0.00058279 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.0 total cpu time spent up to now is 84.8 secs total energy = -277.52705676 Ry Harris-Foulkes estimate = -277.52712475 Ry estimated scf accuracy < 0.00030230 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-07, avg # of iterations = 3.0 total cpu time spent up to now is 93.9 secs total energy = -277.52708267 Ry Harris-Foulkes estimate = -277.52709671 Ry estimated scf accuracy < 0.00004221 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-08, avg # of iterations = 3.4 total cpu time spent up to now is 103.1 secs total energy = -277.52708972 Ry Harris-Foulkes estimate = -277.52709014 Ry estimated scf accuracy < 0.00000378 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 4.5 total cpu time spent up to now is 113.9 secs total energy = -277.52709122 Ry Harris-Foulkes estimate = -277.52709152 Ry estimated scf accuracy < 0.00000086 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 3.3 total cpu time spent up to now is 122.8 secs total energy = -277.52709130 Ry Harris-Foulkes estimate = -277.52709135 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 4.2 total cpu time spent up to now is 135.7 secs total energy = -277.52709140 Ry Harris-Foulkes estimate = -277.52709141 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 1.6 total cpu time spent up to now is 143.5 secs total energy = -277.52709139 Ry Harris-Foulkes estimate = -277.52709140 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 3.7 total cpu time spent up to now is 154.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14837 PWs) bands (ev): -17.9690 -17.9690 -17.9367 -17.9367 -14.4613 -14.4613 -14.4335 -14.4335 -14.4316 -14.4316 -14.4187 -14.4187 -8.1560 -8.1560 -8.1164 -8.1164 -3.6014 -3.6014 -3.1793 -3.1793 -2.6481 -2.6481 -2.6226 -2.6226 -2.5874 -2.5874 -2.5385 -2.5385 -2.0240 -2.0240 -1.8823 -1.8823 -1.8044 -1.8044 -1.6244 -1.6244 -1.2579 -1.2579 -0.7854 -0.7854 1.9606 1.9606 2.1227 2.1227 2.1574 2.1574 2.2060 2.2060 2.4152 2.4152 2.7036 2.7036 4.6807 4.6807 4.9079 4.9079 8.1779 8.1779 9.3283 9.3283 9.3412 9.3412 9.3881 9.3881 9.4160 9.4160 10.0049 10.0050 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 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 0.1872 ( 14793 PWs) bands (ev): -17.9609 -17.9609 -17.9448 -17.9448 -14.4508 -14.4508 -14.4331 -14.4331 -14.4321 -14.4321 -14.4295 -14.4295 -8.1457 -8.1457 -8.1259 -8.1259 -3.4957 -3.4957 -3.2809 -3.2809 -2.6591 -2.6591 -2.6189 -2.6189 -2.6029 -2.6029 -2.5791 -2.5791 -2.0027 -2.0027 -1.9716 -1.9716 -1.6238 -1.6238 -1.5689 -1.5689 -1.2301 -1.2301 -0.9637 -0.9637 2.0148 2.0148 2.1122 2.1122 2.1667 2.1667 2.2264 2.2264 2.4456 2.4456 2.6078 2.6078 4.7318 4.7318 4.8441 4.8441 8.4742 8.4742 9.0774 9.0774 9.3501 9.3501 9.3902 9.3902 9.6057 9.6057 9.8932 9.8932 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 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 0.2000-0.0000 ( 14822 PWs) bands (ev): -17.9493 -17.9493 -17.9230 -17.9230 -14.6214 -14.6214 -14.4524 -14.4524 -14.4099 -14.4099 -14.2915 -14.2915 -8.2322 -8.2322 -8.1982 -8.1982 -3.5840 -3.5840 -3.2625 -3.2625 -2.8130 -2.8130 -2.6140 -2.6140 -2.3867 -2.3867 -2.2803 -2.2803 -2.1005 -2.1005 -1.8917 -1.8917 -1.7342 -1.7342 -1.3900 -1.3900 -1.2928 -1.2928 -0.9026 -0.9026 1.9028 1.9028 2.0980 2.0980 2.2338 2.2338 2.3027 2.3027 2.4769 2.4769 2.6235 2.6235 4.6316 4.6316 4.7728 4.7728 8.2111 8.2111 8.7299 8.7299 9.0188 9.0188 9.2477 9.2477 9.4744 9.4744 10.3195 10.3195 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 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 0.2000 0.1872 ( 14795 PWs) bands (ev): -17.9427 -17.9427 -17.9296 -17.9296 -14.5935 -14.5935 -14.5222 -14.5222 -14.3529 -14.3529 -14.3069 -14.3069 -8.2233 -8.2233 -8.2063 -8.2063 -3.5076 -3.5076 -3.3144 -3.3144 -2.8078 -2.8078 -2.6620 -2.6620 -2.3551 -2.3551 -2.3119 -2.3119 -2.1156 -2.1156 -1.9134 -1.9134 -1.6277 -1.6277 -1.3876 -1.3876 -1.2413 -1.2413 -1.0478 -1.0478 1.9632 1.9632 2.0604 2.0604 2.2520 2.2520 2.2861 2.2861 2.5102 2.5102 2.5878 2.5878 4.6584 4.6584 4.7287 4.7287 8.3947 8.3947 8.6674 8.6674 9.0677 9.0677 9.1958 9.1958 9.7197 9.7197 10.1103 10.1103 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 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 0.4000-0.0000 ( 14806 PWs) bands (ev): -17.9157 -17.9157 -17.9013 -17.9013 -14.7430 -14.7430 -14.4868 -14.4868 -14.3954 -14.3954 -14.1997 -14.1997 -8.3526 -8.3526 -8.3155 -8.3155 -3.6209 -3.6209 -3.3715 -3.3715 -2.8456 -2.8456 -2.6525 -2.6525 -2.3958 -2.3958 -1.9947 -1.9947 -1.8801 -1.8801 -1.7857 -1.7857 -1.5949 -1.5949 -1.3633 -1.3633 -1.2556 -1.2556 -0.9279 -0.9279 1.8388 1.8388 2.0980 2.0980 2.1938 2.1938 2.4022 2.4022 2.4266 2.4266 2.7806 2.7806 4.4812 4.4812 4.6326 4.6326 7.5144 7.5144 7.9652 7.9652 9.0507 9.0507 9.0922 9.0922 9.9685 9.9685 10.5569 10.5569 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 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 0.4000 0.1872 ( 14805 PWs) bands (ev): -17.9121 -17.9121 -17.9049 -17.9049 -14.7006 -14.7006 -14.5908 -14.5908 -14.3067 -14.3067 -14.2271 -14.2271 -8.3431 -8.3431 -8.3246 -8.3246 -3.5538 -3.5538 -3.4142 -3.4142 -2.8195 -2.8195 -2.6834 -2.6834 -2.2825 -2.2825 -2.0841 -2.0841 -1.9483 -1.9483 -1.8321 -1.8321 -1.5636 -1.5636 -1.4149 -1.4149 -1.1402 -1.1402 -0.9961 -0.9961 1.9336 1.9336 2.0918 2.0918 2.1814 2.1814 2.2945 2.2945 2.5610 2.5610 2.7175 2.7175 4.5000 4.5000 4.5756 4.5756 7.6407 7.6407 7.8666 7.8666 9.0858 9.0858 9.1129 9.1129 10.3055 10.3055 10.5888 10.5888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0004-0.0000 ( 14822 PWs) bands (ev): -17.9493 -17.9493 -17.9230 -17.9230 -14.6214 -14.6214 -14.4524 -14.4524 -14.4099 -14.4099 -14.2915 -14.2915 -8.2322 -8.2322 -8.1982 -8.1982 -3.5840 -3.5840 -3.2625 -3.2625 -2.8130 -2.8130 -2.6140 -2.6140 -2.3867 -2.3867 -2.2803 -2.2803 -2.1005 -2.1005 -1.8917 -1.8917 -1.7342 -1.7342 -1.3900 -1.3900 -1.2928 -1.2928 -0.9026 -0.9026 1.9028 1.9028 2.0980 2.0980 2.2338 2.2338 2.3027 2.3027 2.4769 2.4769 2.6235 2.6235 4.6316 4.6316 4.7728 4.7728 8.2111 8.2111 8.7299 8.7299 9.0188 9.0188 9.2477 9.2477 9.4744 9.4744 10.3195 10.3195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0004 0.1872 ( 14795 PWs) bands (ev): -17.9427 -17.9427 -17.9296 -17.9296 -14.5935 -14.5935 -14.5222 -14.5222 -14.3529 -14.3529 -14.3069 -14.3069 -8.2233 -8.2233 -8.2063 -8.2063 -3.5076 -3.5076 -3.3144 -3.3144 -2.8078 -2.8078 -2.6620 -2.6620 -2.3551 -2.3551 -2.3120 -2.3120 -2.1156 -2.1156 -1.9134 -1.9134 -1.6277 -1.6277 -1.3876 -1.3876 -1.2413 -1.2413 -1.0478 -1.0478 1.9632 1.9632 2.0604 2.0604 2.2520 2.2520 2.2861 2.2861 2.5102 2.5102 2.5878 2.5878 4.6584 4.6584 4.7287 4.7287 8.3947 8.3947 8.6674 8.6674 9.0677 9.0677 9.1958 9.1958 9.7197 9.7197 10.1103 10.1103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2004-0.0000 ( 14804 PWs) bands (ev): -17.9291 -17.9291 -17.9087 -17.9087 -14.7290 -14.7290 -14.4746 -14.4746 -14.4011 -14.4011 -14.1966 -14.1966 -8.2948 -8.2948 -8.2938 -8.2938 -3.5515 -3.5515 -3.3569 -3.3569 -2.8698 -2.8698 -2.5228 -2.5228 -2.3051 -2.3051 -2.1692 -2.1692 -2.0489 -2.0489 -1.9307 -1.9307 -1.7021 -1.7021 -1.3419 -1.3419 -1.1446 -1.1446 -0.9947 -0.9947 1.8085 1.8085 2.0557 2.0557 2.1538 2.1538 2.3774 2.3774 2.5396 2.5396 2.7784 2.7784 4.5919 4.5919 4.6427 4.6427 8.3092 8.3092 8.5784 8.5784 8.7237 8.7237 8.7624 8.7624 9.6125 9.6125 10.3580 10.3580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2004 0.1872 ( 14805 PWs) bands (ev): -17.9240 -17.9240 -17.9138 -17.9138 -14.6883 -14.6883 -14.5817 -14.5817 -14.3066 -14.3066 -14.2250 -14.2250 -8.2945 -8.2945 -8.2939 -8.2939 -3.5372 -3.5372 -3.3201 -3.3201 -2.8853 -2.8853 -2.6133 -2.6133 -2.2614 -2.2614 -2.1226 -2.1226 -2.0228 -2.0228 -1.8369 -1.8369 -1.7656 -1.7656 -1.4279 -1.4279 -1.1649 -1.1649 -1.0369 -1.0369 1.8833 1.8833 1.9972 1.9972 2.2045 2.2045 2.2921 2.2921 2.6444 2.6444 2.7482 2.7482 4.5955 4.5955 4.6222 4.6222 8.4010 8.4010 8.5343 8.5343 8.7540 8.7540 8.7931 8.7931 9.8348 9.8348 10.4153 10.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4004-0.0000 ( 14777 PWs) bands (ev): -17.8998 -17.8998 -17.8876 -17.8876 -14.7494 -14.7494 -14.5031 -14.5031 -14.3870 -14.3870 -14.2088 -14.2088 -8.4284 -8.4284 -8.4151 -8.4151 -3.5704 -3.5704 -3.3805 -3.3805 -2.7475 -2.7475 -2.5558 -2.5558 -2.3335 -2.3335 -2.1360 -2.1360 -1.9018 -1.9018 -1.6432 -1.6432 -1.5486 -1.5486 -1.3357 -1.3357 -1.2184 -1.2184 -1.0249 -1.0249 1.7551 1.7551 2.1383 2.1383 2.1821 2.1821 2.3965 2.3965 2.5630 2.5630 2.8252 2.8252 4.4795 4.4795 4.5349 4.5349 7.6474 7.6474 7.7979 7.7979 8.4957 8.4957 8.6019 8.6019 9.6701 9.6701 10.4254 10.4254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4004 0.1872 ( 14786 PWs) bands (ev): -17.8967 -17.8967 -17.8906 -17.8906 -14.7069 -14.7069 -14.5984 -14.5984 -14.3089 -14.3089 -14.2345 -14.2345 -8.4251 -8.4251 -8.4184 -8.4184 -3.5380 -3.5380 -3.3722 -3.3722 -2.7617 -2.7617 -2.5494 -2.5494 -2.2857 -2.2857 -2.0511 -2.0511 -1.9465 -1.9465 -1.7345 -1.7345 -1.5866 -1.5866 -1.4688 -1.4688 -1.1620 -1.1620 -0.9985 -0.9985 1.8640 1.8640 2.0276 2.0276 2.2642 2.2642 2.3446 2.3446 2.6451 2.6451 2.7731 2.7731 4.4813 4.4813 4.5122 4.5122 7.6968 7.6968 7.7738 7.7738 8.5424 8.5424 8.5921 8.5921 9.9656 9.9656 10.5402 10.5402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3996 0.0000 ( 14777 PWs) bands (ev): -17.9028 -17.9028 -17.8887 -17.8887 -14.6522 -14.6522 -14.4982 -14.4982 -14.3871 -14.3871 -14.3132 -14.3132 -8.4386 -8.4386 -8.4139 -8.4139 -3.5852 -3.5852 -3.3062 -3.3062 -2.7373 -2.7373 -2.4576 -2.4576 -2.3396 -2.3396 -2.1109 -2.1109 -1.9256 -1.9256 -1.7408 -1.7408 -1.5436 -1.5436 -1.3727 -1.3727 -1.2003 -1.2003 -1.0849 -1.0849 1.8613 1.8613 2.1892 2.1892 2.2434 2.2434 2.3513 2.3513 2.5512 2.5512 2.6765 2.6765 4.4989 4.4989 4.5402 4.5402 7.5909 7.5909 7.7748 7.7748 8.4244 8.4244 8.5721 8.5721 9.6114 9.6114 10.4581 10.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3996 0.1872 ( 14774 PWs) bands (ev): -17.8993 -17.8993 -17.8922 -17.8922 -14.6220 -14.6220 -14.5499 -14.5499 -14.3556 -14.3556 -14.3236 -14.3236 -8.4321 -8.4321 -8.4197 -8.4197 -3.5004 -3.5004 -3.3583 -3.3583 -2.6790 -2.6790 -2.5401 -2.5401 -2.2982 -2.2982 -2.0739 -2.0739 -1.9896 -1.9896 -1.8420 -1.8420 -1.4692 -1.4692 -1.3942 -1.3942 -1.1881 -1.1881 -1.1156 -1.1156 1.9548 1.9548 2.1079 2.1079 2.2777 2.2777 2.3256 2.3256 2.5895 2.5895 2.6518 2.6518 4.4997 4.4997 4.5209 4.5209 7.6601 7.6601 7.7555 7.7555 8.4638 8.4638 8.5401 8.5401 9.9492 9.9492 10.5529 10.5529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1996-0.0000 ( 14806 PWs) bands (ev): -17.9338 -17.9338 -17.9105 -17.9105 -14.4748 -14.4748 -14.4653 -14.4653 -14.4637 -14.4637 -14.4012 -14.4012 -8.3266 -8.3266 -8.2793 -8.2793 -3.5437 -3.5437 -3.2451 -3.2451 -2.6827 -2.6827 -2.4502 -2.4502 -2.3898 -2.3898 -2.2431 -2.2431 -2.1284 -2.1284 -1.9431 -1.9431 -1.7923 -1.7923 -1.3615 -1.3615 -1.1772 -1.1772 -0.9671 -0.9671 1.9322 1.9322 2.1625 2.1625 2.1700 2.1700 2.3324 2.3324 2.4157 2.4157 2.7181 2.7181 4.5513 4.5513 4.7115 4.7115 8.2152 8.2152 8.4215 8.4215 8.6737 8.6737 8.7688 8.7688 9.2806 9.2806 10.4889 10.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1996 0.1872 ( 14803 PWs) bands (ev): -17.9280 -17.9280 -17.9163 -17.9163 -14.4724 -14.4724 -14.4677 -14.4677 -14.4483 -14.4483 -14.4171 -14.4171 -8.3142 -8.3142 -8.2906 -8.2906 -3.4589 -3.4589 -3.3071 -3.3071 -2.6246 -2.6246 -2.4919 -2.4919 -2.4149 -2.4149 -2.3574 -2.3574 -2.0539 -2.0539 -1.9571 -1.9571 -1.6695 -1.6695 -1.4511 -1.4511 -1.1352 -1.1352 -1.0378 -1.0378 1.9997 1.9997 2.1146 2.1146 2.1738 2.1738 2.2390 2.2390 2.5451 2.5451 2.6754 2.6754 4.5856 4.5856 4.6655 4.6655 8.3676 8.3676 8.4827 8.4827 8.6083 8.6083 8.6474 8.6474 9.6744 9.6744 10.3892 10.3892 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 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 = 