Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:57:21 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 108 48 14 3592 1046 165 Max 109 49 15 3595 1069 168 Sum 3893 1733 505 129333 38045 6017 bravais-lattice index = 14 lattice parameter (alat) = 10.8503 a.u. unit-cell volume = 903.2430 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 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)= 10.850253 celldm(2)= 1.000000 celldm(3)= 0.707107 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 0.707107 ) 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 1.414214 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 8 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 = 2 180 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( -0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( 0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2357023), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4714045), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7071068), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2357023), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4714045), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7071068), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.2500000 0.2357023), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.4714045), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0208333 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2357023), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4714045), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7071068), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2357023), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4714045), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7071068), wk = 0.0104167 k( 25) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( -0.2500000 0.2500000 -0.2357023), wk = 0.0416667 k( 27) = ( -0.2500000 0.2500000 -0.4714045), wk = 0.0416667 k( 28) = ( -0.2500000 0.2500000 0.7071068), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 25) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( -0.2500000 0.2500000 -0.1666667), wk = 0.0416667 k( 27) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 28) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0208333 Dense grid: 129333 G-vectors FFT dimensions: ( 72, 72, 50) Smooth grid: 38045 G-vectors FFT dimensions: ( 48, 48, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 276, 44) NL pseudopotentials 0.27 Mb ( 138, 130) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3594) G-vector shells 0.01 Mb ( 866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 276, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 130, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 35.99989, renormalised to 36.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 43.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.3 secs total energy = -207.88154721 Ry Harris-Foulkes estimate = -209.15063761 Ry estimated scf accuracy < 1.49961214 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.5 secs total energy = -208.29028492 Ry Harris-Foulkes estimate = -210.45527580 Ry estimated scf accuracy < 5.59288746 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.4 secs total energy = -208.54711939 Ry Harris-Foulkes estimate = -209.23517879 Ry estimated scf accuracy < 5.07827800 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 14.5 secs total energy = -208.94493319 Ry Harris-Foulkes estimate = -209.00138158 Ry estimated scf accuracy < 0.55346127 