Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:44 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 23 6 6001 947 141 Max 81 24 7 6007 972 149 Sum 5787 1705 489 432241 69003 10425 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 1584.7163 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 6 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 7.897165 celldm(2)= 1.828428 celldm(3)= 1.968892 celldm(4)= -0.428777 celldm(5)= -0.093587 celldm(6)= -0.060526 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.110667 1.825076 0.000000 ) a(3) = ( -0.184263 -0.856940 1.763019 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.060637 0.133989 ) b(2) = ( 0.000000 0.547922 0.266325 ) b(3) = ( 0.000000 0.000000 0.567209 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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. # 4 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. # 5 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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. # 6 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1890696), wk = 0.0444444 k( 3) = ( 0.0000000 0.1826408 0.0887752), wk = 0.0444444 k( 4) = ( 0.0000000 0.1826408 0.2778448), wk = 0.0444444 k( 5) = ( 0.0000000 0.1826408 -0.1002945), wk = 0.0444444 k( 6) = ( 0.2000000 0.0121274 0.0267978), wk = 0.0444444 k( 7) = ( 0.2000000 0.0121274 0.2158674), wk = 0.0444444 k( 8) = ( 0.2000000 0.0121274 -0.1622718), wk = 0.0444444 k( 9) = ( 0.2000000 0.1947682 0.1155729), wk = 0.0444444 k( 10) = ( 0.2000000 0.1947682 0.3046425), wk = 0.0444444 k( 11) = ( 0.2000000 0.1947682 -0.0734967), wk = 0.0444444 k( 12) = ( 0.2000000 -0.1705134 -0.0619774), wk = 0.0444444 k( 13) = ( 0.2000000 -0.1705134 0.1270922), wk = 0.0444444 k( 14) = ( 0.2000000 -0.1705134 -0.2510470), wk = 0.0444444 k( 15) = ( 0.4000000 0.0242548 0.0535956), wk = 0.0444444 k( 16) = ( 0.4000000 0.0242548 0.2426652), wk = 0.0444444 k( 17) = ( 0.4000000 0.0242548 -0.1354740), wk = 0.0444444 k( 18) = ( 0.4000000 0.2068957 0.1423707), wk = 0.0444444 k( 19) = ( 0.4000000 0.2068957 0.3314403), wk = 0.0444444 k( 20) = ( 0.4000000 0.2068957 -0.0466989), wk = 0.0444444 k( 21) = ( 0.4000000 -0.1583860 -0.0351796), wk = 0.0444444 k( 22) = ( 0.4000000 -0.1583860 0.1538900), wk = 0.0444444 k( 23) = ( 0.4000000 -0.1583860 -0.2242492), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 -0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 432241 G-vectors FFT dimensions: ( 64, 120, 125) Smooth grid: 69003 G-vectors FFT dimensions: ( 36, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 258, 74) NL pseudopotentials 0.39 Mb ( 129, 198) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 6002) G-vector shells 0.05 Mb ( 5946) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 258, 296) Each subspace H/S matrix 0.04 Mb ( 49, 49) Each matrix 0.45 Mb ( 198, 2, 74) Arrays for rho mixing 1.88 Mb ( 15360, 8) Initial potential from superposition of free atoms starting charge 61.99582, renormalised to 62.