0.4000 0.0007-0.0000 ( 14806 PWs) bands (ev): -17.9157 -17.9157 -17.9013 -17.9013 -14.7430 -14.7430 -14.4868 -14.4868 -14.3954 -14.3954 -14.1997 -14.1997 -8.3526 -8.3526 -8.3155 -8.3155 -3.6209 -3.6209 -3.3715 -3.3715 -2.8456 -2.8456 -2.6525 -2.6525 -2.3958 -2.3958 -1.9947 -1.9947 -1.8801 -1.8801 -1.7857 -1.7857 -1.5949 -1.5949 -1.3633 -1.3633 -1.2556 -1.2556 -0.9279 -0.9279 1.8388 1.8388 2.0980 2.0980 2.1938 2.1938 2.4022 2.4022 2.4266 2.4266 2.7806 2.7806 4.4812 4.4812 4.6326 4.6326 7.5144 7.5144 7.9652 7.9652 9.0507 9.0507 9.0923 9.0923 9.9685 9.9685 10.5569 10.5569 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 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 = 0.4000 0.0007 0.1872 ( 14805 PWs) bands (ev): -17.9121 -17.9121 -17.9049 -17.9049 -14.7006 -14.7006 -14.5908 -14.5908 -14.3067 -14.3067 -14.2271 -14.2271 -8.3431 -8.3431 -8.3246 -8.3246 -3.5538 -3.5538 -3.4142 -3.4142 -2.8195 -2.8195 -2.6834 -2.6834 -2.2825 -2.2825 -2.0841 -2.0841 -1.9483 -1.9483 -1.8321 -1.8321 -1.5636 -1.5636 -1.4149 -1.4149 -1.1402 -1.1402 -0.9961 -0.9961 1.9336 1.9336 2.0918 2.0918 2.1814 2.1814 2.2945 2.2945 2.5610 2.5610 2.7175 2.7175 4.5000 4.5000 4.5756 4.5756 7.6407 7.6407 7.8666 7.8666 9.0859 9.0859 9.1129 9.1129 10.3055 10.3055 10.5887 10.5887 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 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 = 0.4000 0.2007-0.0000 ( 14777 PWs) bands (ev): -17.8998 -17.8998 -17.8876 -17.8876 -14.7494 -14.7494 -14.5031 -14.5031 -14.3870 -14.3870 -14.2088 -14.2088 -8.4284 -8.4284 -8.4151 -8.4151 -3.5704 -3.5704 -3.3805 -3.3805 -2.7475 -2.7475 -2.5558 -2.5558 -2.3335 -2.3335 -2.1360 -2.1360 -1.9018 -1.9018 -1.6432 -1.6432 -1.5486 -1.5486 -1.3357 -1.3357 -1.2184 -1.2184 -1.0249 -1.0249 1.7552 1.7552 2.1383 2.1383 2.1821 2.1821 2.3965 2.3965 2.5630 2.5630 2.8252 2.8252 4.4795 4.4795 4.5349 4.5349 7.6473 7.6473 7.7979 7.7979 8.4957 8.4957 8.6019 8.6019 9.6701 9.6701 10.4254 10.4254 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 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 = 0.4000 0.2007 0.1872 ( 14786 PWs) bands (ev): -17.8967 -17.8967 -17.8906 -17.8906 -14.7069 -14.7069 -14.5984 -14.5984 -14.3089 -14.3089 -14.2345 -14.2345 -8.4251 -8.4251 -8.4184 -8.4184 -3.5380 -3.5380 -3.3722 -3.3722 -2.7617 -2.7617 -2.5494 -2.5494 -2.2857 -2.2857 -2.0511 -2.0511 -1.9466 -1.9466 -1.7345 -1.7345 -1.5866 -1.5866 -1.4688 -1.4688 -1.1620 -1.1620 -0.9985 -0.9985 1.8640 1.8640 2.0276 2.0276 2.2642 2.2642 2.3446 2.3446 2.6451 2.6451 2.7731 2.7731 4.4813 4.4813 4.5122 4.5122 7.6968 7.6968 7.7738 7.7738 8.5425 8.5425 8.5921 8.5921 9.9656 9.9656 10.5402 10.5402 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 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 = 0.4000 0.4007-0.0000 ( 14804 PWs) bands (ev): -17.8764 -17.8764 -17.8665 -17.8665 -14.6662 -14.6662 -14.5250 -14.5250 -14.3734 -14.3734 -14.3246 -14.3246 -8.5670 -8.5670 -8.5482 -8.5482 -3.6157 -3.6157 -3.2939 -3.2939 -2.6070 -2.6070 -2.4114 -2.4114 -2.2981 -2.2981 -2.0829 -2.0829 -1.7625 -1.7625 -1.5707 -1.5707 -1.5410 -1.5410 -1.3142 -1.3142 -1.2651 -1.2651 -1.1400 -1.1400 1.7538 1.7538 2.1917 2.1917 2.2861 2.2861 2.4373 2.4373 2.6881 2.6881 2.7158 2.7158 4.3137 4.3137 4.5829 4.5829 7.5331 7.5331 7.5505 7.5505 7.6173 7.6173 7.9974 7.9974 8.9767 8.9767 10.7078 10.8323 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 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 = 0.4000 0.4007 0.1872 ( 14767 PWs) bands (ev): -17.8739 -17.8739 -17.8690 -17.8690 -14.6365 -14.6365 -14.5683 -14.5683 -14.3536 -14.3536 -14.3315 -14.3315 -8.5625 -8.5625 -8.5531 -8.5531 -3.5262 -3.5262 -3.3397 -3.3397 -2.5497 -2.5497 -2.4610 -2.4610 -2.2133 -2.2133 -2.0295 -2.0295 -1.9572 -1.9572 -1.7014 -1.7014 -1.4774 -1.4774 -1.3240 -1.3240 -1.2419 -1.2419 -1.1514 -1.1514 1.9080 1.9080 2.1557 2.1557 2.2647 2.2647 2.3899 2.3899 2.7008 2.7008 2.7149 2.7149 4.3744 4.3744 4.5083 4.5083 7.5582 7.5582 7.5884 7.5884 7.6889 7.6889 7.9046 7.9046 9.3648 9.3648 10.2141 10.2141 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 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 = 0.4000-0.3993-0.0000 ( 14796 PWs) bands (ev): -17.8782 -17.8782 -17.8674 -17.8674 -14.5375 -14.5375 -14.5217 -14.5217 -14.4580 -14.4580 -14.3734 -14.3734 -8.5705 -8.5705 -8.5495 -8.5495 -3.6322 -3.6322 -3.2449 -3.2449 -2.6538 -2.6538 -2.2727 -2.2727 -2.2307 -2.2307 -2.0350 -2.0350 -1.8033 -1.8033 -1.7592 -1.7592 -1.6184 -1.6184 -1.3782 -1.3782 -1.1952 -1.1952 -1.0715 -1.0715 1.8447 1.8447 2.1069 2.1069 2.2901 2.2901 2.5350 2.5350 2.5393 2.5393 2.7605 2.7605 4.3124 4.3124 4.5919 4.5919 7.4420 7.4420 7.5207 7.5207 7.6387 7.6387 8.0029 8.0029 8.9916 8.9916 10.6693 10.6694 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 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 = 0.4000-0.3993 0.1872 ( 14772 PWs) bands (ev): -17.8755 -17.8755 -17.8701 -17.8701 -14.5336 -14.5336 -14.5256 -14.5256 -14.4372 -14.4372 -14.3950 -14.3950 -8.5651 -8.5651 -8.5547 -8.5547 -3.5180 -3.5180 -3.3226 -3.3226 -2.5337 -2.5337 -2.3145 -2.3145 -2.2741 -2.2741 -2.1383 -2.1383 -1.9098 -1.9098 -1.7403 -1.7403 -1.5137 -1.5137 -1.3546 -1.3546 -1.1977 -1.1977 -1.1342 -1.1342 1.9773 1.9773 2.1710 2.1710 2.1994 2.1994 2.3460 2.3460 2.6788 2.6788 2.7456 2.7456 4.3753 4.3753 4.5138 4.5138 7.5504 7.5504 7.6015 7.6015 7.6163 7.6163 7.8870 7.8870 9.3688 9.3688 10.1902 10.1902 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 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 = 0.4000-0.1993-0.0000 ( 14777 PWs) bands (ev): -17.9028 -17.9028 -17.8887 -17.8887 -14.6522 -14.6522 -14.4982 -14.4982 -14.3871 -14.3871 -14.3132 -14.3132 -8.4386 -8.4386 -8.4139 -8.4139 -3.5852 -3.5852 -3.3062 -3.3062 -2.7373 -2.7373 -2.4576 -2.4576 -2.3396 -2.3396 -2.1109 -2.1109 -1.9256 -1.9256 -1.7408 -1.7408 -1.5436 -1.5436 -1.3727 -1.3727 -1.2003 -1.2003 -1.0849 -1.0849 1.8613 1.8613 2.1892 2.1892 2.2434 