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 16.5 secs total energy = -208.92379808 Ry Harris-Foulkes estimate = -208.96267842 Ry estimated scf accuracy < 0.17197809 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 3.8 total cpu time spent up to now is 19.3 secs total energy = -208.95737753 Ry Harris-Foulkes estimate = -208.96088431 Ry estimated scf accuracy < 0.01270845 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 3.6 total cpu time spent up to now is 21.9 secs total energy = -208.95776274 Ry Harris-Foulkes estimate = -208.95951530 Ry estimated scf accuracy < 0.00467142 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 4.0 total cpu time spent up to now is 24.8 secs total energy = -208.95918910 Ry Harris-Foulkes estimate = -208.96029202 Ry estimated scf accuracy < 0.01339032 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 26.9 secs total energy = -208.95806786 Ry Harris-Foulkes estimate = -208.95938612 Ry estimated scf accuracy < 0.00570083 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 28.9 secs total energy = -208.95854662 Ry Harris-Foulkes estimate = -208.95855267 Ry estimated scf accuracy < 0.00022509 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 3.2 total cpu time spent up to now is 31.5 secs total energy = -208.95857672 Ry Harris-Foulkes estimate = -208.95860486 Ry estimated scf accuracy < 0.00022668 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 33.6 secs total energy = -208.95857937 Ry Harris-Foulkes estimate = -208.95858549 Ry estimated scf accuracy < 0.00003286 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-08, avg # of iterations = 1.8 total cpu time spent up to now is 35.7 secs total energy = -208.95858219 Ry Harris-Foulkes estimate = -208.95858264 Ry estimated scf accuracy < 0.00000204 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.2 total cpu time spent up to now is 38.2 secs total energy = -208.95858228 Ry Harris-Foulkes estimate = -208.95858248 Ry estimated scf accuracy < 0.00000083 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.1 total cpu time spent up to now is 40.8 secs total energy = -208.95858229 Ry Harris-Foulkes estimate = -208.95858236 Ry estimated scf accuracy < 0.00000024 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-10, avg # of iterations = 2.5 total cpu time spent up to now is 43.2 secs total energy = -208.95858229 Ry Harris-Foulkes estimate = -208.95858231 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 3.9 total cpu time spent up to now is 45.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4781 PWs) bands (ev): -13.1241 -13.1241 -12.6708 -12.6708 -12.4719 -12.4719 -11.5742 -11.5742 -6.8766 -6.8766 -6.8306 -6.8306 -5.2606 -5.2606 -5.1904 -5.1904 -4.9427 -4.9427 -3.1725 -3.1725 -1.1541 -1.1541 -0.9894 -0.9894 -0.9711 -0.9711 -0.8413 -0.8413 -0.0663 -0.0663 0.4249 0.4249 0.6359 0.6359 0.6777 0.6777 0.8893 0.8893 1.0686 1.0686 1.0949 1.0949 5.3228 5.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0136 0.0136 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2357 ( 4785 PWs) bands (ev): -13.0620 -13.0620 -12.6668 -12.6668 -12.4954 -12.4954 -11.5638 -11.5638 -6.8880 -6.8880 -6.8080 -6.8080 -5.2573 -5.2573 -5.2097 -5.2097 -4.9075 -4.9075 -3.1011 -3.1011 -1.2472 -1.2472 -1.0260 -1.0260 -0.9075 -0.9075 -0.7465 -0.7465 -0.2808 -0.2808 0.3556 0.3556 0.3844 0.3844 0.6095 0.6095 0.8138 0.8138 0.9834 0.9834 1.0155 1.0155 5.6042 5.6042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0877 0.0877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4714 ( 4744 PWs) bands (ev): -12.9046 -12.9046 -12.6589 -12.6589 -12.5740 -12.5740 -11.5427 -11.5427 -6.9201 -6.9201 -6.7595 -6.7595 -5.2829 -5.2829 -5.2400 -5.2400 -4.8062 -4.8062 -2.8917 -2.8917 -1.4812 -1.4812 -1.3017 -1.3017 -0.7737 -0.7737 -0.4996 -0.4996 -0.3022 -0.3022 0.0392 0.0392 0.1594 0.1594 0.4456 0.4456 0.4854 0.4854 0.7623 0.7623 0.8183 0.8183 6.2224 6.2224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7071 ( 4712 PWs) bands (ev): -12.7392 -12.7392 -12.6992 -12.6992 -12.6549 -12.6549 -11.5320 -11.5320 -6.9393 -6.9393 -6.7355 -6.7355 -5.3245 -5.3245 -5.2297 -5.2297 -4.7473 -4.7473 -2.7307 -2.7307 -1.6090 -1.6090 -1.5225 -1.5225 -0.6901 -0.6901 -0.2549 -0.2549 -0.1513 -0.1513 -0.0830 -0.0830 -0.0597 -0.0597 0.1898 0.1898 0.3449 0.3449 0.6507 0.6507 0.7201 0.7201 6.6086 6.6086 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4787 PWs) bands (ev): -13.0632 -13.0632 -12.6986 -12.6986 -12.5090 -12.5090 -11.5828 -11.5828 -6.8823 -6.8823 -6.8266 -6.8266 -5.2555 -5.2555 -5.2083 -5.2083 -4.9334 -4.9334 -3.0305 -3.0305 -1.2125 -1.2125 -0.9799 -0.9799 -0.8587 -0.8587 -0.7333 -0.7333 -0.1149 -0.1149 0.1294 0.1294 0.5505 0.5505 0.5886 0.5886 0.7911 0.7911 1.0403 1.0403 1.1350 1.1350 5.7063 5.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8802 0.8802 0.3084 0.3084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2357 ( 4767 PWs) bands (ev): -13.0065 -13.0065 -12.6919 -12.6919 -12.5255 -12.5255 -11.5744 -11.5744 -6.8888 -6.8888 -6.8061 -6.8061 -5.2546 -5.2546 -5.2119 -5.2119 -4.9031 -4.9031 -2.9967 -2.9967 -1.2894 -1.2894 -1.1270 -1.1270 -0.8146 -0.8146 -0.6910 -0.6910 -0.3076 -0.3076 0.0587 0.0587 0.4589 0.4589 0.5966 0.5966 0.7331 0.7331 0.9903 0.9903 1.0784 1.0784 5.9174 5.9174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1987 0.1987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4714 ( 4763 PWs) bands (ev): -12.8655 -12.8655 -12.6786 -12.6786 -12.5841 -12.5841 -11.5573 -11.5573 -6.9123 -6.9123 -6.7598 -6.7598 -5.2592 -5.2592 -5.2365 -5.2365 -4.8110 -4.8110 -2.9053 -2.9053 -1.5713 -1.5713 -1.4091 -1.4091 -0.7177 -0.7177 -0.5775 -0.5775 -0.4196 -0.4196 -0.0435 -0.0435 0.3164 0.3164 0.4656 0.4656 0.5791 0.5791 0.8066 0.8066 0.9994 0.9994 6.3240 6.3240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.4736 0.4736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7071 ( 4768 PWs) bands (ev): -12.7277 -12.7277 -12.6872 -12.6872 -12.6646 -12.6646 -11.5488 -11.5488 -6.9271 -6.9271 -6.7365 -6.7365 -5.2851 -5.2851 -5.2309 -5.2309 -4.7544 -4.7544 -2.8430 -2.8430 -1.7085 -1.7085 -1.5914 -1.5914 -0.6554 -0.6554 -0.4926 -0.4926 -0.3240 -0.3240 -0.2060 -0.2060 0.2710 0.2710 0.3454 0.3454 0.4812 0.4812 0.7851 0.7851 0.9037 0.9037 6.5363 6.5363 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4704 PWs) bands (ev): -12.9771 -12.9771 -12.7484 -12.7484 -12.5507 -12.5507 -11.5896 -11.5896 -6.8887 -6.8887 -6.8223 -6.8223 -5.2574 -5.2574 -5.2192 -5.2192 -4.9240 -4.9240 -2.8525 -2.8525 -1.3899 -1.3899 -0.8887 -0.8887 -0.7025 -0.7025 -0.4963 -0.4963 -0.2756 -0.2756 -0.1760 -0.1760 0.4852 0.4852 0.5582 0.5582 0.5586 0.5586 1.0443 1.0443 1.1692 1.1692 6.1657 6.1657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.8069 0.8069 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2357 ( 4756 PWs) bands (ev): -12.9269 -12.9269 -12.7388 -12.7388 -12.5588 -12.5588 -11.5838 -11.5838 -6.8900 -6.8900 -6.8039 -6.8039 -5.2551 -5.2551 -5.2113 -5.2113 -4.8988 -4.8988 -2.8766 -2.8766 -1.3309 -1.3309 -1.1400 -1.1400 -0.8156 -0.8156 -0.6215 -0.6215 -0.5319 -0.5319 0.0791 0.0791 0.4641 0.4641 0.5108 0.5108 0.7515 0.7515 0.9865 0.9865 1.0581 1.0581 6.2658 6.2658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4714 ( 4766 PWs) bands (ev): -12.8053 -12.8053 -12.7195 -12.7195 -12.5942 -12.5942 -11.5719 -11.5719 -6.9047 -6.9047 -6.7599 -6.7599 -5.2487 -5.2487 -5.2185 -5.2185 -4.8161 -4.8161 -2.9228 -2.9228 -1.6335 -1.6335 -1.4870 -1.4870 -0.7822 -0.7822 -0.5863 -0.5863 -0.5695 -0.5695 0.0096 0.0096 0.4392 0.4392 0.4697 0.4697 0.6417 0.6417 0.9349 0.9349 1.0713 1.0713 6.4194 6.