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 78.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 15.4 secs total energy = -304.08096365 Ry Harris-Foulkes estimate = -305.32173842 Ry estimated scf accuracy < 1.91471059 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 3.1 total cpu time spent up to now is 21.8 secs total energy = -304.42371223 Ry Harris-Foulkes estimate = -304.94622921 Ry estimated scf accuracy < 0.92889628 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.3 total cpu time spent up to now is 28.2 secs total energy = -304.65078895 Ry Harris-Foulkes estimate = -304.70341761 Ry estimated scf accuracy < 0.10477487 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 4.7 total cpu time spent up to now is 34.8 secs total energy = -304.67083001 Ry Harris-Foulkes estimate = -304.68532055 Ry estimated scf accuracy < 0.03167609 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 3.8 total cpu time spent up to now is 40.8 secs total energy = -304.67772147 Ry Harris-Foulkes estimate = -304.67883377 Ry estimated scf accuracy < 0.00232148 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-06, avg # of iterations = 5.1 total cpu time spent up to now is 48.4 secs total energy = -304.67842576 Ry Harris-Foulkes estimate = -304.67852230 Ry estimated scf accuracy < 0.00020023 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-07, avg # of iterations = 2.1 total cpu time spent up to now is 53.6 secs total energy = -304.67846944 Ry Harris-Foulkes estimate = -304.67847275 Ry estimated scf accuracy < 0.00000991 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 4.0 total cpu time spent up to now is 60.8 secs total energy = -304.67847385 Ry Harris-Foulkes estimate = -304.67847527 Ry estimated scf accuracy < 0.00000323 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 2.2 total cpu time spent up to now is 66.0 secs total energy = -304.67847439 Ry Harris-Foulkes estimate = -304.67847449 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 3.0 total cpu time spent up to now is 72.4 secs total energy = -304.67847448 Ry Harris-Foulkes estimate = -304.67847449 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 78.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8641 PWs) bands (ev): -19.7778 -19.7778 -19.6653 -19.6653 -17.4367 -17.4367 -17.3507 -17.3507 -10.1064 -10.1064 -9.8322 -9.8322 -9.6014 -9.6014 -9.2570 -9.2570 -8.4323 -8.4323 -8.3411 -8.3411 -6.2680 -6.2680 -6.0405 -6.0405 -5.7376 -5.7376 -5.6465 -5.6465 -5.1733 -5.1733 -5.0782 -5.0782 -4.8897 -4.8897 -4.1658 -4.1658 -3.7259 -3.7259 -3.5687 -3.5687 -3.5586 -3.5586 -1.0992 -1.0992 -0.3597 -0.3597 -0.3283 -0.3283 0.2145 0.2145 0.4245 0.4245 0.5212 0.5212 0.9305 0.9305 1.2150 1.2150 1.5057 1.5057 2.0664 2.0664 4.9948 4.9948 5.9519 5.9519 6.1200 6.1200 7.4804 7.4804 7.6794 7.6794 8.0378 8.0378 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 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 0.1891 ( 8639 PWs) bands (ev): -19.7714 -19.7714 -19.6720 -19.6720 -17.4408 -17.4408 -17.3464 -17.3464 -10.0981 -10.0981 -9.8798 -9.8798 -9.5346 -9.5346 -9.2680 -9.2680 -8.4314 -8.4314 -8.3504 -8.3504 -6.4069 -6.4069 -5.8633 -5.8633 -5.7384 -5.7384 -5.6782 -5.6782 -5.1650 -5.1650 -5.0785 -5.0785 -4.8872 -4.8872 -4.3069 -4.3069 -3.6243 -3.6243 -3.6091 -3.6091 -3.5047 -3.5047 -0.9005 -0.9005 -0.4121 -0.4121 -0.2780 -0.2780 -0.0300 -0.0300 0.2554 0.2554 0.6813 0.6813 1.0157 1.0157 1.1387 1.1387 1.4737 1.4737 2.0816 2.0816 5.2838 5.2838 5.9290 5.9290 6.1937 6.1937 7.2390 7.2390 7.6194 7.6194 8.0865 8.0866 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 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 0.1826 0.0888 ( 8634 PWs) bands (ev): -19.7771 -19.7771 -19.6659 -19.6659 -17.4379 -17.4379 -17.3499 -17.3499 -10.1020 -10.1020 -9.8458 -9.8458 -9.5354 -9.5354 -9.3042 -9.3042 -8.4716 -8.4716 -8.3195 -8.3195 -6.2866 -6.2866 -6.0382 -6.0382 -5.7353 -5.7353 -5.6340 -5.6340 -5.1700 -5.1700 -5.0771 -5.0771 -4.8896 -4.8896 -4.1852 -4.1852 -3.6986 -3.6986 -3.5669 -3.5669 -3.5489 -3.5489 -0.9526 -0.9526 -0.3912 -0.3912 -0.3221 -0.3221 0.1313 0.1313 0.3438 0.3438 0.4195 0.4195 1.0056 1.0056 1.1629 1.1629 1.4936 1.4936 2.0918 2.0918 5.4354 5.4354 5.8071 5.8071 6.2587 6.2587 7.0392 7.0392 7.7609 7.7609 7.9818 7.9818 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 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 0.1826 0.2778 ( 8637 PWs) bands (ev): -19.7712 -19.7712 -19.6721 -19.6721 -17.4423 -17.4423 -17.3453 -17.3453 -10.1101 -10.1101 -9.8694 -9.8694 -9.5060 -9.5060 -9.2757 -9.2757 -8.4652 -8.4652 -8.3415 -8.3415 -6.4025 -6.4025 -5.8818 -5.8818 -5.7380 -5.7380 -5.6731 -5.6731 -5.1637 -5.1637 -5.0777 -5.0777 -4.8871 -4.8871 -4.3182 -4.3182 -3.6223 -3.6223 -3.5666 -3.5666 -3.5106 -3.5106 -0.8146 -0.8146 -0.4206 -0.4206 -0.2778 -0.2778 -0.1529 -0.1529 0.2575 0.2575 0.6273 0.6273 1.0316 1.0316 1.1543 1.1543 1.4877 1.4877 2.0918 2.0918 5.4673 5.4673 5.9468 5.9468 6.2232 6.2232 7.0167 7.0167 7.5485 7.5485 8.3089 8.3089 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 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 0.1826-0.1003 ( 8656 PWs) bands (ev): -19.7717 -19.7717 -19.6716 -19.6716 -17.4425 -17.4425 -17.3451 -17.3451 -10.1235 -10.1235 -9.8517 -9.8517 -9.5458 -9.5458 -9.2322 -9.2322 -8.4390 -8.4390 -8.3732 -8.3732 -6.3893 -6.3893 -5.8778 -5.8778 -5.7493 -5.7493 -5.6832 -5.6832 -5.1643 -5.1643 -5.0781 -5.0781 -4.8875 -4.8875 -4.3267 -4.3267 -3.6117 -3.6117 -3.5680 -3.5680 -3.5081 -3.5081 -0.9292 -0.9292 -0.4419 -0.4419 -0.2708 -0.2708 -0.0812 -0.0812 0.3672 0.3672 0.6116 0.6116 1.0188 1.0188 1.1784 1.1784 1.5143 1.5143 2.0754 2.0754 5.2575 5.2575 5.9810 5.9810 6.1397 6.1397 7.2396 7.2396 7.7818 7.7818 8.2258 8.2258 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 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 0.0121 0.0268 ( 8625 PWs) bands (ev): -19.7694 -19.7694 -19.6631 -19.6631 -17.4348 -17.4348 -17.3471 -17.3471 -10.1042 -10.1042 -9.8302 -9.8302 -9.4839 -9.4839 -9.2285 -9.2285 -8.4480 -8.4480 -8.3427 -8.3427 -6.2783 -6.2783 -6.0471 -6.0471 -5.7003 -5.7003 -5.6221 -5.6221 -5.1797 -5.1797 -5.0196 -5.0196 -4.8909 -4.8909 -4.1479 -4.1479 -3.7719 -3.7719 -3.7477 -3.7477 -3.5636 -3.5636 -1.0482 -1.0482 -0.5229 -0.5229 -0.3296 -0.3296 0.1630 0.1630 0.2471 0.2471 0.4399 0.4399 0.8706 0.8706 1.0674 1.0674 1.2205 1.2205 1.5625 1.5625 5.6312 5.6312 5.9822 5.9822 6.1068 6.1068 7.2588 7.2588 8.2539 8.2539 8.6690 8.6690 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 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 0.0121 0.2159 ( 8623 PWs) bands (ev): -19.7628 -19.7628 -19.6700 -19.6700 -17.4388 -17.4388 -17.3429 -17.3429 -10.0997 -10.0997 -9.8651 -9.8651 -9.4220 -9.4220 -9.2414 -9.2414 -8.4352 -8.4352 -8.3662 -8.3662 -6.4061 -6.4061 -5.8674 -5.8674 -5.7305 -5.7305 -5.6400 -5.6400 -5.1724 -5.1724 -5.0207 -5.0207 -4.8886 -4.8886 -4.2924 -4.2924 -3.7599 -3.7599 -3.6438 -3.6438 -3.5607 -3.5607 -0.9043 -0.9043 -0.4586 -0.4586 -0.3683 -0.3683 -0.0398 -0.0398 0.1999 0.1999 0.4926 0.4926 0.9325 0.9325 1.0207 1.0207 1.2562 1.2562 1.4932 1.4932 5.7506 5.7506 5.9548 5.9548 6.1610 6.1610 7.6694 7.6694 7.9740 7.9740 8.3251 8.3251 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 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 0.0121-0.1623 ( 8626 PWs) bands (ev): -19.7635 -19.7635 -19.6694 -19.6694 -17.4389 -17.4389 -17.3427 -17.3427 -10.0981 -10.0981 -9.8686 -9.8686 -9.4340 -9.4340 -9.2296 -9.2296 -8.4463 -8.4463 -8.3514 -8.3514 -6.4039 -6.4039 -5.8790 -5.8790 -5.7124 -5.7124 -5.6427 -5.6427 -5.1737 -5.1737 -5.0210 -5.0210 -4.8896 -4.8896 -4.2882 -4.2882 -3.7266 -3.7266 -3.6441 -3.6441 -3.6093 -3.6093 -0.8852 -0.8852 -0.5411 -0.5411 -0.2643 -0.2643 -0.1237 -0.1237 0.1992 0.1992 0.4879 0.4879 0.9524 0.9524 1.0435 1.0435 1.2583 1.2583 1.5275 1.5275 5.7415 5.7415 5.9695 5.9695 6.1753 6.1753 7.4141 7.4141 7.9958 7.9958 8.5878 8.5878 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 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 0.1948 0.1156 ( 8622 PWs) bands (ev): -19.7688 -19.7688 -19.6636 -19.6636 -17.4353 -17.4353 -17.3470 -17.3470 -10.0976 -10.0976 -9.8415 -9.8415 -9.4264 -9.4264 -9.2802 -9.2802 -8.4525 -8.4525 -8.3424 -8.3424 -6.2930 -6.2930 -6.0432 -6.0432 -5.7010 -5.7010 -5.6116 -5.6116 -5.1787 -5.1787 -5.0196 -5.0196 -4.8905 -4.8905 -4.1599 -4.1599 -3.7747 -3.7747 -3.7359 -3.7359 -3.5502 -3.5502 -0.9738 -0.9738 -0.5087 -0.5087 -0.3891 -0.3891 0.1667 0.1667 0.2214 0.2214 0.4277 0.4277 0.8795 0.8795 1.0327 1.0327 1.2652 1.2652 1.4806 1.4806 5.7499 5.7499 5.8496 5.8496 6.2592 6.2592 7.7137 7.7137 7.9944 7.9944 8.3848 8.3848 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 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 0.1948 0.3046 ( 8636 PWs) bands (ev): -19.7627 -19.7627 -19.6701 -19.6701 -17.4396 -17.4396 -17.3424 -17.3424 -10.0961 -10.0961 -9.8695 -9.8695 -9.4128 -9.4128 -9.2398 -9.2398 -8.4556 -8.4556 -8.3583 -8.3583 -6.4050 -6.4050 -5.8788 -5.8788 -5.7273 -5.7273 -5.6340 -5.6340 -5.1723 -5.1723 -5.0203 -5.0203 -4.8880 -4.8880 -4.2988 -4.2988 -3.7559 -3.7559 -3.6477 -3.6477 -3.5456 -3.5456 -0.8420 -0.8420 -0.5321 -0.5321 -0.3217 -0.3217 -0.0941 -0.0941 0.1799 0.1799 0.4675 0.4675 0.9214 0.9214 1.0663 1.0663 1.2306 1.2306 1.5328 1.5328 5.8020 5.8020 5.9827 5.9827 6.1885 6.1885 7.6914 7.6914 8.0147 8.0147 8.1795 8.1795 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 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 0.1948-0.0735 ( 8634 PWs) bands (ev): -19.7638 -19.7638 -19.6689 -19.6689 -17.4397 -17.4397 -17.3422 -17.3422 -10.1151 -10.1151 -9.8507 -9.8507 -9.4400 -9.4400 -9.2131 -9.2131 -8.4337 -8.4337 -8.3754 -8.3754 -6.3878 -6.3878 -5.8874 -5.8874 -5.7270 -5.7270 -5.6419 -5.6419 -5.1741 -5.1741 -5.0201 -5.0201 -4.8893 -4.8893 -4.3087 -4.3087 -3.7125 -3.7125 -3.6441 -3.6441 -3.5893 -3.5893 -0.9224 -0.9224 -0.5955 -0.5955 -0.2639 -0.2639 -0.0679 -0.0679 0.1891 0.1891 0.5049 0.5049 0.8959 0.8959 1.1303 1.1303 1.2647 1.2647 1.5509 1.5509 5.7390 5.7390 5.9415 5.9415 6.1634 6.1634 7.4179 7.4179 8.1540 8.1540 8.3780 8.3780 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 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 = 0.2000-0.1705-0.0620 ( 8617 PWs) bands (ev): -19.7688 -19.7688 -19.6636 -19.6636 -17.4359 -17.4359 -17.3464 -17.3464 -10.0977 -10.0977 -9.8424 -9.8424 -9.4309 -9.4309 -9.2593 -9.2593 -8.4885 -8.4885 -8.3246 -8.3246 -6.2963 -6.2963 -6.0446 -6.0446 -5.6947 -5.6947 -5.6142 -5.6142 -5.1768 -5.1768 -5.0204 -5.0204 -4.8911 -4.8911 -4.1646 -4.1646 -3.8032 -3.8032 -3.7082 -3.7082 -3.5577 -3.5577 -0.8917 -0.8917 -0.4484 -0.4484 -0.3575 -0.3575 0.0612 0.0612 0.1820 0.1820 0.4089 0.4089 0.8214 0.8214 1.0345 1.0345 1.2782 1.2782 1.5350 1.5350 5.8079 5.8079 5.8641 5.8641 6.2395 6.2395 7.3631 7.3631 7.9400 7.9400 8.3640 8.3640 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 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 = 0.2000-0.1705 0.1271 ( 8638 PWs) bands (ev): -19.7631 -19.7631 -19.6696 -19.6696 -17.4403 -17.4403 -17.3417 -17.3417 -10.1169 -10.1169 -9.8491 -9.8491 -9.4286 -9.4286 -9.2064 -9.2064 -8.4563 -8.4563 -8.3755 -8.3755 -6.3908 -6.3908 -5.8825 -5.8825 -5.7385 -5.7385 -5.6412 -5.6412 -5.1721 -5.1721 -5.0204 -5.0204 -4.8889 -4.8889 -4.3067 -4.3067 -3.7686 -3.7686 -3.6313 -3.6313 -3.5453 -3.5453 -0.8296 -0.8296 -0.4719 -0.4719 -0.3252 -0.3252 -0.1119 -0.1119 0.1303 0.1303 0.4863 0.4863 0.8740 0.8740 1.0972 1.0972 1.2501 1.2501 1.5806 1.5806 5.7872 5.7872 5.9685 5.9685 6.1027 6.1027 7.3493 7.3493 8.0128 8.0128 8.3527 8.3527 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 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 = 0.2000-0.1705-0.2510 ( 8630 PWs) bands (ev): -19.7632 -19.7632 -19.6695 -19.6695 -17.4403 -17.4403 -17.3417 -17.3417 -10.1127 -10.1127 -9.8577 -9.8577 -9.3868 -9.3868 -9.2543 -9.2543 -8.4666 -8.4666 -8.3536 -8.3536 -6.3988 -6.3988 -5.8941 -5.8941 -5.7134 -5.7134 -5.6415 -5.6415 -5.1724 -5.1724 -5.0211 -5.0211 -4.8897 -4.8897 -4.3048 -4.3048 -3.7248 -3.7248 -3.6597 -3.6597 -3.5724 -3.5724 -0.7700 -0.7700 -0.4871 -0.4871 -0.3071 -0.3071 -0.2004 -0.2004 0.1673 0.1673 0.4999 0.4999 0.8809 0.8809 1.0821 1.0821 1.2592 1.2592 1.5355 1.5355 5.7989 5.7989 5.8857 5.8857 6.1925 6.1925 7.6639 7.6639 7.8695 7.8695 8.0455 8.0455 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 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 0.0243 0.0536 ( 8606 PWs) bands (ev): -19.7554 -19.7554 -19.6599 -19.6599 -17.4317 -17.4317 -17.3413 -17.3413 -10.1014 -10.1014 -9.8268 -9.8268 -9.2665 -9.2665 -9.1828 -9.1828 -8.4871 -8.4871 -8.3423 -8.3423 -6.2893 -6.2893 -6.0631 -6.0631 -5.6767 -5.6767 -5.5493 -5.5493 -5.1909 -5.1909 -4.9110 -4.9110 -4.8833 -4.8833 -4.1236 -4.1236 -3.9362 -3.9362 -3.8772 -3.8772 -3.6441 -3.6441 -1.0433 -1.0433 -0.8068 -0.8068 -0.5102 -0.5102 -0.4044 -0.4044 0.1467 0.1467 0.3220 0.3220 0.4656 0.4656 1.1423 1.1423 1.1785 1.1785 1.7852 1.7852 5.2569 5.2569 5.9970 5.9970 6.0999 6.0999 7.4227 7.4227 8.2126 8.2126 8.4058 8.4058 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 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 0.0243 0.2427 ( 8610 PWs) bands (ev): -19.7490 -19.7490 -19.6666 -19.6666 -17.4357 -17.4357 -17.3370 -17.3370 -10.0983 -10.0983 -9.8550 -9.8550 -9.2164 -9.2164 -9.1893 -9.1893 -8.4593 -8.4593 -8.3795 -8.3795 -6.4039 -6.4039 -5.8863 -5.8863 -5.7217 -5.7217 -5.5591 -5.5591 -5.1863 -5.1863 -4.9109 -4.9109 -4.8849 -4.8849 -4.2662 -4.2662 -3.9132 -3.9132 -3.7672 -3.7672 -3.6722 -3.6722 -0.9922 -0.9922 -0.8186 -0.8186 -0.5160 -0.5160 -0.3496 -0.3496 0.0450 0.0450 0.2976 0.2976 0.5724 0.5724 1.0656 1.0656 1.2851 1.2851 1.6849 1.6849 5.2777 5.2777 5.9357 5.9357 6.1351 6.1351 7.8163 7.8163 7.8938 7.8938 8.5438 8.5438 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 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 0.0243-0.1355 ( 8597 PWs) bands (ev): -19.7494 -19.7494 -19.6661 -19.6661 -17.4358 -17.4358 -17.3369 -17.3369 -10.0971 -10.0971 -9.8571 -9.8571 -9.2351 -9.2351 -9.1727 -9.1727 -8.4670 -8.4670 -8.3675 -8.3675 -6.4019 -6.4019 -5.8943 -5.8943 -5.7135 -5.7135 -5.5580 -5.5580 -5.1866 -5.1866 -4.9094 -4.9094 -4.8859 -4.8859 -4.2617 -4.2617 -3.9015 -3.9015 -3.7675 -3.7675 -3.6941 -3.6941 -0.9659 -0.9659 -0.8882 -0.8882 -0.5075 -0.5075 -0.2997 -0.2997 0.0156 0.0156 0.2483 0.2483 0.6041 0.6041 1.0951 1.0951 1.2852 1.2852 1.7094 1.7094 5.3284 5.3284 5.9366 5.9366 6.1500 6.1500 7.5590 7.5590 7.9364 7.9364 8.4704 8.4704 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 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 0.2069 0.1424 ( 8604 PWs) bands (ev): -19.7549 -19.7549 -19.6603 -19.6603 -17.4317 -17.4317 -17.3415 -17.3415 -10.0930 -10.0930 -9.8355 -9.8355 -9.2446 -9.2446 -9.2094 -9.2094 -8.4546 -8.4546 -8.3667 -8.3667 -6.3015 -6.3015 -6.0578 -6.0578 -5.6718 -5.6718 -5.5461 -5.5461 -5.1914 -5.1914 -4.9146 -4.9146 -4.8822 -4.8822 -4.1283 -4.1283 -3.9676 -3.9676 -3.8658 -3.8658 -3.6465 -3.6465 -1.0787 -1.0787 -0.6765 -0.6765 -0.5308 -0.5308 -0.3483 -0.3483 0.1405 0.1405 0.3041 0.3041 0.5058 0.5058 0.9949 0.9949 1.3484 1.3484 1.6226 1.6226 5.1634 5.1634 5.7956 5.7956 6.2226 6.2226 7.8500 7.8500 8.1008 8.1008 8.5197 8.5197 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 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 0.2069 0.3314 ( 8617 PWs) bands (ev): -19.7489 -19.7489 -19.6666 -19.6666 -17.4359 -17.4359 -17.3370 -17.3370 -10.0916 -10.0916 -9.8608 -9.8608 -9.2214 -9.2214 -9.1891 -9.1891 -8.4476 -8.4476 -8.3844 -8.3844 -6.4034 -6.4034 -5.8905 -5.8905 -5.7164 -5.7164 -5.5561 -5.5561 -5.1869 -5.1869 -4.9123 -4.9123 -4.8831 -4.8831 -4.2733 -4.2733 -3.9351 -3.9351 -3.7708 -3.7708 -3.6743 -3.6743 -0.9531 -0.9531 -0.7984 -0.7984 -0.4405 -0.4405 -0.3049 -0.3049 -0.0172 -0.0172 0.1498 0.1498 0.6198 0.6198 1.0560 1.0560 1.3581 1.3581 1.6572 1.6572 5.2509 5.2509 5.8207 5.8207 6.1499 6.1499 7.7920 7.7920 8.0574 8.0574 8.2387 8.2387 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 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 0.2069-0.0467 ( 8621 PWs) bands (ev): -19.7497 -19.7497 -19.6657 -19.6657 -17.4361 -17.4361 -17.3368 -17.3368 -10.1026 -10.1026 -9.8502 -9.8502 -9.2390 -9.2390 -9.1752 -9.1752 -8.4455 -8.4455 -8.3806 -8.3806 -6.3891 -6.3891 -5.8986 -5.8986 -5.7209 -5.7209 -5.5564 -5.5564 -5.1878 -5.1878 -4.9112 -4.9112 -4.8832 -4.8832 -4.2774 -4.2774 -3.9049 -3.9049 -3.7860 -3.7860 -3.6930 -3.6930 -0.9564 -0.9564 -0.7665 -0.7665 -0.4594 -0.4594 -0.3581 -0.3581 -0.0776 -0.0776 0.1878 0.1878 0.6442 0.6442 1.1176 1.1176 1.3076 1.3076 1.7445 1.7445 5.1556 5.1556 5.8782 5.8782 6.1044 6.1044 7.5866 7.5866 8.0409 8.0409 8.6099 8.6099 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 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 = 0.4000-0.1584-0.0352 ( 8597 PWs) bands (ev): -19.7549 -19.7549 -19.6603 -19.6603 -17.4321 -17.4321 -17.3411 -17.3411 -10.0929 -10.0929 -9.8364 -9.8364 -9.2518 -9.2518 -9.1902 -9.1902 -8.4848 -8.4848 -8.3496 -8.3496 -6.3030 -6.3030 -6.0588 -6.0588 -5.6692 -5.6692 -5.5471 -5.5471 -5.1901 -5.1901 -4.9147 -4.9147 -4.8818 -4.8818 -4.1321 -4.1321 -3.9748 -3.9748 -3.8610 -3.8610 -3.6490 -3.6490 -1.0217 -1.0217 -0.6517 -0.6517 -0.5002 -0.5002 -0.3655 -0.3655 0.0455 0.0455 0.3136 0.3136 0.4465 0.4465 1.0229 1.0229 1.3504 1.3504 1.6600 1.6600 5.2716 5.2716 5.7552 5.7552 6.2103 6.2103 7.7523 7.7523 7.9859 7.9859 8.2126 8.2126 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 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 = 0.4000-0.1584 0.1539 ( 8599 PWs) bands (ev): -19.7493 -19.7493 -19.6662 -19.6662 -17.4364 -17.4364 -17.3365 -17.3365 -10.1037 -10.1037 -9.8494 -9.8494 -9.2285 -9.2285 -9.1707 -9.1707 -8.4654 -8.4654 -8.3787 -8.3787 -6.3911 -6.3911 -5.8939 -5.8939 -5.7271 -5.7271 -5.5577 -5.5577 -5.1870 -5.1870 -4.9126 -4.9126 -4.8820 -4.8820 -4.2757 -4.2757 -3.9367 -3.9367 -3.7554 -3.7554 -3.6935 -3.6935 -0.9055 -0.9055 -0.6315 -0.6315 -0.5185 -0.5185 -0.3622 -0.3622 -0.1121 -0.1121 0.0996 