2.2434 2.3513 2.3513 2.5513 2.5513 2.6765 2.6765 4.4989 4.4989 4.5402 4.5402 7.5909 7.5909 7.7748 7.7748 8.4244 8.4244 8.5721 8.5721 9.6114 9.6114 10.4581 10.4581 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 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 = 0.4000-0.1993 0.1872 ( 14774 PWs) bands (ev): -17.8993 -17.8993 -17.8922 -17.8922 -14.6220 -14.6220 -14.5499 -14.5499 -14.3556 -14.3556 -14.3236 -14.3236 -8.4321 -8.4321 -8.4197 -8.4197 -3.5004 -3.5004 -3.3583 -3.3583 -2.6789 -2.6789 -2.5400 -2.5400 -2.2982 -2.2982 -2.0739 -2.0739 -1.9896 -1.9896 -1.8420 -1.8420 -1.4692 -1.4692 -1.3942 -1.3942 -1.1881 -1.1881 -1.1156 -1.1156 1.9548 1.9548 2.1079 2.1079 2.2777 2.2777 2.3256 2.3256 2.5895 2.5895 2.6517 2.6517 4.4997 4.4997 4.5209 4.5209 7.6601 7.6601 7.7555 7.7555 8.4638 8.4638 8.5401 8.5401 9.9492 9.9492 10.5529 10.5529 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 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 5.4491 ev ! total energy = -277.52709140 Ry Harris-Foulkes estimate = -277.52709140 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.08099966 Ry hartree contribution = 78.35506583 Ry xc contribution = -64.12306705 Ry ewald contribution = -187.67809051 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CsClO2.save init_run : 3.00s CPU 3.32s WALL ( 1 calls) electrons : 147.69s CPU 149.87s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.57s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 127.44s CPU 129.20s WALL ( 14 calls) sum_band : 16.56s CPU 16.68s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 3.64s CPU 3.67s WALL ( 15 calls) mix_rho : 0.11s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.83s WALL ( 754 calls) cegterg : 113.43s CPU 114.29s WALL ( 364 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.10s WALL ( 364 calls) addusdens : 0.78s CPU 0.79s WALL ( 14 calls) Called by *egterg: h_psi : 77.55s CPU 78.07s WALL ( 1768 calls) s_psi : 4.83s CPU 4.87s WALL ( 1768 calls) g_psi : 0.25s CPU 0.24s WALL ( 1378 calls) cdiaghg : 16.00s CPU 16.26s WALL ( 1742 calls) cegterg:over : 5.28s CPU 5.28s WALL ( 1378 calls) cegterg:upda : 5.54s CPU 5.53s WALL ( 1378 calls) cegterg:last : 1.69s CPU 1.69s WALL ( 376 calls) cdiaghg:chol : 0.98s CPU 0.97s WALL ( 1742 calls) cdiaghg:inve : 0.64s CPU 0.65s WALL ( 1742 calls) cdiaghg:para : 1.03s CPU 1.12s WALL ( 3484 calls) Called by h_psi: h_psi:vloc : 63.83s CPU 64.26s WALL ( 1768 calls) h_psi:vnl : 13.46s CPU 13.50s WALL ( 1768 calls) add_vuspsi : 7.62s CPU 7.57s WALL ( 1768 calls) General routines calbec : 7.78s CPU 7.90s WALL ( 2132 calls) fft : 0.20s CPU 0.18s WALL ( 449 calls) ffts : 0.04s CPU 0.05s WALL ( 116 calls) fftw : 71.16s CPU 71.83s WALL ( 330572 calls) interpolate : 0.10s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 20.98s CPU 21.41s WALL ( 331137 calls) PWSCF : 2m35.70s CPU 2m41.11s WALL This run was terminated on: 17: 2:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=