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7071 ( 4772 PWs) bands (ev): -12.7099 -12.7099 -12.6806 -12.6806 -12.6749 -12.6749 -11.5658 -11.5658 -6.9155 -6.9155 -6.7373 -6.7373 -5.2511 -5.2511 -5.2239 -5.2239 -4.7612 -4.7612 -2.9391 -2.9391 -1.8706 -1.8706 -1.6329 -1.6329 -0.5982 -0.5982 -0.5655 -0.5655 -0.3681 -0.3681 -0.3032 -0.3032 0.4052 0.4052 0.4488 0.4488 0.4864 0.4864 0.9281 0.9281 1.1389 1.1389 6.4717 6.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4775 PWs) bands (ev): -13.0115 -13.0115 -12.7274 -12.7274 -12.5251 -12.5251 -11.5988 -11.5988 -6.8923 -6.8923 -6.8229 -6.8229 -5.2592 -5.2592 -5.2334 -5.2334 -4.9275 -4.9275 -2.8963 -2.8963 -1.1906 -1.1906 -0.9364 -0.9364 -0.8865 -0.8865 -0.6273 -0.6273 -0.1787 -0.1787 0.1866 0.1866 0.2728 0.2728 0.5525 0.5525 0.7711 0.7711 1.0189 1.0189 1.0540 1.0540 5.8856 5.8856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8642 0.8642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2357 ( 4751 PWs) bands (ev): -12.9612 -12.9612 -12.7148 -12.7148 -12.5409 -12.5409 -11.5873 -11.5873 -6.8955 -6.8955 -6.8034 -6.8034 -5.2632 -5.2632 -5.2234 -5.2234 -4.8975 -4.8975 -2.9205 -2.9205 -1.3876 -1.3876 -0.9957 -0.9957 -0.8986 -0.8986 -0.5674 -0.5674 -0.3973 -0.3973 0.1446 0.1446 0.2321 0.2321 0.6064 0.6064 0.7939 0.7939 0.9356 0.9356 1.0942 1.0942 6.0289 6.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1076 0.1076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4714 ( 4750 PWs) bands (ev): -12.8387 -12.8387 -12.6893 -12.6893 -12.5929 -12.5929 -11.5641 -11.5641 -6.9108 -6.9108 -6.7595 -6.7595 -5.2644 -5.2644 -5.2264 -5.2264 -4.8143 -4.8143 -2.9733 -2.9733 -1.6958 -1.6958 -1.3660 -1.3660 -0.8640 -0.8640 -0.5515 -0.5515 -0.3854 -0.3854 0.0833 0.0833 0.2211 0.2211 0.5892 0.5892 0.7285 0.7285 0.8729 0.8729 1.0242 1.0242 6.2075 6.2075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2997 0.2997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7071 ( 4758 PWs) bands (ev): -12.7288 -12.7288 -12.6821 -12.6821 -12.6611 -12.6611 -11.5524 -11.5524 -6.9213 -6.9213 -6.7373 -6.7373 -5.2651 -5.2651 -5.2335 -5.2335 -4.7636 -4.7636 -2.9957 -2.9957 -1.7903 -1.7903 -1.6343 -1.6343 -0.8504 -0.8504 -0.5182 -0.5182 -0.2142 -0.2142 -0.0559 -0.0559 0.3078 0.3078 0.4444 0.4444 0.7203 0.7203 0.8934 0.8934 0.9153 0.9153 6.2560 6.2560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4746 PWs) bands (ev): -12.9289 -12.9289 -12.7499 -12.7499 -12.5878 -12.5878 -11.6068 -11.6068 -6.9008 -6.9008 -6.8186 -6.8186 -5.2809 -5.2809 -5.2304 -5.2304 -4.9184 -4.9184 -2.7905 -2.7905 -1.1324 -1.1324 -0.8428 -0.8428 -0.7776 -0.7776 -0.4043 -0.4043 -0.2696 -0.2696 -0.1640 -0.1640 0.2464 0.2464 0.4282 0.4282 0.5467 0.5467 0.9867 0.9867 1.0554 1.0554 6.2882 6.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9064 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2357 ( 4760 PWs) bands (ev): -12.8841 -12.8841 -12.7391 -12.7391 -12.5925 -12.5925 -11.5974 -11.5974 -6.8980 -6.8980 -6.8004 -6.8004 -5.2689 -5.2689 -5.2218 -5.2218 -4.8924 -4.8924 -2.8693 -2.8693 -1.3665 -1.3665 -1.0209 -1.0209 -0.8152 -0.8152 -0.5734 -0.5734 -0.3855 -0.3855 0.0000 0.0000 0.3192 0.3192 0.4819 0.4819 0.6821 0.6821 0.9525 0.9525 1.1018 1.1018 6.3006 6.