0.0996 0.6340 0.6340 1.1111 1.1111 1.3137 1.3137 1.7504 1.7504 5.2119 5.2119 5.8435 5.8435 6.0680 6.0680 7.5776 7.5776 8.0713 8.0713 8.5362 8.5363 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 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 = 0.4000-0.1584-0.2242 ( 8620 PWs) bands (ev): -19.7493 -19.7493 -19.6662 -19.6662 -17.4363 -17.4363 -17.3366 -17.3366 -10.1001 -10.1001 -9.8544 -9.8544 -9.2068 -9.2068 -9.1954 -9.1954 -8.4573 -8.4573 -8.3802 -8.3802 -6.3992 -6.3992 -5.9013 -5.9013 -5.7112 -5.7112 -5.5579 -5.5579 -5.1865 -5.1865 -4.9135 -4.9135 -4.8837 -4.8837 -4.2768 -4.2768 -3.9248 -3.9248 -3.7504 -3.7504 -3.7114 -3.7114 -0.9504 -0.9504 -0.6963 -0.6963 -0.4808 -0.4808 -0.3174 -0.3174 -0.0540 -0.0540 0.1785 0.1785 0.5789 0.5789 1.0651 1.0651 1.3977 1.3977 1.6391 1.6391 5.1958 5.1958 5.7873 5.7873 6.1427 6.1427 7.8868 7.8868 8.0501 8.0501 8.2385 8.2385 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 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 3.3522 ev ! total energy = -304.67847448 Ry Harris-Foulkes estimate = -304.67847448 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.73350380 Ry hartree contribution = 127.73022695 Ry xc contribution = -95.45555158 Ry ewald contribution = -136.21964606 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CdH6C2I2xNOx2.save init_run : 3.02s CPU 3.21s WALL ( 1 calls) electrons : 66.90s CPU 70.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.73s WALL ( 1 calls) potinit : 0.30s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 54.21s CPU 55.03s WALL ( 11 calls) sum_band : 9.92s CPU 10.99s WALL ( 11 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.17s WALL ( 12 calls) newd : 2.55s CPU 3.84s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 529 calls) cegterg : 52.82s CPU 53.47s WALL ( 253 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.05s WALL ( 253 calls) addusdens : 2.17s CPU 3.13s WALL ( 11 calls) Called by *egterg: h_psi : 32.12s CPU 32.79s WALL ( 1172 calls) s_psi : 1.72s CPU 1.70s WALL ( 1172 calls) g_psi : 0.06s CPU 0.05s WALL ( 896 calls) cdiaghg : 15.42s CPU 15.50s WALL ( 1149 calls) cegterg:over : 1.94s CPU 1.96s WALL ( 896 calls) cegterg:upda : 1.40s CPU 1.31s WALL ( 896 calls) cegterg:last : 0.46s CPU 0.46s WALL ( 253 calls) cdiaghg:chol : 0.69s CPU 0.69s WALL ( 1149 calls) cdiaghg:inve : 0.42s CPU 0.45s WALL ( 1149 calls) cdiaghg:para : 0.93s CPU 0.87s WALL ( 2298 calls) Called by h_psi: h_psi:vloc : 28.03s CPU 28.65s WALL ( 1172 calls) h_psi:vnl : 4.01s CPU 4.08s WALL ( 1172 calls) add_vuspsi : 1.92s CPU 1.99s WALL ( 1172 calls) General routines calbec : 2.80s CPU 2.80s WALL ( 1425 calls) fft : 0.54s CPU 0.54s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 30.48s CPU 31.15s WALL ( 248928 calls) interpolate : 0.15s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 21.36s CPU 22.03s WALL ( 249376 calls) PWSCF : 1m16.07s CPU 1m23.33s WALL This run was terminated on: 4:26: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=