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4714 ( 4738 PWs) bands (ev): -12.7797 -12.7797 -12.7167 -12.7167 -12.6150 -12.6150 -11.5786 -11.5786 -6.9036 -6.9036 -6.7574 -6.7574 -5.2513 -5.2513 -5.2104 -5.2104 -4.8144 -4.8144 -3.0224 -3.0224 -1.7817 -1.7817 -1.5742 -1.5742 -0.8373 -0.8373 -0.4433 -0.4433 -0.3285 -0.3285 -0.0610 -0.0610 0.4159 0.4159 0.5624 0.5624 0.7523 0.7523 1.0096 1.0096 1.0897 1.0897 6.2429 6.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7537 0.7537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7071 ( 4744 PWs) bands (ev): -12.7110 -12.7110 -12.6772 -12.6772 -12.6698 -12.6698 -11.5692 -11.5692 -6.9099 -6.9099 -6.7349 -6.7349 -5.2376 -5.2376 -5.2151 -5.2151 -4.7625 -4.7625 -3.0859 -3.0859 -1.9526 -1.9526 -1.8537 -1.8537 -0.8567 -0.8567 -0.2933 -0.2933 -0.2440 -0.2440 -0.1602 -0.1602 0.4956 0.4956 0.5403 0.5403 0.7321 0.7321 0.9930 0.9930 1.1120 1.1120 6.1789 6.1789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9395 0.9395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4784 PWs) bands (ev): -12.8683 -12.8683 -12.7360 -12.7360 -12.6536 -12.6536 -11.6230 -11.6230 -6.9134 -6.9134 -6.8148 -6.8148 -5.3164 -5.3164 -5.2270 -5.2270 -4.9126 -4.9126 -2.7205 -2.7205 -0.9169 -0.9169 -0.8347 -0.8347 -0.6877 -0.6877 -0.2552 -0.2552 -0.1447 -0.1447 -0.0993 -0.0993 -0.0586 -0.0586 0.1325 0.1325 0.3352 0.3352 0.9561 0.9561 1.0308 1.0308 6.4324 6.4324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2357 ( 4736 PWs) bands (ev): -12.8288 -12.8288 -12.7299 -12.7299 -12.6484 -12.6484 -11.6105 -11.6105 -6.9060 -6.9060 -6.7971 -6.7971 -5.2915 -5.2915 -5.2218 -5.2218 -4.8872 -4.8872 -2.8612 -2.8612 -1.2692 -1.2692 -1.0733 -1.0733 -0.9016 -0.9016 -0.3621 -0.3621 -0.2324 -0.2324 -0.0669 -0.0669 0.2809 0.2809 0.3181 0.3181 0.6222 0.6222 0.9820 0.9820 1.0408 1.0408 6.3350 6.3350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0366 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4714 ( 4760 PWs) bands (ev): -12.7414 -12.7414 -12.7178 -12.7178 -12.6444 -12.6444 -11.5854 -11.5854 -6.9026 -6.9026 -6.7547 -6.7547 -5.2539 -5.2539 -5.2020 -5.2020 -4.8133 -4.8133 -3.1081 -3.1081 -1.8432 -1.8432 -1.7164 -1.7164 -0.9461 -0.9461 -0.2104 -0.2104 -0.1777 -0.1777 -0.0530 -0.0530 0.4626 0.4626 0.5407 0.5407 0.8921 0.8921 1.0639 1.0639 1.0762 1.0762 6.0650 6.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9378 0.9378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7071 ( 4816 PWs) bands (ev): -12.7119 -12.7119 -12.6742 -12.6742 -12.6648 -12.6648 -11.5726 -11.5726 -6.9048 -6.9048 -6.7321 -6.7321 -5.2365 -5.2365 -5.1933 -5.1933 -4.7628 -4.7628 -3.2030 -3.2030 -2.0917 -2.0917 -2.0038 -2.0038 -0.9703 -0.9703 -0.1869 -0.1869 -0.0726 -0.0726 -0.0461 -0.0461 0.5997 0.5997 0.6089 0.6089 0.9159 0.9159 1.0823 1.0823 1.1049 1.1049 5.9084 5.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1652 0.1652 0.0911 0.0911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.0000 ( 4775 PWs) bands (ev): -13.0031 -13.0031 -12.7037 -12.7037 -12.5654 -12.5654 -11.5924 -11.5924 -6.8903 -6.8903 -6.8223 -6.8223 -5.2579 -5.2579 -5.2259 -5.2259 -4.9242 -4.9242 -2.9406 -2.9406 -1.0385 -1.0385 -0.8736 -0.8736 -0.8596 -0.8596 -0.6401 -0.6401 -0.1913 -0.1913 -0.0984 -0.0984 0.4447 0.4447 0.4901 0.4901 0.6965 0.6965 0.9861 0.9861 1.0610 1.0610 6.0715 6.0715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.2357 ( 4751 PWs) bands (ev): -12.9507 -12.9507 -12.6986 -12.6986 -12.5724 -12.5724 -11.5853 -11.5853 -6.8912 -6.8912 -6.8032 -6.8032 -5.2538 -5.2538 -5.2174 -5.2174 -4.8972 -4.8972 -2.9472 -2.9472 -1.3794 -1.3794 -1.0704 -1.0704 -0.6530 -0.6530 -0.5723 -0.5723 -0.2912 -0.2912 -0.2237 -0.2237 0.4640 0.4640 0.5097 0.5097 0.5792 0.5792 0.9971 0.9971 1.1441 1.1441 6.1800 6.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9933 0.9933 0.4709 0.4709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.4714 ( 4750 PWs) bands (ev): -12.8244 -12.8244 -12.6886 -12.6886 -12.6057 -12.6057 -11.5718 -11.5718 -6.9050 -6.9050 -6.7578 -6.7578 -5.2416 -5.2416 -5.2254 -5.2254 -4.8107 -4.8107 -2.9569 -2.9569 -1.7429 -1.7429 -1.5286 -1.5286 -0.6416 -0.6416 -0.4472 -0.4472 -0.3666 -0.3666 -0.2276 -0.2276 0.4609 0.4609 0.4793 0.4793 0.5456 0.5456 0.9615 0.9615 1.0866 1.0866 6.3714 6.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.9131 0.9131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.7071 ( 4758 PWs) bands (ev): -12.7070 -12.7070 -12.6836 -12.6836 -12.6751 -12.6751 -11.5655 -11.5655 -6.9152 -6.9152 -6.7344 -6.7344 -5.2417 -5.2417 -5.2302 -5.2302 -4.7536 -4.7536 -2.9542 -2.9542 -1.8721 -1.8721 -1.7768 -1.7768 -0.6765 -0.6765 -0.4553 -0.4553 -0.3847 -0.3847 -0.1047 -0.1047 0.4148 0.4148 0.4401 0.4401 0.6898 0.6898 0.8846 0.8846 0.9588 0.9588 6.4517 6.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.5776 ev ! total energy = -208.95858230 Ry Harris-Foulkes estimate = -208.95858230 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.69911115 Ry hartree contribution = 54.65257247 Ry xc contribution = -63.77104449 Ry ewald contribution = -124.14029575 Ry smearing contrib. (-TS) = -0.00070338 Ry convergence has been achieved in 17 iterations Writing output data file HgxNClx2.save init_run : 1.23s CPU 1.45s WALL ( 1 calls) electrons : 37.60s CPU 42.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.83s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 28.88s CPU 30.97s WALL ( 17 calls) sum_band : 6.86s CPU 7.94s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.11s WALL ( 18 calls) newd : 1.70s CPU 2.85s WALL ( 18 calls) mix_rho : 0.08s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 980 calls) cegterg : 26.66s CPU 27.19s WALL ( 476 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.55s WALL ( 476 calls) addusdens : 1.07s CPU 2.04s WALL ( 17 calls) Called by *egterg: h_psi : 17.26s CPU 17.69s WALL ( 1690 calls) s_psi : 1.23s CPU 1.18s WALL ( 1690 calls) g_psi : 0.06s CPU 0.05s WALL ( 1186 calls) cdiaghg : 6.22s CPU 6.26s WALL ( 1662 calls) cegterg:over : 0.66s CPU 0.75s WALL ( 1186 calls) cegterg:upda : 0.64s CPU 0.64s WALL ( 1186 calls) cegterg:last : 0.24s CPU 0.29s WALL ( 476 calls) cdiaghg:chol : 0.30s CPU 0.38s WALL ( 1662 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 1662 calls) cdiaghg:para : 0.42s CPU 0.38s WALL ( 3324 calls) Called by h_psi: h_psi:vloc : 14.58s CPU 14.99s WALL ( 1690 calls) h_psi:vnl : 2.62s CPU 2.64s WALL ( 1690 calls) add_vuspsi : 1.49s CPU 1.32s WALL ( 1690 calls) General routines calbec : 1.62s CPU 1.78s WALL ( 2166 calls) fft : 0.26s CPU 0.26s WALL ( 542 calls) ffts : 0.03s CPU 0.02s WALL ( 140 calls) fftw : 15.88s CPU 16.46s WALL ( 240956 calls) interpolate : 0.09s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 7.66s CPU 7.66s WALL ( 241638 calls) PWSCF : 42.08s CPU 50.53s WALL This run was terminated on: 16:58:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=